From ff2dcfc008362fecd410fd51b26f3ef5ccb5d4e9 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Thu, 2 Apr 2026 15:06:25 -0700 Subject: [PATCH 001/140] Converted MAPED code to torch, added batching --- src/quantem/core/utils/imaging_utils.py | 33 +- src/quantem/diffraction/__init__.py | 5 +- src/quantem/diffraction/maped.py | 1314 ++++++++++++++++++++--- 3 files changed, 1215 insertions(+), 137 deletions(-) diff --git a/src/quantem/core/utils/imaging_utils.py b/src/quantem/core/utils/imaging_utils.py index 3c856ba7..1dcc50db 100644 --- a/src/quantem/core/utils/imaging_utils.py +++ b/src/quantem/core/utils/imaging_utils.py @@ -6,8 +6,7 @@ import numpy as np import torch from numpy.typing import NDArray -from scipy.ndimage import gaussian_filter -from scipy.ndimage import map_coordinates +from scipy.ndimage import gaussian_filter, map_coordinates from quantem.core.utils.utils import generate_batches @@ -60,7 +59,9 @@ def _upsampled_correlation_numpy( globalShift = math.floor(math.ceil(upsampleFactor * 1.5) / 2.0) upsampleCenter = float(globalShift) - (float(upsampleFactor) * xyShift) - im_up = dft_upsample(np.conj(imageCorr), upsampleFactor, (float(upsampleCenter[0]), float(upsampleCenter[1]))) + im_up = dft_upsample( + np.conj(imageCorr), upsampleFactor, (float(upsampleCenter[0]), float(upsampleCenter[1])) + ) imageCorrUpsample = np.conj(im_up) flat_idx = int(np.argmax(imageCorrUpsample.real)) @@ -176,14 +177,18 @@ def cross_correlation_shift( def cross_correlation_shift_torch( - im_ref: torch.Tensor, im: torch.Tensor, upsample_factor: int = 2 + im_ref: torch.Tensor, im: torch.Tensor, upsample_factor: int = 2, fft_input: bool = False ) -> torch.Tensor: """ Align two real images using Fourier cross-correlation and DFT upsampling. Returns dx, dy in pixel units (signed shifts). """ - G1 = torch.fft.fft2(im_ref) - G2 = torch.fft.fft2(im) + if fft_input: + G1 = im_ref + G2 = im + else: + G1 = torch.fft.fft2(im_ref) + G2 = torch.fft.fft2(im) xy_shift = align_images_fourier_torch(G1, G2, upsample_factor) @@ -271,12 +276,8 @@ def upsampled_correlation_torch( patch = imageCorrUpsample.real[r - 1 : r + 2, c - 1 : c + 2] if patch.shape == (3, 3): icc = patch - dx = (icc[2, 1] - icc[0, 1]) / ( - 4.0 * icc[1, 1] - 2.0 * icc[2, 1] - 2.0 * icc[0, 1] - ) - dy = (icc[1, 2] - icc[1, 0]) / ( - 4.0 * icc[1, 1] - 2.0 * icc[1, 2] - 2.0 * icc[1, 0] - ) + dx = (icc[2, 1] - icc[0, 1]) / (4.0 * icc[1, 1] - 2.0 * icc[2, 1] - 2.0 * icc[0, 1]) + dy = (icc[1, 2] - icc[1, 0]) / (4.0 * icc[1, 1] - 2.0 * icc[1, 2] - 2.0 * icc[1, 0]) dx = dx.item() dy = dy.item() else: @@ -383,7 +384,9 @@ def weighted_cross_correlation_shift( if weight_real is not None: w = np.asarray(weight_real) if w.shape != cc_real.shape: - raise ValueError(f"weight_real.shape={w.shape} must match correlation shape {cc_real.shape}.") + raise ValueError( + f"weight_real.shape={w.shape} must match correlation shape {cc_real.shape}." + ) cc_pick = cc_real * w else: cc_pick = cc_real @@ -422,7 +425,9 @@ def weighted_cross_correlation_shift( return shift_rc if im is None: - raise ValueError("return_shifted_image=True requires `im` (or its FFT via fft_input=True).") + raise ValueError( + "return_shifted_image=True requires `im` (or its FFT via fft_input=True)." + ) if F_im is None: F_im = np.asarray(im) if fft_input else np.fft.fft2(np.asarray(im)) diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index 2a79312b..8eb0937c 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1,3 +1,6 @@ from quantem.diffraction.polar import RDF as RDF -from quantem.diffraction.strain_autocorrelation import StrainMapAutocorrelation as StrainMapAutocorrelation +from quantem.diffraction.strain_autocorrelation import ( + StrainMapAutocorrelation as StrainMapAutocorrelation, +) from quantem.diffraction.maped import MAPED as MAPED +from quantem.diffraction.maped import MAPEDTorch as MAPEDTorch diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 3b5154c0..ad639d07 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1,17 +1,25 @@ from __future__ import annotations +import math import warnings from typing import Any, Sequence import numpy as np -from scipy.ndimage import gaussian_filter, shift as ndi_shift +import torch +import torch.nn.functional as F +import torchvision +from scipy.ndimage import gaussian_filter +from scipy.ndimage import shift as ndi_shift from scipy.signal import convolve2d from scipy.signal.windows import tukey from tqdm import tqdm from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize -from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift +from quantem.core.utils.imaging_utils import ( + cross_correlation_shift_torch, + weighted_cross_correlation_shift, +) from quantem.core.visualization import show_2d @@ -55,10 +63,14 @@ def from_datasets(cls, datasets: Sequence[Dataset4dstem]) -> MAPED: ds_list: list[Dataset4dstem] = [] for d in datasets: if not isinstance(d, Dataset4dstem): - raise TypeError("MAPED.from_datasets expects a sequence of Dataset4dstem instances.") + raise TypeError( + "MAPED.from_datasets expects a sequence of Dataset4dstem instances." + ) ds_list.append(d) if not ds_list: - raise ValueError("MAPED.from_datasets expects a non-empty sequence of Dataset4dstem instances.") + raise ValueError( + "MAPED.from_datasets expects a non-empty sequence of Dataset4dstem instances." + ) return cls(datasets=ds_list, _token=cls._token) def preprocess( @@ -87,7 +99,9 @@ def preprocess( else: self.scales = np.asarray(list(scale), dtype=float) if self.scales.shape != (n,): - raise ValueError("scale must be a scalar or a sequence with the same length as datasets.") + raise ValueError( + "scale must be a scalar or a sequence with the same length as datasets." + ) if np.any(self.scales == 0): raise ValueError("scale entries must be nonzero.") @@ -119,7 +133,9 @@ def preprocess( if plot_summary: tiles = [[(self.im_bf[i] / self.scales[i]), self.dp_mean[i]] for i in range(n)] - titles = [[f"{i} - Mean Bright Field", f"{i} - Mean Diffraction Pattern"] for i in range(n)] + titles = [ + [f"{i} - Mean Bright Field", f"{i} - Mean Diffraction Pattern"] for i in range(n) + ] show_2d(tiles, title=titles, **plot_kwargs) return self @@ -172,7 +188,9 @@ def diffraction_origin( for i in range(n): dp = np.asarray(self.dp_mean[i]) if sigma is not None and float(sigma) > 0: - dp_use = gaussian_filter(dp.astype(float, copy=False), float(sigma), mode="nearest") + dp_use = gaussian_filter( + dp.astype(float, copy=False), float(sigma), mode="nearest" + ) else: dp_use = dp r, c = np.unravel_index(int(np.argmax(dp_use)), dp_use.shape) @@ -184,7 +202,9 @@ def diffraction_origin( else: origins_list = list(origins) if len(origins_list) != n: - raise ValueError("origins must be a single (row,col) tuple or a list of length n.") + raise ValueError( + "origins must be a single (row,col) tuple or a list of length n." + ) origins_arr = np.asarray(origins_list, dtype=int) if origins_arr.shape != (n, 2): raise ValueError("origins must have shape (n, 2) after conversion.") @@ -240,13 +260,16 @@ def diffraction_align( if not hasattr(self, "dp_mean"): raise RuntimeError("Run preprocess() first so self.dp_mean exists.") if not hasattr(self, "diffraction_origins"): - raise RuntimeError("Run diffraction_origin() first so self.diffraction_origins exists.") + raise RuntimeError( + "Run diffraction_origin() first so self.diffraction_origins exists." + ) H, W = np.asarray(self.dp_mean[0]).shape - w = tukey(H, alpha=2.0 * float(edge_blend) / float(H))[:, None] * tukey( - W, alpha=2.0 * float(edge_blend) / float(W) - )[None, :] + w = ( + tukey(H, alpha=2.0 * float(edge_blend) / float(H))[:, None] + * tukey(W, alpha=2.0 * float(edge_blend) / float(W))[None, :] + ) r = np.fft.fftfreq(H, 1.0 / float(H))[:, None] c = np.fft.fftfreq(W, 1.0 / float(W))[None, :] @@ -296,8 +319,7 @@ def diffraction_align( return self - - def real_space_align( + def real_space_align( # torch.grid_sample self, num_images=None, num_iter: int = 3, @@ -592,7 +614,9 @@ def merge_datasets( elif s == "median": pad_val_dp = float(np.median(v)) else: - raise ValueError("diffraction_pad_val must be a float or one of {'min','max','mean','median'}.") + raise ValueError( + "diffraction_pad_val must be a float or one of {'min','max','mean','median'}." + ) else: pad_val_dp = float(diffraction_pad_val) @@ -761,132 +785,1178 @@ def merge_datasets( return dataset_merged -def shift_images( - images, - shifts_rc, - edge_blend: float = 8.0, - padding=None, - pad_val: str | float = 0.0, - shift_method: str = "bilinear", -): +class MAPEDTorch(AutoSerialize): """ - Shift and blend a stack of 2D images into a common padded canvas. - - Parameters - ---------- - images - Sequence of (H, W) arrays. - shifts_rc - Array-like of shape (n, 2) with (row, col) shifts for each image. - edge_blend - Tukey taper width in pixels for image blending. - padding - Output padding. If None, set from max shift and edge_blend. - pad_val - Fill value outside support ('min','max','mean','median' or float). - shift_method - 'bilinear' or 'fourier'. + Merge-Averaged Precession Electron Diffraction (MAPED) helper coded in PyTorch. - Returns - ------- - np.ndarray - Blended image of shape (H + 2*padding, W + 2*padding). + This class manages a set of 4D-STEM datasets and provides utilities to: + - compute mean BF and mean DP summaries, + - choose/find diffraction origins, + - align diffraction space and real space, + - merge datasets into a single composite Dataset4dstem. """ - images = [np.asarray(im, dtype=float) for im in images] - if len(images) == 0: - raise ValueError("images must be non-empty") - H, W = images[0].shape - for im in images: - if im.shape != (H, W): - raise ValueError("all images must have the same shape") + _token = object() - shifts_rc = np.asarray(shifts_rc, dtype=float) - if shifts_rc.shape != (len(images), 2): - raise ValueError("shifts_rc must have shape (len(images), 2)") + def __init__( + self, + datasets: list[torch.Tensor], + device: str | Any, + dtype: str | Any, + _token: object | None = None, + ): + if _token is not self._token: + raise RuntimeError("Use MAPED.from_datasets() to instantiate this class.") + super().__init__() + self.datasets = datasets + self.metadata: dict[str, Any] = {} + self.device = device + self.dtype = dtype - if isinstance(pad_val, str): - s = pad_val.strip().lower() - v = np.stack(images, axis=0).reshape(-1) - if s == "min": - pad_val_f = float(np.min(v)) - elif s == "max": - pad_val_f = float(np.max(v)) - elif s == "mean": - pad_val_f = float(np.mean(v)) - elif s == "median": - pad_val_f = float(np.median(v)) + @classmethod + def from_datasets(cls, datasets: Sequence[torch.Tensor]) -> MAPED: + """ + Construct a MAPED instance from a non-empty sequence of Dataset4dstem. + + Parameters + ---------- + datasets + Sequence of Dataset4dstem instances. + + Returns + ------- + MAPED + New MAPED instance. + """ + if not isinstance(datasets, Sequence) or isinstance(datasets, (str, bytes)): + raise TypeError("MAPED.from_datasets expects a sequence of Torch tensor instances.") + ds_list: list[torch.Tensor] = [] + for d in datasets: + if not isinstance(d, torch.Tensor): + raise TypeError( + "MAPED.from_datasets expects a sequence of Torch tensor instances." + ) + ds_list.append(d) + + dtypes = np.array([dataset.dtype for dataset in datasets]) + devices = np.array([dataset.device for dataset in datasets]) + + # check that all datasets have the same dtype and device + if not np.all(dtypes == dtypes[0]): + raise TypeError("All datasets need to have the same type") + if not np.all(devices == devices[0]): + raise TypeError("All datasets need to have the same device") + + if not ds_list: + raise ValueError( + "MAPED.from_datasets expects a non-empty sequence of Torch tensor instances." + ) + return cls(datasets=ds_list, _token=cls._token, device=devices[0], dtype=dtypes[0]) + + def preprocess( + self, + plot_summary: bool = True, + scale: float | Sequence[float] | None = None, + **plot_kwargs: Any, + ) -> MAPED: + """ + Compute dataset summary images. + + Stores + ------ + self.scales : torch.tensor + Per-dataset scaling factors (n,). + self.dp_mean : list[torch.tensor] + Mean diffraction patterns (H, W), one per dataset. + self.im_bf : list[torch.tensor] + Mean bright-field images (R, C), one per dataset. + """ + n = len(self.datasets) + + if scale is None: + self.scales = torch.ones(n, dtype=self.dtype, device=self.device) + elif isinstance(scale, (int, float, np.floating)): + self.scales = torch.full(n, float(scale), dtype=float) else: - raise ValueError("pad_val must be a float or one of {'min','max','mean','median'}") - else: - pad_val_f = float(pad_val) + self.scales = torch.tensor(scale, dtype=self.dtype, device=self.device) + if self.scales.dim != (n,): + raise ValueError( + "scale must be a scalar or a sequence with the same length as datasets." + ) + if torch.any(self.scales == 0): + raise ValueError("scale entries must be nonzero.") - if padding is None: - max_shift = float(np.max(np.abs(shifts_rc))) if shifts_rc.size else 0.0 - padding = int(np.ceil(max_shift + float(edge_blend))) + 2 - padding = int(padding) + self.dp_mean: list[torch.Tensor] = [] + self.im_bf: list[torch.Tensor] = [] - alpha_r = min(1.0, 2.0 * float(edge_blend) / float(H)) if edge_blend > 0 else 0.0 - alpha_c = min(1.0, 2.0 * float(edge_blend) / float(W)) if edge_blend > 0 else 0.0 - w = tukey(H, alpha=alpha_r)[:, None] * tukey(W, alpha=alpha_c)[None, :] - w = w.astype(float, copy=False) + for d in self.datasets: + dp_arr = torch.mean(d, dim=(0, 1)) - Hp = H + 2 * padding - Wp = W + 2 * padding + im_bf_arr = torch.mean(d, dim=(2, 3)) - stack_w = np.zeros((len(images), Hp, Wp), dtype=float) - stack = np.zeros_like(stack_w) + self.dp_mean.append(dp_arr) + self.im_bf.append(im_bf_arr) - r0 = padding - c0 = padding - stack_w[:, r0 : r0 + H, c0 : c0 + W] = w[None, :, :] - for ind, im in enumerate(images): - stack[ind, r0 : r0 + H, c0 : c0 + W] = im * w + if plot_summary: + tiles = [[(self.im_bf[i] / self.scales[i]), self.dp_mean[i]] for i in range(n)] + titles = [ + [f"{i} - Mean Bright Field", f"{i} - Mean Diffraction Pattern"] for i in range(n) + ] + show_2d(tiles, title=titles, **plot_kwargs) - method = str(shift_method).strip().lower() - if method not in {"bilinear", "fourier"}: - raise ValueError("shift_method must be 'bilinear' or 'fourier'") + return self - if method == "fourier": - kr = np.fft.fftfreq(Hp)[:, None] - kc = np.fft.fftfreq(Wp)[None, :] - for ind in range(len(images)): - dr, dc = shifts_rc[ind, 0], shifts_rc[ind, 1] - ramp = np.exp(-2j * np.pi * (kr * dr + kc * dc)) + def diffraction_origin( + self, + origins=None, + sigma=None, + plot_origins: bool = True, + plot_indices=None, + **plot_kwargs: Any, + ) -> MAPED: + """ + Choose or automatically find the origin in diffraction space. - F = np.fft.fft2(stack[ind]) - stack[ind] = np.fft.ifft2(F * ramp).real + Parameters + ---------- + origins + Optional manual origins. Can be: + - a single (row, col) tuple, applied to all datasets + - a list of (row, col) tuples of length n (one per dataset) + sigma + Optional low-pass smoothing sigma (pixels) applied to each mean DP prior to peak finding. + plot_origins + If True, plot mean diffraction patterns with overlaid origin markers. + plot_indices + Optional indices to plot. If None, plots all datasets. + **plot_kwargs + Passed to show_2d. - Fw = np.fft.fft2(stack_w[ind]) - stack_w[ind] = np.fft.ifft2(Fw * ramp).real - stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) - else: - for ind in range(len(images)): - stack[ind] = ndi_shift( - stack[ind], - shift=(shifts_rc[ind, 0], shifts_rc[ind, 1]), - order=1, - mode="constant", - cval=0.0, - prefilter=False, - ) - stack_w[ind] = ndi_shift( - stack_w[ind], - shift=(shifts_rc[ind, 0], shifts_rc[ind, 1]), - order=1, - mode="constant", - cval=0.0, - prefilter=False, + Stores + ------ + self.diffraction_origins : np.ndarray + Array of shape (n, 2) with integer (row, col) origins. + """ + n = len(self.datasets) + if not hasattr(self, "dp_mean"): + raise RuntimeError("Run preprocess() first so self.dp_mean exists.") + + if plot_indices is None: + plot_indices_list = list(range(n)) + else: + plot_indices_list = list(plot_indices) + for i in plot_indices_list: + if i < 0 or i >= n: + raise IndexError("plot_indices contains an out-of-range index.") + + if sigma is not None and float(sigma) > 0: + gaussian_filter_torch = torchvision.transforms.GaussianBlur( + kernel_size=[2 * int(2 * float(sigma)) + 1, 2 * int(2 * float(sigma)) + 1], + sigma=[sigma, sigma], ) - stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) - edge_w = np.clip(1.0 - np.sum(stack_w, axis=0), 0.0, 1.0) + dp_means_use = gaussian_filter_torch(torch.stack(self.dp_mean)) + else: + dp_means_use = torch.stack(self.dp_mean) - num = np.sum(stack, axis=0) + edge_w * pad_val_f - den = np.sum(stack_w, axis=0) + edge_w + if origins is None: + origins_arr = torch.zeros((n, 2), dtype=torch.int) + for i in range(n): + dp_use = dp_means_use[i] - out = np.empty_like(num) - np.divide(num, den, out=out, where=den != 0.0) - out[den == 0.0] = 0.0 + r, c = torch.unravel_index(torch.argmax(dp_use), dp_use.shape) + origins_arr[i, 0] = int(r) + origins_arr[i, 1] = int(c) + else: + if isinstance(origins, tuple) and len(origins) == 2: + origins_arr = torch.tile( + torch.tensor(origins, dtype=torch.int, device=self.device)[None, :], (n, 1) + ) + else: + origins_list = list(origins) + if len(origins_list) != n: + raise ValueError( + "origins must be a single (row,col) tuple or a list of length n." + ) + origins_arr = torch.tensor(origins_list, dtype=torch.int, device=self.device) + if origins_arr.shape != (n, 2): + raise ValueError("origins must have shape (n, 2) after conversion.") + + self.diffraction_origins = origins_arr + + if plot_origins: + arrays = [np.asarray(self.dp_mean[i].cpu()) for i in plot_indices_list] + titles = [f"{i} - Mean Diffraction Pattern" for i in plot_indices_list] + fig, ax = show_2d(arrays, title=titles, returnfig=True, **plot_kwargs) + axs = np.ravel(np.asarray(ax, dtype=object)) + for j, i in enumerate(plot_indices_list): + r, c = self.diffraction_origins[i].cpu().numpy() + axs[j].plot([c], [r], marker="+", color="red", markersize=16, markeredgewidth=2) + + return self + + def diffraction_align( + self, + edge_blend: float = 16.0, + padding=None, + pad_val: str | float = "min", + upsample_factor: int = 100, + weight_scale: float = 1 / 8, + plot_aligned: bool = True, + **plot_kwargs: Any, + ) -> MAPED: + """ + Align mean diffraction patterns using weighted cross-correlation in Fourier space. + + Parameters + ---------- + edge_blend + Tukey window edge taper (pixels). + padding + Passed to shift_images for plotting. + pad_val + Passed to shift_images for plotting. + upsample_factor + Subpixel upsampling factor for correlation peak estimation. + weight_scale + Radial weight falloff scale (fraction of mean DP size). + plot_aligned + If True, plot aligned mean diffraction patterns. + **plot_kwargs + Passed to show_2d when plotting. + + Stores + ------ + self.diffraction_shifts : np.ndarray + Array of shape (n, 2) with (row, col) shifts to align diffraction patterns. + """ + if not hasattr(self, "dp_mean"): + raise RuntimeError("Run preprocess() first so self.dp_mean exists.") + if not hasattr(self, "diffraction_origins"): + raise RuntimeError( + "Run diffraction_origin() first so self.diffraction_origins exists." + ) + + H, W = self.dp_mean[0].shape + + w = ( + tukey_torch( + H, + alpha=2.0 * float(edge_blend) / float(H), + device=self.device, + dtype=torch.float32, + )[:, None] + * tukey_torch( + W, + alpha=2.0 * float(edge_blend) / float(W), + device=self.device, + dtype=torch.float32, + )[None, :] + ) + + r = torch.fft.fftfreq(H, 1.0 / float(H))[:, None] + c = torch.fft.fftfreq(W, 1.0 / float(W))[None, :] + + n = len(self.dp_mean) + self.diffraction_shifts = torch.zeros((n, 2), device=self.device, dtype=torch.float32) + + G_ref = torch.fft.fft2(w * self.dp_mean[0]) + xy0 = self.diffraction_origins[0] + + for ind in range(1, n): + G = torch.fft.fft2(w * self.dp_mean[ind]) + xy = self.diffraction_origins[ind] + + dr2 = (r - xy0[0] + xy[0]) ** 2 + (c - xy0[1] + xy[1]) ** 2 + im_weight = torch.clip( + 1.0 + - torch.sqrt(dr2) + / float(torch.mean(torch.tensor([H, W], device=self.device, dtype=torch.float32))) + / float(weight_scale), + 0.0, + 1.0, + ) + im_weight = torch.sin(im_weight * torch.pi / 2.0) ** 2 + shift_rc = cross_correlation_shift_torch( # not torchified yet + im_ref=G_ref, + im=G, + # weight_real=im_weight * 0.0 + 1.0, + upsample_factor=int(upsample_factor), + fft_input=True, + ) + kr = torch.fft.fftfreq(H, device=self.device)[:, None] + kc = torch.fft.fftfreq(W, device=self.device)[None, :] + + phase_ramp = torch.exp(-2j * torch.pi * (kr * shift_rc[0] + kc * shift_rc[1])) + + G_shift = G * phase_ramp + self.diffraction_shifts[ind, :] = torch.tensor( + shift_rc, device=self.device, dtype=torch.float32 + ) + + G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) + + self.diffraction_shifts -= torch.mean(self.diffraction_shifts, axis=0)[None, :] + if plot_aligned: + im_aligned = shift_images_torch( + images=torch.stack(self.dp_mean), + shifts_rc=self.diffraction_shifts, + edge_blend=float(edge_blend), + padding=padding, + pad_val=pad_val, + ) + show_2d(im_aligned.unbind(0), **plot_kwargs) + + return self + + def real_space_align( + self, + num_images=None, + num_iter: int = 3, + edge_blend: float = 1.0, + padding=None, + pad_val: str | float = "median", + upsample_factor: int = 100, + max_shift=None, + shift_method: str = "bilinear", + edge_filter: bool = True, + edge_sigma: float = 2.0, + hanning_filter: bool = False, + plot_aligned: bool = True, + **plot_kwargs: Any, + ) -> MAPED: + """ + Align real-space mean BF images using iterative average-reference correlation. + + Parameters + ---------- + num_images + If provided, align only the first num_images images. + num_iter + Number of refinement iterations. + edge_blend + Used to set default correlation padding when max_shift is None. + padding + Passed to shift_images for plotting. + pad_val + Passed to shift_images for plotting. + upsample_factor + Subpixel upsampling factor for correlation peak estimation. + max_shift + Optional maximum shift constraint passed to weighted_cross_correlation_shift. + shift_method + Passed to shift_images for plotting ('bilinear' or 'fourier'). + edge_filter + If True, correlate on gradient magnitude instead of raw intensity. + edge_sigma + Gaussian sigma applied to gradients when edge_filter is True. + hanning_filter + If True, apply a Hanning window prior to FFT. + plot_aligned + If True, plot aligned mean BF images. + **plot_kwargs + Passed to show_2d when plotting. + + Stores + ------ + self.real_space_shifts : np.ndarray + Array of shape (n_total, 2) with (row, col) shifts for aligned datasets. + """ + if not hasattr(self, "im_bf"): + raise RuntimeError("Run preprocess() first so self.im_bf exists.") + if len(self.im_bf) == 0: + raise RuntimeError("No images found in self.im_bf.") + + H, W = self.im_bf[0].shape + for im in self.im_bf: + if im.shape != (H, W): + raise ValueError("all self.im_bf images must have the same shape") + + n_total = len(self.im_bf) + if num_images is None: + n = n_total + else: + n = int(num_images) + if n <= 0: + raise ValueError("num_images must be positive") + n = min(n, n_total) + + if int(num_iter) < 1: + raise ValueError("num_iter must be >= 1") + + if max_shift is not None: + pad_cc = int(np.ceil(float(max_shift))) + 4 + else: + pad_cc = int(np.ceil(float(edge_blend))) + 4 + + Hp = H + 2 * pad_cc + Wp = W + 2 * pad_cc + r0 = pad_cc + c0 = pad_cc + + w_h = torch.ones((H, W), dtype=torch.float32, device=self.device) + if hanning_filter: + w_h = ( + torch.hann_window(H, dtype=torch.float32, device=self.device)[:, None] + * torch.hanning(W, dtype=torch.float32, device=self.device)[None, :] + ) + w_h_pad = torch.zeros((Hp, Wp), dtype=torch.float32, device=self.device) + w_h_pad[r0 : r0 + H, c0 : c0 + W] = w_h + w_h_sum = torch.sum(w_h_pad) + if w_h_sum <= 0: + raise RuntimeError("hanning window sum is zero") + + if edge_filter: + wx = torch.tensor( + [[-1.0, -2.0, -1.0], [0.0, 0.0, 0.0], [1.0, 2.0, 1.0]], + dtype=torch.float32, + device=self.device, + ) + else: + wx = None + + base_pad = torch.zeros((n, Hp, Wp), dtype=torch.float32, device=self.device) + for i in range(n): + im0 = self.im_bf[i] + + if edge_filter: + pad_symmetric = wx.shape[-1] // 2 + im0_pad = F.pad( + im0.unsqueeze(0).unsqueeze(0), + pad=(pad_symmetric, pad_symmetric, pad_symmetric, pad_symmetric), + mode="reflect", + ) + + gx = F.conv2d(im0_pad, wx.unsqueeze(0).unsqueeze(0))[0, 0] + gy = F.conv2d(im0_pad, wx.T.unsqueeze(0).unsqueeze(0))[0, 0] + + gaussian_filt = torchvision.transforms.GaussianBlur( + kernel_size=[ + 2 * int(2 * float(edge_sigma)) + 1, + 2 * int(2 * float(edge_sigma)) + 1, + ], + sigma=[edge_sigma, edge_sigma], + ) + gx = gaussian_filt(gx.unsqueeze(0)) + gy = gaussian_filt(gy.unsqueeze(0)) + im_use = torch.sqrt(gx * gx + gy * gy) + else: + im_use = im0 + + base_pad[i, r0 : r0 + H, c0 : c0 + W] = im_use + + shifts = torch.zeros((n, 2), dtype=torch.float32, device=self.device) + + for _ in range(int(num_iter)): + G_list = torch.empty((n, Hp, Wp), dtype=torch.complex128) + + # shift images to current guess + ims_a = shift_images_torch(base_pad, shifts) + ims_mean = torch.sum(ims_a * w_h_pad, dim=(1, 2)) / w_h_sum + + ims_win = (ims_a - ims_mean[:, None, None]) * w_h_pad[None] + G_list = torch.fft.fft2(ims_win) + + G_ref = torch.mean(G_list, axis=0) + + # perform cross correlation again + for i in range(1, n): + drc = cross_correlation_shift_torch( + im_ref=G_ref, + im=G_list[i], + # weight_real=None, + upsample_factor=int(upsample_factor), + # max_shift=max_shift, + fft_input=True, + # fft_output=False, + # return_shifted_image=False, + ) + + shifts[i, 0] += float(drc[0]) + shifts[i, 1] += float(drc[1]) + + shifts -= shifts[0][None, :].clone() + + shifts -= torch.mean(shifts, dim=0)[None, :] + + self.real_space_shifts = torch.zeros((n_total, 2), dtype=torch.float32, device=self.device) + self.real_space_shifts[:n, :] = shifts + + if plot_aligned: + im_aligned = shift_images_torch( + images=torch.stack(self.im_bf[:n]), + shifts_rc=self.real_space_shifts[:n, :], + edge_blend=float(edge_blend), + padding=padding, + pad_val=pad_val, + mode=shift_method, + blend=False, + ) + show_2d(im_aligned.sum(0), **plot_kwargs) + + return self + + def merge_datasets( + self, + real_space_padding=0, + real_space_edge_blend=1.0, + diffraction_padding=0, + diffraction_edge_blend=0.0, + diffraction_pad_val="min", + shift_method: str = "bilinear", + dtype=None, + scale_output: bool = False, + plot_result: bool = True, + batch_size: int = None, + **plot_kwargs: Any, + ) -> Dataset4dstem: + """ + Merge aligned datasets into a single Dataset4dstem. + + Requires + -------- + self.real_space_shifts + From real_space_align(). + self.diffraction_shifts + From diffraction_align(). + + Parameters + ---------- + real_space_padding + Output scan padding in pixels (adds border to scan grid). + real_space_edge_blend + Tukey taper width for scan-space interpolation weights. + diffraction_padding + Output diffraction padding in pixels (adds border around DPs). + diffraction_edge_blend + Tukey taper width for diffraction-space weights. + diffraction_pad_val + Pad value for diffraction padding ('min','max','mean','median' or float). + shift_method + Diffraction shift method: 'bilinear' or 'fourier'. + dtype + Output dtype. If None, uses parent dtype. + scale_output + If True and dtype is integer, scale to full dynamic range using global max. + plot_result + If True, plot merged BF and merged mean DP. + batch_size + Number of rows to process per batch. If None, uses adaptive sizing (1-32 rows). + **plot_kwargs + Passed to show_2d. + + Returns + ------- + Dataset4dstem + Merged dataset. + """ + if not hasattr(self, "real_space_shifts"): + raise RuntimeError("Run real_space_align() first so self.real_space_shifts exists.") + if not hasattr(self, "diffraction_shifts"): + raise RuntimeError("Run diffraction_align() first so self.diffraction_shifts exists.") + + arrays = self.datasets + n = len(arrays) + if n == 0: + raise RuntimeError("No datasets found in self.datasets.") + + Rs, Cs, H, W = arrays[0].shape + for a in arrays: + if a.shape != (Rs, Cs, H, W): + raise ValueError("All dataset arrays must have the same shape (Rs, Cs, H, W).") + + rs_shifts = self.real_space_shifts + dp_shifts = self.diffraction_shifts + if rs_shifts.shape != (n, 2): + raise ValueError("self.real_space_shifts must have shape (n, 2).") + if dp_shifts.shape != (n, 2): + raise ValueError("self.diffraction_shifts must have shape (n, 2).") + + if dtype is None: + dtype_out = arrays[0].dtype + warnings.warn(f"dtype=None; using parent dtype {dtype_out}.", RuntimeWarning) + else: + dtype_out = torch.dtype(dtype) + + real_space_padding = int(real_space_padding) + diffraction_padding = int(diffraction_padding) + + Rout = Rs + 2 * real_space_padding + Cout = Cs + 2 * real_space_padding + + Hp = H + 2 * diffraction_padding + Wp = W + 2 * diffraction_padding + rp0 = diffraction_padding + cp0 = diffraction_padding + + method = str(shift_method).strip().lower() + if method not in {"bilinear", "fourier"}: + raise ValueError("shift_method must be 'bilinear' or 'fourier'.") + + if real_space_edge_blend and float(real_space_edge_blend) > 0: + alpha_r = min(1.0, 2.0 * float(real_space_edge_blend) / float(Rs)) + alpha_c = min(1.0, 2.0 * float(real_space_edge_blend) / float(Cs)) + w_rs = ( + tukey_torch(Rs, alpha=alpha_r, device=self.device, dtype=torch.float32)[:, None] + * tukey_torch(Cs, alpha=alpha_c, device=self.device, dtype=torch.float32)[None, :] + ) + else: + w_rs = torch.ones((Rs, Cs), dtype=torch.float32, device=self.device) + + if diffraction_edge_blend and float(diffraction_edge_blend) > 0: + alpha_dr = min(1.0, 2.0 * float(diffraction_edge_blend) / float(H)) + alpha_dc = min(1.0, 2.0 * float(diffraction_edge_blend) / float(W)) + w_dp = ( + tukey_torch(H, alpha=alpha_dr, device=self.device, dtype=torch.float32)[:, None] + * tukey_torch(W, alpha=alpha_dc, device=self.device, dtype=torch.float32)[None, :] + ) + else: + w_dp = torch.ones((H, W), dtype=torch.float32, device=self.device) + + dp_means = [torch.mean(a, axis=(0, 1)) for a in arrays] + v = torch.stack(dp_means, axis=0).reshape(-1) + + if isinstance(diffraction_pad_val, str): + s = diffraction_pad_val.strip().lower() + if s == "min": + pad_val_dp = float(torch.min(v)) + elif s == "max": + pad_val_dp = float(torch.max(v)) + elif s == "mean": + pad_val_dp = float(torch.mean(v)) + elif s == "median": + pad_val_dp = float(torch.median(v)) + else: + raise ValueError( + "diffraction_pad_val must be a float or one of {'min','max','mean','median'}." + ) + else: + pad_val_dp = float(diffraction_pad_val) + + wdp_pad = torch.zeros((Hp, Wp), dtype=torch.float32, device=self.device) + wdp_pad[rp0 : rp0 + H, cp0 : cp0 + W] = w_dp + + wdp_shifted = torch.zeros((n, Hp, Wp), dtype=torch.float32, device=self.device) + if method == "fourier": + kr = torch.fft.fftfreq(Hp, device=self.device)[:, None] + kc = torch.fft.fftfreq(Wp, device=self.device)[None, :] + Fw = torch.fft.fft2(wdp_pad) + ramps: list[torch.Tensor] = [] + for i in range(n): + dr, dc = dp_shifts[i, 0], dp_shifts[i, 1] + + ramp = torch.exp(-2j * torch.pi * (kr * dr + kc * dc)) + ramps.append(ramp) + w_i = torch.fft.ifft2(Fw * ramp).real + wdp_shifted[i] = torch.clip(w_i, 0.0, 1.0) + else: + for i in range(n): + w_i = shift_images_torch( + wdp_pad, + shifts_rc=dp_shifts[i, :], + mode="bilinear", + ) + wdp_shifted[i] = w_i + wdp_shifted = torch.clip(w_i, 0.0, 1.0) + + coverage = torch.clip(torch.sum(wdp_shifted, dim=0), 0.0, 1.0) + edge_w_dp = 1.0 - coverage + + # Determine batch size based on available memory + if batch_size is None: + batch_size = max(1, min(32, Rout // 2)) # Adaptive batch size (1-32 rows) + + c_out = torch.arange(Cout, dtype=torch.float32, device=self.device) + c_base = c_out - real_space_padding # (Cout,) + + merged = torch.zeros((Rout, Cout, Hp, Wp), dtype=torch.float64, device=self.device) + + for batch_start in tqdm( + range(0, Rout, batch_size), + desc="Merging (batches)", + total=(Rout + batch_size - 1) // batch_size, + ): + batch_end = min(batch_start + batch_size, Rout) + batch_rows = torch.arange( + batch_start, batch_end, dtype=torch.float32, device=self.device + ) + + num_batch = torch.zeros( + (batch_end - batch_start, Cout, Hp, Wp), dtype=torch.float32, device=self.device + ) + den_batch = torch.zeros( + (batch_end - batch_start, Cout, Hp, Wp), dtype=torch.float32, device=self.device + ) + + r_base_batch = batch_rows.unsqueeze(1) - real_space_padding # (batch_size, 1) + c_base_batch = c_base.unsqueeze(0) # (1, Cout) + + for i in range(n): + a = arrays[i] + if isinstance(a, torch.Tensor): + a = a.float() + else: + a = torch.tensor(a, dtype=torch.float32, device=self.device) + + r_in = r_base_batch.expand(-1, Cout) - rs_shifts[i, 0] # (batch_size, Cout) + c_in = ( + c_base_batch.expand(batch_end - batch_start, -1) - rs_shifts[i, 1] + ) # (batch_size, Cout) + + c_norm = 2.0 * c_in / (Cs - 1) - 1.0 # (batch_size, Cout) + r_norm = 2.0 * r_in / (Rs - 1) - 1.0 # (batch_size, Cout) + + a_reshaped = ( + a.view(Rs, Cs, H * W).permute(2, 0, 1).unsqueeze(0) + ) # (1, H*W, Rs, Cs) + + # Reshape w_rs from (Rs, Cs) to (1, 1, Rs, Cs) + w_rs_reshaped = w_rs.unsqueeze(0).unsqueeze(0) # (1, 1, Rs, Cs) + + dp_interp_list = [] + wi_list = [] + + # Loop through batches, vectorize columns per batch + for b in range(batch_end - batch_start): + grid_batch = torch.stack( + [c_norm[b : b + 1, :], r_norm[b : b + 1, :]], dim=-1 + ).unsqueeze(2) # (1, Cout, 1, 2) + + dp_sample = torch.nn.functional.grid_sample( + a_reshaped, + grid_batch, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + + wi_sample = torch.nn.functional.grid_sample( + w_rs_reshaped, + grid_batch, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + + # Reshape to (Cout, H, W) and (Cout,) + dp_b = ( + dp_sample.squeeze(0).squeeze(-1).view(H, W, Cout).permute(2, 0, 1) + ) # (Cout, H, W) + wi_b = wi_sample.squeeze(0).squeeze(-1).squeeze(0) # (Cout,) + + dp_interp_list.append(dp_b) + wi_list.append(wi_b) + + dp_interp = torch.stack(dp_interp_list) # (batch_size, Cout, H, W) + wi = torch.stack(wi_list) # (batch_size, Cout) + + # Pad to diffraction canvas: (batch_size, Cout, Hp, Wp) + dp_padded = torch.zeros( + (batch_end - batch_start, Cout, Hp, Wp), + dtype=torch.float32, + device=self.device, + ) + dp_padded[:, :, rp0 : rp0 + H, cp0 : cp0 + W] = ( + dp_interp * w_dp.unsqueeze(0).unsqueeze(0) + ).float() + + # apply to DPs + if method == "fourier": + ramp = ramps[i] + fft_result = torch.fft.fft2(dp_padded) # (batch_size, Cout, Hp, Wp) + ramp_exp = ramp.unsqueeze(0).unsqueeze(0) # (1, 1, Hp, Wp) + dp_shifted = torch.fft.ifft2( + fft_result * ramp_exp + ).real # (batch_size, Cout, Hp, Wp) + else: + dp_shifted = torch.zeros_like(dp_padded) + for batch_idx in range(batch_end - batch_start): + for co in range(Cout): + dp_shifted[batch_idx, co] = shift_images_torch( + dp_padded[batch_idx, co].unsqueeze(0), + shifts_rc=dp_shifts[i, :].unsqueeze(0), + mode="bilinear", + ).squeeze(0) + + wi_exp = wi.unsqueeze(-1).unsqueeze(-1) # (batch_size, Cout, 1, 1) + wdp_i = wdp_shifted[i].unsqueeze(0).unsqueeze(0) # (1, 1, Hp, Wp) + + num_batch += wi_exp * dp_shifted + den_batch += wi_exp * wdp_i + + # clear memory + del a, a_reshaped, w_rs_reshaped, dp_padded, dp_shifted + torch.cuda.empty_cache() if torch.cuda.is_available() else None + + # Final division for this batch + num_final = num_batch + edge_w_dp.unsqueeze(0).unsqueeze(0) * pad_val_dp + den_final = den_batch + edge_w_dp.unsqueeze(0).unsqueeze(0) + + merged[batch_start:batch_end] = torch.where( + den_final != 0.0, + (num_final / den_final).to(torch.float64), + torch.zeros_like(num_final).to(torch.float64), + ) + + del num_batch, den_batch, num_final, den_final # clear memory + torch.cuda.empty_cache() if torch.cuda.is_available() else None + + self.im_bf_merged = torch.mean(merged, dim=(2, 3)) + self.dp_mean_merged = torch.mean(merged, dim=(0, 1)) + + self.im_bf_merged = torch.mean(merged, dim=(2, 3)) + self.dp_mean_merged = torch.mean(merged, dim=(0, 1)) + + try: + info = torch.iinfo(dtype_out) + is_int_dtype = True + except TypeError: + is_int_dtype = False + + if is_int_dtype: + dmin = float(info.min) + dmax = float(info.max) + + merged_f = merged + + if scale_output: + peak = torch.max(merged_f).item() + if peak <= 0.0: + merged_scaled = merged_f + else: + merged_scaled = merged_f * (dmax / peak) + + # unsigned in PyTorch is typically uint8 + lo, hi = (0.0, dmax) if dtype_out == torch.uint8 else (dmin, dmax) + merged_out = torch.rint(torch.clamp(merged_scaled, lo, hi)).to(dtype=dtype_out) + else: + below = torch.min(merged_f).item() + above = torch.max(merged_f).item() + if below < dmin or above > dmax: + warnings.warn( + f"Output overflow for dtype {dtype_out}: data range [{below}, {above}] exceeds " + f"[{dmin}, {dmax}]. Values will be clipped.", + RuntimeWarning, + ) + merged_out = torch.rint(torch.clamp(merged_f, dmin, dmax)).to(dtype=dtype_out) + else: + merged_out = merged.to(dtype=dtype_out) + + dataset_merged = Dataset4dstem.from_array(array=merged_out.cpu().numpy()) + dataset_merged.im_bf_merged = self.im_bf_merged + dataset_merged.dp_mean_merged = self.dp_mean_merged + + if plot_result: + show_2d( + [[self.im_bf_merged, self.dp_mean_merged]], + title=[["Merged Bright Field", "Merged Mean Diffraction Pattern"]], + **plot_kwargs, + ) + + return dataset_merged + + +def shift_images( + images, + shifts_rc, + edge_blend: float = 8.0, + padding=None, + pad_val: str | float = 0.0, + shift_method: str = "bilinear", +): + """ + Shift and blend a stack of 2D images into a common padded canvas. + + Parameters + ---------- + images + Sequence of (H, W) arrays. + shifts_rc + Array-like of shape (n, 2) with (row, col) shifts for each image. + edge_blend + Tukey taper width in pixels for image blending. + padding + Output padding. If None, set from max shift and edge_blend. + pad_val + Fill value outside support ('min','max','mean','median' or float). + shift_method + 'bilinear' or 'fourier'. + + Returns + ------- + np.ndarray + Blended image of shape (H + 2*padding, W + 2*padding). + """ + images = [np.asarray(im, dtype=float) for im in images] + if len(images) == 0: + raise ValueError("images must be non-empty") + + H, W = images[0].shape + for im in images: + if im.shape != (H, W): + raise ValueError("all images must have the same shape") + + shifts_rc = np.asarray(shifts_rc, dtype=float) + if shifts_rc.shape != (len(images), 2): + raise ValueError("shifts_rc must have shape (len(images), 2)") + + if isinstance(pad_val, str): + s = pad_val.strip().lower() + v = np.stack(images, axis=0).reshape(-1) + if s == "min": + pad_val_f = float(np.min(v)) + elif s == "max": + pad_val_f = float(np.max(v)) + elif s == "mean": + pad_val_f = float(np.mean(v)) + elif s == "median": + pad_val_f = float(np.median(v)) + else: + raise ValueError("pad_val must be a float or one of {'min','max','mean','median'}") + else: + pad_val_f = float(pad_val) + + if padding is None: + max_shift = float(np.max(np.abs(shifts_rc))) if shifts_rc.size else 0.0 + padding = int(np.ceil(max_shift + float(edge_blend))) + 2 + padding = int(padding) + + alpha_r = min(1.0, 2.0 * float(edge_blend) / float(H)) if edge_blend > 0 else 0.0 + alpha_c = min(1.0, 2.0 * float(edge_blend) / float(W)) if edge_blend > 0 else 0.0 + w = tukey(H, alpha=alpha_r)[:, None] * tukey(W, alpha=alpha_c)[None, :] + w = w.astype(float, copy=False) + + Hp = H + 2 * padding + Wp = W + 2 * padding + + stack_w = np.zeros((len(images), Hp, Wp), dtype=float) + stack = np.zeros_like(stack_w) + + r0 = padding + c0 = padding + stack_w[:, r0 : r0 + H, c0 : c0 + W] = w[None, :, :] + for ind, im in enumerate(images): + stack[ind, r0 : r0 + H, c0 : c0 + W] = im * w + + method = str(shift_method).strip().lower() + if method not in {"bilinear", "fourier"}: + raise ValueError("shift_method must be 'bilinear' or 'fourier'") + + if method == "fourier": + kr = np.fft.fftfreq(Hp)[:, None] + kc = np.fft.fftfreq(Wp)[None, :] + for ind in range(len(images)): + dr, dc = shifts_rc[ind, 0], shifts_rc[ind, 1] + ramp = np.exp(-2j * np.pi * (kr * dr + kc * dc)) + + F = np.fft.fft2(stack[ind]) + stack[ind] = np.fft.ifft2(F * ramp).real + + Fw = np.fft.fft2(stack_w[ind]) + stack_w[ind] = np.fft.ifft2(Fw * ramp).real + stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) + else: + for ind in range(len(images)): + stack[ind] = ndi_shift( + stack[ind], + shift=(shifts_rc[ind, 0], shifts_rc[ind, 1]), + order=1, + mode="constant", + cval=0.0, + prefilter=False, + ) + stack_w[ind] = ndi_shift( + stack_w[ind], + shift=(shifts_rc[ind, 0], shifts_rc[ind, 1]), + order=1, + mode="constant", + cval=0.0, + prefilter=False, + ) + stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) + + edge_w = np.clip(1.0 - np.sum(stack_w, axis=0), 0.0, 1.0) + + num = np.sum(stack, axis=0) + edge_w * pad_val_f + den = np.sum(stack_w, axis=0) + edge_w + + out = np.empty_like(num) + np.divide(num, den, out=out, where=den != 0.0) + out[den == 0.0] = 0.0 + + return out + + +def tukey_torch(N, alpha=0.5, device=None, dtype=torch.float32): + """ + Creates a 1D Tukey window of length N and shape parameter alpha. + + Parameters + ---------- + N + int, Length of the window. + alpha + float, Shape parameter for the Tukey window. + device + torch.device, Device on which to create the window. + dtype + torch.dtype, Data type of the window. + + Returns + ------- + torch.Tensor + 1D Tukey window of length N. + """ + n = torch.arange(N, device=device, dtype=dtype) + w = torch.ones(N, device=device, dtype=dtype) + + if alpha <= 0: + return w + if alpha >= 1: + return torch.hann_window(N, device=device, dtype=dtype) + + edge = alpha * (N - 1) / 2 + + left = n < edge + right = n >= (N - 1 - edge) + + w[left] = 0.5 * (1 + torch.cos(torch.pi * (2 * n[left] / (alpha * (N - 1)) - 1))) + + w[right] = 0.5 * (1 + torch.cos(torch.pi * (2 * n[right] / (alpha * (N - 1)) - 2 / alpha + 1))) + + return w + + +def shift_images_torch( + images, + shifts_rc, + mode="bilinear", + blend: bool = False, + edge_blend: float = 8.0, + padding=None, + pad_val: str | float = 0.0, +): + """ + Shift (and optionally blend) a stack of 2D images by per-image (dr, dc) pixel shifts using grid_sample. + + Parameters + ---------- + images : torch.Tensor, shape (n, H, W) or (H, W) + Stack of images (or a single image). + shifts_rc : torch.Tensor, shape (n, 2) or (2,) + Per-image shifts as (row_shift, col_shift) in pixels. + mode : 'bilinear' or 'nearest' + blend : bool, whether to blend the shifted images using a Tukey window + edge_blend : float, Tukey edge width in pixels used when blending + padding : int or None, canvas padding. If None, computed from max shift + edge_blend + pad_val : float or one of 'min','max','mean','median', fill value outside support + + Returns + ------- + torch.Tensor — shifted (and blended) images; if input was a single image, returns (Hp, Wp), + otherwise returns (n, Hp, Wp) for blended result or (n, H, W) for non-blended. + """ + single = images.dim() == 2 + if single: + images = images.unsqueeze(0) + shifts_rc = shifts_rc.unsqueeze(0) + + n, H, W = images.shape + + shifts_rc = shifts_rc.to(dtype=torch.float32, device=images.device) + + if not blend: + # simple shift per-image without padding/blending — keep original behavior + imgs = images.unsqueeze(1) + grid_y, grid_x = torch.meshgrid( + torch.linspace(-1, 1, H, device=images.device), + torch.linspace(-1, 1, W, device=images.device), + indexing="ij", + ) + base_grid = torch.stack([grid_x, grid_y], dim=-1) # (H, W, 2) + grid = base_grid.unsqueeze(0).expand(n, -1, -1, -1).clone() # (n, H, W, 2) + grid[..., 0] -= 2.0 * shifts_rc[:, 1].view(n, 1, 1) / W # col shift → x + grid[..., 1] -= 2.0 * shifts_rc[:, 0].view(n, 1, 1) / H # row shift → y + + shifted = F.grid_sample(imgs, grid, mode=mode, padding_mode="zeros", align_corners=True) + result = shifted[:, 0] # (n, H, W) + return result[0] if single else result + + # --- blending path --- + # determine pad_val numeric + if isinstance(pad_val, str): + s = pad_val.strip().lower() + v = images.reshape(-1) + if s == "min": + pad_val_f = float(torch.min(v).item()) + elif s == "max": + pad_val_f = float(torch.max(v).item()) + elif s == "mean": + pad_val_f = float(torch.mean(v).item()) + elif s == "median": + pad_val_f = float(torch.median(v).item()) + else: + raise ValueError("pad_val must be a float or one of {'min','max','mean','median'}") + else: + pad_val_f = float(pad_val) + + # padding (compute from max shift if not provided) + max_shift = float(torch.max(torch.abs(shifts_rc)).item()) if shifts_rc.numel() else 0.0 + if padding is None: + padding = int(math.ceil(max_shift + float(edge_blend))) + 2 + padding = int(padding) + + alpha_r = min(1.0, 2.0 * float(edge_blend) / float(H)) if edge_blend > 0 else 0.0 + alpha_c = min(1.0, 2.0 * float(edge_blend) / float(W)) if edge_blend > 0 else 0.0 + + w = ( + tukey_torch(H, alpha=alpha_r, device=images.device, dtype=torch.float32)[:, None] + * tukey_torch(W, alpha=alpha_c, device=images.device, dtype=torch.float32)[None, :] + ) + + Hp = H + 2 * padding + Wp = W + 2 * padding + r0 = padding + c0 = padding + + # build padded stacks + stack = torch.zeros((n, Hp, Wp), dtype=torch.float32, device=images.device) + stack_w = torch.zeros_like(stack) + for ind in range(n): + stack[ind, r0 : r0 + H, c0 : c0 + W] = images[ind].to(dtype=torch.float32) * w + stack_w[ind, r0 : r0 + H, c0 : c0 + W] = w + + # shift both stack and stack_w using grid_sample on (n,1,Hp,Wp) + imgs = stack.unsqueeze(1) + imgs_w = stack_w.unsqueeze(1) + + # Build base normalized grid for Hp, Wp + grid_y, grid_x = torch.meshgrid( + torch.linspace(-1, 1, Hp, device=images.device), + torch.linspace(-1, 1, Wp, device=images.device), + indexing="ij", + ) + base_grid = torch.stack([grid_x, grid_y], dim=-1) # (Hp, Wp, 2) + grid = base_grid.unsqueeze(0).expand(n, -1, -1, -1).clone() # (n, Hp, Wp, 2) + grid[..., 0] -= 2.0 * shifts_rc[:, 1].view(n, 1, 1) / Wp # col shift → x + grid[..., 1] -= 2.0 * shifts_rc[:, 0].view(n, 1, 1) / Hp # row shift → y + + shifted = F.grid_sample(imgs, grid, mode=mode, padding_mode="zeros", align_corners=True) + shifted_w = F.grid_sample(imgs_w, grid, mode=mode, padding_mode="zeros", align_corners=True) + + shifted = shifted[:, 0] + shifted_w = shifted_w[:, 0] + + shifted_w = torch.clamp(shifted_w, 0.0, 1.0) + + edge_w = torch.clamp(1.0 - torch.sum(shifted_w, dim=0), 0.0, 1.0) + + num = torch.sum(shifted, dim=0) + edge_w * pad_val_f + den = torch.sum(shifted_w, dim=0) + edge_w + + out = torch.empty_like(num) + mask = den != 0.0 + out[mask] = num[mask] / den[mask] + out[~mask] = 0.0 return out From 991c9cb3af1d2aeb99f31ad6a196c465935d1b97 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Thu, 2 Apr 2026 15:28:54 -0700 Subject: [PATCH 002/140] Cleaned up comments, getting ready for PR --- src/quantem/diffraction/maped.py | 41 +++++++++++++++----------------- 1 file changed, 19 insertions(+), 22 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index ad639d07..3f2d34af 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1350,6 +1350,7 @@ def merge_datasets( Dataset4dstem Merged dataset. """ + if not hasattr(self, "real_space_shifts"): raise RuntimeError("Run real_space_align() first so self.real_space_shifts exists.") if not hasattr(self, "diffraction_shifts"): @@ -1393,6 +1394,7 @@ def merge_datasets( if method not in {"bilinear", "fourier"}: raise ValueError("shift_method must be 'bilinear' or 'fourier'.") + # set up real space edge blending weights if real_space_edge_blend and float(real_space_edge_blend) > 0: alpha_r = min(1.0, 2.0 * float(real_space_edge_blend) / float(Rs)) alpha_c = min(1.0, 2.0 * float(real_space_edge_blend) / float(Cs)) @@ -1403,6 +1405,7 @@ def merge_datasets( else: w_rs = torch.ones((Rs, Cs), dtype=torch.float32, device=self.device) + # set up diffraction space edge blending weights if diffraction_edge_blend and float(diffraction_edge_blend) > 0: alpha_dr = min(1.0, 2.0 * float(diffraction_edge_blend) / float(H)) alpha_dc = min(1.0, 2.0 * float(diffraction_edge_blend) / float(W)) @@ -1413,8 +1416,7 @@ def merge_datasets( else: w_dp = torch.ones((H, W), dtype=torch.float32, device=self.device) - dp_means = [torch.mean(a, axis=(0, 1)) for a in arrays] - v = torch.stack(dp_means, axis=0).reshape(-1) + v = torch.stack(self.dp_mean, axis=0).reshape(-1) if isinstance(diffraction_pad_val, str): s = diffraction_pad_val.strip().lower() @@ -1462,15 +1464,17 @@ def merge_datasets( coverage = torch.clip(torch.sum(wdp_shifted, dim=0), 0.0, 1.0) edge_w_dp = 1.0 - coverage - # Determine batch size based on available memory + # Determine batch size (somewhat arbitrary) if batch_size is None: - batch_size = max(1, min(32, Rout // 2)) # Adaptive batch size (1-32 rows) + batch_size = max(1, min(32, Rout // 2)) c_out = torch.arange(Cout, dtype=torch.float32, device=self.device) - c_base = c_out - real_space_padding # (Cout,) + c_base = c_out - real_space_padding merged = torch.zeros((Rout, Cout, Hp, Wp), dtype=torch.float64, device=self.device) + # start batching + for batch_start in tqdm( range(0, Rout, batch_size), desc="Merging (batches)", @@ -1538,19 +1542,15 @@ def merge_datasets( align_corners=True, ) - # Reshape to (Cout, H, W) and (Cout,) - dp_b = ( - dp_sample.squeeze(0).squeeze(-1).view(H, W, Cout).permute(2, 0, 1) - ) # (Cout, H, W) - wi_b = wi_sample.squeeze(0).squeeze(-1).squeeze(0) # (Cout,) + dp_b = dp_sample.squeeze(0).squeeze(-1).view(H, W, Cout).permute(2, 0, 1) + wi_b = wi_sample.squeeze(0).squeeze(-1).squeeze(0) dp_interp_list.append(dp_b) wi_list.append(wi_b) - dp_interp = torch.stack(dp_interp_list) # (batch_size, Cout, H, W) - wi = torch.stack(wi_list) # (batch_size, Cout) + dp_interp = torch.stack(dp_interp_list) + wi = torch.stack(wi_list) - # Pad to diffraction canvas: (batch_size, Cout, Hp, Wp) dp_padded = torch.zeros( (batch_end - batch_start, Cout, Hp, Wp), dtype=torch.float32, @@ -1560,14 +1560,11 @@ def merge_datasets( dp_interp * w_dp.unsqueeze(0).unsqueeze(0) ).float() - # apply to DPs if method == "fourier": ramp = ramps[i] - fft_result = torch.fft.fft2(dp_padded) # (batch_size, Cout, Hp, Wp) - ramp_exp = ramp.unsqueeze(0).unsqueeze(0) # (1, 1, Hp, Wp) - dp_shifted = torch.fft.ifft2( - fft_result * ramp_exp - ).real # (batch_size, Cout, Hp, Wp) + fft_result = torch.fft.fft2(dp_padded) + ramp_exp = ramp.unsqueeze(0).unsqueeze(0) + dp_shifted = torch.fft.ifft2(fft_result * ramp_exp).real else: dp_shifted = torch.zeros_like(dp_padded) for batch_idx in range(batch_end - batch_start): @@ -1578,8 +1575,8 @@ def merge_datasets( mode="bilinear", ).squeeze(0) - wi_exp = wi.unsqueeze(-1).unsqueeze(-1) # (batch_size, Cout, 1, 1) - wdp_i = wdp_shifted[i].unsqueeze(0).unsqueeze(0) # (1, 1, Hp, Wp) + wi_exp = wi.unsqueeze(-1).unsqueeze(-1) + wdp_i = wdp_shifted[i].unsqueeze(0).unsqueeze(0) num_batch += wi_exp * dp_shifted den_batch += wi_exp * wdp_i @@ -1607,6 +1604,7 @@ def merge_datasets( self.im_bf_merged = torch.mean(merged, dim=(2, 3)) self.dp_mean_merged = torch.mean(merged, dim=(0, 1)) + # dtype scaling and clipping try: info = torch.iinfo(dtype_out) is_int_dtype = True @@ -1626,7 +1624,6 @@ def merge_datasets( else: merged_scaled = merged_f * (dmax / peak) - # unsigned in PyTorch is typically uint8 lo, hi = (0.0, dmax) if dtype_out == torch.uint8 else (dmin, dmax) merged_out = torch.rint(torch.clamp(merged_scaled, lo, hi)).to(dtype=dtype_out) else: From 788cf5533a04452928bf07d5d769a0e8e3571014 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Thu, 2 Apr 2026 15:32:18 -0700 Subject: [PATCH 003/140] Removed some imports that we don't need --- src/quantem/diffraction/maped.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 3f2d34af..8f411148 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1,6 +1,5 @@ from __future__ import annotations -import math import warnings from typing import Any, Sequence @@ -1900,7 +1899,7 @@ def shift_images_torch( # padding (compute from max shift if not provided) max_shift = float(torch.max(torch.abs(shifts_rc)).item()) if shifts_rc.numel() else 0.0 if padding is None: - padding = int(math.ceil(max_shift + float(edge_blend))) + 2 + padding = int(np.ceil(max_shift + float(edge_blend))) + 2 padding = int(padding) alpha_r = min(1.0, 2.0 * float(edge_blend) / float(H)) if edge_blend > 0 else 0.0 From a551193758a21e09b297ed40fec49b4bc0f7fc67 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Thu, 2 Apr 2026 15:45:50 -0700 Subject: [PATCH 004/140] Fixed hann_filter line in real_space_align --- src/quantem/diffraction/maped.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 8f411148..05bb0bef 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1197,7 +1197,7 @@ def real_space_align( if hanning_filter: w_h = ( torch.hann_window(H, dtype=torch.float32, device=self.device)[:, None] - * torch.hanning(W, dtype=torch.float32, device=self.device)[None, :] + * torch.hann_window(W, dtype=torch.float32, device=self.device)[None, :] ) w_h_pad = torch.zeros((Hp, Wp), dtype=torch.float32, device=self.device) w_h_pad[r0 : r0 + H, c0 : c0 + W] = w_h From df581dc27bb765a1de8180facbd6e3548606ccdc Mon Sep 17 00:00:00 2001 From: henrygbell Date: Tue, 7 Apr 2026 16:56:15 -0700 Subject: [PATCH 005/140] Added descan alignment using cross correlation --- src/quantem/diffraction/maped.py | 199 ++++++++++++++++++++++++++++++- 1 file changed, 197 insertions(+), 2 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 05bb0bef..e09c012c 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -994,6 +994,30 @@ def diffraction_origin( return self + def dscan_align( + self, + iterations, + upsample_factor: int = 100, + plot_aligned: bool = True, + edge_blend: float = 2.0, + fit_shifts=True, + mode="linear", + ): + for i, dataset in enumerate(self.datasets): + _, aligned_dataset, _ = dscan_correct( + dataset, + iterations, + upsample_factor=upsample_factor, + plot_aligned=plot_aligned, + edge_blend=edge_blend, + device=self.device, + fit_shifts=fit_shifts, + mode=mode, + ) + self.datasets[i] = aligned_dataset + + return self + def diffraction_align( self, edge_blend: float = 16.0, @@ -1062,6 +1086,9 @@ def diffraction_align( G_ref = torch.fft.fft2(w * self.dp_mean[0]) xy0 = self.diffraction_origins[0] + kr = torch.fft.fftfreq(H, device=self.device)[:, None] + kc = torch.fft.fftfreq(W, device=self.device)[None, :] + for ind in range(1, n): G = torch.fft.fft2(w * self.dp_mean[ind]) xy = self.diffraction_origins[ind] @@ -1083,8 +1110,6 @@ def diffraction_align( upsample_factor=int(upsample_factor), fft_input=True, ) - kr = torch.fft.fftfreq(H, device=self.device)[:, None] - kc = torch.fft.fftfreq(W, device=self.device)[None, :] phase_ramp = torch.exp(-2j * torch.pi * (kr * shift_rc[0] + kc * shift_rc[1])) @@ -1956,3 +1981,173 @@ def shift_images_torch( out[~mask] = 0.0 return out + + +def fit_surface_lstsq(img, mode="linear"): + """ + Fits an image with a linear or quadratic function + + Parameters + ---------- + img : torch.Tensor + Image to fit, of shape (H, W) + mode : str + Fitting mode, either "linear" or "quadratic" + + Returns + ------ + fitted : torch.Tensor + Array of shape (H, W) of the fit function over the image + coeffs : torch.Tensor + fitting coefficients + """ + H, W = img.shape + x_1d = torch.arange(img.shape[1], device=img.device, dtype=torch.float32) + y_1d = torch.arange(img.shape[0], device=img.device, dtype=torch.float32) + + xx, yy = torch.meshgrid(x_1d, y_1d) + + x = xx.flatten() + y = yy.flatten() + z = img.flatten() + + if mode == "linear": + A = torch.stack([x, y, torch.ones_like(x)], dim=1) + elif mode == "quadratic": + A = torch.stack([x**2, y**2, x * y, x, y, torch.ones_like(x)], dim=1) + + coeffs, _, _, _ = torch.linalg.lstsq(A, z.unsqueeze(1)) + + fitted = (A @ coeffs).reshape(H, W) + return fitted, coeffs + + +def dscan_correct( + dataset, + iterations, + upsample_factor: int = 100, + plot_aligned: bool = True, + edge_blend: float = 2.0, + device="cpu", + fit_shifts=True, + mode="linear", +): + """ + Align diffraction patterns using cross-correlation. + + Parameters + ---------- + dataset : torch.Tensor + Input 4D dataset + iterations : int + Number of refinement iterations + upsample_factor : int + Upsampling factor for sub-pixel accuracy + plot_aligned : bool + Whether to plot results after each iteration + edge_blend : float + Edge blending parameter for Tukey window + device : torch.device + Device to use + fit_shifts : bool + Whether to fit shifts to a smooth surface + mode : str + "linear" or "quadratic" for surface fitting + """ + H_rs, W_rs, H_dp, W_dp = dataset.shape + + w = ( + tukey_torch( + H_dp, + alpha=2.0 * float(edge_blend) / float(H_dp), + device=device, + dtype=torch.float32, + )[:, None] + * tukey_torch( + W_dp, + alpha=2.0 * float(edge_blend) / float(W_dp), + device=device, + dtype=torch.float32, + )[None, :] + ) + + diffraction_shifts = torch.zeros((H_rs, W_rs, 2), device=device, dtype=torch.float32) + shifted_dps = dataset.clone() + + kr = torch.fft.fftfreq(H_dp, device=device)[:, None] + kc = torch.fft.fftfreq(W_dp, device=device)[None, :] + + for iteration in range(iterations): + G_ref = torch.fft.fft2(shifted_dps.mean(dim=(0, 1)) * w) + + for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): + for w_rs in range(W_rs): + ind = w_rs + h_rs * H_rs + dp = shifted_dps[h_rs, w_rs] # <-- Read from current shifted_dps, not original + G = torch.fft.fft2(w * dp) + shift = cross_correlation_shift_torch( + G_ref, G, upsample_factor=upsample_factor, fft_input=True + ) + diffraction_shifts[h_rs, w_rs] = shift + + phase_ramp = torch.exp(-1j * torch.pi * (kr * shift[0] + kc * shift[1])) + G_shift = G * phase_ramp + + shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real + G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) + + G_ref_final = G_ref.clone() + + if fit_shifts: + diffraction_shifts_1, _ = fit_surface_lstsq(diffraction_shifts[:, :, 0], mode=mode) + diffraction_shifts_2, _ = fit_surface_lstsq(diffraction_shifts[:, :, 1], mode=mode) + diffraction_shifts_old = diffraction_shifts.clone() + diffraction_shifts = torch.stack((diffraction_shifts_1, diffraction_shifts_2), dim=2) + + # Recompute fitted shifts + for h_rs in tqdm(range(H_rs), desc="Applying fitted shifts"): + for w_rs in range(W_rs): + dp = shifted_dps[h_rs, w_rs] # <-- Also read from shifted_dps here + G = torch.fft.fft2(w * dp) + shift = diffraction_shifts[h_rs, w_rs] + + phase_ramp = torch.exp(-1j * torch.pi * (kr * shift[0] + kc * shift[1])) + G_shift = G * phase_ramp + + shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real + + if plot_aligned: + if fit_shifts: + show_2d( + [ + [ + diffraction_shifts_old[:, :, 0], + diffraction_shifts[:, :, 0], + diffraction_shifts[:, :, 0] - diffraction_shifts_old[:, :, 0], + ], + [ + diffraction_shifts_old[:, :, 1], + diffraction_shifts[:, :, 1], + diffraction_shifts[:, :, 1] - diffraction_shifts_old[:, :, 1], + ], + ], + title=[ + ["Shifts x", "Fit x", "Residual x"], + ["Shifts y", "Fit y", "Residual y"], + ], + cmap="RdBu_r", + vmax=3, + vmin=-3, + ) + + dp_mean_before = dataset.mean(dim=(0, 1)) + dp_mean = shifted_dps.mean(dim=(0, 1)) + dp_max = torch.max( + torch.max(shifted_dps, dim=0, keepdim=False).values, dim=0, keepdim=False + ).values + show_2d( + [dp_mean_before, dp_mean, dp_max], + vmax=0.75, + ) + + return diffraction_shifts, shifted_dps, G_ref_final From 21486792a6786c77694177ab1682418240f44370 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Wed, 15 Apr 2026 17:06:44 +0000 Subject: [PATCH 006/140] Added k-planes model --- src/quantem/core/ml/kplanes.py | 248 +++++++++++++++++++++++++++++++++ 1 file changed, 248 insertions(+) create mode 100644 src/quantem/core/ml/kplanes.py diff --git a/src/quantem/core/ml/kplanes.py b/src/quantem/core/ml/kplanes.py new file mode 100644 index 00000000..52a4adfc --- /dev/null +++ b/src/quantem/core/ml/kplanes.py @@ -0,0 +1,248 @@ +""" +Tensor Decomposition Methods for INR-based reconstructions +""" + +from typing import Any, Callable, Optional, Sequence + +import tinycudann as tcnn +import torch +import torch.nn.functional as F +from torch import nn + +""" +K-planes utility functions +""" +def grid_sample_wrapper(grid: torch.Tensor, coords: torch.Tensor, align_corners: bool = True) -> torch.Tensor: + """ + Performs bilinear interpolation on a grid at given coordinates. + + Args: + grid: Grid tensor of shape [B, C, H, W] or [C, H, W] + coords: Coordinate tensor of shape [B, N, 2] or [N, 2] + align_corners: Whether to align corners + + Returns: + Interpolated values of shape [B, N, C] or [N, C] + """ + grid_dim = coords.shape[-1] + + if grid.dim() == grid_dim + 1: + # no batch dimension present, need to add it + grid = grid.unsqueeze(0) + if coords.dim() == 2: + coords = coords.unsqueeze(0) + + if grid_dim == 2 or grid_dim == 3: + grid_sampler = F.grid_sample + else: + raise NotImplementedError(f"Grid-sample was called with {grid_dim}D data but is only " + f"implemented for 2 and 3D data.") + + coords = coords.view([coords.shape[0]] + [1] * (grid_dim - 1) + list(coords.shape[1:])) + B, feature_dim = grid.shape[:2] + n = coords.shape[-2] + interp = grid_sampler( + grid, # [B, feature_dim, reso, ...] + coords, # [B, 1, ..., n, grid_dim] + align_corners=align_corners, + mode='bilinear', padding_mode='border') + interp = interp.view(B, feature_dim, n).transpose(-1, -2) # [B, n, feature_dim] + interp = interp.squeeze() # [B?, n, feature_dim?] + return interp + +def init_planes( + in_dim: int, + out_dim: int, + resolution: Sequence[int], + init_range: tuple = (0.1, 0.5), +) -> nn.ParameterList: + """Create the set of 2D planes for a k-plane decomposition. + + For in_dim=3 (spatial), this creates 3 planes: XY, XZ, YZ. + For in_dim=4 (spatial + time), this creates 6 planes: XY, XZ, XT, YZ, YT, ZT. + Time planes (those involving axis 3) are initialized to 1 so they start + as identity multipliers. + + Args: + in_dim: Dimensionality of the input coordinates (3 or 4). + out_dim: Number of feature channels per plane. + resolution: Resolution along each axis, e.g. [128, 128, 128]. + init_range: (a, b) for uniform initialization of spatial planes. + + Returns: + nn.ParameterList of plane parameters, each of shape [1, out_dim, res_j, res_i]. + """ + assert len(resolution) == in_dim + # All pairs of axes + axis_pairs = list(itertools.combinations(range(in_dim), 2)) + planes = nn.ParameterList() + a, b = init_range + for pair in axis_pairs: + # grid_sample expects (N, C, H, W) — so resolution is reversed + shape = [1, out_dim] + [resolution[ax] for ax in reversed(pair)] + param = nn.Parameter(torch.empty(*shape)) + # Time planes init to 1; spatial planes init uniform + if in_dim == 4 and 3 in pair: + nn.init.ones_(param) + else: + nn.init.uniform_(param, a=a, b=b) + planes.append(param) + return planes + +def query_planes( + pts: torch.Tensor, + planes: nn.ParameterList, + in_dim: int, +) -> float: + """Query the k-plane representation at a batch of points. + + Projects each point onto every axis-pair plane, bilinearly interpolates, + and returns the element-wise product across all planes. + + Args: + pts: (B, in_dim) coordinates in [-1, 1]. + planes: The ParameterList from init_planes. + in_dim: 3 or 4. + + Returns: + (B, out_dim) features. + """ + axis_pairs = list(itertools.combinations(range(in_dim), 2)) + result = 1.0 + for plane_param, pair in zip(planes, axis_pairs): + # Extract the 2D coords for this plane + coords_2d = pts[..., list(pair)] # (B, 2) + coords_2d = coords_2d.view(1, -1, 1, 2) # (1, B, 1, 2) for grid_sample + # grid_sample: input (N,C,H,W), grid (N, H_out, W_out, 2) + sampled = F.grid_sample( + plane_param, # (1, C, H, W) + coords_2d, # (1, B, 1, 2) + align_corners=True, + mode="bilinear", + padding_mode="border", + ) # -> (1, C, B, 1) + sampled = sampled.squeeze(0).squeeze(-1).T # (B, C) + result = result * sampled + return result # pyright: ignore[reportReturnType] + + +def interpolate_ms_features( + pts: torch.Tensor, + ms_grids: nn.ModuleList, +) -> torch.Tensor: + coo_combs = list(itertools.combinations(range(3), 2)) # [(0,1), (0,2), (1,2)] + multi_scale_interp = [] + + for grid in ms_grids: + interp_space = 1. + for ci, coo_comb in enumerate(coo_combs): + feature_dim = grid[ci].shape[1] + interp_out_plane = ( + grid_sample_wrapper(grid[ci], pts[..., coo_comb]) + .view(-1, feature_dim) + ) + interp_space = interp_space * interp_out_plane + multi_scale_interp.append(interp_space) + + return torch.cat(multi_scale_interp, dim=-1) + + +""" +K-planes Model +""" +class KPlanes(nn.Module): + + def __init__( + self, + # Grid parameters + grid_dimensions: int = 2, + input_coords_dims: int = 3, + M_features: int = 32, + resolution: Sequence[int] = (200, 200, 200), + multiscale_res_multipliers: Optional[Sequence[int]] = None, + concat_features: bool = True, + density_activation: Callable = lambda x: F.softplus(x - 1), + ): + """ + Assume coords are [-1, 1] in each dimension. + """ + super().__init__() + + self.grid_dimensions = grid_dimensions + self.input_coords_dims = input_coords_dims + self.M_features = M_features + self.resolution = resolution + self.multiscale_res_multipliers = multiscale_res_multipliers or [1] + self.concat_features = concat_features + self.density_activation = density_activation + + + # Initialize planes + self.grids = nn.ParameterList() + self.feature_dim = 0 + + # Resolution pyramid + for res_mult in self.multiscale_res_multipliers: + scaled_res = [r * res_mult for r in self.resolution] + gp = init_planes( + in_dim=self.input_coords_dims, + out_dim=self.M_features, + resolution=scaled_res, + ) + + self.feature_dim += gp[-1].shape[1] + self.grids.append(gp) + + + # Linear net + self.sigma_net = tcnn.Network( + n_input_dims=self.feature_dim, + n_output_dims=1, + network_config={ + "otype": "CutlassMLP", + "activation": "None", + "output_activation": "None", + "n_neurons": 128, + "n_hidden_layers": 0, + }, + ) + + + + def get_densities(self, coords: torch.Tensor): + """Computes and returns densities""" + + pts = coords.reshape(-1, 3) + features = interpolate_ms_features( + pts=pts, + ms_grids=self.grids, + ) + density_before_activation = self.sigma_net(features) + density = self.density_activation(density_before_activation) + return density + + def forward( + self, + pts: torch.Tensor, + ): + return self.get_densities(pts) + + def get_params(self) -> dict[str, list[torch.nn.Parameter]]: + return { + "grids": [p for grid in self.grids for p in grid], # flatten ParameterLists + "sigma_net": list(self.sigma_net.parameters()), + } + + + def set_optimizer(self, optimizer_params: dict[str, Any]): + + self._grids.set_optimizer(optimizer_params["grids"]) + self._sigmanet.set_optimizer(optimizer_params["sigmanet"]) + + + + def get_params(self) -> dict[str, list[torch.nn.Parameter]]: + return { + "grids": self._grids.params # flatten ParameterLists + "sigma_net": self._sigma_net.params + } \ No newline at end of file From c299ca8bd03d18ffaa7ac56b4c1ac998c6130bab Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Wed, 15 Apr 2026 18:20:42 +0000 Subject: [PATCH 007/140] Added PPLR stuff --- src/quantem/core/ml/{ => models}/kplanes.py | 11 ++++++++++- src/quantem/core/ml/models/model_base.py | 13 +++++++++++++ 2 files changed, 23 insertions(+), 1 deletion(-) rename src/quantem/core/ml/{ => models}/kplanes.py (97%) create mode 100644 src/quantem/core/ml/models/model_base.py diff --git a/src/quantem/core/ml/kplanes.py b/src/quantem/core/ml/models/kplanes.py similarity index 97% rename from src/quantem/core/ml/kplanes.py rename to src/quantem/core/ml/models/kplanes.py index 52a4adfc..6964415c 100644 --- a/src/quantem/core/ml/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -9,6 +9,8 @@ import torch.nn.functional as F from torch import nn +from .model_base import PPLR + """ K-planes utility functions """ @@ -150,7 +152,7 @@ def interpolate_ms_features( """ K-planes Model """ -class KPlanes(nn.Module): +class KPlanes(nn.Module, PPLR): def __init__( self, @@ -226,7 +228,14 @@ def forward( pts: torch.Tensor, ): return self.get_densities(pts) + + def get_optimization_parameters(self) -> Dict[str, list[torch.nn.Parameter]]: + return [ + {"params": } + ] + + def get_params(self) -> dict[str, list[torch.nn.Parameter]]: return { "grids": [p for grid in self.grids for p in grid], # flatten ParameterLists diff --git a/src/quantem/core/ml/models/model_base.py b/src/quantem/core/ml/models/model_base.py new file mode 100644 index 00000000..b40a13f8 --- /dev/null +++ b/src/quantem/core/ml/models/model_base.py @@ -0,0 +1,13 @@ +from abc import ABC, abstractmethod +from typing import Dict + +import torch + + +class PPLR(ABC): + """ + Abstract base class for models that require multi-scale parameter optimization. + """ + @abstractmethod + def get_optimization_parameters(self) -> Dict[str, list[torch.nn.Parameter]]: + pass \ No newline at end of file From 9ac27a994c8b0d401cb5a2842bbaab6effe2c085 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Wed, 15 Apr 2026 23:54:57 +0000 Subject: [PATCH 008/140] object_models optimization setting is working well. Only thing that needs to be overloaded is set_optimizer for PPLR cases --- src/quantem/core/ml/models/kplanes.py | 26 ++--------- src/quantem/core/ml/models/model_base.py | 16 ++++++- src/quantem/tomography/object_models.py | 58 +++++++++++++++++++++++- src/quantem/tomography/tomography_opt.py | 4 +- 4 files changed, 79 insertions(+), 25 deletions(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index 6964415c..954e383d 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -2,6 +2,7 @@ Tensor Decomposition Methods for INR-based reconstructions """ +import itertools from typing import Any, Callable, Optional, Sequence import tinycudann as tcnn @@ -209,8 +210,6 @@ def __init__( }, ) - - def get_densities(self, coords: torch.Tensor): """Computes and returns densities""" @@ -229,29 +228,14 @@ def forward( ): return self.get_densities(pts) - - def get_optimization_parameters(self) -> Dict[str, list[torch.nn.Parameter]]: - return [ - {"params": } - ] - - def get_params(self) -> dict[str, list[torch.nn.Parameter]]: return { "grids": [p for grid in self.grids for p in grid], # flatten ParameterLists "sigma_net": list(self.sigma_net.parameters()), } - - def set_optimizer(self, optimizer_params: dict[str, Any]): - - self._grids.set_optimizer(optimizer_params["grids"]) - self._sigmanet.set_optimizer(optimizer_params["sigmanet"]) - + @property + def param_keys(self) -> list[str]: + return ["grids", "sigma_net"] - - def get_params(self) -> dict[str, list[torch.nn.Parameter]]: - return { - "grids": self._grids.params # flatten ParameterLists - "sigma_net": self._sigma_net.params - } \ No newline at end of file + \ No newline at end of file diff --git a/src/quantem/core/ml/models/model_base.py b/src/quantem/core/ml/models/model_base.py index b40a13f8..42bee71c 100644 --- a/src/quantem/core/ml/models/model_base.py +++ b/src/quantem/core/ml/models/model_base.py @@ -9,5 +9,19 @@ class PPLR(ABC): Abstract base class for models that require multi-scale parameter optimization. """ @abstractmethod - def get_optimization_parameters(self) -> Dict[str, list[torch.nn.Parameter]]: + def get_params(self) -> Dict[str, list[torch.nn.Parameter]]: + """ + This abstract method should return a dictionary of parameters based on a key. + + For example if your nn.Module has multiple optimizable parameter groups, + you can return a dictionary with the keys "grids" and "sigma_net" (KPlanes example). + """ + pass + + @property + @abstractmethod + def param_keys(self) -> list[str]: + """ + This abstract property should return a list of available parameter keys. + """ pass \ No newline at end of file diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index c5eb2406..6c21c410 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -10,10 +10,12 @@ from tqdm.auto import tqdm from quantem.core.io.serialize import AutoSerialize +from quantem.core.ml import OptimizerParams from quantem.core.ml.constraints import BaseConstraints, Constraints from quantem.core.ml.ddp import DDPMixin from quantem.core.ml.loss_functions import get_loss_module -from quantem.core.ml.optimizer_mixin import OptimizerMixin +from quantem.core.ml.models.model_base import PPLR +from quantem.core.ml.optimizer_mixin import OptimizerMixin, OptimizerType from quantem.core.utils.rng import RNGMixin from quantem.tomography.dataset_models import TomographyINRPretrainDataset @@ -552,11 +554,65 @@ def apply_hard_constraints(self, pred: torch.Tensor) -> torch.Tensor: # --- Optimization Parameters --- @property def params(self) -> Generator[torch.nn.Parameter, None, None]: + """ + Returns the optimization parameters, here we also check if PPLR is used and return the appropriate parameters. + """ + return self.model.parameters() # type: ignore[attr-defined] def get_optimization_parameters(self) -> list[nn.Parameter]: + + if isinstance(self.model, PPLR): + + # DEBUG + for key, value in self.optimizer_params.items(): + print(key, value) + return [ + { + "params": self.model.get_params()[key], + **self.optimizer_params[key].params(), + } + for key in self.model.param_keys + ] return list(self.params) + + # --- DDP Mixin Overloads in the case of PPLR --- + + @property + def optimizer_params(self) -> OptimizerType | dict[str, OptimizerType]: + """Get the optimizer parameters.""" + return self._optimizer_params + + @optimizer_params.setter + def optimizer_params(self, params: OptimizerType | dict[str, OptimizerType] | dict[str, Any]): + """Set the optimizer parameters.""" + if isinstance(params, OptimizerType): + self._optimizer_params = params + return + if isinstance(self.model, PPLR): + if not isinstance(params, dict): + raise TypeError(f"optimizer parameters must be a dict for PPLR, got {type(params)}") + + object_params = params + + if set(object_params.keys()) != set(self.model.param_keys): + raise ValueError(f"optimizer parameters keys must match PPLR param_keys, got {object_params.keys()} != {self.model.param_keys}") + + params = {} + for key, value in object_params.items(): + if isinstance(value, dict): + params[key] = OptimizerParams.parse_dict(d=value) + elif isinstance(value, OptimizerType): + params[key] = value + else: + raise TypeError(f"optimizer parameters must be a dict or OptimizerType, got {type(value)}") + + self._optimizer_params = params + else: + raise TypeError(f"optimizer parameters must be a dict for non-PPLR, got {type(params)}") + + # Pretraining @property def pretrained_weights(self) -> dict[str, torch.Tensor]: diff --git a/src/quantem/tomography/tomography_opt.py b/src/quantem/tomography/tomography_opt.py index 16c846ab..0f8c44be 100644 --- a/src/quantem/tomography/tomography_opt.py +++ b/src/quantem/tomography/tomography_opt.py @@ -52,8 +52,8 @@ def optimizer_params(self, d: dict[str, OptimizerType] | dict[str, dict]): if k not in targets: raise ValueError(f"Unknown optimization key: {k}") - if not isinstance(v, OptimizerType): - v = OptimizerParams.parse_dict(v) + # if not isinstance(v, OptimizerType): + # v = OptimizerParams.parse_dict(v) targets[k].optimizer_params = v From 5f40d5aaef38484e7b6769ea2de4c0d25c26cf91 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 16 Apr 2026 00:13:03 +0000 Subject: [PATCH 009/140] Optimizing, set_optimizer is just default to Adam now, probably need to do the matching in set_optimizer instead of parsing in optimizer_params maybe? --- src/quantem/tomography/object_models.py | 23 ++++++++++++++++++++--- 1 file changed, 20 insertions(+), 3 deletions(-) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 6c21c410..01698769 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -564,9 +564,6 @@ def get_optimization_parameters(self) -> list[nn.Parameter]: if isinstance(self.model, PPLR): - # DEBUG - for key, value in self.optimizer_params.items(): - print(key, value) return [ { "params": self.model.get_params()[key], @@ -612,6 +609,26 @@ def optimizer_params(self, params: OptimizerType | dict[str, OptimizerType] | di else: raise TypeError(f"optimizer parameters must be a dict for non-PPLR, got {type(params)}") + def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: + """ + Set the optimizer for this model. + Currently supports single LR for all parameters, TODO allow for per parameter LRs by + updating get_optimization_parameters to return a list of parameters and their LRs. + """ + if not isinstance(self.model, PPLR): + super().set_optimizer(opt_params) + return + + if opt_params is not None: + self.optimizer_params = opt_params + + if not self._optimizer_params: + self._optimizer = None + return + + params = self.get_optimization_parameters() + + self._optimizer = torch.optim.Adam(params) # Pretraining @property From 7f51dc50e5233ce5437da4d2b1de25f8505a29ef Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 16 Apr 2026 01:36:54 +0000 Subject: [PATCH 010/140] KPlanes Tilted claude implementation, need to talk to Corneel. Things to check: Look at object_models.py and see how the optimizer matching should be handled. It seems like set_optimizers doesn't really do what it's supposed to do. --- src/quantem/core/ml/models/kplanes.py | 535 +++++++++++++++++++++++--- 1 file changed, 482 insertions(+), 53 deletions(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index 954e383d..7e206983 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -3,7 +3,8 @@ """ import itertools -from typing import Any, Callable, Optional, Sequence +import math +from typing import Callable, Optional, Sequence import tinycudann as tcnn import torch @@ -131,28 +132,27 @@ def query_planes( def interpolate_ms_features( pts: torch.Tensor, - ms_grids: nn.ModuleList, + ms_grids: nn.ParameterList, ) -> torch.Tensor: - coo_combs = list(itertools.combinations(range(3), 2)) # [(0,1), (0,2), (1,2)] - multi_scale_interp = [] - - for grid in ms_grids: - interp_space = 1. - for ci, coo_comb in enumerate(coo_combs): - feature_dim = grid[ci].shape[1] - interp_out_plane = ( - grid_sample_wrapper(grid[ci], pts[..., coo_comb]) - .view(-1, feature_dim) - ) - interp_space = interp_space * interp_out_plane - multi_scale_interp.append(interp_space) + mat_mode = [[0, 1], [0, 2], [1, 2]] + coord_plane = torch.stack([ + pts[:, mat_mode[0]], + pts[:, mat_mode[1]], + pts[:, mat_mode[2]], + ]).view(3, -1, 1, 2) - return torch.cat(multi_scale_interp, dim=-1) + per_scale = [] + for plane_coef in ms_grids: + C = plane_coef.shape[1] + feats = F.grid_sample( + plane_coef, coord_plane, align_corners=True, mode="bilinear", padding_mode="border" + ).reshape(3, C, -1) + fused = feats[0] * feats[1] * feats[2] + per_scale.append(fused.T) + + return torch.cat(per_scale, dim=-1) -""" -K-planes Model -""" class KPlanes(nn.Module, PPLR): def __init__( @@ -165,6 +165,10 @@ def __init__( multiscale_res_multipliers: Optional[Sequence[int]] = None, concat_features: bool = True, density_activation: Callable = lambda x: F.softplus(x - 1), + # Hybrid MLP parameters + use_hybrid_mlp: bool = False, + hybrid_hidden_dim: int = 64, + hybrid_num_layers: int = 2, ): """ Assume coords are [-1, 1] in each dimension. @@ -179,40 +183,55 @@ def __init__( self.concat_features = concat_features self.density_activation = density_activation - - # Initialize planes self.grids = nn.ParameterList() self.feature_dim = 0 - - # Resolution pyramid for res_mult in self.multiscale_res_multipliers: - scaled_res = [r * res_mult for r in self.resolution] - gp = init_planes( - in_dim=self.input_coords_dims, - out_dim=self.M_features, - resolution=scaled_res, + scaled_res = [int(r * res_mult) for r in self.resolution] + plane = nn.Parameter(torch.empty(3, self.M_features, scaled_res[1], scaled_res[0])) + nn.init.uniform_(plane, 0.1, 0.5) + self.grids.append(plane) + self.feature_dim += self.M_features + + # Network head + if use_hybrid_mlp: + hybrid_hidden_dim = int(hybrid_hidden_dim) + hybrid_num_layers = int(hybrid_num_layers) + if hybrid_hidden_dim <= 0: + raise ValueError(f"hybrid_hidden_dim must be >= 1, got {hybrid_hidden_dim}") + if hybrid_num_layers <= 0: + raise ValueError(f"hybrid_num_layers must be >= 1, got {hybrid_num_layers}") + + factory = {} # add dtype/device kwargs here if needed + layers = [] + in_dim = self.feature_dim + for _ in range(hybrid_num_layers): + lin = nn.Linear(in_dim, hybrid_hidden_dim, **factory) + nn.init.kaiming_uniform_(lin.weight, a=0.0, nonlinearity="relu") + nn.init.zeros_(lin.bias) + layers.append(lin) + layers.append(nn.ReLU(inplace=True)) + in_dim = hybrid_hidden_dim + + out = nn.Linear(in_dim, 1, bias=True, **factory) + nn.init.normal_(out.weight, std=0.01) + nn.init.zeros_(out.bias) + layers.append(out) + self.sigma_net = nn.Sequential(*layers) + else: + self.sigma_net = tcnn.Network( + n_input_dims=self.feature_dim, + n_output_dims=1, + network_config={ + "otype": "CutlassMLP", + "activation": "None", + "output_activation": "None", + "n_neurons": 128, + "n_hidden_layers": 0, + }, ) - - self.feature_dim += gp[-1].shape[1] - self.grids.append(gp) - - - # Linear net - self.sigma_net = tcnn.Network( - n_input_dims=self.feature_dim, - n_output_dims=1, - network_config={ - "otype": "CutlassMLP", - "activation": "None", - "output_activation": "None", - "n_neurons": 128, - "n_hidden_layers": 0, - }, - ) def get_densities(self, coords: torch.Tensor): """Computes and returns densities""" - pts = coords.reshape(-1, 3) features = interpolate_ms_features( pts=pts, @@ -222,15 +241,12 @@ def get_densities(self, coords: torch.Tensor): density = self.density_activation(density_before_activation) return density - def forward( - self, - pts: torch.Tensor, - ): + def forward(self, pts: torch.Tensor): return self.get_densities(pts) - + def get_params(self) -> dict[str, list[torch.nn.Parameter]]: return { - "grids": [p for grid in self.grids for p in grid], # flatten ParameterLists + "grids": list(self.grids.parameters()), "sigma_net": list(self.sigma_net.parameters()), } @@ -238,4 +254,417 @@ def get_params(self) -> dict[str, list[torch.nn.Parameter]]: def param_keys(self) -> list[str]: return ["grids", "sigma_net"] - \ No newline at end of file + +# --- Tilted KPlanes --- + +# --------------------------------------------------------------------------- +# SO(3) quaternion parameter module +# --------------------------------------------------------------------------- + +class SO3Param(nn.Module): + """ + Stores T unit quaternions as learnable parameters in R^4 and normalises + them on every call to `as_matrix()`. + + Quaternion convention: [x, y, z, w] (scalar-last, same as scipy). + + Initialisation + -------------- + "random" – uniform sampling over SO(3) via Shoemake's method. + "identity" – all rotations start as the identity (good for fine-tuning). + """ + + def __init__(self, T: int, init: str = "random"): + super().__init__() + if T < 1: + raise ValueError(f"T must be >= 1, got {T}") + quats = self._init_quaternions(T, init) # (T, 4) + self.quats = nn.Parameter(quats) + + # ------------------------------------------------------------------ + # Initialisers + # ------------------------------------------------------------------ + + @staticmethod + def _shoemake_sample(T: int) -> torch.Tensor: + """Uniform SO(3) sampling via Shoemake (1992). Returns (T, 4) [x,y,z,w].""" + u = torch.rand(T, 3) + sqrt1_u0 = torch.sqrt(1.0 - u[:, 0]) + sqrt_u0 = torch.sqrt(u[:, 0]) + two_pi = 2.0 * math.pi + x = sqrt1_u0 * torch.sin(two_pi * u[:, 1]) + y = sqrt1_u0 * torch.cos(two_pi * u[:, 1]) + z = sqrt_u0 * torch.sin(two_pi * u[:, 2]) + w = sqrt_u0 * torch.cos(two_pi * u[:, 2]) + return torch.stack([x, y, z, w], dim=-1) # (T, 4) + + @staticmethod + def _identity(T: int) -> torch.Tensor: + """All-identity rotations: [0,0,0,1] * T.""" + q = torch.zeros(T, 4) + q[:, 3] = 1.0 + return q + + @classmethod + def _init_quaternions(cls, T: int, init: str) -> torch.Tensor: + if init == "random": + return cls._shoemake_sample(T) + elif init == "identity": + return cls._identity(T) + else: + raise ValueError(f"Unknown init '{init}'; choose 'random' or 'identity'.") + + # ------------------------------------------------------------------ + # Forward helpers + # ------------------------------------------------------------------ + + def normalized(self) -> torch.Tensor: + """Returns (T, 4) unit quaternions.""" + return F.normalize(self.quats, p=2, dim=-1) + + def as_matrix(self) -> torch.Tensor: + """ + Converts the T stored quaternions to (T, 3, 3) rotation matrices. + + Uses the standard formula; no trig, just multiplications. + """ + q = self.normalized() # (T, 4) [x, y, z, w] + x, y, z, w = q.unbind(dim=-1) # each (T,) + + # Precompute products + xx, yy, zz = x*x, y*y, z*z + xy, xz, yz = x*y, x*z, y*z + wx, wy, wz = w*x, w*y, w*z + + # Row-major: R[i,j] + R = torch.stack([ + 1 - 2*(yy + zz), 2*(xy - wz), 2*(xz + wy), + 2*(xy + wz), 1 - 2*(xx + zz), 2*(yz - wx), + 2*(xz - wy), 2*(yz + wx), 1 - 2*(xx + yy), + ], dim=-1).reshape(-1, 3, 3) # (T, 3, 3) + + return R + + def extra_repr(self) -> str: + return f"T={self.quats.shape[0]}" +def interpolate_ms_features_tilted( + pts: torch.Tensor, # (B, 3) + ms_grids: nn.ParameterList, # each grid: (3*T, C, H, W) + rotation_matrices: torch.Tensor, # (T, 3, 3) +) -> torch.Tensor: + """ + Multi-scale, multi-rotation K-Planes feature interpolation. + + For each of the T rotations: + 1. Rotate pts -> (B, 3) + 2. Project to XY / XZ / YZ planes -> 3 × (B, 2) grids of coords + 3. Bilinear interpolation on the corresponding planes + 4. Hadamard product across the 3 planes -> (B, C) + + Across T transforms, outputs are *concatenated* (not summed), so each + rotation owns a disjoint slice of the feature dimension. Across scales, + outputs are also concatenated, matching the base KPlanes behaviour. + + Returns + ------- + features : (B, C * T * num_scales) + """ + T = rotation_matrices.shape[0] + B = pts.shape[0] + + # Rotate all points by all T rotation matrices at once. + # pts: (B, 3), R: (T, 3, 3) -> rotated: (T, B, 3) + rotated = torch.einsum("tij,bj->tbi", rotation_matrices, pts) + + per_scale_features = [] + + for plane_coef in ms_grids: + # plane_coef shape: (3*T, C, H, W) + C = plane_coef.shape[1] + + # Build the (3*T, B, 1, 2) coordinate tensor for grid_sample. + # For transform t, we need coords for planes XY, XZ, YZ. + # grid_sample expects coords in [-1, 1] with shape (N, Hout, Wout, 2). + all_plane_coords = [] + for t in range(T): + rp = rotated[t] # (B, 3) + all_plane_coords.append(rp[:, [0, 1]]) # XY (B, 2) + all_plane_coords.append(rp[:, [2, 0]]) # ZX (B, 2) matches ki + all_plane_coords.append(rp[:, [1, 2]]) # YZ (B, 2) matches jk + + # Stack -> (3*T, B, 2) -> (3*T, B, 1, 2) for grid_sample + coord_tensor = torch.stack(all_plane_coords, dim=0).unsqueeze(2) + # coord_tensor: (3*T, B, 1, 2) + + # grid_sample: input (N, C, H, W), grid (N, Hout, Wout, 2) + sampled = F.grid_sample( + plane_coef, # (3*T, C, H, W) + coord_tensor, # (3*T, B, 1, 2) + align_corners=True, + mode="bilinear", + padding_mode="border", + ) # -> (3*T, C, B, 1) + sampled = sampled.squeeze(-1) # (3*T, C, B) + + # Hadamard product within each transform group (3 planes per transform). + transform_features = [] + for t in range(T): + p_xy = sampled[3*t + 0] # (C, B) + p_zx = sampled[3*t + 1] + p_yz = sampled[3*t + 2] + fused = (p_xy * p_zx * p_yz).T # (B, C) + transform_features.append(fused) + + # Concatenate across transforms -> (B, C*T) + per_scale_features.append(torch.cat(transform_features, dim=-1)) + + # Concatenate across scales -> (B, C*T*num_scales) + return torch.cat(per_scale_features, dim=-1) + +# --------------------------------------------------------------------------- +# KPlanesTILTED +# --------------------------------------------------------------------------- + +class KPlanesTILTED(KPlanes): + """ + K-Planes with T learned SO(3) rotations (TILTED). + + Inherits KPlanes for the sigma_net, density_activation, and get_params + interface. Overrides: + * __init__ – replaces the axis-aligned grids with (3*T)-plane grids + and adds SO3Param. + * get_densities – calls the TILTED interpolation instead. + * get_params – adds "so3" key so callers can set a separate lr. + * param_keys – updated list. + + Parameters + ---------- + M_features : int + Feature channels *per transform per scale*. Total feature_dim will + be M_features * T * len(multiscale_res_multipliers). + T : int + Number of learned rotations (TILTED-T in the paper; 4 or 8 recommended). + tau_init : str + "random" (paper default) or "identity". + tau_warmup_steps : int + If > 0, grids and sigma_net are frozen for this many steps so the + rotations can find good basins first (two-phase warm-up). + Call model.training_step() once per optimiser step. + All other args are forwarded to KPlanes. + """ + + def __init__( + self, + # Grid parameters + input_coords_dims: int = 3, + M_features: int = 32, + resolution: Sequence[int] = (200, 200, 200), + multiscale_res_multipliers: Optional[Sequence[int]] = None, + density_activation: Callable = lambda x: F.softplus(x - 1), + # TILTED parameters + T: int = 4, + tau_init: str = "random", + tau_warmup_steps: int = 0, + # Hybrid MLP parameters + use_hybrid_mlp: bool = False, + hybrid_hidden_dim: int = 64, + hybrid_num_layers: int = 2, + ): + if input_coords_dims != 3: + raise NotImplementedError("KPlanesTILTED is implemented for 3D only.") + if T < 1: + raise ValueError(f"T must be >= 1, got {T}") + + multiscale_res_multipliers = list(multiscale_res_multipliers or [1]) + num_scales = len(multiscale_res_multipliers) + + # Total feature dim seen by the MLP head. + # Each scale contributes M_features * T channels. + feature_dim = M_features * T * num_scales + + # Call KPlanes.__init__ with grid_dimensions=2 so it builds sigma_net + # correctly; we immediately replace self.grids below. + super().__init__( + grid_dimensions=2, + input_coords_dims=3, + M_features=M_features, # base class stores this + resolution=resolution, + multiscale_res_multipliers=multiscale_res_multipliers, + concat_features=True, + density_activation=density_activation, + use_hybrid_mlp=use_hybrid_mlp, + hybrid_hidden_dim=hybrid_hidden_dim, + hybrid_num_layers=hybrid_num_layers, + ) + # KPlanes.__init__ built grids with shape (3, M, H, W) and feature_dim + # = M * num_scales. We rebuild them for the TILTED shape. + + self.T = T + self.tau_warmup_steps = tau_warmup_steps + self._global_step: int = 0 + + # ---- Rebuild grids: (3*T, M_features, H, W) per scale ---- + self.grids = nn.ParameterList() + for res_mult in multiscale_res_multipliers: + scaled_res = [int(r * res_mult) for r in resolution] + plane = nn.Parameter( + torch.empty(3 * T, M_features, scaled_res[1], scaled_res[0]) + ) + nn.init.uniform_(plane, 0.1, 0.5) + self.grids.append(plane) + + # ---- Rebuild sigma_net with the correct feature_dim ---- + # KPlanes built sigma_net with self.feature_dim (= M * num_scales), + # which is wrong for T > 1. Rebuild here. + self.feature_dim = feature_dim + self._build_sigma_net(use_hybrid_mlp, hybrid_hidden_dim, hybrid_num_layers) + + # ---- Learnable rotations ---- + self.so3 = SO3Param(T, init=tau_init) + + # ------------------------------------------------------------------ + # Internal helpers + # ------------------------------------------------------------------ + + def _build_sigma_net( + self, + use_hybrid_mlp: bool, + hybrid_hidden_dim: int, + hybrid_num_layers: int, + ) -> None: + """Rebuild sigma_net for self.feature_dim (called after grids are set).""" + if use_hybrid_mlp: + layers = [] + in_dim = self.feature_dim + for _ in range(hybrid_num_layers): + lin = nn.Linear(in_dim, hybrid_hidden_dim) + nn.init.kaiming_uniform_(lin.weight, a=0.0, nonlinearity="relu") + nn.init.zeros_(lin.bias) + layers.append(lin) + layers.append(nn.ReLU(inplace=True)) + in_dim = hybrid_hidden_dim + out = nn.Linear(in_dim, 1, bias=True) + nn.init.normal_(out.weight, std=0.01) + nn.init.zeros_(out.bias) + layers.append(out) + self.sigma_net = nn.Sequential(*layers) + else: + self.sigma_net = tcnn.Network( + n_input_dims=self.feature_dim, + n_output_dims=1, + network_config={ + "otype": "CutlassMLP", + "activation": "None", + "output_activation": "None", + "n_neurons": 128, + "n_hidden_layers": 0, + }, + ) + + # ------------------------------------------------------------------ + # Warm-up bookkeeping + # ------------------------------------------------------------------ + + def training_step(self) -> None: + """ + Call once per optimiser step to advance the internal counter. + + During the first `tau_warmup_steps` iterations, grids and sigma_net + have their gradients zeroed after the backward pass so only the SO(3) + parameters update. This is the lightweight version of two-phase + optimisation from the paper. + """ + self._global_step += 1 + + def _in_warmup(self) -> bool: + return self.tau_warmup_steps > 0 and self._global_step < self.tau_warmup_steps + + def zero_non_tau_grads(self) -> None: + """ + Call after loss.backward() and before optimizer.step() when you want + to implement the rotation warm-up manually. Alternatively just check + model.in_warmup and configure your optimizer accordingly. + """ + if self._in_warmup(): + for p in self.grids.parameters(): + if p.grad is not None: + p.grad.zero_() + for p in self.sigma_net.parameters(): + if p.grad is not None: + p.grad.zero_() + + @property + def in_warmup(self) -> bool: + return self._in_warmup() + + # ------------------------------------------------------------------ + # Core forward + # ------------------------------------------------------------------ + + def get_densities(self, coords: torch.Tensor) -> torch.Tensor: + pts = coords.reshape(-1, 3) + R = self.so3.as_matrix() # (T, 3, 3) + features = interpolate_ms_features_tilted( + pts=pts, + ms_grids=self.grids, + rotation_matrices=R, + ) + density_before_activation = self.sigma_net(features) + return self.density_activation(density_before_activation) + + def forward(self, pts: torch.Tensor) -> torch.Tensor: + return self.get_densities(pts) + + # ------------------------------------------------------------------ + # Parameter groups + # ------------------------------------------------------------------ + + def get_params(self) -> dict[str, list[nn.Parameter]]: + return { + "grids": list(self.grids.parameters()), + "sigma_net": list(self.sigma_net.parameters()), + "so3": list(self.so3.parameters()), + } + + @property + def param_keys(self) -> list[str]: + return ["grids", "sigma_net", "so3"] + + + # ------------------------------------------------------------------ + # Two-phase helper: extract tau for phase-2 initialisation + # ------------------------------------------------------------------ + + def extract_tau_state(self) -> torch.Tensor: + """ + Returns the current quaternion tensor (detached copy) so it can be + used to initialise a larger phase-2 model via `load_tau_state`. + """ + return self.so3.quats.detach().clone() + + def load_tau_state(self, quats: torch.Tensor) -> None: + """ + Load pre-trained quaternions (e.g. from a bottleneck phase-1 model). + + quats : (T, 4) tensor, will be normalised internally. + """ + if quats.shape != self.so3.quats.shape: + raise ValueError( + f"Shape mismatch: got {quats.shape}, " + f"expected {self.so3.quats.shape}" + ) + with torch.no_grad(): + self.so3.quats.copy_(F.normalize(quats, p=2, dim=-1)) + + # ------------------------------------------------------------------ + # Pretty print + # ------------------------------------------------------------------ + + def extra_repr(self) -> str: + return ( + f"T={self.T}, " + f"M_features={self.M_features}, " + f"feature_dim={self.feature_dim}, " + f"num_scales={len(self.multiscale_res_multipliers)}, " + f"tau_warmup_steps={self.tau_warmup_steps}" + ) \ No newline at end of file From af140be45ee83abd52b6f6e40a2e531406d261ef Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 16 Apr 2026 07:19:22 +0000 Subject: [PATCH 011/140] Added TV loss for PPLR models, I don't like this solution though will probably have to do TV loss computation within the model? --- src/quantem/core/ml/models/kplanes.py | 1 + src/quantem/tomography/object_models.py | 59 +++++++++++++++---------- 2 files changed, 37 insertions(+), 23 deletions(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index 7e206983..dbc8f982 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -574,6 +574,7 @@ def training_step(self) -> None: parameters update. This is the lightweight version of two-phase optimisation from the paper. """ + print("Global Stepped") self._global_step += 1 def _in_warmup(self) -> bool: diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 01698769..9f3ce764 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -506,29 +506,42 @@ def apply_soft_constraints( ) -> torch.Tensor: soft_loss = torch.tensor(0.0, device=pred.device) if self.constraints.tv_vol > 0: - num_tv_samples = min(10_000, coords.shape[0]) - tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] - - tv_coords = coords[tv_indices].detach().requires_grad_(True) - tv_densities_recomputed = self.model(tv_coords) - if isinstance(tv_densities_recomputed, tuple): - tv_densities_recomputed = tv_densities_recomputed[0] - - # Ensure shape is [num_samples, num_channels] - if tv_densities_recomputed.dim() == 1: - tv_densities_recomputed = tv_densities_recomputed.unsqueeze(-1) - - # Compute gradients for each channel - grad_outputs = torch.autograd.grad( - outputs=tv_densities_recomputed, - inputs=tv_coords, - grad_outputs=torch.ones_like(tv_densities_recomputed), - create_graph=True, - )[0] # Shape: [num_samples, coord_dim] - - # Compute TV loss - gradient magnitude per sample - grad_norm = torch.norm(grad_outputs, dim=1) # Shape: [num_samples] - soft_loss += self.constraints.tv_vol * grad_norm.mean() + + if isinstance(self.model, PPLR): # TODO: Temporary + for plane in self.model.grids: + # plane: (3*T, C, H, W) + # Differences along H (axis -2) and W (axis -1) + diff_h = plane[..., 1:, :] - plane[..., :-1, :] # (3*T, C, H-1, W) + diff_w = plane[..., :, 1:] - plane[..., :, :-1] # (3*T, C, H, W-1) + + + soft_loss += diff_h.pow(2).mean() + diff_w.pow(2).mean() + + soft_loss /= len(self.model.grids) + else: + num_tv_samples = min(10_000, coords.shape[0]) + tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] + + tv_coords = coords[tv_indices].detach().requires_grad_(True) + tv_densities_recomputed = self.model(tv_coords) + if isinstance(tv_densities_recomputed, tuple): + tv_densities_recomputed = tv_densities_recomputed[0] + + # Ensure shape is [num_samples, num_channels] + if tv_densities_recomputed.dim() == 1: + tv_densities_recomputed = tv_densities_recomputed.unsqueeze(-1) + + # Compute gradients for each channel + grad_outputs = torch.autograd.grad( + outputs=tv_densities_recomputed, + inputs=tv_coords, + grad_outputs=torch.ones_like(tv_densities_recomputed), + create_graph=True, + )[0] # Shape: [num_samples, coord_dim] + + # Compute TV loss - gradient magnitude per sample + grad_norm = torch.norm(grad_outputs, dim=1) # Shape: [num_samples] + soft_loss += self.constraints.tv_vol * grad_norm.mean() if ( isinstance(self.constraints, ObjConstraintParams.ObjINRConstraints) From 73c0d30a387627e54797318ec97da2042cb4e169 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 16 Apr 2026 16:54:37 +0000 Subject: [PATCH 012/140] object_models.py now has tv_loss for both KPlanes and INR architectures. Also overloaded reconnecting optimizers --- src/quantem/core/ml/optimizer_mixin.py | 2 +- src/quantem/tomography/object_models.py | 178 +++++++++++++++--------- 2 files changed, 114 insertions(+), 66 deletions(-) diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index 4ea263c0..9fe8a32a 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -733,7 +733,7 @@ def reconnect_optimizer_to_parameters(self) -> None: if not optimizable_params: print( - f"souldn't be getting here! No optimizable parameters found for {self.__class__.__name__}, removing optimizer" + f"shouldn't be getting here! No optimizable parameters found for {self.__class__.__name__}, removing optimizer" ) self.remove_optimizer() return diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 9f3ce764..0c09a372 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -14,6 +14,7 @@ from quantem.core.ml.constraints import BaseConstraints, Constraints from quantem.core.ml.ddp import DDPMixin from quantem.core.ml.loss_functions import get_loss_module +from quantem.core.ml.models.kplanes import KPlanes, KPlanesTILTED from quantem.core.ml.models.model_base import PPLR from quantem.core.ml.optimizer_mixin import OptimizerMixin, OptimizerType from quantem.core.utils.rng import RNGMixin @@ -499,6 +500,8 @@ def obj_view(self) -> np.ndarray: self.create_volume() return self._obj.cpu().numpy().transpose(0, 1, 3, 2) + # --- Constraints --- + def apply_soft_constraints( self, coords: torch.Tensor, @@ -506,42 +509,7 @@ def apply_soft_constraints( ) -> torch.Tensor: soft_loss = torch.tensor(0.0, device=pred.device) if self.constraints.tv_vol > 0: - - if isinstance(self.model, PPLR): # TODO: Temporary - for plane in self.model.grids: - # plane: (3*T, C, H, W) - # Differences along H (axis -2) and W (axis -1) - diff_h = plane[..., 1:, :] - plane[..., :-1, :] # (3*T, C, H-1, W) - diff_w = plane[..., :, 1:] - plane[..., :, :-1] # (3*T, C, H, W-1) - - - soft_loss += diff_h.pow(2).mean() + diff_w.pow(2).mean() - - soft_loss /= len(self.model.grids) - else: - num_tv_samples = min(10_000, coords.shape[0]) - tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] - - tv_coords = coords[tv_indices].detach().requires_grad_(True) - tv_densities_recomputed = self.model(tv_coords) - if isinstance(tv_densities_recomputed, tuple): - tv_densities_recomputed = tv_densities_recomputed[0] - - # Ensure shape is [num_samples, num_channels] - if tv_densities_recomputed.dim() == 1: - tv_densities_recomputed = tv_densities_recomputed.unsqueeze(-1) - - # Compute gradients for each channel - grad_outputs = torch.autograd.grad( - outputs=tv_densities_recomputed, - inputs=tv_coords, - grad_outputs=torch.ones_like(tv_densities_recomputed), - create_graph=True, - )[0] # Shape: [num_samples, coord_dim] - - # Compute TV loss - gradient magnitude per sample - grad_norm = torch.norm(grad_outputs, dim=1) # Shape: [num_samples] - soft_loss += self.constraints.tv_vol * grad_norm.mean() + soft_loss += self.get_tv_loss(coords, pred) if ( isinstance(self.constraints, ObjConstraintParams.ObjINRConstraints) @@ -552,6 +520,53 @@ def apply_soft_constraints( return soft_loss + def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: + """ + Calculate the TV loss for the given coordinates and predictions. + + Current supported architectures are KPlanes and INRs + """ + + if isinstance(self.model, (KPlanes, KPlanesTILTED)): + + per_level = [] + + for p in self.model.grids: + dh = p[:, :, 1:, :] - p[:, :, :-1, :] + dw = p[:, :, :, 1:] - p[:, :, :, :-1] + tv = 0.0 + if self.constraints.tv_vol > 0: + tv = tv + self.constraints.tv_vol * (dh.pow(2).mean() + dw.pow(2).mean()) + per_level.append(tv) + + return torch.stack(per_level).sum() + else: + num_tv_samples = min(10_000, coords.shape[0]) + tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] + + tv_coords = coords[tv_indices].detach().requires_grad_(True) + tv_densities_recomputed = self.model(tv_coords) + if isinstance(tv_densities_recomputed, tuple): + tv_densities_recomputed = tv_densities_recomputed[0] + + # Ensure shape is [num_samples, num_channels] + if tv_densities_recomputed.dim() == 1: + tv_densities_recomputed = tv_densities_recomputed.unsqueeze(-1) + + # Compute gradients for each channel + grad_outputs = torch.autograd.grad( + outputs=tv_densities_recomputed, + inputs=tv_coords, + grad_outputs=torch.ones_like(tv_densities_recomputed), + create_graph=True, + )[0] # Shape: [num_samples, coord_dim] + + # Compute TV loss - gradient magnitude per sample + grad_norm = torch.norm(grad_outputs, dim=1) # Shape: [num_samples] + return self.constraints.tv_vol * grad_norm.mean() + + + def apply_hard_constraints(self, pred: torch.Tensor) -> torch.Tensor: """ Apply hard constraints to the predicted values of the INR model. @@ -573,7 +588,7 @@ def params(self) -> Generator[torch.nn.Parameter, None, None]: return self.model.parameters() # type: ignore[attr-defined] - def get_optimization_parameters(self) -> list[nn.Parameter]: + def get_optimization_parameters(self) -> list[nn.Parameter] | list[dict[str, Any]]: if isinstance(self.model, PPLR): @@ -622,6 +637,7 @@ def optimizer_params(self, params: OptimizerType | dict[str, OptimizerType] | di else: raise TypeError(f"optimizer parameters must be a dict for non-PPLR, got {type(params)}") + def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: """ Set the optimizer for this model. @@ -643,6 +659,66 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: self._optimizer = torch.optim.Adam(params) + def reconnect_optimizer_to_parameters(self) -> None: + """ + Reconnect optimizer overload, defaults back to the standard implementation if no `PPLR` is detected. + """ + + if self.optimizer is None: + return + + if isinstance(self.model, PPLR): + current_params = self.get_optimization_parameters() + + + optimizable_params = [ + p for p in current_params + if isinstance(p['params'][0], torch.Tensor) and p['params'][0].is_leaf + ] + + + if not optimizable_params: + raise ValueError(f"Shouldn't be getting here! No optimizable parameters found for {self.__class__.__name__}.") + + for p in optimizable_params: + print(f"Setting requires_grad for parameter: {p}") + p['params'][0].requires_grad_(True) + + assert self._optimizer is not None + # Preserve optimizer states and param_group settings + old_state = self._optimizer.state.copy() + old_param_groups = self._optimizer.param_groups.copy() + + # Reconnect to new parameters + self._optimizer.param_groups.clear() + for param_group in optimizable_params: + self._optimizer.add_param_group(param_group) + + # Restore per-group hyperparameters (lr, betas, weight_decay, etc.) by index, + # excluding 'params' which comes from the new groups + for new_pg, old_pg in zip(self._optimizer.param_groups, old_param_groups): + new_pg.update({k: v for k, v in old_pg.items() if k != "params"}) + + # Remap optimizer state: for any new param that IS the same tensor as an old param, + # carry its state over (moved to the right device just in case). + new_state = {} + for new_pg in self._optimizer.param_groups: + for new_param in new_pg["params"]: + if new_param in old_state: + device = new_param.device + new_state[new_param] = { + k: (v.to(device) if isinstance(v, torch.Tensor) else v) + for k, v in old_state[new_param].items() + } + + self._optimizer.state.clear() + self._optimizer.state.update(new_state) + + if self._scheduler is not None and self._optimizer is not None: + self._scheduler.optimizer = self._optimizer + else: + super().reconnect_optimizer_to_parameters() + # Pretraining @property def pretrained_weights(self) -> dict[str, torch.Tensor]: @@ -894,34 +970,6 @@ def create_volume(self, return_vol: bool = False): self._obj = pred_full.detach().cpu() - def get_tv_loss( # pyright: ignore[reportIncompatibleMethodOverride] - self, - coords: torch.Tensor, - ) -> torch.Tensor: - tv_loss = torch.tensor(0.0, device=coords.device) - - num_tv_samples = min(10000, coords.shape[0]) - tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] - - tv_coords = coords[tv_indices].detach().requires_grad_(True) - - tv_densities_recomputed = self.forward(tv_coords) - - if tv_densities_recomputed.dim() > 1: - tv_densities_recomputed = tv_densities_recomputed.squeeze(-1) - - grad_outputs = torch.autograd.grad( - outputs=tv_densities_recomputed, - inputs=tv_coords, - grad_outputs=torch.ones_like(tv_densities_recomputed), - create_graph=True, - )[0] - - grad_norm = torch.norm(grad_outputs, dim=1) - - tv_loss += self.constraints.tv_vol * grad_norm.mean() - return tv_loss - def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleMethodOverride] -> better to do this device change if isinstance(device, str): device = torch.device(device) From 35157fbabf702f83821d84b2133666fbb1ff6704 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Fri, 17 Apr 2026 00:30:12 +0000 Subject: [PATCH 013/140] KPlanes with R9+SVD parameterization, everything seems to be working well. Only things to ask Corneel about is multiscale res since this adds a significant amount of compute. Should I be doing variable num_samples_per_ray? --- src/quantem/core/ml/models/kplanes.py | 291 ++++++++++++------------ src/quantem/tomography/object_models.py | 31 +-- src/quantem/tomography/tomography.py | 6 +- 3 files changed, 167 insertions(+), 161 deletions(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index dbc8f982..7839f20d 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -261,164 +261,175 @@ def param_keys(self) -> list[str]: # SO(3) quaternion parameter module # --------------------------------------------------------------------------- +# class SO3Param(nn.Module): +# """ +# Stores T unit quaternions as learnable parameters in R^4 and normalises +# them on every call to `as_matrix()`. + +# Quaternion convention: [x, y, z, w] (scalar-last, same as scipy). + +# Initialisation +# -------------- +# "random" – uniform sampling over SO(3) via Shoemake's method. +# "identity" – all rotations start as the identity (good for fine-tuning). +# """ + +# def __init__(self, T: int, init: str = "random"): +# super().__init__() +# if T < 1: +# raise ValueError(f"T must be >= 1, got {T}") +# quats = self._init_quaternions(T, init) # (T, 4) +# self.quats = nn.Parameter(quats) + +# # ------------------------------------------------------------------ +# # Initialisers +# # ------------------------------------------------------------------ + +# @staticmethod +# def _shoemake_sample(T: int) -> torch.Tensor: +# """Uniform SO(3) sampling via Shoemake (1992). Returns (T, 4) [x,y,z,w].""" +# u = torch.rand(T, 3) +# sqrt1_u0 = torch.sqrt(1.0 - u[:, 0]) +# sqrt_u0 = torch.sqrt(u[:, 0]) +# two_pi = 2.0 * math.pi +# x = sqrt1_u0 * torch.sin(two_pi * u[:, 1]) +# y = sqrt1_u0 * torch.cos(two_pi * u[:, 1]) +# z = sqrt_u0 * torch.sin(two_pi * u[:, 2]) +# w = sqrt_u0 * torch.cos(two_pi * u[:, 2]) +# return torch.stack([x, y, z, w], dim=-1) # (T, 4) + +# @staticmethod +# def _identity(T: int) -> torch.Tensor: +# """All-identity rotations: [0,0,0,1] * T.""" +# q = torch.zeros(T, 4) +# q[:, 3] = 1.0 +# return q + +# @classmethod +# def _init_quaternions(cls, T: int, init: str) -> torch.Tensor: +# if init == "random": +# return cls._shoemake_sample(T) +# elif init == "identity": +# return cls._identity(T) +# else: +# raise ValueError(f"Unknown init '{init}'; choose 'random' or 'identity'.") + +# # ------------------------------------------------------------------ +# # Forward helpers +# # ------------------------------------------------------------------ + +# def normalized(self) -> torch.Tensor: +# """Returns (T, 4) unit quaternions.""" +# return F.normalize(self.quats, p=2, dim=-1) + +# def as_matrix(self) -> torch.Tensor: +# """ +# Converts the T stored quaternions to (T, 3, 3) rotation matrices. + +# Uses the standard formula; no trig, just multiplications. +# """ +# q = self.normalized() # (T, 4) [x, y, z, w] +# x, y, z, w = q.unbind(dim=-1) # each (T,) + +# # Precompute products +# xx, yy, zz = x*x, y*y, z*z +# xy, xz, yz = x*y, x*z, y*z +# wx, wy, wz = w*x, w*y, w*z + +# # Row-major: R[i,j] +# R = torch.stack([ +# 1 - 2*(yy + zz), 2*(xy - wz), 2*(xz + wy), +# 2*(xy + wz), 1 - 2*(xx + zz), 2*(yz - wx), +# 2*(xz - wy), 2*(yz + wx), 1 - 2*(xx + yy), +# ], dim=-1).reshape(-1, 3, 3) # (T, 3, 3) + +# return R + +# def extra_repr(self) -> str: +# return f"T={self.quats.shape[0]}" + + class SO3Param(nn.Module): """ - Stores T unit quaternions as learnable parameters in R^4 and normalises - them on every call to `as_matrix()`. - - Quaternion convention: [x, y, z, w] (scalar-last, same as scipy). - - Initialisation - -------------- - "random" – uniform sampling over SO(3) via Shoemake's method. - "identity" – all rotations start as the identity (good for fine-tuning). + SO(3) rotation bank using R9+SVD parameterization. + Each rotation is stored as an unconstrained 3x3 matrix M, + projected to SO(3) via SVD+(M) = U diag(1,1,det(UVt)) Vt. """ - + def __init__(self, T: int, init: str = "random"): super().__init__() - if T < 1: - raise ValueError(f"T must be >= 1, got {T}") - quats = self._init_quaternions(T, init) # (T, 4) - self.quats = nn.Parameter(quats) - - # ------------------------------------------------------------------ - # Initialisers - # ------------------------------------------------------------------ - - @staticmethod - def _shoemake_sample(T: int) -> torch.Tensor: - """Uniform SO(3) sampling via Shoemake (1992). Returns (T, 4) [x,y,z,w].""" - u = torch.rand(T, 3) - sqrt1_u0 = torch.sqrt(1.0 - u[:, 0]) - sqrt_u0 = torch.sqrt(u[:, 0]) - two_pi = 2.0 * math.pi - x = sqrt1_u0 * torch.sin(two_pi * u[:, 1]) - y = sqrt1_u0 * torch.cos(two_pi * u[:, 1]) - z = sqrt_u0 * torch.sin(two_pi * u[:, 2]) - w = sqrt_u0 * torch.cos(two_pi * u[:, 2]) - return torch.stack([x, y, z, w], dim=-1) # (T, 4) - - @staticmethod - def _identity(T: int) -> torch.Tensor: - """All-identity rotations: [0,0,0,1] * T.""" - q = torch.zeros(T, 4) - q[:, 3] = 1.0 - return q - - @classmethod - def _init_quaternions(cls, T: int, init: str) -> torch.Tensor: + print("SVD Module") if init == "random": - return cls._shoemake_sample(T) + # Initialize near identity with small noise + M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) + M = M + 0.1 * torch.randn(T, 3, 3) elif init == "identity": - return cls._identity(T) + M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) else: - raise ValueError(f"Unknown init '{init}'; choose 'random' or 'identity'.") - - # ------------------------------------------------------------------ - # Forward helpers - # ------------------------------------------------------------------ - - def normalized(self) -> torch.Tensor: - """Returns (T, 4) unit quaternions.""" - return F.normalize(self.quats, p=2, dim=-1) - + raise ValueError(f"Unknown init '{init}'") + self.M = nn.Parameter(M) # (T, 3, 3) + def as_matrix(self) -> torch.Tensor: - """ - Converts the T stored quaternions to (T, 3, 3) rotation matrices. - - Uses the standard formula; no trig, just multiplications. - """ - q = self.normalized() # (T, 4) [x, y, z, w] - x, y, z, w = q.unbind(dim=-1) # each (T,) - - # Precompute products - xx, yy, zz = x*x, y*y, z*z - xy, xz, yz = x*y, x*z, y*z - wx, wy, wz = w*x, w*y, w*z - - # Row-major: R[i,j] - R = torch.stack([ - 1 - 2*(yy + zz), 2*(xy - wz), 2*(xz + wy), - 2*(xy + wz), 1 - 2*(xx + zz), 2*(yz - wx), - 2*(xz - wy), 2*(yz + wx), 1 - 2*(xx + yy), - ], dim=-1).reshape(-1, 3, 3) # (T, 3, 3) - - return R - - def extra_repr(self) -> str: - return f"T={self.quats.shape[0]}" + """Projects each M to SO(3) via SVD. Returns (T, 3, 3).""" + U, _, Vh = torch.linalg.svd(self.M) # U: (T,3,3), Vh: (T,3,3) + # Fix reflections: det(U Vh) must be +1 + d = torch.det(U @ Vh) # (T,) + diag = torch.ones(self.M.shape[0], 3, device=self.M.device) + diag[:, 2] = d # multiply last singular vector by sign + return U @ (diag.unsqueeze(-1) * Vh) # (T, 3, 3) + def interpolate_ms_features_tilted( pts: torch.Tensor, # (B, 3) ms_grids: nn.ParameterList, # each grid: (3*T, C, H, W) rotation_matrices: torch.Tensor, # (T, 3, 3) ) -> torch.Tensor: """ - Multi-scale, multi-rotation K-Planes feature interpolation. - - For each of the T rotations: - 1. Rotate pts -> (B, 3) - 2. Project to XY / XZ / YZ planes -> 3 × (B, 2) grids of coords - 3. Bilinear interpolation on the corresponding planes - 4. Hadamard product across the 3 planes -> (B, C) - - Across T transforms, outputs are *concatenated* (not summed), so each - rotation owns a disjoint slice of the feature dimension. Across scales, - outputs are also concatenated, matching the base KPlanes behaviour. - - Returns - ------- - features : (B, C * T * num_scales) + Fully-vectorized multi-scale, multi-rotation K-Planes feature interpolation. + Returns features of shape (B, C * T * num_scales). """ T = rotation_matrices.shape[0] B = pts.shape[0] - - # Rotate all points by all T rotation matrices at once. - # pts: (B, 3), R: (T, 3, 3) -> rotated: (T, B, 3) + + # (T, B, 3) — rotate all points by all rotations at once rotated = torch.einsum("tij,bj->tbi", rotation_matrices, pts) - + + # Build (T, 3, B, 2) coords for planes XY, ZX, YZ in one shot. + # index_select is faster and cleaner than advanced indexing with python lists. + # Plane axis layout: XY=(0,1), ZX=(2,0), YZ=(1,2) + idx = torch.tensor([[0, 1], + [2, 0], + [1, 2]], device=pts.device) # (3, 2) + # rotated: (T, B, 3) -> gather along last dim with idx (3, 2) + # Result: (T, 3, B, 2) + coords = rotated.unsqueeze(1).expand(T, 3, B, 3).gather( + -1, idx.view(1, 3, 1, 2).expand(T, 3, B, 2) + ) + + # Flatten (T, 3) -> 3*T so it matches grid's first dim, and add the H_out=1 axis + coord_tensor = coords.reshape(3 * T, B, 1, 2) # (3T, B, 1, 2) + per_scale_features = [] - for plane_coef in ms_grids: - # plane_coef shape: (3*T, C, H, W) + # plane_coef: (3T, C, H, W) C = plane_coef.shape[1] - - # Build the (3*T, B, 1, 2) coordinate tensor for grid_sample. - # For transform t, we need coords for planes XY, XZ, YZ. - # grid_sample expects coords in [-1, 1] with shape (N, Hout, Wout, 2). - all_plane_coords = [] - for t in range(T): - rp = rotated[t] # (B, 3) - all_plane_coords.append(rp[:, [0, 1]]) # XY (B, 2) - all_plane_coords.append(rp[:, [2, 0]]) # ZX (B, 2) matches ki - all_plane_coords.append(rp[:, [1, 2]]) # YZ (B, 2) matches jk - - # Stack -> (3*T, B, 2) -> (3*T, B, 1, 2) for grid_sample - coord_tensor = torch.stack(all_plane_coords, dim=0).unsqueeze(2) - # coord_tensor: (3*T, B, 1, 2) - - # grid_sample: input (N, C, H, W), grid (N, Hout, Wout, 2) + sampled = F.grid_sample( - plane_coef, # (3*T, C, H, W) - coord_tensor, # (3*T, B, 1, 2) + plane_coef, + coord_tensor, align_corners=True, mode="bilinear", padding_mode="border", - ) # -> (3*T, C, B, 1) - sampled = sampled.squeeze(-1) # (3*T, C, B) - - # Hadamard product within each transform group (3 planes per transform). - transform_features = [] - for t in range(T): - p_xy = sampled[3*t + 0] # (C, B) - p_zx = sampled[3*t + 1] - p_yz = sampled[3*t + 2] - fused = (p_xy * p_zx * p_yz).T # (B, C) - transform_features.append(fused) - - # Concatenate across transforms -> (B, C*T) - per_scale_features.append(torch.cat(transform_features, dim=-1)) - - # Concatenate across scales -> (B, C*T*num_scales) + ) # (3T, C, B, 1) + + # (3T, C, B) -> (T, 3, C, B) -> Hadamard across the "3" dim -> (T, C, B) + sampled = sampled.squeeze(-1).view(T, 3, C, B).prod(dim=1) + + # (T, C, B) -> (B, T, C) -> (B, T*C) to concatenate rotations along feature dim + per_scale_features.append( + sampled.permute(2, 0, 1).reshape(B, T * C) + ) + + # Concatenate across scales -> (B, T * C * num_scales) return torch.cat(per_scale_features, dim=-1) # --------------------------------------------------------------------------- @@ -549,17 +560,11 @@ def _build_sigma_net( layers.append(out) self.sigma_net = nn.Sequential(*layers) else: - self.sigma_net = tcnn.Network( - n_input_dims=self.feature_dim, - n_output_dims=1, - network_config={ - "otype": "CutlassMLP", - "activation": "None", - "output_activation": "None", - "n_neurons": 128, - "n_hidden_layers": 0, - }, - ) + # Match mentor's "explicit" decoder: a single linear layer. + # Small init so density stays near 0 initially. + self.sigma_net = nn.Linear(self.feature_dim, 1, bias=True) + nn.init.normal_(self.sigma_net.weight, std=0.01) + nn.init.zeros_(self.sigma_net.bias) # ------------------------------------------------------------------ # Warm-up bookkeeping diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 0c09a372..1d077c2e 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -506,10 +506,12 @@ def apply_soft_constraints( self, coords: torch.Tensor, pred: torch.Tensor, + curr_batch_idx: int, + max_batch_size: int ) -> torch.Tensor: soft_loss = torch.tensor(0.0, device=pred.device) if self.constraints.tv_vol > 0: - soft_loss += self.get_tv_loss(coords, pred) + soft_loss += self.get_tv_loss(coords, pred, curr_batch_idx, max_batch_size) if ( isinstance(self.constraints, ObjConstraintParams.ObjINRConstraints) @@ -520,7 +522,7 @@ def apply_soft_constraints( return soft_loss - def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: + def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor, curr_batch_idx: int, max_batch_size: int) -> torch.Tensor: """ Calculate the TV loss for the given coordinates and predictions. @@ -528,18 +530,19 @@ def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: """ if isinstance(self.model, (KPlanes, KPlanesTILTED)): - - per_level = [] - - for p in self.model.grids: - dh = p[:, :, 1:, :] - p[:, :, :-1, :] - dw = p[:, :, :, 1:] - p[:, :, :, :-1] - tv = 0.0 - if self.constraints.tv_vol > 0: - tv = tv + self.constraints.tv_vol * (dh.pow(2).mean() + dw.pow(2).mean()) - per_level.append(tv) - - return torch.stack(per_level).sum() + if curr_batch_idx == max_batch_size - 1: + per_level = [] + for p in self.model.grids: + dh = p[:, :, 1:, :] - p[:, :, :-1, :] + dw = p[:, :, :, 1:] - p[:, :, :, :-1] + tv = 0.0 + if self.constraints.tv_vol > 0: + tv = tv + self.constraints.tv_vol * (dh.pow(2).mean() + dw.pow(2).mean()) + per_level.append(tv) + + return torch.stack(per_level).sum() * max_batch_size + else: + return 0.0 else: num_tv_samples = min(10_000, coords.shape[0]) tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] diff --git a/src/quantem/tomography/tomography.py b/src/quantem/tomography/tomography.py index 907ad994..c37af039 100644 --- a/src/quantem/tomography/tomography.py +++ b/src/quantem/tomography/tomography.py @@ -201,7 +201,7 @@ def reconstruct( with torch.autocast( device_type=self.device.type, dtype=torch.bfloat16, - enabled=True, + enabled=False, ): all_coords = self.dset.get_coords(batch, N, curr_num_samples_per_ray) @@ -214,9 +214,7 @@ def reconstruct( ) pred = integrated_densities.float() - soft_constraints_loss = 0.0 - if self.num_epochs > 0: - soft_constraints_loss = self.obj_model.apply_soft_constraints(all_coords, pred) + soft_constraints_loss = self.obj_model.apply_soft_constraints(all_coords, pred, batch_idx, len(self.dataloader)) target = batch["target_value"].to(self.device, non_blocking=True).float() From 1c89ad5fda5a148ad6fc4fcf6c45d85b9294dd4c Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Fri, 17 Apr 2026 01:30:55 +0000 Subject: [PATCH 014/140] Everything seems to be working; only things to do is to take a look at DDP, clean-up KPlanes, fix up object_models.py since it's insanely cluttered now --- src/quantem/core/ml/models/kplanes.py | 1 - 1 file changed, 1 deletion(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index 7839f20d..0f44bf7e 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -358,7 +358,6 @@ class SO3Param(nn.Module): def __init__(self, T: int, init: str = "random"): super().__init__() - print("SVD Module") if init == "random": # Initialize near identity with small noise M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) From 4215d6e2ed0b2f114e7746b17e09863d5be4d021 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Fri, 17 Apr 2026 17:45:20 +0000 Subject: [PATCH 015/140] New TV loss function --- src/quantem/tomography/object_models.py | 41 ++++++++++++++----------- src/quantem/tomography/tomography.py | 2 +- 2 files changed, 24 insertions(+), 19 deletions(-) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 1d077c2e..dd8b62ff 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -505,24 +505,24 @@ def obj_view(self) -> np.ndarray: def apply_soft_constraints( self, coords: torch.Tensor, + all_densities: torch.Tensor, pred: torch.Tensor, - curr_batch_idx: int, - max_batch_size: int ) -> torch.Tensor: + soft_loss = torch.tensor(0.0, device=pred.device) if self.constraints.tv_vol > 0: - soft_loss += self.get_tv_loss(coords, pred, curr_batch_idx, max_batch_size) + soft_loss += self.get_tv_loss(coords, pred) if ( isinstance(self.constraints, ObjConstraintParams.ObjINRConstraints) and self.constraints.sparsity > 0 ): # NOTE: For the linter, I must make this :) - sparsity_loss = self.constraints.sparsity * torch.norm(pred, p=1) + sparsity_loss = self.constraints.sparsity * torch.norm(all_densities, p=1) soft_loss += sparsity_loss return soft_loss - def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor, curr_batch_idx: int, max_batch_size: int) -> torch.Tensor: + def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: """ Calculate the TV loss for the given coordinates and predictions. @@ -530,19 +530,24 @@ def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor, curr_batch_idx: """ if isinstance(self.model, (KPlanes, KPlanesTILTED)): - if curr_batch_idx == max_batch_size - 1: - per_level = [] - for p in self.model.grids: - dh = p[:, :, 1:, :] - p[:, :, :-1, :] - dw = p[:, :, :, 1:] - p[:, :, :, :-1] - tv = 0.0 - if self.constraints.tv_vol > 0: - tv = tv + self.constraints.tv_vol * (dh.pow(2).mean() + dw.pow(2).mean()) - per_level.append(tv) - - return torch.stack(per_level).sum() * max_batch_size - else: - return 0.0 + is_tilted = isinstance(self.model, KPlanesTILTED) + per_level = [] + for p in self.model.grids: + # p: (3*T, C, H, W) for TILTED, (3, C, H, W) for KPlanes + dh = (p[:, :, 1:, :] - p[:, :, :-1, :]).pow(2).mean(dim=(1, 2, 3)) + dw = (p[:, :, :, 1:] - p[:, :, :, :-1]).pow(2).mean(dim=(1, 2, 3)) + per_plane = dh + dw # (3*T,) or (3,) + + if is_tilted: + T = self.model.T + per_rotation = per_plane.view(T, 3).sum(dim=1) # sum 3 planes per rotation + level_tv = per_rotation.mean() # average across rotations + else: + level_tv = per_plane.sum() # standard K-planes behavior + + per_level.append(level_tv) + + return self.constraints.tv_vol * torch.stack(per_level).sum() else: num_tv_samples = min(10_000, coords.shape[0]) tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] diff --git a/src/quantem/tomography/tomography.py b/src/quantem/tomography/tomography.py index c37af039..fc715362 100644 --- a/src/quantem/tomography/tomography.py +++ b/src/quantem/tomography/tomography.py @@ -214,7 +214,7 @@ def reconstruct( ) pred = integrated_densities.float() - soft_constraints_loss = self.obj_model.apply_soft_constraints(all_coords, pred, batch_idx, len(self.dataloader)) + soft_constraints_loss = self.obj_model.apply_soft_constraints(all_coords, all_densities, pred) target = batch["target_value"].to(self.device, non_blocking=True).float() From aebf8011d77e0229edfd0009c6a923409191dd2a Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Sat, 18 Apr 2026 08:45:32 +0000 Subject: [PATCH 016/140] TV volume -- needs significant refactoring everywhere --- src/quantem/core/ml/models/kplanes.py | 273 +++++++++++++++-------- src/quantem/tomography/dataset_models.py | 23 ++ src/quantem/tomography/object_models.py | 153 +++++++++---- src/quantem/tomography/tomography.py | 20 ++ 4 files changed, 340 insertions(+), 129 deletions(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index 0f44bf7e..b54fe1ee 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -438,15 +438,23 @@ def interpolate_ms_features_tilted( class KPlanesTILTED(KPlanes): """ K-Planes with T learned SO(3) rotations (TILTED). - + Inherits KPlanes for the sigma_net, density_activation, and get_params interface. Overrides: - * __init__ – replaces the axis-aligned grids with (3*T)-plane grids - and adds SO3Param. + * __init__ – replaces the axis-aligned grids with (3*T)-plane + grids and adds SO3Param. * get_densities – calls the TILTED interpolation instead. * get_params – adds "so3" key so callers can set a separate lr. * param_keys – updated list. - + + Two-phase optimization + ---------------------- + Phase 1: instantiate with small `M_features` (and optionally smaller + `resolution` / fewer scales) — the bottleneck model. Train it + until τ converges, then call `extract_tau_state()`. + Phase 2: instantiate at full capacity, call `load_tau_state(M_bneck)` + to seed the rotations, then train normally. + Parameters ---------- M_features : int @@ -454,15 +462,13 @@ class KPlanesTILTED(KPlanes): be M_features * T * len(multiscale_res_multipliers). T : int Number of learned rotations (TILTED-T in the paper; 4 or 8 recommended). + Must match between phase 1 and phase 2 when doing two-phase transfer. tau_init : str "random" (paper default) or "identity". - tau_warmup_steps : int - If > 0, grids and sigma_net are frozen for this many steps so the - rotations can find good basins first (two-phase warm-up). - Call model.training_step() once per optimiser step. + Irrelevant if you're calling load_tau_state() right after __init__. All other args are forwarded to KPlanes. """ - + def __init__( self, # Grid parameters @@ -474,7 +480,6 @@ def __init__( # TILTED parameters T: int = 4, tau_init: str = "random", - tau_warmup_steps: int = 0, # Hybrid MLP parameters use_hybrid_mlp: bool = False, hybrid_hidden_dim: int = 64, @@ -484,20 +489,20 @@ def __init__( raise NotImplementedError("KPlanesTILTED is implemented for 3D only.") if T < 1: raise ValueError(f"T must be >= 1, got {T}") - + multiscale_res_multipliers = list(multiscale_res_multipliers or [1]) num_scales = len(multiscale_res_multipliers) - + # Total feature dim seen by the MLP head. # Each scale contributes M_features * T channels. feature_dim = M_features * T * num_scales - + # Call KPlanes.__init__ with grid_dimensions=2 so it builds sigma_net # correctly; we immediately replace self.grids below. super().__init__( grid_dimensions=2, input_coords_dims=3, - M_features=M_features, # base class stores this + M_features=M_features, resolution=resolution, multiscale_res_multipliers=multiscale_res_multipliers, concat_features=True, @@ -506,13 +511,9 @@ def __init__( hybrid_hidden_dim=hybrid_hidden_dim, hybrid_num_layers=hybrid_num_layers, ) - # KPlanes.__init__ built grids with shape (3, M, H, W) and feature_dim - # = M * num_scales. We rebuild them for the TILTED shape. - + self.T = T - self.tau_warmup_steps = tau_warmup_steps - self._global_step: int = 0 - + # ---- Rebuild grids: (3*T, M_features, H, W) per scale ---- self.grids = nn.ParameterList() for res_mult in multiscale_res_multipliers: @@ -522,20 +523,20 @@ def __init__( ) nn.init.uniform_(plane, 0.1, 0.5) self.grids.append(plane) - + # ---- Rebuild sigma_net with the correct feature_dim ---- # KPlanes built sigma_net with self.feature_dim (= M * num_scales), # which is wrong for T > 1. Rebuild here. self.feature_dim = feature_dim self._build_sigma_net(use_hybrid_mlp, hybrid_hidden_dim, hybrid_num_layers) - + # ---- Learnable rotations ---- self.so3 = SO3Param(T, init=tau_init) - + # ------------------------------------------------------------------ # Internal helpers # ------------------------------------------------------------------ - + def _build_sigma_net( self, use_hybrid_mlp: bool, @@ -559,53 +560,15 @@ def _build_sigma_net( layers.append(out) self.sigma_net = nn.Sequential(*layers) else: - # Match mentor's "explicit" decoder: a single linear layer. - # Small init so density stays near 0 initially. + # Single-linear "explicit" decoder. Small init -> density ~ 0 initially. self.sigma_net = nn.Linear(self.feature_dim, 1, bias=True) nn.init.normal_(self.sigma_net.weight, std=0.01) nn.init.zeros_(self.sigma_net.bias) - - # ------------------------------------------------------------------ - # Warm-up bookkeeping - # ------------------------------------------------------------------ - - def training_step(self) -> None: - """ - Call once per optimiser step to advance the internal counter. - - During the first `tau_warmup_steps` iterations, grids and sigma_net - have their gradients zeroed after the backward pass so only the SO(3) - parameters update. This is the lightweight version of two-phase - optimisation from the paper. - """ - print("Global Stepped") - self._global_step += 1 - - def _in_warmup(self) -> bool: - return self.tau_warmup_steps > 0 and self._global_step < self.tau_warmup_steps - - def zero_non_tau_grads(self) -> None: - """ - Call after loss.backward() and before optimizer.step() when you want - to implement the rotation warm-up manually. Alternatively just check - model.in_warmup and configure your optimizer accordingly. - """ - if self._in_warmup(): - for p in self.grids.parameters(): - if p.grad is not None: - p.grad.zero_() - for p in self.sigma_net.parameters(): - if p.grad is not None: - p.grad.zero_() - - @property - def in_warmup(self) -> bool: - return self._in_warmup() - + # ------------------------------------------------------------------ # Core forward # ------------------------------------------------------------------ - + def get_densities(self, coords: torch.Tensor) -> torch.Tensor: pts = coords.reshape(-1, 3) R = self.so3.as_matrix() # (T, 3, 3) @@ -616,60 +579,192 @@ def get_densities(self, coords: torch.Tensor) -> torch.Tensor: ) density_before_activation = self.sigma_net(features) return self.density_activation(density_before_activation) - + def forward(self, pts: torch.Tensor) -> torch.Tensor: return self.get_densities(pts) - + # ------------------------------------------------------------------ # Parameter groups # ------------------------------------------------------------------ - + def get_params(self) -> dict[str, list[nn.Parameter]]: return { "grids": list(self.grids.parameters()), "sigma_net": list(self.sigma_net.parameters()), "so3": list(self.so3.parameters()), } - + @property def param_keys(self) -> list[str]: return ["grids", "sigma_net", "so3"] - # ------------------------------------------------------------------ - # Two-phase helper: extract tau for phase-2 initialisation + # Two-phase transfer: extract / load learned rotations # ------------------------------------------------------------------ - + def extract_tau_state(self) -> torch.Tensor: """ - Returns the current quaternion tensor (detached copy) so it can be - used to initialise a larger phase-2 model via `load_tau_state`. + Returns the current raw R^9 matrices (detached copy) so they can be + used to initialise a phase-2 model via `load_tau_state`. + + Returns + ------- + torch.Tensor of shape (T, 3, 3) """ - return self.so3.quats.detach().clone() - - def load_tau_state(self, quats: torch.Tensor) -> None: + return self.so3.M.detach().cpu().clone() + + def load_tau_state(self, M: torch.Tensor) -> None: """ - Load pre-trained quaternions (e.g. from a bottleneck phase-1 model). - - quats : (T, 4) tensor, will be normalised internally. + Load pre-trained rotation matrices (e.g. from a bottleneck phase-1 model). + + No orthogonalization is needed — SO3Param.as_matrix() projects to SO(3) + via SVD on every forward pass. + + Parameters + ---------- + M : torch.Tensor of shape (T, 3, 3) + Raw unconstrained matrices from `extract_tau_state()`. """ - if quats.shape != self.so3.quats.shape: + if M.shape != self.so3.M.shape: raise ValueError( - f"Shape mismatch: got {quats.shape}, " - f"expected {self.so3.quats.shape}" + f"Shape mismatch: got {M.shape}, expected {self.so3.M.shape}. " + f"Make sure T matches between phase 1 and phase 2." ) with torch.no_grad(): - self.so3.quats.copy_(F.normalize(quats, p=2, dim=-1)) - + self.so3.M.copy_(M.to(self.so3.M.device)) + # ------------------------------------------------------------------ # Pretty print # ------------------------------------------------------------------ - + def extra_repr(self) -> str: return ( f"T={self.T}, " f"M_features={self.M_features}, " f"feature_dim={self.feature_dim}, " - f"num_scales={len(self.multiscale_res_multipliers)}, " - f"tau_warmup_steps={self.tau_warmup_steps}" - ) \ No newline at end of file + f"num_scales={len(self.multiscale_res_multipliers)}" + ) + + + + + +# CP Decomp for Warmup SO3 rotations + +def interpolate_ms_features_cp_tilted( + pts: torch.Tensor, # (B, 3) + ms_grids: nn.ParameterList, # each grid: (3*T, C, L) — 1D lines + rotation_matrices: torch.Tensor, # (T, 3, 3) +) -> torch.Tensor: + """ + CP (vector outer product) version of TILTED interpolation. + Returns features of shape (B, C * T * num_scales). + """ + T = rotation_matrices.shape[0] + B = pts.shape[0] + + # Rotate all points by all rotations: (T, B, 3) + rotated = torch.einsum("tij,bj->tbi", rotation_matrices, pts) + + per_scale_features = [] + for line_coef in ms_grids: + # line_coef: (3T, C, L) — three 1D feature lines per transform (x, y, z) + C, L = line_coef.shape[1], line_coef.shape[2] + + # For each transform t, we need three 1D samples: at x_t, y_t, z_t. + # Lay them out as (3T, B) coords, matching line_coef's first dim. + # Axis order per transform: x, y, z. + coords_1d = rotated.reshape(T, B, 3).permute(0, 2, 1).reshape(3 * T, B) + # coords_1d: (3T, B), each row is samples along one axis for one transform + + # grid_sample wants 4D input for 2D sampling, or we can use 1D via a + # (3T, C, 1, L) reshape and pass 2D coords with y fixed at 0. + # Simpler: use F.grid_sample with a 4D trick, or just do manual linear interp. + # Here's the grid_sample way: + line_coef_4d = line_coef.unsqueeze(2) # (3T, C, 1, L) + # grid: need (3T, Hout=1, Wout=B, 2), with x = coord, y = 0 + grid = torch.stack([ + coords_1d, # x + torch.zeros_like(coords_1d), # y + ], dim=-1).unsqueeze(1) # (3T, 1, B, 2) + + sampled = F.grid_sample( + line_coef_4d, grid, + align_corners=True, mode="bilinear", padding_mode="border", + ).squeeze(2) # (3T, C, B) + + # Hadamard across the 3 axes per transform: (T, 3, C, B) -> (T, C, B) + sampled = sampled.view(T, 3, C, B).prod(dim=1) + + # (T, C, B) -> (B, T*C) + per_scale_features.append(sampled.permute(2, 0, 1).reshape(B, T * C)) + + return torch.cat(per_scale_features, dim=-1) + + +class CPTilted(nn.Module, PPLR): + """ + CP decomposition with TILTED rotations — the true bottleneck model for + phase 1. Rank-1-per-channel feature representation. + + Shares the SO3Param and sigma_net design with KPlanesTILTED so you can + lift τ directly across: cp_model.extract_tau_state() -> + kplanes_model.load_tau_state(). + """ + + def __init__( + self, + C: int = 4, # channels per transform per scale + resolution: Sequence[int] = (128, 128, 128), + multiscale_res_multipliers: Optional[Sequence[int]] = None, + T: int = 4, + tau_init: str = "random", + density_activation: Callable = lambda x: F.softplus(x - 1), + ): + super().__init__() + self.T = T + self.C = C + self.multiscale_res_multipliers = list(multiscale_res_multipliers or [1]) + self.density_activation = density_activation + + # 1D feature lines, one per axis per transform per scale. + # Shape per scale: (3*T, C, L). We use max(resolution) for L; if your + # scene is strongly anisotropic use 3 separate lines per axis. + self.grids = nn.ParameterList() + for mult in self.multiscale_res_multipliers: + L = int(max(resolution) * mult) + line = nn.Parameter(torch.empty(3 * T, C, L)) + nn.init.uniform_(line, 0.1, 0.5) + self.grids.append(line) + + self.feature_dim = C * T * len(self.multiscale_res_multipliers) + + # Same minimal single-linear decoder as your KPlanesTILTED default. + self.sigma_net = nn.Linear(self.feature_dim, 1, bias=True) + nn.init.normal_(self.sigma_net.weight, std=0.01) + nn.init.zeros_(self.sigma_net.bias) + + self.so3 = SO3Param(T, init=tau_init) + + def get_densities(self, coords: torch.Tensor) -> torch.Tensor: + pts = coords.reshape(-1, 3) + R = self.so3.as_matrix() + features = interpolate_ms_features_cp_tilted(pts, self.grids, R) + return self.density_activation(self.sigma_net(features)) + + def forward(self, pts): + return self.get_densities(pts) + + def get_params(self): + return { + "grids": list(self.grids.parameters()), + "sigma_net": list(self.sigma_net.parameters()), + "so3": list(self.so3.parameters()), + } + + @property + def param_keys(self): + return ["grids", "sigma_net", "so3"] + + def extract_tau_state(self) -> torch.Tensor: + return self.so3.M.detach().clone() \ No newline at end of file diff --git a/src/quantem/tomography/dataset_models.py b/src/quantem/tomography/dataset_models.py index f6343e4e..e3b61377 100644 --- a/src/quantem/tomography/dataset_models.py +++ b/src/quantem/tomography/dataset_models.py @@ -643,6 +643,29 @@ def to(self, device: torch.device | str): self.device = device self.reconnect_optimizer_to_parameters() + # --- Save learned parameters --- + + def save_parameters(self, path: str): + """ + Saves the learned parameters to a file. + """ + torch.save({ + "z1": self._z1_params.detach().cpu(), + "z3": self._z3_params.detach().cpu(), + "shifts": self._shifts_params.detach().cpu(), + }, path) + + def load_parameters(self, path: str): + """ + Loads the learned parameters from a file. + """ + data = torch.load(path) + self._z1_params = nn.Parameter(data["z1"]) + self._z3_params = nn.Parameter(data["z3"]) + self._shifts_params = nn.Parameter(data["shifts"]) + if self.optimizer is not None: + self.reconnect_optimizer_to_parameters() + class TomographyINRPretrainDataset(Dataset): """ diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index dd8b62ff..964e0c53 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -99,10 +99,11 @@ class ObjINRConstraints(Constraints): positivity: bool = True shrinkage: float = 0.0 tv_vol: float = 0.0 + tv_plane: float = 0.0 sparsity: float = 0.0 _name: str = "obj_inr" - soft_constraint_keys = ["tv_vol", "sparsity"] + soft_constraint_keys = ["tv_vol", "tv_plane", "sparsity"] hard_constraint_keys = ["positivity", "shrinkage"] @classmethod @@ -521,59 +522,131 @@ def apply_soft_constraints( soft_loss += sparsity_loss return soft_loss + # TV Losses def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: """ - Calculate the TV loss for the given coordinates and predictions. + Dispatch to the appropriate TV loss based on model architecture. - Current supported architectures are KPlanes and INRs + - KPlanes / KPlanesTILTED: per-plane TV (regularizes the stored feature + planes directly). Cheap; regularizes the representation. + - CPTilted: per-line TV (same idea, applied to 1D feature lines). + - SIREN / other INRs: volume TV via autograd (exact gradient). + - Fallback: volume TV via finite differences (works anywhere). + + If you want *volume* smoothness regardless of architecture, call + `get_volume_tv_loss(coords)` directly. """ - + tv_loss = torch.tensor(0.0, device=pred.device) if isinstance(self.model, (KPlanes, KPlanesTILTED)): - is_tilted = isinstance(self.model, KPlanesTILTED) - per_level = [] - for p in self.model.grids: - # p: (3*T, C, H, W) for TILTED, (3, C, H, W) for KPlanes - dh = (p[:, :, 1:, :] - p[:, :, :-1, :]).pow(2).mean(dim=(1, 2, 3)) - dw = (p[:, :, :, 1:] - p[:, :, :, :-1]).pow(2).mean(dim=(1, 2, 3)) - per_plane = dh + dw # (3*T,) or (3,) - - if is_tilted: - T = self.model.T - per_rotation = per_plane.view(T, 3).sum(dim=1) # sum 3 planes per rotation - level_tv = per_rotation.mean() # average across rotations - else: - level_tv = per_plane.sum() # standard K-planes behavior + tv_loss += self._get_plane_tv_loss() - per_level.append(level_tv) + # SIREN and other INRs support double-backward → use exact autograd. + # Everything else falls through to finite-difference volume TV. + if not isinstance(self.model, PPLR): # adjust to your actual INR class + tv_loss += self._get_volume_tv_loss_autograd(coords) - return self.constraints.tv_vol * torch.stack(per_level).sum() - else: - num_tv_samples = min(10_000, coords.shape[0]) - tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] + if isinstance(self.model, (KPlanes, KPlanesTILTED)): + tv_loss += self.get_volume_tv_loss(coords) + return tv_loss + + + # ---------------------------------------------------------------------- + # Plane TV (K-Planes family) — regularizes the stored feature planes. + # ---------------------------------------------------------------------- + + def _get_plane_tv_loss(self) -> torch.Tensor: + is_tilted = isinstance(self.model, KPlanesTILTED) + per_level = [] + + for p in self.model.grids: + # p: (3*T, C, H, W) for TILTED, (3, C, H, W) for KPlanes + dh = (p[:, :, 1:, :] - p[:, :, :-1, :]).pow(2).mean(dim=(1, 2, 3)) + dw = (p[:, :, :, 1:] - p[:, :, :, :-1]).pow(2).mean(dim=(1, 2, 3)) + per_plane = dh + dw # (3*T,) or (3,) + + if is_tilted: + T = self.model.T + per_rotation = per_plane.view(T, 3).sum(dim=1) # sum 3 planes per rotation + level_tv = per_rotation.mean() # avg across rotations + else: + level_tv = per_plane.sum() - tv_coords = coords[tv_indices].detach().requires_grad_(True) - tv_densities_recomputed = self.model(tv_coords) - if isinstance(tv_densities_recomputed, tuple): - tv_densities_recomputed = tv_densities_recomputed[0] + per_level.append(level_tv) - # Ensure shape is [num_samples, num_channels] - if tv_densities_recomputed.dim() == 1: - tv_densities_recomputed = tv_densities_recomputed.unsqueeze(-1) + return self.constraints.tv_plane * torch.stack(per_level).sum() - # Compute gradients for each channel - grad_outputs = torch.autograd.grad( - outputs=tv_densities_recomputed, - inputs=tv_coords, - grad_outputs=torch.ones_like(tv_densities_recomputed), - create_graph=True, - )[0] # Shape: [num_samples, coord_dim] - # Compute TV loss - gradient magnitude per sample - grad_norm = torch.norm(grad_outputs, dim=1) # Shape: [num_samples] - return self.constraints.tv_vol * grad_norm.mean() + # ---------------------------------------------------------------------- + # Volume TV (autograd) — exact gradient, needs double-backward support. + # ---------------------------------------------------------------------- + + def _get_volume_tv_loss_autograd(self, coords: torch.Tensor) -> torch.Tensor: + """ + Isotropic volume TV using autograd. Exact gradient, but requires the + model to support double-backward (SIREN yes, grid_sample-based models no). + """ + num_tv_samples = min(10_000, coords.shape[0]) + tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] + + tv_coords = coords[tv_indices].detach().requires_grad_(True) + pred = self.model(tv_coords) + if isinstance(pred, tuple): + pred = pred[0] + if pred.dim() == 1: + pred = pred.unsqueeze(-1) + + grad_outputs = torch.autograd.grad( + outputs=pred, + inputs=tv_coords, + grad_outputs=torch.ones_like(pred), + create_graph=True, + )[0] # (N, 3) + + grad_norm = torch.norm(grad_outputs, dim=1) # (N,) + return self.constraints.tv_vol * grad_norm.mean() + # ---------------------------------------------------------------------- + # Volume TV (finite differences) — works for any model. + # ---------------------------------------------------------------------- + + def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: + """ + Isotropic volume TV via finite differences. Same form as the autograd + version (L1 of gradient L2-norm) but avoids double-backward, so it + works for KPlanesTILTED, CPTilted, and anything else. + """ + num_tv_samples = min(10_000, coords.shape[0]) + tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] + tv_coords = coords[tv_indices] # (N, 3) + + if hasattr(self.model, "resolution"): + h = 2.0 / min(self.model.resolution) + else: + h = 1e-2 + + pred = self.model(tv_coords) + if isinstance(pred, tuple): + pred = pred[0] + if pred.dim() == 1: + pred = pred.unsqueeze(-1) # (N, 1) + + grads = [] + for axis in range(3): + offset = torch.zeros(3, device=tv_coords.device) + offset[axis] = h + shifted_pred = self.model(tv_coords + offset) + if isinstance(shifted_pred, tuple): + shifted_pred = shifted_pred[0] + if shifted_pred.dim() == 1: + shifted_pred = shifted_pred.unsqueeze(-1) + grads.append((shifted_pred - pred) / h) # (N, 1) + + grad_stack = torch.stack(grads, dim=-1) # (N, C, 3) + grad_norm = torch.norm(grad_stack, dim=-1) # (N, C) + + return self.constraints.tv_vol * grad_norm.mean() def apply_hard_constraints(self, pred: torch.Tensor) -> torch.Tensor: """ diff --git a/src/quantem/tomography/tomography.py b/src/quantem/tomography/tomography.py index fc715362..a96136df 100644 --- a/src/quantem/tomography/tomography.py +++ b/src/quantem/tomography/tomography.py @@ -10,6 +10,7 @@ from quantem.core.io.serialize import load as autoserialize_load from quantem.core.ml.loss_functions import get_loss_module +from quantem.core.ml.models.kplanes import CPTilted from quantem.core.utils.filter import gaussian_filter_2d_stack, gaussian_kernel_1d from quantem.core.utils.tomography_utils import torch_phase_cross_correlation from quantem.tomography.dataset_models import ( @@ -233,6 +234,25 @@ def reconstruct( total_loss += batch_loss.detach() consistency_loss += batch_consistency_loss.detach() + if isinstance(self.obj_model.model, CPTilted): + if a0 == 0: + prev_R = self.obj_model.model.so3.as_matrix().detach().clone() + elif (a0 + 1) % 20 == 0: + R_now = self.obj_model.model.so3.as_matrix().detach() + # Cumulative angular change per rotation over the last 20 iters. + # trace(R_prev^T R_now) = 1 + 2*cos(theta), so theta = acos((trace - 1) / 2). + rel_trace = torch.einsum('tij,tij->t', prev_R, R_now) + angle = torch.acos(((rel_trace - 1) / 2).clamp(-1, 1)) # (T,) radians + angle_deg = torch.rad2deg(angle) + per_tau_str = ", ".join(f"{a:.2f}°" for a in angle_deg.tolist()) + print( + f"iter {a0}: 20-iter τ change " + f"max={angle_deg.max().item():.2f}°, " + f"mean={angle_deg.mean().item():.2f}°, " + f"per-τ=[{per_tau_str}]" + ) + prev_R = R_now.clone() + if self.world_size > 1: dist.all_reduce(total_loss, dist.ReduceOp.AVG) dist.all_reduce(consistency_loss, dist.ReduceOp.AVG) From 25798477718ea888b2117410cab069c518fbd663 Mon Sep 17 00:00:00 2001 From: Cedric Lim Date: Sat, 18 Apr 2026 22:09:07 -0700 Subject: [PATCH 017/140] DDP Fixes for PPLR stuff --- src/quantem/core/ml/models/kplanes.py | 19 +++-------- src/quantem/tomography/object_models.py | 42 ++++++++++++++++--------- 2 files changed, 32 insertions(+), 29 deletions(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index b54fe1ee..d6cc9540 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -6,7 +6,7 @@ import math from typing import Callable, Optional, Sequence -import tinycudann as tcnn +# import tinycudann as tcnn import torch import torch.nn.functional as F from torch import nn @@ -217,18 +217,7 @@ def __init__( nn.init.zeros_(out.bias) layers.append(out) self.sigma_net = nn.Sequential(*layers) - else: - self.sigma_net = tcnn.Network( - n_input_dims=self.feature_dim, - n_output_dims=1, - network_config={ - "otype": "CutlassMLP", - "activation": "None", - "output_activation": "None", - "n_neurons": 128, - "n_hidden_layers": 0, - }, - ) + def get_densities(self, coords: torch.Tensor): """Computes and returns densities""" @@ -370,10 +359,12 @@ def __init__(self, T: int, init: str = "random"): def as_matrix(self) -> torch.Tensor: """Projects each M to SO(3) via SVD. Returns (T, 3, 3).""" + + U, _, Vh = torch.linalg.svd(self.M) # U: (T,3,3), Vh: (T,3,3) # Fix reflections: det(U Vh) must be +1 d = torch.det(U @ Vh) # (T,) - diag = torch.ones(self.M.shape[0], 3, device=self.M.device) + diag = torch.ones(self.M.shape[0], 3, device=self.M.device, dtype=self.M.dtype) diag[:, 2] = d # multiply last singular vector by sign return U @ (diag.unsqueeze(-1) * Vh) # (T, 3, 3) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 964e0c53..19f26c05 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -20,6 +20,11 @@ from quantem.core.utils.rng import RNGMixin from quantem.tomography.dataset_models import TomographyINRPretrainDataset +def _unwrap(model): + """Unwrap DDP/FSDP/any wrapper that exposes `.module`.""" + while hasattr(model, "module") and isinstance(model.module, torch.nn.Module): + model = model.module + return model class ObjConstraintParams: """ @@ -538,15 +543,16 @@ def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: `get_volume_tv_loss(coords)` directly. """ tv_loss = torch.tensor(0.0, device=pred.device) - if isinstance(self.model, (KPlanes, KPlanesTILTED)): + inner = _unwrap(self.model) + if isinstance(inner, (KPlanes, KPlanesTILTED)): tv_loss += self._get_plane_tv_loss() # SIREN and other INRs support double-backward → use exact autograd. # Everything else falls through to finite-difference volume TV. - if not isinstance(self.model, PPLR): # adjust to your actual INR class + if not isinstance(inner, PPLR): # adjust to your actual INR class tv_loss += self._get_volume_tv_loss_autograd(coords) - if isinstance(self.model, (KPlanes, KPlanesTILTED)): + if isinstance(inner, (KPlanes, KPlanesTILTED)): tv_loss += self.get_volume_tv_loss(coords) return tv_loss @@ -556,17 +562,18 @@ def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: # ---------------------------------------------------------------------- def _get_plane_tv_loss(self) -> torch.Tensor: - is_tilted = isinstance(self.model, KPlanesTILTED) + inner = _unwrap(self.model) + is_tilted = isinstance(inner, KPlanesTILTED) per_level = [] - - for p in self.model.grids: + + for p in inner.grids: # p: (3*T, C, H, W) for TILTED, (3, C, H, W) for KPlanes dh = (p[:, :, 1:, :] - p[:, :, :-1, :]).pow(2).mean(dim=(1, 2, 3)) dw = (p[:, :, :, 1:] - p[:, :, :, :-1]).pow(2).mean(dim=(1, 2, 3)) per_plane = dh + dw # (3*T,) or (3,) if is_tilted: - T = self.model.T + T = inner.T per_rotation = per_plane.view(T, 3).sum(dim=1) # sum 3 planes per rotation level_tv = per_rotation.mean() # avg across rotations else: @@ -621,12 +628,13 @@ def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] tv_coords = coords[tv_indices] # (N, 3) - if hasattr(self.model, "resolution"): - h = 2.0 / min(self.model.resolution) + inner = _unwrap(self.model) + if hasattr(inner, "resolution"): + h = 2.0 / min(inner.resolution) else: h = 1e-2 - pred = self.model(tv_coords) + pred = inner(tv_coords) if isinstance(pred, tuple): pred = pred[0] if pred.dim() == 1: @@ -636,7 +644,7 @@ def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: for axis in range(3): offset = torch.zeros(3, device=tv_coords.device) offset[axis] = h - shifted_pred = self.model(tv_coords + offset) + shifted_pred = inner(tv_coords + offset) if isinstance(shifted_pred, tuple): shifted_pred = shifted_pred[0] if shifted_pred.dim() == 1: @@ -696,14 +704,16 @@ def optimizer_params(self, params: OptimizerType | dict[str, OptimizerType] | di if isinstance(params, OptimizerType): self._optimizer_params = params return - if isinstance(self.model, PPLR): + + inner = _unwrap(self.model) + if isinstance(inner, PPLR): if not isinstance(params, dict): raise TypeError(f"optimizer parameters must be a dict for PPLR, got {type(params)}") object_params = params - if set(object_params.keys()) != set(self.model.param_keys): - raise ValueError(f"optimizer parameters keys must match PPLR param_keys, got {object_params.keys()} != {self.model.param_keys}") + if set(object_params.keys()) != set(inner.param_keys): + raise ValueError(f"optimizer parameters keys must match PPLR param_keys, got {object_params.keys()} != {inner.param_keys}") params = {} for key, value in object_params.items(): @@ -725,7 +735,9 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: Currently supports single LR for all parameters, TODO allow for per parameter LRs by updating get_optimization_parameters to return a list of parameters and their LRs. """ - if not isinstance(self.model, PPLR): + + inner = _unwrap(self.model) + if not isinstance(inner, PPLR): super().set_optimizer(opt_params) return From a59baac0208d48f219e555caaa27264b251fe44f Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Wed, 22 Apr 2026 11:11:04 -0700 Subject: [PATCH 018/140] Changes --- src/quantem/core/ml/models/kplanes.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index d6cc9540..117ea280 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -164,7 +164,7 @@ def __init__( resolution: Sequence[int] = (200, 200, 200), multiscale_res_multipliers: Optional[Sequence[int]] = None, concat_features: bool = True, - density_activation: Callable = lambda x: F.softplus(x - 1), + density_activation: Callable = lambda x: F.softplus(x - 1), # Keep playing around with this and trunc_exp # Hybrid MLP parameters use_hybrid_mlp: bool = False, hybrid_hidden_dim: int = 64, From 251f3fbfd5b287615fc39dcd5a6d9aa254419489 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 23 Apr 2026 11:31:51 -0700 Subject: [PATCH 019/140] Reorganizing tensor decomposition methods. Defined a new TensorDecompositionModel ABC, make sure to have a property for which kind of tensor decomposition method is being used. SO3Params are moved to a different file, thinking of making a kplanes_utils.py. Starting reorganization of object_models.py to have ObjectINR and ObjectTensorDecomp --- src/quantem/core/ml/models/kplanes.py | 214 ++------- src/quantem/core/ml/models/model_base.py | 10 + src/quantem/core/ml/models/so3params.py | 183 ++++++++ src/quantem/tomography/object_models.py | 538 +++++++++++++++++++---- 4 files changed, 689 insertions(+), 256 deletions(-) create mode 100644 src/quantem/core/ml/models/so3params.py diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index 117ea280..1b0a40ab 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -11,7 +11,8 @@ import torch.nn.functional as F from torch import nn -from .model_base import PPLR +from .model_base import PPLR, TensorDecompositionModel +from .so3params import SO3ParamQuat, SO3ParamR9SVD """ K-planes utility functions @@ -153,7 +154,7 @@ def interpolate_ms_features( return torch.cat(per_scale, dim=-1) -class KPlanes(nn.Module, PPLR): +class KPlanes(nn.Module, PPLR, TensorDecompositionModel): def __init__( self, @@ -174,7 +175,7 @@ def __init__( Assume coords are [-1, 1] in each dimension. """ super().__init__() - + self._td_type = "kplanes" self.grid_dimensions = grid_dimensions self.input_coords_dims = input_coords_dims self.M_features = M_features @@ -243,184 +244,10 @@ def get_params(self) -> dict[str, list[torch.nn.Parameter]]: def param_keys(self) -> list[str]: return ["grids", "sigma_net"] + @property + def td_type(self) -> str: + return self._td_type -# --- Tilted KPlanes --- - -# --------------------------------------------------------------------------- -# SO(3) quaternion parameter module -# --------------------------------------------------------------------------- - -# class SO3Param(nn.Module): -# """ -# Stores T unit quaternions as learnable parameters in R^4 and normalises -# them on every call to `as_matrix()`. - -# Quaternion convention: [x, y, z, w] (scalar-last, same as scipy). - -# Initialisation -# -------------- -# "random" – uniform sampling over SO(3) via Shoemake's method. -# "identity" – all rotations start as the identity (good for fine-tuning). -# """ - -# def __init__(self, T: int, init: str = "random"): -# super().__init__() -# if T < 1: -# raise ValueError(f"T must be >= 1, got {T}") -# quats = self._init_quaternions(T, init) # (T, 4) -# self.quats = nn.Parameter(quats) - -# # ------------------------------------------------------------------ -# # Initialisers -# # ------------------------------------------------------------------ - -# @staticmethod -# def _shoemake_sample(T: int) -> torch.Tensor: -# """Uniform SO(3) sampling via Shoemake (1992). Returns (T, 4) [x,y,z,w].""" -# u = torch.rand(T, 3) -# sqrt1_u0 = torch.sqrt(1.0 - u[:, 0]) -# sqrt_u0 = torch.sqrt(u[:, 0]) -# two_pi = 2.0 * math.pi -# x = sqrt1_u0 * torch.sin(two_pi * u[:, 1]) -# y = sqrt1_u0 * torch.cos(two_pi * u[:, 1]) -# z = sqrt_u0 * torch.sin(two_pi * u[:, 2]) -# w = sqrt_u0 * torch.cos(two_pi * u[:, 2]) -# return torch.stack([x, y, z, w], dim=-1) # (T, 4) - -# @staticmethod -# def _identity(T: int) -> torch.Tensor: -# """All-identity rotations: [0,0,0,1] * T.""" -# q = torch.zeros(T, 4) -# q[:, 3] = 1.0 -# return q - -# @classmethod -# def _init_quaternions(cls, T: int, init: str) -> torch.Tensor: -# if init == "random": -# return cls._shoemake_sample(T) -# elif init == "identity": -# return cls._identity(T) -# else: -# raise ValueError(f"Unknown init '{init}'; choose 'random' or 'identity'.") - -# # ------------------------------------------------------------------ -# # Forward helpers -# # ------------------------------------------------------------------ - -# def normalized(self) -> torch.Tensor: -# """Returns (T, 4) unit quaternions.""" -# return F.normalize(self.quats, p=2, dim=-1) - -# def as_matrix(self) -> torch.Tensor: -# """ -# Converts the T stored quaternions to (T, 3, 3) rotation matrices. - -# Uses the standard formula; no trig, just multiplications. -# """ -# q = self.normalized() # (T, 4) [x, y, z, w] -# x, y, z, w = q.unbind(dim=-1) # each (T,) - -# # Precompute products -# xx, yy, zz = x*x, y*y, z*z -# xy, xz, yz = x*y, x*z, y*z -# wx, wy, wz = w*x, w*y, w*z - -# # Row-major: R[i,j] -# R = torch.stack([ -# 1 - 2*(yy + zz), 2*(xy - wz), 2*(xz + wy), -# 2*(xy + wz), 1 - 2*(xx + zz), 2*(yz - wx), -# 2*(xz - wy), 2*(yz + wx), 1 - 2*(xx + yy), -# ], dim=-1).reshape(-1, 3, 3) # (T, 3, 3) - -# return R - -# def extra_repr(self) -> str: -# return f"T={self.quats.shape[0]}" - - -class SO3Param(nn.Module): - """ - SO(3) rotation bank using R9+SVD parameterization. - Each rotation is stored as an unconstrained 3x3 matrix M, - projected to SO(3) via SVD+(M) = U diag(1,1,det(UVt)) Vt. - """ - - def __init__(self, T: int, init: str = "random"): - super().__init__() - if init == "random": - # Initialize near identity with small noise - M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) - M = M + 0.1 * torch.randn(T, 3, 3) - elif init == "identity": - M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) - else: - raise ValueError(f"Unknown init '{init}'") - self.M = nn.Parameter(M) # (T, 3, 3) - - def as_matrix(self) -> torch.Tensor: - """Projects each M to SO(3) via SVD. Returns (T, 3, 3).""" - - - U, _, Vh = torch.linalg.svd(self.M) # U: (T,3,3), Vh: (T,3,3) - # Fix reflections: det(U Vh) must be +1 - d = torch.det(U @ Vh) # (T,) - diag = torch.ones(self.M.shape[0], 3, device=self.M.device, dtype=self.M.dtype) - diag[:, 2] = d # multiply last singular vector by sign - return U @ (diag.unsqueeze(-1) * Vh) # (T, 3, 3) - -def interpolate_ms_features_tilted( - pts: torch.Tensor, # (B, 3) - ms_grids: nn.ParameterList, # each grid: (3*T, C, H, W) - rotation_matrices: torch.Tensor, # (T, 3, 3) -) -> torch.Tensor: - """ - Fully-vectorized multi-scale, multi-rotation K-Planes feature interpolation. - Returns features of shape (B, C * T * num_scales). - """ - T = rotation_matrices.shape[0] - B = pts.shape[0] - - # (T, B, 3) — rotate all points by all rotations at once - rotated = torch.einsum("tij,bj->tbi", rotation_matrices, pts) - - # Build (T, 3, B, 2) coords for planes XY, ZX, YZ in one shot. - # index_select is faster and cleaner than advanced indexing with python lists. - # Plane axis layout: XY=(0,1), ZX=(2,0), YZ=(1,2) - idx = torch.tensor([[0, 1], - [2, 0], - [1, 2]], device=pts.device) # (3, 2) - # rotated: (T, B, 3) -> gather along last dim with idx (3, 2) - # Result: (T, 3, B, 2) - coords = rotated.unsqueeze(1).expand(T, 3, B, 3).gather( - -1, idx.view(1, 3, 1, 2).expand(T, 3, B, 2) - ) - - # Flatten (T, 3) -> 3*T so it matches grid's first dim, and add the H_out=1 axis - coord_tensor = coords.reshape(3 * T, B, 1, 2) # (3T, B, 1, 2) - - per_scale_features = [] - for plane_coef in ms_grids: - # plane_coef: (3T, C, H, W) - C = plane_coef.shape[1] - - sampled = F.grid_sample( - plane_coef, - coord_tensor, - align_corners=True, - mode="bilinear", - padding_mode="border", - ) # (3T, C, B, 1) - - # (3T, C, B) -> (T, 3, C, B) -> Hadamard across the "3" dim -> (T, C, B) - sampled = sampled.squeeze(-1).view(T, 3, C, B).prod(dim=1) - - # (T, C, B) -> (B, T, C) -> (B, T*C) to concatenate rotations along feature dim - per_scale_features.append( - sampled.permute(2, 0, 1).reshape(B, T * C) - ) - - # Concatenate across scales -> (B, T * C * num_scales) - return torch.cat(per_scale_features, dim=-1) # --------------------------------------------------------------------------- # KPlanesTILTED @@ -475,7 +302,10 @@ def __init__( use_hybrid_mlp: bool = False, hybrid_hidden_dim: int = 64, hybrid_num_layers: int = 2, + so3_param_type: str = "r9svd", ): + + self._td_type = "tilted" if input_coords_dims != 3: raise NotImplementedError("KPlanesTILTED is implemented for 3D only.") if T < 1: @@ -636,6 +466,23 @@ def extra_repr(self) -> str: f"num_scales={len(self.multiscale_res_multipliers)}" ) + def set_so3_param_type(self, so3_param_type: str) -> None: + """ + Set the SO3 parameterization type. + + Parameters + ---------- + so3_param_type : str + SO3 parameterization type ("quat" or "r9svd"). + """ + if so3_param_type == "r9svd": + self.so3 = SO3ParamR9SVD(self.T) + elif so3_param_type == "quat": + self.so3 = SO3ParamQuat(self.T) + else: + raise ValueError(f"Invalid SO3 parameterization type: {so3_param_type}") + + @@ -693,7 +540,7 @@ def interpolate_ms_features_cp_tilted( return torch.cat(per_scale_features, dim=-1) -class CPTilted(nn.Module, PPLR): +class CPTilted(nn.Module, PPLR, TensorDecompositionModel): """ CP decomposition with TILTED rotations — the true bottleneck model for phase 1. Rank-1-per-channel feature representation. @@ -713,6 +560,7 @@ def __init__( density_activation: Callable = lambda x: F.softplus(x - 1), ): super().__init__() + self._td_type = "cp_tilted" self.T = T self.C = C self.multiscale_res_multipliers = list(multiscale_res_multipliers or [1]) @@ -757,5 +605,9 @@ def get_params(self): def param_keys(self): return ["grids", "sigma_net", "so3"] + @property + def td_type(self) -> str: + return self._td_type + def extract_tau_state(self) -> torch.Tensor: return self.so3.M.detach().clone() \ No newline at end of file diff --git a/src/quantem/core/ml/models/model_base.py b/src/quantem/core/ml/models/model_base.py index 42bee71c..44bbdef5 100644 --- a/src/quantem/core/ml/models/model_base.py +++ b/src/quantem/core/ml/models/model_base.py @@ -24,4 +24,14 @@ def param_keys(self) -> list[str]: """ This abstract property should return a list of available parameter keys. """ + pass + +class TensorDecompositionModel(ABC): + + @property + @abstractmethod + def td_type(self) -> str: + """ + This abstract property should return the type of tensor decomposition used. + """ pass \ No newline at end of file diff --git a/src/quantem/core/ml/models/so3params.py b/src/quantem/core/ml/models/so3params.py new file mode 100644 index 00000000..29314fb6 --- /dev/null +++ b/src/quantem/core/ml/models/so3params.py @@ -0,0 +1,183 @@ +import math + +import torch +import torch.nn as nn +import torch.nn.functional as F + +# --- Tilted KPlanes --- + +# --------------------------------------------------------------------------- +# SO(3) quaternion parameter module +# --------------------------------------------------------------------------- + +class SO3ParamQuat(nn.Module): + """ + Stores T unit quaternions as learnable parameters in R^4 and normalises + them on every call to `as_matrix()`. + + Quaternion convention: [x, y, z, w] (scalar-last, same as scipy). + + Initialisation + -------------- + "random" – uniform sampling over SO(3) via Shoemake's method. + "identity" – all rotations start as the identity (good for fine-tuning). + """ + + def __init__(self, T: int, init: str = "random"): + super().__init__() + if T < 1: + raise ValueError(f"T must be >= 1, got {T}") + quats = self._init_quaternions(T, init) # (T, 4) + self.quats = nn.Parameter(quats) + + # ------------------------------------------------------------------ + # Initialisers + # ------------------------------------------------------------------ + + @staticmethod + def _shoemake_sample(T: int) -> torch.Tensor: + """Uniform SO(3) sampling via Shoemake (1992). Returns (T, 4) [x,y,z,w].""" + u = torch.rand(T, 3) + sqrt1_u0 = torch.sqrt(1.0 - u[:, 0]) + sqrt_u0 = torch.sqrt(u[:, 0]) + two_pi = 2.0 * math.pi + x = sqrt1_u0 * torch.sin(two_pi * u[:, 1]) + y = sqrt1_u0 * torch.cos(two_pi * u[:, 1]) + z = sqrt_u0 * torch.sin(two_pi * u[:, 2]) + w = sqrt_u0 * torch.cos(two_pi * u[:, 2]) + return torch.stack([x, y, z, w], dim=-1) # (T, 4) + + @staticmethod + def _identity(T: int) -> torch.Tensor: + """All-identity rotations: [0,0,0,1] * T.""" + q = torch.zeros(T, 4) + q[:, 3] = 1.0 + return q + + @classmethod + def _init_quaternions(cls, T: int, init: str) -> torch.Tensor: + if init == "random": + return cls._shoemake_sample(T) + elif init == "identity": + return cls._identity(T) + else: + raise ValueError(f"Unknown init '{init}'; choose 'random' or 'identity'.") + + # ------------------------------------------------------------------ + # Forward helpers + # ------------------------------------------------------------------ + + def normalized(self) -> torch.Tensor: + """Returns (T, 4) unit quaternions.""" + return F.normalize(self.quats, p=2, dim=-1) + + def as_matrix(self) -> torch.Tensor: + """ + Converts the T stored quaternions to (T, 3, 3) rotation matrices. + + Uses the standard formula; no trig, just multiplications. + """ + q = self.normalized() # (T, 4) [x, y, z, w] + x, y, z, w = q.unbind(dim=-1) # each (T,) + + # Precompute products + xx, yy, zz = x*x, y*y, z*z + xy, xz, yz = x*y, x*z, y*z + wx, wy, wz = w*x, w*y, w*z + + # Row-major: R[i,j] + R = torch.stack([ + 1 - 2*(yy + zz), 2*(xy - wz), 2*(xz + wy), + 2*(xy + wz), 1 - 2*(xx + zz), 2*(yz - wx), + 2*(xz - wy), 2*(yz + wx), 1 - 2*(xx + yy), + ], dim=-1).reshape(-1, 3, 3) # (T, 3, 3) + + return R + + def extra_repr(self) -> str: + return f"T={self.quats.shape[0]}" + + +class SO3ParamR9SVD(nn.Module): + """ + SO(3) rotation bank using R9+SVD parameterization. + Each rotation is stored as an unconstrained 3x3 matrix M, + projected to SO(3) via SVD+(M) = U diag(1,1,det(UVt)) Vt. + """ + + def __init__(self, T: int, init: str = "random"): + super().__init__() + if init == "random": + # Initialize near identity with small noise + M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) + M = M + 0.1 * torch.randn(T, 3, 3) + elif init == "identity": + M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) + else: + raise ValueError(f"Unknown init '{init}'") + self.M = nn.Parameter(M) # (T, 3, 3) + + def as_matrix(self) -> torch.Tensor: + """Projects each M to SO(3) via SVD. Returns (T, 3, 3).""" + + + U, _, Vh = torch.linalg.svd(self.M) # U: (T,3,3), Vh: (T,3,3) + # Fix reflections: det(U Vh) must be +1 + d = torch.det(U @ Vh) # (T,) + diag = torch.ones(self.M.shape[0], 3, device=self.M.device, dtype=self.M.dtype) + diag[:, 2] = d # multiply last singular vector by sign + return U @ (diag.unsqueeze(-1) * Vh) # (T, 3, 3) + +def interpolate_ms_features_tilted( + pts: torch.Tensor, # (B, 3) + ms_grids: nn.ParameterList, # each grid: (3*T, C, H, W) + rotation_matrices: torch.Tensor, # (T, 3, 3) +) -> torch.Tensor: + """ + Fully-vectorized multi-scale, multi-rotation K-Planes feature interpolation. + Returns features of shape (B, C * T * num_scales). + """ + T = rotation_matrices.shape[0] + B = pts.shape[0] + + # (T, B, 3) — rotate all points by all rotations at once + rotated = torch.einsum("tij,bj->tbi", rotation_matrices, pts) + + # Build (T, 3, B, 2) coords for planes XY, ZX, YZ in one shot. + # index_select is faster and cleaner than advanced indexing with python lists. + # Plane axis layout: XY=(0,1), ZX=(2,0), YZ=(1,2) + idx = torch.tensor([[0, 1], + [2, 0], + [1, 2]], device=pts.device) # (3, 2) + # rotated: (T, B, 3) -> gather along last dim with idx (3, 2) + # Result: (T, 3, B, 2) + coords = rotated.unsqueeze(1).expand(T, 3, B, 3).gather( + -1, idx.view(1, 3, 1, 2).expand(T, 3, B, 2) + ) + + # Flatten (T, 3) -> 3*T so it matches grid's first dim, and add the H_out=1 axis + coord_tensor = coords.reshape(3 * T, B, 1, 2) # (3T, B, 1, 2) + + per_scale_features = [] + for plane_coef in ms_grids: + # plane_coef: (3T, C, H, W) + C = plane_coef.shape[1] + + sampled = F.grid_sample( + plane_coef, + coord_tensor, + align_corners=True, + mode="bilinear", + padding_mode="border", + ) # (3T, C, B, 1) + + # (3T, C, B) -> (T, 3, C, B) -> Hadamard across the "3" dim -> (T, C, B) + sampled = sampled.squeeze(-1).view(T, 3, C, B).prod(dim=1) + + # (T, C, B) -> (B, T, C) -> (B, T*C) to concatenate rotations along feature dim + per_scale_features.append( + sampled.permute(2, 0, 1).reshape(B, T * C) + ) + + # Concatenate across scales -> (B, T * C * num_scales) + return torch.cat(per_scale_features, dim=-1) \ No newline at end of file diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 19f26c05..8ef2830d 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -20,12 +20,6 @@ from quantem.core.utils.rng import RNGMixin from quantem.tomography.dataset_models import TomographyINRPretrainDataset -def _unwrap(model): - """Unwrap DDP/FSDP/any wrapper that exposes `.module`.""" - while hasattr(model, "module") and isinstance(model.module, torch.nn.Module): - model = model.module - return model - class ObjConstraintParams: """ Namespace class for object reconstruction constraint dataclasses and parsing utilities. @@ -104,17 +98,45 @@ class ObjINRConstraints(Constraints): positivity: bool = True shrinkage: float = 0.0 tv_vol: float = 0.0 - tv_plane: float = 0.0 sparsity: float = 0.0 _name: str = "obj_inr" soft_constraint_keys = ["tv_vol", "tv_plane", "sparsity"] hard_constraint_keys = ["positivity", "shrinkage"] + @dataclass + class ObjTensorDecompConstraints(Constraints): + """ + Constraints for a tensor decomposition object representation. + + Attributes + ---------- + positivity : bool + If ``True``, enforces non-negative values in the reconstruction. + shrinkage : float + Shrinkage regularization strength; pushes values toward zero. + tv_vol : float + Total variation regularization weight for the 3-D volume. + soft_constraint_keys : list[str] + Constraint fields penalized softly during optimization. + hard_constraint_keys : list[str] + Constraint fields enforced strictly during optimization. + """ + + positivity: bool = True + shrinkage: float = 0.0 + tv_vol: float = 0.0 + tv_plane: float = 0.0 + sparsity:float = 0.0 + _name: str = "obj_tensor_decomp" + + soft_constraint_keys = ["tv_vol", "tv_plane", "sparsity"] + hard_constraint_keys = ["positivity", "shrinkage"] + @classmethod def parse_dict( cls, d: dict - ) -> "ObjConstraintParams.ObjPixelatedConstraints | ObjConstraintParams.ObjINRConstraints": + ) -> "ObjConstraintParams.ObjPixelatedConstraints | ObjConstraintParams.ObjINRConstraints | ObjConstraintParams.ObjTensorDecompConstraints": """ Instantiate an object constraint dataclass from a configuration dictionary. @@ -162,12 +184,16 @@ def parse_dict( return ObjConstraintParams.ObjPixelatedConstraints(**d) elif name == "obj_inr": return ObjConstraintParams.ObjINRConstraints(**d) + elif name == "obj_tensor_decomp": + return ObjConstraintParams.ObjTensorDecompConstraints(**d) else: raise ValueError(f"Unknown object constraint type: {name.lower()}") ObjConstraintsType = ( - ObjConstraintParams.ObjPixelatedConstraints | ObjConstraintParams.ObjINRConstraints + ObjConstraintParams.ObjPixelatedConstraints + | ObjConstraintParams.ObjINRConstraints + | ObjConstraintParams.ObjTensorDecompConstraints ) @@ -285,6 +311,7 @@ def get_tv_loss(self, **kwargs) -> torch.Tensor: class ObjectPixelated(ObjectConstraints): + """ Object model for pixelated objects. @@ -424,7 +451,6 @@ def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleM self.reconnect_optimizer_to_parameters() return self - class ObjectINR(ObjectConstraints, DDPMixin): DEFAULT_CONSTRAINTS = ObjConstraintParams.ObjINRConstraints() @@ -488,6 +514,427 @@ def model(self) -> nn.Module | nn.parallel.DistributedDataParallel: # """ # raise RuntimeError("\n\n\nsetting model, this shouldn't be reachable???\n\n\n") + @property + def obj(self) -> torch.Tensor: + return self._obj + + @obj.setter + def obj(self, obj: torch.Tensor): + self._obj = obj + + @property + def obj_view(self) -> np.ndarray: + """ + Returns the object as a view of the x, y, z axes. + + Matches the axes of conventionally reconstructed objects, this is the object that will be saved. + """ + self.create_volume() + return self._obj.cpu().numpy().transpose(0, 1, 3, 2) + + def apply_soft_constraints( + self, + coords: torch.Tensor, + pred: torch.Tensor, + ) -> torch.Tensor: + soft_loss = torch.tensor(0.0, device=pred.device) + if self.constraints.tv_vol > 0: + num_tv_samples = min(10_000, coords.shape[0]) + tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] + + tv_coords = coords[tv_indices].detach().requires_grad_(True) + tv_densities_recomputed = self.model(tv_coords) + if isinstance(tv_densities_recomputed, tuple): + tv_densities_recomputed = tv_densities_recomputed[0] + + # Ensure shape is [num_samples, num_channels] + if tv_densities_recomputed.dim() == 1: + tv_densities_recomputed = tv_densities_recomputed.unsqueeze(-1) + + # Compute gradients for each channel + grad_outputs = torch.autograd.grad( + outputs=tv_densities_recomputed, + inputs=tv_coords, + grad_outputs=torch.ones_like(tv_densities_recomputed), + create_graph=True, + )[0] # Shape: [num_samples, coord_dim] + + # Compute TV loss - gradient magnitude per sample + grad_norm = torch.norm(grad_outputs, dim=1) # Shape: [num_samples] + soft_loss += self.constraints.tv_vol * grad_norm.mean() + + if ( + isinstance(self.constraints, ObjConstraintParams.ObjINRConstraints) + and self.constraints.sparsity > 0 + ): # NOTE: For the linter, I must make this :) + sparsity_loss = self.constraints.sparsity * torch.norm(pred, p=1) + soft_loss += sparsity_loss + + return soft_loss + + def apply_hard_constraints(self, pred: torch.Tensor) -> torch.Tensor: + """ + Apply hard constraints to the predicted values of the INR model. + """ + + if self.constraints.positivity: + pred = torch.clamp(pred, min=0.0, max=None) + if self.constraints.shrinkage: + pred = torch.max(pred - self.constraints.shrinkage, torch.zeros_like(pred)) + + return pred + + # --- Optimization Parameters --- + @property + def params(self) -> Generator[torch.nn.Parameter, None, None]: + return self.model.parameters() # type: ignore[attr-defined] + + def get_optimization_parameters(self) -> list[nn.Parameter]: + return list(self.params) + + # Pretraining + @property + def pretrained_weights(self) -> dict[str, torch.Tensor]: + """get the pretrained weights of the INR model""" + return self._pretrained_weights + + def _set_pretrained_weights(self, model: "torch.nn.Module"): + """set the pretrained weights of the INR model""" + if not isinstance(model, torch.nn.Module): + raise TypeError(f"Pretrained model must be a torch.nn.Module, got {type(model)}") + self._pretrained_weights = deepcopy(model.state_dict()) + + @property + def pretrain_target(self) -> TomographyINRPretrainDataset: + """get the pretrain target""" + return self._pretrain_target + + @pretrain_target.setter + def pretrain_target(self, target: TomographyINRPretrainDataset): + """set the pretrain target""" + self._pretrain_target = target + + @property + def dtype(self) -> torch.dtype: + """ + Returns the dtype of the object. + """ + # TODO: This is a temporary solution to get the dtype of the object. + return torch.float32 + + @property + def shape(self) -> tuple[int, int, int]: + return self._shape + + @shape.setter + def shape(self, shape: tuple[int, int, int]): + self._shape = shape + + # --- Helper Functions --- + def rebuild_model(self): + self._model = self.distribute_model(self._model) + + # Reset method that goes back to the pretrained weights. + def reset(self): + """reset the model to the pretrained weights""" + self.model.load_state_dict(self._pretrained_weights.copy()) + self._model = self.distribute_model( + self.model + ) # Maybe add a check to see if distributed or not, but not very computationally expensive to do this. + + # --- Forward Method --- + + def forward(self, coords: torch.Tensor) -> torch.Tensor: + """forward pass for the INR model""" + all_densities = self.model(coords) + + if all_densities.dim() > 1: + all_densities = all_densities.squeeze(-1) + valid_mask = ( + (coords[:, 0] >= -1) & (coords[:, 0] <= 1) & (coords[:, 1] >= -1) & (coords[:, 1] <= 1) + ).float() + + if all_densities.dim() > 1: + valid_mask = valid_mask.unsqueeze(-1) + # Multi-dimensional mask + all_densities = all_densities * valid_mask + + all_densities = self.apply_hard_constraints(all_densities) + + return all_densities + + # Pretrain Loop + + def pretrain( + self, + pretrain_dataset: TomographyINRPretrainDataset, + batch_size: int, + reset: bool = False, + num_iters: int = 10, + num_workers: int = 0, + optimizer_params: dict | None = None, + scheduler_params: dict | None = None, + loss_fn: Callable | str = "l1", + verbose: bool = True, + ): + """ + Pretrain the INR model to fit target volume. + """ + + if ( + pretrain_dataset is not None + ): # Need to make a check if there's already a pretrain dataset to not go through with the setup again. + self.pretrain_dataset = pretrain_dataset + ( + self.pretraining_dataloader, + self.pretraining_sampler, + self.pretraining_val_dataloader, + self.pretraining_val_sampler, + ) = self.setup_dataloader(pretrain_dataset, batch_size, num_workers=num_workers) + + if optimizer_params is not None: + self.set_optimizer(optimizer_params) + if scheduler_params is not None: + self.set_scheduler(scheduler_params, num_iters) + + if reset: + self.reset() + + loss_fn = get_loss_module(loss_fn, self.dtype) + + self._pretrain( + num_iters=num_iters, + loss_fn=loss_fn, + verbose=verbose, + ) + + def _pretrain( + self, + num_iters: int, + loss_fn: Callable, + verbose: bool, + ): + if self.optimizer is None: + raise RuntimeError("Optimizer not set. Call set_optimizer() first.") + if self.scheduler is None: + raise RuntimeError("Scheduler not set. Call set_scheduler() first.") + + self.model.train() + optimizer = self.optimizer + scheduler = self.scheduler + + pbar = tqdm(range(num_iters), desc="Pretraining", disable=not verbose) + for a0 in pbar: + epoch_loss = 0 + for batch_idx, batch in enumerate[Any](self.pretraining_dataloader): + coords = batch["coords"].to(self.device, non_blocking=True) + target = batch["target"].to(self.device, non_blocking=True) + + with torch.autocast( + device_type=self.device.type, dtype=torch.bfloat16, enabled=True + ): + outputs = self.forward(coords) + loss = loss_fn(outputs, target) + + loss.backward() + epoch_loss += loss.item() + + # Clip gradients + torch.nn.utils.clip_grad_norm_(self.model.parameters(), max_norm=1.0) + + optimizer.step() + optimizer.zero_grad() + + if scheduler is not None: + if isinstance(scheduler, torch.optim.lr_scheduler.ReduceLROnPlateau): + scheduler.step(epoch_loss) + else: + scheduler.step() + + self._pretrain_losses.append(epoch_loss / len(self.pretraining_dataloader)) + print( + f"Epoch {a0 + 1}/{num_iters}, Pretrain Loss: {epoch_loss / len(self.pretraining_dataloader):.4f}" + ) + self._pretrain_lrs.append(optimizer.param_groups[0]["lr"]) + + def create_volume(self, return_vol: bool = False): + N = max(self._shape) + with torch.no_grad(): + coords_1d = torch.linspace(-1, 1, N) + x, y, z = torch.meshgrid(coords_1d, coords_1d, coords_1d, indexing="ij") + inputs = torch.stack([x, y, z], dim=-1).reshape(-1, 3) + model = self.model.module if isinstance(self.model, nn.DataParallel) else self.model + + inference_batch_size = 5 * N * N + total_samples = N**3 + samples_per_gpu = total_samples // self.world_size + remainder = total_samples % self.world_size + + if self.global_rank < remainder: + start_idx = self.global_rank * (samples_per_gpu + 1) + end_idx = start_idx + samples_per_gpu + 1 + else: + start_idx = self.global_rank * samples_per_gpu + remainder + end_idx = start_idx + samples_per_gpu + + inputs_subset = inputs[start_idx:end_idx] + num_samples = inputs_subset.shape[0] + + outputs_list = [] + for batch_start in range(0, num_samples, inference_batch_size): + batch_end = min(batch_start + inference_batch_size, num_samples) + batch_coords = inputs_subset[batch_start:batch_end].to( + self.device, non_blocking=True + ) + + batch_outputs = model(batch_coords) # (B, C) or (B,) etc. + + if isinstance(batch_outputs, tuple): + batch_outputs = batch_outputs[0] + batch_outputs = self.apply_hard_constraints(batch_outputs) + + # Ensure shape is (B, C) + if batch_outputs.dim() == 1: + batch_outputs = batch_outputs.unsqueeze(-1) # (B, 1) + + outputs_list.append(batch_outputs.cpu()) + + outputs = torch.cat(outputs_list, dim=0) # (local_B, C) + C = outputs.shape[-1] # e.g. 5 + + if self.world_size > 1: + # gather variable-sized first dimension (local_B) while keeping channels + local_B = outputs.shape[0] + output_size = torch.tensor(local_B, device=self.device, dtype=torch.long) + all_sizes = [ + torch.zeros(1, device=self.device, dtype=torch.long) + for _ in range(self.world_size) + ] + dist.all_gather(all_sizes, output_size) + max_size = max(size.item() for size in all_sizes) + + outputs_dev = outputs.to(self.device) # (local_B, C) + if local_B < max_size: + pad = torch.zeros( + (max_size - local_B, C), # type: ignore + device=self.device, + dtype=outputs_dev.dtype, + ) + outputs_padded = torch.cat([outputs_dev, pad], dim=0) # (max_size, C) + else: + outputs_padded = outputs_dev + + gathered_outputs = [ + torch.empty((max_size, C), device=self.device, dtype=outputs_dev.dtype) # type: ignore + for _ in range(self.world_size) + ] + dist.all_gather(gathered_outputs, outputs_padded.contiguous()) + + trimmed_outputs = [] + for rank, size in enumerate(all_sizes): + trimmed_outputs.append(gathered_outputs[rank][: size.item(), :]) + + pred_full = torch.cat(trimmed_outputs, dim=0).reshape(C, N, N, N).float() + else: + pred_full = outputs.reshape(C, N, N, N).float() + + if return_vol: + return pred_full.detach().cpu() + + self._obj = pred_full.detach().cpu() + + def get_tv_loss( # pyright: ignore[reportIncompatibleMethodOverride] + self, + coords: torch.Tensor, + ) -> torch.Tensor: + tv_loss = torch.tensor(0.0, device=coords.device) + + num_tv_samples = min(10000, coords.shape[0]) + tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] + + tv_coords = coords[tv_indices].detach().requires_grad_(True) + + tv_densities_recomputed = self.forward(tv_coords) + + if tv_densities_recomputed.dim() > 1: + tv_densities_recomputed = tv_densities_recomputed.squeeze(-1) + + grad_outputs = torch.autograd.grad( + outputs=tv_densities_recomputed, + inputs=tv_coords, + grad_outputs=torch.ones_like(tv_densities_recomputed), + create_graph=True, + )[0] + + grad_norm = torch.norm(grad_outputs, dim=1) + + tv_loss += self.constraints.tv_vol * grad_norm.mean() + return tv_loss + + def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleMethodOverride] -> better to do this device change + if isinstance(device, str): + device = torch.device(device) + self._device = device + if self.world_size == 1: + self._model = self._model.to(device) + elif not isinstance(self._model, torch.nn.parallel.DistributedDataParallel): + self.distribute_model(self._model) + self.reconnect_optimizer_to_parameters() + + +class ObjectTensorDecomp(ObjectConstraints, DDPMixin): + DEFAULT_CONSTRAINTS = ObjConstraintParams.ObjTensorDecompConstraints() + + def __init__( + self, + shape: tuple[int, int, int], + device: str = "cpu", + rng: np.random.Generator | int | None = None, + model: nn.Module | None = None, + _token: object | None = None, + ): + super().__init__( + shape=shape, + device=device, + rng=rng, + _token=self._token, + ) + self._pretrain_losses = [] + self._pretrain_lrs = [] + self.constraints: ObjConstraintsType = self.DEFAULT_CONSTRAINTS.copy() + # Register the network submodule (important: real nn.Module attribute) + if model is not None: + self.setup_distributed(device=device) + self._model = self.distribute_model(model) + + @classmethod + def from_model( + cls, + model: nn.Module, + shape: tuple[int, int, int], + device: str = "cpu", + rng: np.random.Generator | int | None = None, + ): + obj_model = cls( + shape=shape, + device=device, + rng=rng, + model=model, # ✅ build/register in __init__ + ) + + obj_model.setup_distributed(device=device) + obj_model.to(device) + return obj_model + + # --- Properties --- + + @property + def model(self) -> nn.Module | nn.parallel.DistributedDataParallel: + """ + Returns the INR model. + """ + return self._model + @property def obj(self) -> torch.Tensor: return self._obj @@ -527,53 +974,29 @@ def apply_soft_constraints( soft_loss += sparsity_loss return soft_loss + # TV Losses def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: - """ - Dispatch to the appropriate TV loss based on model architecture. - - KPlanes / KPlanesTILTED: per-plane TV (regularizes the stored feature - planes directly). Cheap; regularizes the representation. - - CPTilted: per-line TV (same idea, applied to 1D feature lines). - - SIREN / other INRs: volume TV via autograd (exact gradient). - - Fallback: volume TV via finite differences (works anywhere). - - If you want *volume* smoothness regardless of architecture, call - `get_volume_tv_loss(coords)` directly. - """ tv_loss = torch.tensor(0.0, device=pred.device) - inner = _unwrap(self.model) - if isinstance(inner, (KPlanes, KPlanesTILTED)): - tv_loss += self._get_plane_tv_loss() - - # SIREN and other INRs support double-backward → use exact autograd. - # Everything else falls through to finite-difference volume TV. - if not isinstance(inner, PPLR): # adjust to your actual INR class - tv_loss += self._get_volume_tv_loss_autograd(coords) - - if isinstance(inner, (KPlanes, KPlanesTILTED)): - tv_loss += self.get_volume_tv_loss(coords) + tv_loss += self._get_plane_tv_loss() + tv_loss += self.get_volume_tv_loss(coords) return tv_loss - # ---------------------------------------------------------------------- - # Plane TV (K-Planes family) — regularizes the stored feature planes. - # ---------------------------------------------------------------------- - def _get_plane_tv_loss(self) -> torch.Tensor: - inner = _unwrap(self.model) - is_tilted = isinstance(inner, KPlanesTILTED) + is_tilted = isinstance(self.model, KPlanesTILTED) per_level = [] - for p in inner.grids: + for p in self.model.grids: # p: (3*T, C, H, W) for TILTED, (3, C, H, W) for KPlanes dh = (p[:, :, 1:, :] - p[:, :, :-1, :]).pow(2).mean(dim=(1, 2, 3)) dw = (p[:, :, :, 1:] - p[:, :, :, :-1]).pow(2).mean(dim=(1, 2, 3)) per_plane = dh + dw # (3*T,) or (3,) if is_tilted: - T = inner.T + T = self.model.T per_rotation = per_plane.view(T, 3).sum(dim=1) # sum 3 planes per rotation level_tv = per_rotation.mean() # avg across rotations else: @@ -584,40 +1007,6 @@ def _get_plane_tv_loss(self) -> torch.Tensor: return self.constraints.tv_plane * torch.stack(per_level).sum() - # ---------------------------------------------------------------------- - # Volume TV (autograd) — exact gradient, needs double-backward support. - # ---------------------------------------------------------------------- - - def _get_volume_tv_loss_autograd(self, coords: torch.Tensor) -> torch.Tensor: - """ - Isotropic volume TV using autograd. Exact gradient, but requires the - model to support double-backward (SIREN yes, grid_sample-based models no). - """ - num_tv_samples = min(10_000, coords.shape[0]) - tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] - - tv_coords = coords[tv_indices].detach().requires_grad_(True) - pred = self.model(tv_coords) - if isinstance(pred, tuple): - pred = pred[0] - if pred.dim() == 1: - pred = pred.unsqueeze(-1) - - grad_outputs = torch.autograd.grad( - outputs=pred, - inputs=tv_coords, - grad_outputs=torch.ones_like(pred), - create_graph=True, - )[0] # (N, 3) - - grad_norm = torch.norm(grad_outputs, dim=1) # (N,) - return self.constraints.tv_vol * grad_norm.mean() - - - # ---------------------------------------------------------------------- - # Volume TV (finite differences) — works for any model. - # ---------------------------------------------------------------------- - def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: """ Isotropic volume TV via finite differences. Same form as the autograd @@ -1073,5 +1462,4 @@ def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleM self.distribute_model(self._model) self.reconnect_optimizer_to_parameters() - ObjectModelType = ObjectPixelated | ObjectINR From e33fec1ebe0119565979ba9198f566dbab1a3887 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 23 Apr 2026 11:54:52 -0700 Subject: [PATCH 020/140] Removed some the _unwrap dependencies. Added ObjectTensorDecomp on top-level Tomography --- src/quantem/core/ml/models/kplanes.py | 66 ++++++++++++++++++++--- src/quantem/core/ml/models/so3params.py | 53 ------------------ src/quantem/tomography/object_models.py | 19 +++---- src/quantem/tomography/tomography.py | 5 +- src/quantem/tomography/tomography_base.py | 3 +- 5 files changed, 71 insertions(+), 75 deletions(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index 1b0a40ab..58d6fc81 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -253,6 +253,60 @@ def td_type(self) -> str: # KPlanesTILTED # --------------------------------------------------------------------------- +def interpolate_ms_features_tilted( + pts: torch.Tensor, # (B, 3) + ms_grids: nn.ParameterList, # each grid: (3*T, C, H, W) + rotation_matrices: torch.Tensor, # (T, 3, 3) +) -> torch.Tensor: + """ + Fully-vectorized multi-scale, multi-rotation K-Planes feature interpolation. + Returns features of shape (B, C * T * num_scales). + """ + T = rotation_matrices.shape[0] + B = pts.shape[0] + + # (T, B, 3) — rotate all points by all rotations at once + rotated = torch.einsum("tij,bj->tbi", rotation_matrices, pts) + + # Build (T, 3, B, 2) coords for planes XY, ZX, YZ in one shot. + # index_select is faster and cleaner than advanced indexing with python lists. + # Plane axis layout: XY=(0,1), ZX=(2,0), YZ=(1,2) + idx = torch.tensor([[0, 1], + [2, 0], + [1, 2]], device=pts.device) # (3, 2) + # rotated: (T, B, 3) -> gather along last dim with idx (3, 2) + # Result: (T, 3, B, 2) + coords = rotated.unsqueeze(1).expand(T, 3, B, 3).gather( + -1, idx.view(1, 3, 1, 2).expand(T, 3, B, 2) + ) + + # Flatten (T, 3) -> 3*T so it matches grid's first dim, and add the H_out=1 axis + coord_tensor = coords.reshape(3 * T, B, 1, 2) # (3T, B, 1, 2) + + per_scale_features = [] + for plane_coef in ms_grids: + # plane_coef: (3T, C, H, W) + C = plane_coef.shape[1] + + sampled = F.grid_sample( + plane_coef, + coord_tensor, + align_corners=True, + mode="bilinear", + padding_mode="border", + ) # (3T, C, B, 1) + + # (3T, C, B) -> (T, 3, C, B) -> Hadamard across the "3" dim -> (T, C, B) + sampled = sampled.squeeze(-1).view(T, 3, C, B).prod(dim=1) + + # (T, C, B) -> (B, T, C) -> (B, T*C) to concatenate rotations along feature dim + per_scale_features.append( + sampled.permute(2, 0, 1).reshape(B, T * C) + ) + + # Concatenate across scales -> (B, T * C * num_scales) + return torch.cat(per_scale_features, dim=-1) + class KPlanesTILTED(KPlanes): """ K-Planes with T learned SO(3) rotations (TILTED). @@ -352,7 +406,7 @@ def __init__( self._build_sigma_net(use_hybrid_mlp, hybrid_hidden_dim, hybrid_num_layers) # ---- Learnable rotations ---- - self.so3 = SO3Param(T, init=tau_init) + self.set_so3_param_type(so3_param_type, init=tau_init) # ------------------------------------------------------------------ # Internal helpers @@ -466,7 +520,7 @@ def extra_repr(self) -> str: f"num_scales={len(self.multiscale_res_multipliers)}" ) - def set_so3_param_type(self, so3_param_type: str) -> None: + def set_so3_param_type(self, so3_param_type: str, init: str = "rand") -> None: """ Set the SO3 parameterization type. @@ -476,17 +530,13 @@ def set_so3_param_type(self, so3_param_type: str) -> None: SO3 parameterization type ("quat" or "r9svd"). """ if so3_param_type == "r9svd": - self.so3 = SO3ParamR9SVD(self.T) + self.so3 = SO3ParamR9SVD(self.T, init=init) elif so3_param_type == "quat": - self.so3 = SO3ParamQuat(self.T) + self.so3 = SO3ParamQuat(self.T, init=init) else: raise ValueError(f"Invalid SO3 parameterization type: {so3_param_type}") - - - - # CP Decomp for Warmup SO3 rotations def interpolate_ms_features_cp_tilted( diff --git a/src/quantem/core/ml/models/so3params.py b/src/quantem/core/ml/models/so3params.py index 29314fb6..14f60867 100644 --- a/src/quantem/core/ml/models/so3params.py +++ b/src/quantem/core/ml/models/so3params.py @@ -128,56 +128,3 @@ def as_matrix(self) -> torch.Tensor: diag[:, 2] = d # multiply last singular vector by sign return U @ (diag.unsqueeze(-1) * Vh) # (T, 3, 3) -def interpolate_ms_features_tilted( - pts: torch.Tensor, # (B, 3) - ms_grids: nn.ParameterList, # each grid: (3*T, C, H, W) - rotation_matrices: torch.Tensor, # (T, 3, 3) -) -> torch.Tensor: - """ - Fully-vectorized multi-scale, multi-rotation K-Planes feature interpolation. - Returns features of shape (B, C * T * num_scales). - """ - T = rotation_matrices.shape[0] - B = pts.shape[0] - - # (T, B, 3) — rotate all points by all rotations at once - rotated = torch.einsum("tij,bj->tbi", rotation_matrices, pts) - - # Build (T, 3, B, 2) coords for planes XY, ZX, YZ in one shot. - # index_select is faster and cleaner than advanced indexing with python lists. - # Plane axis layout: XY=(0,1), ZX=(2,0), YZ=(1,2) - idx = torch.tensor([[0, 1], - [2, 0], - [1, 2]], device=pts.device) # (3, 2) - # rotated: (T, B, 3) -> gather along last dim with idx (3, 2) - # Result: (T, 3, B, 2) - coords = rotated.unsqueeze(1).expand(T, 3, B, 3).gather( - -1, idx.view(1, 3, 1, 2).expand(T, 3, B, 2) - ) - - # Flatten (T, 3) -> 3*T so it matches grid's first dim, and add the H_out=1 axis - coord_tensor = coords.reshape(3 * T, B, 1, 2) # (3T, B, 1, 2) - - per_scale_features = [] - for plane_coef in ms_grids: - # plane_coef: (3T, C, H, W) - C = plane_coef.shape[1] - - sampled = F.grid_sample( - plane_coef, - coord_tensor, - align_corners=True, - mode="bilinear", - padding_mode="border", - ) # (3T, C, B, 1) - - # (3T, C, B) -> (T, 3, C, B) -> Hadamard across the "3" dim -> (T, C, B) - sampled = sampled.squeeze(-1).view(T, 3, C, B).prod(dim=1) - - # (T, C, B) -> (B, T, C) -> (B, T*C) to concatenate rotations along feature dim - per_scale_features.append( - sampled.permute(2, 0, 1).reshape(B, T * C) - ) - - # Concatenate across scales -> (B, T * C * num_scales) - return torch.cat(per_scale_features, dim=-1) \ No newline at end of file diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 8ef2830d..0eda0bb9 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -1017,13 +1017,12 @@ def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] tv_coords = coords[tv_indices] # (N, 3) - inner = _unwrap(self.model) - if hasattr(inner, "resolution"): - h = 2.0 / min(inner.resolution) + if hasattr(self.model, "resolution"): + h = 2.0 / min(self.model.resolution) else: h = 1e-2 - pred = inner(tv_coords) + pred = self.model(tv_coords) if isinstance(pred, tuple): pred = pred[0] if pred.dim() == 1: @@ -1033,7 +1032,7 @@ def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: for axis in range(3): offset = torch.zeros(3, device=tv_coords.device) offset[axis] = h - shifted_pred = inner(tv_coords + offset) + shifted_pred = self.model(tv_coords + offset) if isinstance(shifted_pred, tuple): shifted_pred = shifted_pred[0] if shifted_pred.dim() == 1: @@ -1094,15 +1093,14 @@ def optimizer_params(self, params: OptimizerType | dict[str, OptimizerType] | di self._optimizer_params = params return - inner = _unwrap(self.model) - if isinstance(inner, PPLR): + if isinstance(self.model, PPLR): if not isinstance(params, dict): raise TypeError(f"optimizer parameters must be a dict for PPLR, got {type(params)}") object_params = params - if set(object_params.keys()) != set(inner.param_keys): - raise ValueError(f"optimizer parameters keys must match PPLR param_keys, got {object_params.keys()} != {inner.param_keys}") + if set(object_params.keys()) != set(self.model.param_keys): + raise ValueError(f"optimizer parameters keys must match PPLR param_keys, got {object_params.keys()} != {self.model.param_keys}") params = {} for key, value in object_params.items(): @@ -1125,8 +1123,7 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: updating get_optimization_parameters to return a list of parameters and their LRs. """ - inner = _unwrap(self.model) - if not isinstance(inner, PPLR): + if not isinstance(self.model, PPLR): super().set_optimizer(opt_params) return diff --git a/src/quantem/tomography/tomography.py b/src/quantem/tomography/tomography.py index a96136df..826ad360 100644 --- a/src/quantem/tomography/tomography.py +++ b/src/quantem/tomography/tomography.py @@ -26,6 +26,7 @@ ObjConstraintsType, ObjectINR, ObjectPixelated, + ObjectTensorDecomp, ) from quantem.tomography.radon.radon import iradon_torch, radon_torch from quantem.tomography.tomography_base import TomographyBase @@ -42,7 +43,7 @@ class Tomography(TomographyOpt, TomographyBase): def from_models( cls, dset: DatasetModelType, - obj_model: ObjectINR, + obj_model: ObjectINR | ObjectTensorDecomp, logger: LoggerTomography | None = None, device: str = "cuda", verbose: int | bool = True, @@ -180,7 +181,7 @@ def reconstruct( consistency_loss = torch.tensor(0.0, device=self.device) total_loss = torch.tensor(0.0, device=self.device) epoch_soft_constraint_loss = torch.tensor(0.0, device=self.device) - if isinstance(self.obj_model, ObjectINR): + if isinstance(self.obj_model, ObjectINR) or isinstance(self.obj_model, ObjectTensorDecomp): self.obj_model.model.train() else: raise NotImplementedError( diff --git a/src/quantem/tomography/tomography_base.py b/src/quantem/tomography/tomography_base.py index 58909bdf..419b5ede 100644 --- a/src/quantem/tomography/tomography_base.py +++ b/src/quantem/tomography/tomography_base.py @@ -11,6 +11,7 @@ ObjConstraintsType, ObjectINR, ObjectModelType, + ObjectTensorDecomp, ) @@ -51,7 +52,7 @@ def __init__( self._val_losses: list[float] = [] self._lrs: dict[str, list] = {} # DDP Initialization - if isinstance(obj_model, ObjectINR): + if isinstance(obj_model, ObjectINR) or isinstance(obj_model, ObjectTensorDecomp): self.setup_distributed(device=device) if self.global_rank == 0: print("Setting up DDP for obj_model") From 15bdcd4bc99f8e62999d033bfce46d8e9c45c3e2 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 23 Apr 2026 16:48:45 -0700 Subject: [PATCH 021/140] Revamped model_base.py to cover type-hinting stuff. KPlanes has a set of parameters now that helps with type-setting. The main reason for having model_base.py as is it is right now is if we ever wanted to go do TensoRF or something just to validate --- src/quantem/core/ml/models/__init__.py | 0 src/quantem/core/ml/models/kplanes.py | 55 +++++++++- src/quantem/core/ml/models/model_base.py | 44 +++++--- src/quantem/tomography/object_models.py | 131 ++++------------------- 4 files changed, 100 insertions(+), 130 deletions(-) create mode 100644 src/quantem/core/ml/models/__init__.py diff --git a/src/quantem/core/ml/models/__init__.py b/src/quantem/core/ml/models/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index 58d6fc81..16c56575 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -154,7 +154,7 @@ def interpolate_ms_features( return torch.cat(per_scale, dim=-1) -class KPlanes(nn.Module, PPLR, TensorDecompositionModel): +class KPlanes(PPLR, TensorDecompositionModel): def __init__( self, @@ -248,6 +248,42 @@ def param_keys(self) -> list[str]: def td_type(self) -> str: return self._td_type + @td_type.setter + def td_type(self, td_type: str): + if not isinstance(td_type, str): + raise TypeError("td_type must be a string") + self._td_type = td_type + + @property + def tilted(self) -> bool: + return False + + @tilted.setter + def tilted(self, tilted: bool): + if not isinstance(tilted, bool): + raise TypeError("tilted must be a boolean") + self._tilted = tilted + + @property + def grids(self) -> torch.nn.ParameterList: + return self._grids + + @grids.setter + def grids(self, grids: torch.nn.ParameterList): + if not isinstance(grids, torch.nn.ParameterList): + raise TypeError("Grids must be a ParameterList") + self._grids = grids + + @property + def resolution(self) -> list[int]: + return self._resolution + + @resolution.setter + def resolution(self, resolution: Sequence[int]): + if not isinstance(resolution, Sequence): + raise TypeError("Resolution must be a sequence") + self._resolution = list(resolution) + # --------------------------------------------------------------------------- # KPlanesTILTED @@ -535,6 +571,10 @@ def set_so3_param_type(self, so3_param_type: str, init: str = "rand") -> None: self.so3 = SO3ParamQuat(self.T, init=init) else: raise ValueError(f"Invalid SO3 parameterization type: {so3_param_type}") + + @property + def tilted(self) -> bool: + return True # CP Decomp for Warmup SO3 rotations @@ -590,7 +630,7 @@ def interpolate_ms_features_cp_tilted( return torch.cat(per_scale_features, dim=-1) -class CPTilted(nn.Module, PPLR, TensorDecompositionModel): +class CPTilted(PPLR, TensorDecompositionModel): """ CP decomposition with TILTED rotations — the true bottleneck model for phase 1. Rank-1-per-channel feature representation. @@ -660,4 +700,13 @@ def td_type(self) -> str: return self._td_type def extract_tau_state(self) -> torch.Tensor: - return self.so3.M.detach().clone() \ No newline at end of file + return self.so3.M.detach().clone() + + @property + def tilted(self) -> bool: + return True + + + + +KPlanesType = KPlanes | KPlanesTILTED | CPTilted \ No newline at end of file diff --git a/src/quantem/core/ml/models/model_base.py b/src/quantem/core/ml/models/model_base.py index 44bbdef5..e1a486d7 100644 --- a/src/quantem/core/ml/models/model_base.py +++ b/src/quantem/core/ml/models/model_base.py @@ -2,36 +2,50 @@ from typing import Dict import torch +import torch.nn as nn class PPLR(ABC): """ Abstract base class for models that require multi-scale parameter optimization. """ + @abstractmethod - def get_params(self) -> Dict[str, list[torch.nn.Parameter]]: + def get_params(self) -> Dict[str, list[nn.Parameter]]: """ - This abstract method should return a dictionary of parameters based on a key. + Return a dictionary of parameters grouped by key. - For example if your nn.Module has multiple optimizable parameter groups, - you can return a dictionary with the keys "grids" and "sigma_net" (KPlanes example). + For example if your nn.Module has multiple optimizable parameter groups, + you can return a dictionary with the keys "grids" and "sigma_net" + (KPlanes example). """ pass @property @abstractmethod def param_keys(self) -> list[str]: - """ - This abstract property should return a list of available parameter keys. - """ + """List of available parameter-group keys.""" pass -class TensorDecompositionModel(ABC): - @property - @abstractmethod - def td_type(self) -> str: - """ - This abstract property should return the type of tensor decomposition used. - """ - pass \ No newline at end of file +class TensorDecompositionModel(nn.Module, ABC): + """ + Base class for factored tensor-decomposition models. + + Subclasses must set ``td_type`` as a normal attribute in ``__init__``. + """ + + td_type: str + + +class PlanarDecompositionModel(TensorDecompositionModel): + """ + Planar factored-grid models: K-Planes, K-Planes-TILTED, HexPlane, tri-planes. + + Subclasses must set ``grids``, ``tilted``, and ``resolution`` as normal + attributes in ``__init__``. + """ + + grids: nn.ParameterList + tilted: bool + resolution: list[int] \ No newline at end of file diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 0eda0bb9..346e01da 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -14,12 +14,12 @@ from quantem.core.ml.constraints import BaseConstraints, Constraints from quantem.core.ml.ddp import DDPMixin from quantem.core.ml.loss_functions import get_loss_module -from quantem.core.ml.models.kplanes import KPlanes, KPlanesTILTED -from quantem.core.ml.models.model_base import PPLR +from quantem.core.ml.models.model_base import PPLR, PlanarDecompositionModel from quantem.core.ml.optimizer_mixin import OptimizerMixin, OptimizerType from quantem.core.utils.rng import RNGMixin from quantem.tomography.dataset_models import TomographyINRPretrainDataset + class ObjConstraintParams: """ Namespace class for object reconstruction constraint dataclasses and parsing utilities. @@ -197,6 +197,12 @@ def parse_dict( ) +def _unwrap(model: nn.Module | nn.parallel.DistributedDataParallel) -> PlanarDecompositionModel: + """Unwrap a DistributedDataParallel model to get the underlying module ONLY for tensor decomposition models.""" + if isinstance(model, nn.parallel.DistributedDataParallel): + return model.module + return model + class ObjectBase(AutoSerialize, nn.Module, RNGMixin, OptimizerMixin): DEFAULT_LRS = { "object": 8e-6, @@ -205,7 +211,6 @@ class ObjectBase(AutoSerialize, nn.Module, RNGMixin, OptimizerMixin): """ Base class for all ObjectModels to inherit from. """ - def __init__( self, shape: tuple[int, int, int], # pyright: ignore[reportRedeclaration] @@ -297,7 +302,6 @@ def to(self, *args, **kwargs): raise NotImplementedError - class ObjectConstraints(BaseConstraints, ObjectBase): # TODO: Ask Arthur why we still need this def __init__(self, *args, **kwargs): super().__init__(*args, **kwargs) @@ -309,7 +313,6 @@ def get_tv_loss(self, **kwargs) -> torch.Tensor: """ raise NotImplementedError - class ObjectPixelated(ObjectConstraints): """ @@ -453,7 +456,6 @@ def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleM class ObjectINR(ObjectConstraints, DDPMixin): DEFAULT_CONSTRAINTS = ObjConstraintParams.ObjINRConstraints() - def __init__( self, shape: tuple[int, int, int], @@ -470,7 +472,7 @@ def __init__( ) self._pretrain_losses = [] self._pretrain_lrs = [] - self.constraints: ObjConstraintsType = self.DEFAULT_CONSTRAINTS.copy() + self.constraints: ObjConstraintParams.ObjINRConstraints = self.DEFAULT_CONSTRAINTS.copy() # Register the network submodule (important: real nn.Module attribute) if model is not None: self.setup_distributed(device=device) @@ -881,10 +883,8 @@ def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleM self.distribute_model(self._model) self.reconnect_optimizer_to_parameters() - class ObjectTensorDecomp(ObjectConstraints, DDPMixin): DEFAULT_CONSTRAINTS = ObjConstraintParams.ObjTensorDecompConstraints() - def __init__( self, shape: tuple[int, int, int], @@ -901,7 +901,7 @@ def __init__( ) self._pretrain_losses = [] self._pretrain_lrs = [] - self.constraints: ObjConstraintsType = self.DEFAULT_CONSTRAINTS.copy() + self.constraints: ObjConstraintParams.ObjTensorDecompConstraints = self.DEFAULT_CONSTRAINTS.copy() # Register the network submodule (important: real nn.Module attribute) if model is not None: self.setup_distributed(device=device) @@ -929,7 +929,7 @@ def from_model( # --- Properties --- @property - def model(self) -> nn.Module | nn.parallel.DistributedDataParallel: + def model(self) -> nn.Module | nn.parallel.DistributedDataParallel | PlanarDecompositionModel: """ Returns the INR model. """ @@ -970,7 +970,7 @@ def apply_soft_constraints( isinstance(self.constraints, ObjConstraintParams.ObjINRConstraints) and self.constraints.sparsity > 0 ): # NOTE: For the linter, I must make this :) - sparsity_loss = self.constraints.sparsity * torch.norm(all_densities, p=1) + sparsity_loss = self.constraints.sparsity * all_densities.abs().mean() soft_loss += sparsity_loss return soft_loss @@ -986,10 +986,11 @@ def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: def _get_plane_tv_loss(self) -> torch.Tensor: - is_tilted = isinstance(self.model, KPlanesTILTED) + is_tilted = self.model.tilted per_level = [] - for p in self.model.grids: + model = _unwrap(self.model) + for p in model.grids: # p: (3*T, C, H, W) for TILTED, (3, C, H, W) for KPlanes dh = (p[:, :, 1:, :] - p[:, :, :-1, :]).pow(2).mean(dim=(1, 2, 3)) dw = (p[:, :, :, 1:] - p[:, :, :, :-1]).pow(2).mean(dim=(1, 2, 3)) @@ -1017,12 +1018,10 @@ def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] tv_coords = coords[tv_indices] # (N, 3) - if hasattr(self.model, "resolution"): - h = 2.0 / min(self.model.resolution) - else: - h = 1e-2 + model = _unwrap(self.model) + h = 2.0 / min(model.resolution) - pred = self.model(tv_coords) + pred = model(tv_coords) if isinstance(pred, tuple): pred = pred[0] if pred.dim() == 1: @@ -1269,99 +1268,7 @@ def forward(self, coords: torch.Tensor) -> torch.Tensor: return all_densities - # Pretrain Loop - - def pretrain( - self, - pretrain_dataset: TomographyINRPretrainDataset, - batch_size: int, - reset: bool = False, - num_iters: int = 10, - num_workers: int = 0, - optimizer_params: dict | None = None, - scheduler_params: dict | None = None, - loss_fn: Callable | str = "l1", - verbose: bool = True, - ): - """ - Pretrain the INR model to fit target volume. - """ - - if ( - pretrain_dataset is not None - ): # Need to make a check if there's already a pretrain dataset to not go through with the setup again. - self.pretrain_dataset = pretrain_dataset - ( - self.pretraining_dataloader, - self.pretraining_sampler, - self.pretraining_val_dataloader, - self.pretraining_val_sampler, - ) = self.setup_dataloader(pretrain_dataset, batch_size, num_workers=num_workers) - - if optimizer_params is not None: - self.set_optimizer(optimizer_params) - if scheduler_params is not None: - self.set_scheduler(scheduler_params, num_iters) - - if reset: - self.reset() - - loss_fn = get_loss_module(loss_fn, self.dtype) - - self._pretrain( - num_iters=num_iters, - loss_fn=loss_fn, - verbose=verbose, - ) - - def _pretrain( - self, - num_iters: int, - loss_fn: Callable, - verbose: bool, - ): - if self.optimizer is None: - raise RuntimeError("Optimizer not set. Call set_optimizer() first.") - if self.scheduler is None: - raise RuntimeError("Scheduler not set. Call set_scheduler() first.") - - self.model.train() - optimizer = self.optimizer - scheduler = self.scheduler - - pbar = tqdm(range(num_iters), desc="Pretraining", disable=not verbose) - for a0 in pbar: - epoch_loss = 0 - for batch_idx, batch in enumerate[Any](self.pretraining_dataloader): - coords = batch["coords"].to(self.device, non_blocking=True) - target = batch["target"].to(self.device, non_blocking=True) - - with torch.autocast( - device_type=self.device.type, dtype=torch.bfloat16, enabled=True - ): - outputs = self.forward(coords) - loss = loss_fn(outputs, target) - - loss.backward() - epoch_loss += loss.item() - - # Clip gradients - torch.nn.utils.clip_grad_norm_(self.model.parameters(), max_norm=1.0) - - optimizer.step() - optimizer.zero_grad() - - if scheduler is not None: - if isinstance(scheduler, torch.optim.lr_scheduler.ReduceLROnPlateau): - scheduler.step(epoch_loss) - else: - scheduler.step() - - self._pretrain_losses.append(epoch_loss / len(self.pretraining_dataloader)) - print( - f"Epoch {a0 + 1}/{num_iters}, Pretrain Loss: {epoch_loss / len(self.pretraining_dataloader):.4f}" - ) - self._pretrain_lrs.append(optimizer.param_groups[0]["lr"]) + # NOTE: Pretraining is done in a two-phase fashion as shown in TILTED paper. def create_volume(self, return_vol: bool = False): N = max(self._shape) From 0c71a5dc10d287ac5005390466a2bc7111c3bccf Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 23 Apr 2026 16:53:20 -0700 Subject: [PATCH 022/140] Final changes prior to draft PR --- src/quantem/core/ml/models/kplanes.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index 16c56575..b1be28ee 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -130,7 +130,6 @@ def query_planes( result = result * sampled return result # pyright: ignore[reportReturnType] - def interpolate_ms_features( pts: torch.Tensor, ms_grids: nn.ParameterList, @@ -284,7 +283,6 @@ def resolution(self, resolution: Sequence[int]): raise TypeError("Resolution must be a sequence") self._resolution = list(resolution) - # --------------------------------------------------------------------------- # KPlanesTILTED # --------------------------------------------------------------------------- @@ -576,7 +574,6 @@ def set_so3_param_type(self, so3_param_type: str, init: str = "rand") -> None: def tilted(self) -> bool: return True - # CP Decomp for Warmup SO3 rotations def interpolate_ms_features_cp_tilted( From 99fdd885c75afa867628000c40e41b38859a5741 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 23 Apr 2026 17:09:47 -0700 Subject: [PATCH 023/140] Fixed typo --- src/quantem/tomography/object_models.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 346e01da..10509655 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -1078,7 +1078,7 @@ def get_optimization_parameters(self) -> list[nn.Parameter] | list[dict[str, Any return list(self.params) - # --- DDP Mixin Overloads in the case of PPLR --- + # --- Optimizer Mixin Overloads in the case of PPLR --- @property def optimizer_params(self) -> OptimizerType | dict[str, OptimizerType]: From 4a44826943324dac0f6aa527bdf6bba0f79c3f1f Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 23 Apr 2026 17:28:17 -0700 Subject: [PATCH 024/140] Small change to set_optimizer in OptimizerMixin to allow for dictionary parsing --- src/quantem/core/ml/models/kplanes.py | 2 +- src/quantem/core/ml/optimizer_mixin.py | 43 ++++-- src/quantem/tomography/object_models.py | 177 ++++++++++-------------- 3 files changed, 106 insertions(+), 116 deletions(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index b1be28ee..c8b49e70 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -381,7 +381,7 @@ def __init__( input_coords_dims: int = 3, M_features: int = 32, resolution: Sequence[int] = (200, 200, 200), - multiscale_res_multipliers: Optional[Sequence[int]] = None, + multiscale_res_multipliers: Optional[Sequence[float]] = None, density_activation: Callable = lambda x: F.softplus(x - 1), # TILTED parameters T: int = 4, diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index 9fe8a32a..4c97181a 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -613,18 +613,41 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: params = list(params) # Ensure parameters require gradients - for p in params: - p.requires_grad_(True) + for group in params: + tensors = group["params"] if isinstance(group, dict) else [group] + for p in tensors: + p.requires_grad_(True) + # Figure out which optimizer class to use + if isinstance(self._optimizer_params, dict): + # Per-group case: all groups must agree on the optimizer class, + # and per-group hyperparameters are already baked into each dict + # by get_optimization_parameters(). + opt_specs = list(self._optimizer_params.values()) + if not opt_specs: + self._optimizer = None + return + optimizer_cls = self._optimizer_class_for(opt_specs[0]) + for spec in opt_specs[1:]: + if type(spec) is not type(opt_specs[0]): + raise ValueError( + f"All parameter groups must use the same optimizer type, " + f"got {type(opt_specs[0]).__name__} and {type(spec).__name__}" + ) + self._optimizer = optimizer_cls(params) + else: + # Single-optimizer case: splat global hyperparameters + optimizer_cls = self._optimizer_class_for(self._optimizer_params) + self._optimizer = optimizer_cls(params, **self._optimizer_params.params()) - match self._optimizer_params: - case OptimizerParams.Adam(): - self._optimizer = torch.optim.Adam(params, **self._optimizer_params.params()) - case OptimizerParams.AdamW(): - self._optimizer = torch.optim.AdamW(params, **self._optimizer_params.params()) - case OptimizerParams.SGD(): - self._optimizer = torch.optim.SGD(params, **self._optimizer_params.params()) + + def _optimizer_class_for(self, opt_params) -> type[torch.optim.Optimizer]: + match opt_params: + case OptimizerParams.Adam(): return torch.optim.Adam + case OptimizerParams.AdamW(): return torch.optim.AdamW + case OptimizerParams.SGD(): return torch.optim.SGD case _: - raise NotImplementedError(f"Unknown optimizer type: {self._optimizer_params}") + raise NotImplementedError(f"Unknown optimizer type: {opt_params}") + def set_scheduler( self, scheduler_params: SchedulerType | dict | None = None, num_iter: int | None = None diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 10509655..281e07bf 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -1066,16 +1066,14 @@ def params(self) -> Generator[torch.nn.Parameter, None, None]: def get_optimization_parameters(self) -> list[nn.Parameter] | list[dict[str, Any]]: - if isinstance(self.model, PPLR): - - return [ - { - "params": self.model.get_params()[key], - **self.optimizer_params[key].params(), - } - for key in self.model.param_keys - ] - return list(self.params) + model = _unwrap (self.model) + return [ + { + "params": model.get_params()[key], + **self.optimizer_params[key].params(), + } + for key in model.param_keys + ] # --- Optimizer Mixin Overloads in the case of PPLR --- @@ -1088,54 +1086,25 @@ def optimizer_params(self) -> OptimizerType | dict[str, OptimizerType]: @optimizer_params.setter def optimizer_params(self, params: OptimizerType | dict[str, OptimizerType] | dict[str, Any]): """Set the optimizer parameters.""" - if isinstance(params, OptimizerType): - self._optimizer_params = params - return - if isinstance(self.model, PPLR): - if not isinstance(params, dict): - raise TypeError(f"optimizer parameters must be a dict for PPLR, got {type(params)}") - - object_params = params + if not isinstance(params, dict): + raise TypeError(f"optimizer parameters must be a dict for PPLR, got {type(params)}") - if set(object_params.keys()) != set(self.model.param_keys): - raise ValueError(f"optimizer parameters keys must match PPLR param_keys, got {object_params.keys()} != {self.model.param_keys}") - - params = {} - for key, value in object_params.items(): - if isinstance(value, dict): - params[key] = OptimizerParams.parse_dict(d=value) - elif isinstance(value, OptimizerType): - params[key] = value - else: - raise TypeError(f"optimizer parameters must be a dict or OptimizerType, got {type(value)}") - - self._optimizer_params = params - else: - raise TypeError(f"optimizer parameters must be a dict for non-PPLR, got {type(params)}") - - - def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: - """ - Set the optimizer for this model. - Currently supports single LR for all parameters, TODO allow for per parameter LRs by - updating get_optimization_parameters to return a list of parameters and their LRs. - """ - - if not isinstance(self.model, PPLR): - super().set_optimizer(opt_params) - return - - if opt_params is not None: - self.optimizer_params = opt_params - - if not self._optimizer_params: - self._optimizer = None - return - - params = self.get_optimization_parameters() + object_params = params - self._optimizer = torch.optim.Adam(params) + if set(object_params.keys()) != set(self.model.param_keys): + raise ValueError(f"optimizer parameters keys must match PPLR param_keys, got {object_params.keys()} != {self.model.param_keys}") + + params = {} + for key, value in object_params.items(): + if isinstance(value, dict): + params[key] = OptimizerParams.parse_dict(d=value) + elif isinstance(value, OptimizerType): + params[key] = value + else: + raise TypeError(f"optimizer parameters must be a dict or OptimizerType, got {type(value)}") + + self._optimizer_params = params def reconnect_optimizer_to_parameters(self) -> None: """ @@ -1144,58 +1113,56 @@ def reconnect_optimizer_to_parameters(self) -> None: if self.optimizer is None: return - - if isinstance(self.model, PPLR): - current_params = self.get_optimization_parameters() - + + current_params = self.get_optimization_parameters() + - optimizable_params = [ - p for p in current_params - if isinstance(p['params'][0], torch.Tensor) and p['params'][0].is_leaf - ] - + optimizable_params = [ + p for p in current_params + if isinstance(p['params'][0], torch.Tensor) and p['params'][0].is_leaf + ] + + + if not optimizable_params: + raise ValueError(f"Shouldn't be getting here! No optimizable parameters found for {self.__class__.__name__}.") + + for p in optimizable_params: + print(f"Setting requires_grad for parameter: {p}") + p['params'][0].requires_grad_(True) + + assert self._optimizer is not None + # Preserve optimizer states and param_group settings + old_state = self._optimizer.state.copy() + old_param_groups = self._optimizer.param_groups.copy() + + # Reconnect to new parameters + self._optimizer.param_groups.clear() + for param_group in optimizable_params: + self._optimizer.add_param_group(param_group) + + # Restore per-group hyperparameters (lr, betas, weight_decay, etc.) by index, + # excluding 'params' which comes from the new groups + for new_pg, old_pg in zip(self._optimizer.param_groups, old_param_groups): + new_pg.update({k: v for k, v in old_pg.items() if k != "params"}) + + # Remap optimizer state: for any new param that IS the same tensor as an old param, + # carry its state over (moved to the right device just in case). + new_state = {} + for new_pg in self._optimizer.param_groups: + for new_param in new_pg["params"]: + if new_param in old_state: + device = new_param.device + new_state[new_param] = { + k: (v.to(device) if isinstance(v, torch.Tensor) else v) + for k, v in old_state[new_param].items() + } + + self._optimizer.state.clear() + self._optimizer.state.update(new_state) + + if self._scheduler is not None and self._optimizer is not None: + self._scheduler.optimizer = self._optimizer - if not optimizable_params: - raise ValueError(f"Shouldn't be getting here! No optimizable parameters found for {self.__class__.__name__}.") - - for p in optimizable_params: - print(f"Setting requires_grad for parameter: {p}") - p['params'][0].requires_grad_(True) - - assert self._optimizer is not None - # Preserve optimizer states and param_group settings - old_state = self._optimizer.state.copy() - old_param_groups = self._optimizer.param_groups.copy() - - # Reconnect to new parameters - self._optimizer.param_groups.clear() - for param_group in optimizable_params: - self._optimizer.add_param_group(param_group) - - # Restore per-group hyperparameters (lr, betas, weight_decay, etc.) by index, - # excluding 'params' which comes from the new groups - for new_pg, old_pg in zip(self._optimizer.param_groups, old_param_groups): - new_pg.update({k: v for k, v in old_pg.items() if k != "params"}) - - # Remap optimizer state: for any new param that IS the same tensor as an old param, - # carry its state over (moved to the right device just in case). - new_state = {} - for new_pg in self._optimizer.param_groups: - for new_param in new_pg["params"]: - if new_param in old_state: - device = new_param.device - new_state[new_param] = { - k: (v.to(device) if isinstance(v, torch.Tensor) else v) - for k, v in old_state[new_param].items() - } - - self._optimizer.state.clear() - self._optimizer.state.update(new_state) - - if self._scheduler is not None and self._optimizer is not None: - self._scheduler.optimizer = self._optimizer - else: - super().reconnect_optimizer_to_parameters() # Pretraining @property From ede9d566a777f68b225f8f6e6cc2ce2e9660d70a Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 23 Apr 2026 17:36:39 -0700 Subject: [PATCH 025/140] Pretraining warning on ObjectTensorDecomp --- src/quantem/tomography/object_models.py | 209 +----------------------- 1 file changed, 5 insertions(+), 204 deletions(-) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 281e07bf..0ae1e74a 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -883,7 +883,7 @@ def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleM self.distribute_model(self._model) self.reconnect_optimizer_to_parameters() -class ObjectTensorDecomp(ObjectConstraints, DDPMixin): +class ObjectTensorDecomp(ObjectINR): DEFAULT_CONSTRAINTS = ObjConstraintParams.ObjTensorDecompConstraints() def __init__( self, @@ -926,33 +926,6 @@ def from_model( obj_model.to(device) return obj_model - # --- Properties --- - - @property - def model(self) -> nn.Module | nn.parallel.DistributedDataParallel | PlanarDecompositionModel: - """ - Returns the INR model. - """ - return self._model - - @property - def obj(self) -> torch.Tensor: - return self._obj - - @obj.setter - def obj(self, obj: torch.Tensor): - self._obj = obj - - @property - def obj_view(self) -> np.ndarray: - """ - Returns the object as a view of the x, y, z axes. - - Matches the axes of conventionally reconstructed objects, this is the object that will be saved. - """ - self.create_volume() - return self._obj.cpu().numpy().transpose(0, 1, 3, 2) - # --- Constraints --- def apply_soft_constraints( @@ -966,10 +939,7 @@ def apply_soft_constraints( if self.constraints.tv_vol > 0: soft_loss += self.get_tv_loss(coords, pred) - if ( - isinstance(self.constraints, ObjConstraintParams.ObjINRConstraints) - and self.constraints.sparsity > 0 - ): # NOTE: For the linter, I must make this :) + if self.constraints.sparsity > 0: # NOTE: For the linter, I must make this :) sparsity_loss = self.constraints.sparsity * all_densities.abs().mean() soft_loss += sparsity_loss @@ -1107,9 +1077,6 @@ def optimizer_params(self, params: OptimizerType | dict[str, OptimizerType] | di self._optimizer_params = params def reconnect_optimizer_to_parameters(self) -> None: - """ - Reconnect optimizer overload, defaults back to the standard implementation if no `PPLR` is detected. - """ if self.optimizer is None: return @@ -1163,174 +1130,8 @@ def reconnect_optimizer_to_parameters(self) -> None: if self._scheduler is not None and self._optimizer is not None: self._scheduler.optimizer = self._optimizer - - # Pretraining - @property - def pretrained_weights(self) -> dict[str, torch.Tensor]: - """get the pretrained weights of the INR model""" - return self._pretrained_weights - - def _set_pretrained_weights(self, model: "torch.nn.Module"): - """set the pretrained weights of the INR model""" - if not isinstance(model, torch.nn.Module): - raise TypeError(f"Pretrained model must be a torch.nn.Module, got {type(model)}") - self._pretrained_weights = deepcopy(model.state_dict()) - - @property - def pretrain_target(self) -> TomographyINRPretrainDataset: - """get the pretrain target""" - return self._pretrain_target - - @pretrain_target.setter - def pretrain_target(self, target: TomographyINRPretrainDataset): - """set the pretrain target""" - self._pretrain_target = target - - @property - def dtype(self) -> torch.dtype: - """ - Returns the dtype of the object. - """ - # TODO: This is a temporary solution to get the dtype of the object. - return torch.float32 - - @property - def shape(self) -> tuple[int, int, int]: - return self._shape - - @shape.setter - def shape(self, shape: tuple[int, int, int]): - self._shape = shape - - # --- Helper Functions --- - def rebuild_model(self): - self._model = self.distribute_model(self._model) - - # Reset method that goes back to the pretrained weights. - def reset(self): - """reset the model to the pretrained weights""" - self.model.load_state_dict(self._pretrained_weights.copy()) - self._model = self.distribute_model( - self.model - ) # Maybe add a check to see if distributed or not, but not very computationally expensive to do this. - - # --- Forward Method --- - - def forward(self, coords: torch.Tensor) -> torch.Tensor: - """forward pass for the INR model""" - all_densities = self.model(coords) - - if all_densities.dim() > 1: - all_densities = all_densities.squeeze(-1) - valid_mask = ( - (coords[:, 0] >= -1) & (coords[:, 0] <= 1) & (coords[:, 1] >= -1) & (coords[:, 1] <= 1) - ).float() - - if all_densities.dim() > 1: - valid_mask = valid_mask.unsqueeze(-1) - # Multi-dimensional mask - all_densities = all_densities * valid_mask - - all_densities = self.apply_hard_constraints(all_densities) - - return all_densities - - # NOTE: Pretraining is done in a two-phase fashion as shown in TILTED paper. - - def create_volume(self, return_vol: bool = False): - N = max(self._shape) - with torch.no_grad(): - coords_1d = torch.linspace(-1, 1, N) - x, y, z = torch.meshgrid(coords_1d, coords_1d, coords_1d, indexing="ij") - inputs = torch.stack([x, y, z], dim=-1).reshape(-1, 3) - model = self.model.module if isinstance(self.model, nn.DataParallel) else self.model - - inference_batch_size = 5 * N * N - total_samples = N**3 - samples_per_gpu = total_samples // self.world_size - remainder = total_samples % self.world_size - - if self.global_rank < remainder: - start_idx = self.global_rank * (samples_per_gpu + 1) - end_idx = start_idx + samples_per_gpu + 1 - else: - start_idx = self.global_rank * samples_per_gpu + remainder - end_idx = start_idx + samples_per_gpu - - inputs_subset = inputs[start_idx:end_idx] - num_samples = inputs_subset.shape[0] - - outputs_list = [] - for batch_start in range(0, num_samples, inference_batch_size): - batch_end = min(batch_start + inference_batch_size, num_samples) - batch_coords = inputs_subset[batch_start:batch_end].to( - self.device, non_blocking=True - ) - - batch_outputs = model(batch_coords) # (B, C) or (B,) etc. - - if isinstance(batch_outputs, tuple): - batch_outputs = batch_outputs[0] - batch_outputs = self.apply_hard_constraints(batch_outputs) - - # Ensure shape is (B, C) - if batch_outputs.dim() == 1: - batch_outputs = batch_outputs.unsqueeze(-1) # (B, 1) - - outputs_list.append(batch_outputs.cpu()) - - outputs = torch.cat(outputs_list, dim=0) # (local_B, C) - C = outputs.shape[-1] # e.g. 5 - - if self.world_size > 1: - # gather variable-sized first dimension (local_B) while keeping channels - local_B = outputs.shape[0] - output_size = torch.tensor(local_B, device=self.device, dtype=torch.long) - all_sizes = [ - torch.zeros(1, device=self.device, dtype=torch.long) - for _ in range(self.world_size) - ] - dist.all_gather(all_sizes, output_size) - max_size = max(size.item() for size in all_sizes) - - outputs_dev = outputs.to(self.device) # (local_B, C) - if local_B < max_size: - pad = torch.zeros( - (max_size - local_B, C), # type: ignore - device=self.device, - dtype=outputs_dev.dtype, - ) - outputs_padded = torch.cat([outputs_dev, pad], dim=0) # (max_size, C) - else: - outputs_padded = outputs_dev - - gathered_outputs = [ - torch.empty((max_size, C), device=self.device, dtype=outputs_dev.dtype) # type: ignore - for _ in range(self.world_size) - ] - dist.all_gather(gathered_outputs, outputs_padded.contiguous()) - - trimmed_outputs = [] - for rank, size in enumerate(all_sizes): - trimmed_outputs.append(gathered_outputs[rank][: size.item(), :]) - - pred_full = torch.cat(trimmed_outputs, dim=0).reshape(C, N, N, N).float() - else: - pred_full = outputs.reshape(C, N, N, N).float() - - if return_vol: - return pred_full.detach().cpu() - - self._obj = pred_full.detach().cpu() - - def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleMethodOverride] -> better to do this device change - if isinstance(device, str): - device = torch.device(device) - self._device = device - if self.world_size == 1: - self._model = self._model.to(device) - elif not isinstance(self._model, torch.nn.parallel.DistributedDataParallel): - self.distribute_model(self._model) - self.reconnect_optimizer_to_parameters() + def pretrain(self) -> None: + raise NotImplementedError("Tensor decomposition pretraining is not usually required, and for TILTED there is a two-phase warmup approach.") + ObjectModelType = ObjectPixelated | ObjectINR From dc0b5f0c845d4ce7788896a0c4be11b58b9eb19a Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 27 Apr 2026 10:31:29 -0700 Subject: [PATCH 026/140] Doing some refactoring, adding reconstruction context to help with type hinting and make PPLR more extensible --- src/quantem/tomography/object_models.py | 1 + src/quantem/tomography/tomography.py | 20 +++++++++++++++++++- 2 files changed, 20 insertions(+), 1 deletion(-) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 0ae1e74a..2bc8fa4a 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -18,6 +18,7 @@ from quantem.core.ml.optimizer_mixin import OptimizerMixin, OptimizerType from quantem.core.utils.rng import RNGMixin from quantem.tomography.dataset_models import TomographyINRPretrainDataset +from quantem.tomography.tomography import ReconstructionContext as ctx class ObjConstraintParams: diff --git a/src/quantem/tomography/tomography.py b/src/quantem/tomography/tomography.py index 826ad360..f21a30d1 100644 --- a/src/quantem/tomography/tomography.py +++ b/src/quantem/tomography/tomography.py @@ -1,6 +1,7 @@ import os +from dataclasses import dataclass from pathlib import Path -from typing import Literal, Self, Sequence +from typing import Literal, Optional, Self, Sequence import matplotlib.pyplot as plt import numpy as np @@ -625,3 +626,20 @@ def plot_losses(self): ax.set_title("Reconstruction Loss") ax.set_yscale("log") plt.show() + + +@dataclass +class ReconstructionContext: + """ + Handles all reconstruction parameters to be passed into object models. + + Subclasses will pick whatever parameter they need + - Pixelated reads ".volume" + - INR reads ".coords" and recomputes via the model. + - TEnsorDEcomp reads ".coords" and ".pred" (and ".all densities") + """ + + coords: Optional[torch.Tensor] = None + pred: Optional[torch.Tensor] = None + all_densities: Optional[torch.Tensor] = None + volume: Optional[torch.Tensor] = None \ No newline at end of file From 01456ed62cb12e9857acc6be9a3774d3566e9135 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 27 Apr 2026 11:12:18 -0700 Subject: [PATCH 027/140] Working on ObjectPixelated implementing ctx --- .vscode/settings.json | 1 + src/quantem/__init__.py | 1 + src/quantem/core/datastructures/dataset3d.py | 3 +- src/quantem/core/ml/constraints.py | 6 +- src/quantem/core/ml/models/kplanes.py | 156 ++++++----- src/quantem/core/ml/models/model_base.py | 3 +- src/quantem/core/ml/models/so3params.py | 84 +++--- src/quantem/core/ml/optimizer_mixin.py | 17 +- .../core/visualization/visualization.py | 7 +- .../ptychography_visualizations.py | 2 +- src/quantem/imaging/drift.py | 2 +- src/quantem/tomography/dataset_models.py | 13 +- src/quantem/tomography/object_models.py | 265 +++++++++--------- src/quantem/tomography/tomography.py | 14 +- src/quantem/tomography/tomography_opt.py | 2 +- tests/datastructures/test_dataset3d_show.py | 82 +++--- 16 files changed, 352 insertions(+), 306 deletions(-) diff --git a/.vscode/settings.json b/.vscode/settings.json index 1659b33b..80434c6b 100644 --- a/.vscode/settings.json +++ b/.vscode/settings.json @@ -78,4 +78,5 @@ "yticks" ], "basedpyright.analysis.typeCheckingMode": "standard", + "python.REPL.enableREPLSmartSend": false, } diff --git a/src/quantem/__init__.py b/src/quantem/__init__.py index b9aa54b4..ba70f629 100644 --- a/src/quantem/__init__.py +++ b/src/quantem/__init__.py @@ -1,4 +1,5 @@ from pkgutil import extend_path + __path__ = extend_path(__path__, __name__) from importlib.metadata import version diff --git a/src/quantem/core/datastructures/dataset3d.py b/src/quantem/core/datastructures/dataset3d.py index 118ec66f..154d53ee 100644 --- a/src/quantem/core/datastructures/dataset3d.py +++ b/src/quantem/core/datastructures/dataset3d.py @@ -318,8 +318,7 @@ def show( ncols = min(ncols, n_frames) # Don't create more columns than frames images = [self.array[i] for i in frame_idx] labels = [ - f"Frame {i}" if title_prefix is None else f"{title_prefix} {i}" - for i in frame_idx + f"Frame {i}" if title_prefix is None else f"{title_prefix} {i}" for i in frame_idx ] # Pad last row to complete the grid (show_2d requires rectangular input) remainder = n_frames % ncols diff --git a/src/quantem/core/ml/constraints.py b/src/quantem/core/ml/constraints.py index 553b0611..137ed4df 100644 --- a/src/quantem/core/ml/constraints.py +++ b/src/quantem/core/ml/constraints.py @@ -7,6 +7,8 @@ import torch from numpy.typing import NDArray +from quantem.tomography.tomography import ReconstructionContext + @dataclass(slots=False) class Constraints(ABC): @@ -86,14 +88,14 @@ def constraints(self, constraints: Constraints | dict[str, Any]): # --- Required methods tha tneeds to implemented in subclasses --- @abstractmethod - def apply_hard_constraints(self, *args, **kwargs) -> torch.Tensor: + def apply_hard_constraints(self, pred: torch.Tensor) -> torch.Tensor: """ Apply hard constraints to the model. """ raise NotImplementedError @abstractmethod - def apply_soft_constraints(self, *args, **kwargs) -> torch.Tensor: + def apply_soft_constraints(self, ctx: ReconstructionContext) -> torch.Tensor: """ Apply soft constraints to the model. """ diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index c8b49e70..fe36dfcc 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -3,7 +3,6 @@ """ import itertools -import math from typing import Callable, Optional, Sequence # import tinycudann as tcnn @@ -17,15 +16,19 @@ """ K-planes utility functions """ -def grid_sample_wrapper(grid: torch.Tensor, coords: torch.Tensor, align_corners: bool = True) -> torch.Tensor: + + +def grid_sample_wrapper( + grid: torch.Tensor, coords: torch.Tensor, align_corners: bool = True +) -> torch.Tensor: """ Performs bilinear interpolation on a grid at given coordinates. - + Args: grid: Grid tensor of shape [B, C, H, W] or [C, H, W] coords: Coordinate tensor of shape [B, N, 2] or [N, 2] align_corners: Whether to align corners - + Returns: Interpolated values of shape [B, N, C] or [N, C] """ @@ -40,8 +43,10 @@ def grid_sample_wrapper(grid: torch.Tensor, coords: torch.Tensor, align_corners: if grid_dim == 2 or grid_dim == 3: grid_sampler = F.grid_sample else: - raise NotImplementedError(f"Grid-sample was called with {grid_dim}D data but is only " - f"implemented for 2 and 3D data.") + raise NotImplementedError( + f"Grid-sample was called with {grid_dim}D data but is only " + f"implemented for 2 and 3D data." + ) coords = coords.view([coords.shape[0]] + [1] * (grid_dim - 1) + list(coords.shape[1:])) B, feature_dim = grid.shape[:2] @@ -50,11 +55,14 @@ def grid_sample_wrapper(grid: torch.Tensor, coords: torch.Tensor, align_corners: grid, # [B, feature_dim, reso, ...] coords, # [B, 1, ..., n, grid_dim] align_corners=align_corners, - mode='bilinear', padding_mode='border') + mode="bilinear", + padding_mode="border", + ) interp = interp.view(B, feature_dim, n).transpose(-1, -2) # [B, n, feature_dim] interp = interp.squeeze() # [B?, n, feature_dim?] return interp + def init_planes( in_dim: int, out_dim: int, @@ -62,18 +70,18 @@ def init_planes( init_range: tuple = (0.1, 0.5), ) -> nn.ParameterList: """Create the set of 2D planes for a k-plane decomposition. - + For in_dim=3 (spatial), this creates 3 planes: XY, XZ, YZ. For in_dim=4 (spatial + time), this creates 6 planes: XY, XZ, XT, YZ, YT, ZT. Time planes (those involving axis 3) are initialized to 1 so they start as identity multipliers. - + Args: in_dim: Dimensionality of the input coordinates (3 or 4). out_dim: Number of feature channels per plane. resolution: Resolution along each axis, e.g. [128, 128, 128]. init_range: (a, b) for uniform initialization of spatial planes. - + Returns: nn.ParameterList of plane parameters, each of shape [1, out_dim, res_j, res_i]. """ @@ -94,21 +102,22 @@ def init_planes( planes.append(param) return planes + def query_planes( pts: torch.Tensor, planes: nn.ParameterList, in_dim: int, ) -> float: """Query the k-plane representation at a batch of points. - + Projects each point onto every axis-pair plane, bilinearly interpolates, and returns the element-wise product across all planes. - + Args: pts: (B, in_dim) coordinates in [-1, 1]. planes: The ParameterList from init_planes. in_dim: 3 or 4. - + Returns: (B, out_dim) features. """ @@ -116,30 +125,33 @@ def query_planes( result = 1.0 for plane_param, pair in zip(planes, axis_pairs): # Extract the 2D coords for this plane - coords_2d = pts[..., list(pair)] # (B, 2) - coords_2d = coords_2d.view(1, -1, 1, 2) # (1, B, 1, 2) for grid_sample + coords_2d = pts[..., list(pair)] # (B, 2) + coords_2d = coords_2d.view(1, -1, 1, 2) # (1, B, 1, 2) for grid_sample # grid_sample: input (N,C,H,W), grid (N, H_out, W_out, 2) sampled = F.grid_sample( - plane_param, # (1, C, H, W) - coords_2d, # (1, B, 1, 2) + plane_param, # (1, C, H, W) + coords_2d, # (1, B, 1, 2) align_corners=True, mode="bilinear", padding_mode="border", ) # -> (1, C, B, 1) - sampled = sampled.squeeze(0).squeeze(-1).T # (B, C) + sampled = sampled.squeeze(0).squeeze(-1).T # (B, C) result = result * sampled return result # pyright: ignore[reportReturnType] - + + def interpolate_ms_features( pts: torch.Tensor, ms_grids: nn.ParameterList, ) -> torch.Tensor: mat_mode = [[0, 1], [0, 2], [1, 2]] - coord_plane = torch.stack([ - pts[:, mat_mode[0]], - pts[:, mat_mode[1]], - pts[:, mat_mode[2]], - ]).view(3, -1, 1, 2) + coord_plane = torch.stack( + [ + pts[:, mat_mode[0]], + pts[:, mat_mode[1]], + pts[:, mat_mode[2]], + ] + ).view(3, -1, 1, 2) per_scale = [] for plane_coef in ms_grids: @@ -154,7 +166,6 @@ def interpolate_ms_features( class KPlanes(PPLR, TensorDecompositionModel): - def __init__( self, # Grid parameters @@ -164,7 +175,9 @@ def __init__( resolution: Sequence[int] = (200, 200, 200), multiscale_res_multipliers: Optional[Sequence[int]] = None, concat_features: bool = True, - density_activation: Callable = lambda x: F.softplus(x - 1), # Keep playing around with this and trunc_exp + density_activation: Callable = lambda x: F.softplus( + x - 1 + ), # Keep playing around with this and trunc_exp # Hybrid MLP parameters use_hybrid_mlp: bool = False, hybrid_hidden_dim: int = 64, @@ -218,7 +231,6 @@ def __init__( layers.append(out) self.sigma_net = nn.Sequential(*layers) - def get_densities(self, coords: torch.Tensor): """Computes and returns densities""" pts = coords.reshape(-1, 3) @@ -252,7 +264,7 @@ def td_type(self, td_type: str): if not isinstance(td_type, str): raise TypeError("td_type must be a string") self._td_type = td_type - + @property def tilted(self) -> bool: return False @@ -283,13 +295,15 @@ def resolution(self, resolution: Sequence[int]): raise TypeError("Resolution must be a sequence") self._resolution = list(resolution) + # --------------------------------------------------------------------------- # KPlanesTILTED # --------------------------------------------------------------------------- - + + def interpolate_ms_features_tilted( - pts: torch.Tensor, # (B, 3) - ms_grids: nn.ParameterList, # each grid: (3*T, C, H, W) + pts: torch.Tensor, # (B, 3) + ms_grids: nn.ParameterList, # each grid: (3*T, C, H, W) rotation_matrices: torch.Tensor, # (T, 3, 3) ) -> torch.Tensor: """ @@ -305,17 +319,15 @@ def interpolate_ms_features_tilted( # Build (T, 3, B, 2) coords for planes XY, ZX, YZ in one shot. # index_select is faster and cleaner than advanced indexing with python lists. # Plane axis layout: XY=(0,1), ZX=(2,0), YZ=(1,2) - idx = torch.tensor([[0, 1], - [2, 0], - [1, 2]], device=pts.device) # (3, 2) + idx = torch.tensor([[0, 1], [2, 0], [1, 2]], device=pts.device) # (3, 2) # rotated: (T, B, 3) -> gather along last dim with idx (3, 2) # Result: (T, 3, B, 2) - coords = rotated.unsqueeze(1).expand(T, 3, B, 3).gather( - -1, idx.view(1, 3, 1, 2).expand(T, 3, B, 2) + coords = ( + rotated.unsqueeze(1).expand(T, 3, B, 3).gather(-1, idx.view(1, 3, 1, 2).expand(T, 3, B, 2)) ) # Flatten (T, 3) -> 3*T so it matches grid's first dim, and add the H_out=1 axis - coord_tensor = coords.reshape(3 * T, B, 1, 2) # (3T, B, 1, 2) + coord_tensor = coords.reshape(3 * T, B, 1, 2) # (3T, B, 1, 2) per_scale_features = [] for plane_coef in ms_grids: @@ -334,13 +346,12 @@ def interpolate_ms_features_tilted( sampled = sampled.squeeze(-1).view(T, 3, C, B).prod(dim=1) # (T, C, B) -> (B, T, C) -> (B, T*C) to concatenate rotations along feature dim - per_scale_features.append( - sampled.permute(2, 0, 1).reshape(B, T * C) - ) + per_scale_features.append(sampled.permute(2, 0, 1).reshape(B, T * C)) # Concatenate across scales -> (B, T * C * num_scales) return torch.cat(per_scale_features, dim=-1) + class KPlanesTILTED(KPlanes): """ K-Planes with T learned SO(3) rotations (TILTED). @@ -392,7 +403,6 @@ def __init__( hybrid_num_layers: int = 2, so3_param_type: str = "r9svd", ): - self._td_type = "tilted" if input_coords_dims != 3: raise NotImplementedError("KPlanesTILTED is implemented for 3D only.") @@ -427,9 +437,7 @@ def __init__( self.grids = nn.ParameterList() for res_mult in multiscale_res_multipliers: scaled_res = [int(r * res_mult) for r in resolution] - plane = nn.Parameter( - torch.empty(3 * T, M_features, scaled_res[1], scaled_res[0]) - ) + plane = nn.Parameter(torch.empty(3 * T, M_features, scaled_res[1], scaled_res[0])) nn.init.uniform_(plane, 0.1, 0.5) self.grids.append(plane) @@ -480,7 +488,7 @@ def _build_sigma_net( def get_densities(self, coords: torch.Tensor) -> torch.Tensor: pts = coords.reshape(-1, 3) - R = self.so3.as_matrix() # (T, 3, 3) + R = self.so3.as_matrix() # (T, 3, 3) features = interpolate_ms_features_tilted( pts=pts, ms_grids=self.grids, @@ -498,9 +506,9 @@ def forward(self, pts: torch.Tensor) -> torch.Tensor: def get_params(self) -> dict[str, list[nn.Parameter]]: return { - "grids": list(self.grids.parameters()), + "grids": list(self.grids.parameters()), "sigma_net": list(self.sigma_net.parameters()), - "so3": list(self.so3.parameters()), + "so3": list(self.so3.parameters()), } @property @@ -557,7 +565,7 @@ def extra_repr(self) -> str: def set_so3_param_type(self, so3_param_type: str, init: str = "rand") -> None: """ Set the SO3 parameterization type. - + Parameters ---------- so3_param_type : str @@ -573,12 +581,14 @@ def set_so3_param_type(self, so3_param_type: str, init: str = "rand") -> None: @property def tilted(self) -> bool: return True - + + # CP Decomp for Warmup SO3 rotations + def interpolate_ms_features_cp_tilted( - pts: torch.Tensor, # (B, 3) - ms_grids: nn.ParameterList, # each grid: (3*T, C, L) — 1D lines + pts: torch.Tensor, # (B, 3) + ms_grids: nn.ParameterList, # each grid: (3*T, C, L) — 1D lines rotation_matrices: torch.Tensor, # (T, 3, 3) ) -> torch.Tensor: """ @@ -594,7 +604,7 @@ def interpolate_ms_features_cp_tilted( per_scale_features = [] for line_coef in ms_grids: # line_coef: (3T, C, L) — three 1D feature lines per transform (x, y, z) - C, L = line_coef.shape[1], line_coef.shape[2] + C, _ = line_coef.shape[1], line_coef.shape[2] # For each transform t, we need three 1D samples: at x_t, y_t, z_t. # Lay them out as (3T, B) coords, matching line_coef's first dim. @@ -606,17 +616,23 @@ def interpolate_ms_features_cp_tilted( # (3T, C, 1, L) reshape and pass 2D coords with y fixed at 0. # Simpler: use F.grid_sample with a 4D trick, or just do manual linear interp. # Here's the grid_sample way: - line_coef_4d = line_coef.unsqueeze(2) # (3T, C, 1, L) + line_coef_4d = line_coef.unsqueeze(2) # (3T, C, 1, L) # grid: need (3T, Hout=1, Wout=B, 2), with x = coord, y = 0 - grid = torch.stack([ - coords_1d, # x - torch.zeros_like(coords_1d), # y - ], dim=-1).unsqueeze(1) # (3T, 1, B, 2) + grid = torch.stack( + [ + coords_1d, # x + torch.zeros_like(coords_1d), # y + ], + dim=-1, + ).unsqueeze(1) # (3T, 1, B, 2) sampled = F.grid_sample( - line_coef_4d, grid, - align_corners=True, mode="bilinear", padding_mode="border", - ).squeeze(2) # (3T, C, B) + line_coef_4d, + grid, + align_corners=True, + mode="bilinear", + padding_mode="border", + ).squeeze(2) # (3T, C, B) # Hadamard across the 3 axes per transform: (T, 3, C, B) -> (T, C, B) sampled = sampled.view(T, 3, C, B).prod(dim=1) @@ -639,12 +655,13 @@ class CPTilted(PPLR, TensorDecompositionModel): def __init__( self, - C: int = 4, # channels per transform per scale + C: int = 4, # channels per transform per scale resolution: Sequence[int] = (128, 128, 128), multiscale_res_multipliers: Optional[Sequence[int]] = None, T: int = 4, tau_init: str = "random", density_activation: Callable = lambda x: F.softplus(x - 1), + so3_param_type: str = "r9svd", ): super().__init__() self._td_type = "cp_tilted" @@ -670,7 +687,12 @@ def __init__( nn.init.normal_(self.sigma_net.weight, std=0.01) nn.init.zeros_(self.sigma_net.bias) - self.so3 = SO3Param(T, init=tau_init) + if so3_param_type == "r9svd": + self.so3 = SO3ParamR9SVD(T, init=tau_init) + elif so3_param_type == "quat": + self.so3 = SO3ParamQuat(T, init=tau_init) + else: + raise ValueError(f"Unknown SO3 param type: {so3_param_type}") def get_densities(self, coords: torch.Tensor) -> torch.Tensor: pts = coords.reshape(-1, 3) @@ -683,9 +705,9 @@ def forward(self, pts): def get_params(self): return { - "grids": list(self.grids.parameters()), + "grids": list(self.grids.parameters()), "sigma_net": list(self.sigma_net.parameters()), - "so3": list(self.so3.parameters()), + "so3": list(self.so3.parameters()), } @property @@ -698,12 +720,10 @@ def td_type(self) -> str: def extract_tau_state(self) -> torch.Tensor: return self.so3.M.detach().clone() - + @property def tilted(self) -> bool: return True - - -KPlanesType = KPlanes | KPlanesTILTED | CPTilted \ No newline at end of file +KPlanesType = KPlanes | KPlanesTILTED | CPTilted diff --git a/src/quantem/core/ml/models/model_base.py b/src/quantem/core/ml/models/model_base.py index e1a486d7..c7ccf7aa 100644 --- a/src/quantem/core/ml/models/model_base.py +++ b/src/quantem/core/ml/models/model_base.py @@ -1,7 +1,6 @@ from abc import ABC, abstractmethod from typing import Dict -import torch import torch.nn as nn @@ -48,4 +47,4 @@ class PlanarDecompositionModel(TensorDecompositionModel): grids: nn.ParameterList tilted: bool - resolution: list[int] \ No newline at end of file + resolution: list[int] diff --git a/src/quantem/core/ml/models/so3params.py b/src/quantem/core/ml/models/so3params.py index 14f60867..6569ec93 100644 --- a/src/quantem/core/ml/models/so3params.py +++ b/src/quantem/core/ml/models/so3params.py @@ -9,51 +9,52 @@ # --------------------------------------------------------------------------- # SO(3) quaternion parameter module # --------------------------------------------------------------------------- - + + class SO3ParamQuat(nn.Module): """ Stores T unit quaternions as learnable parameters in R^4 and normalises them on every call to `as_matrix()`. - + Quaternion convention: [x, y, z, w] (scalar-last, same as scipy). - + Initialisation -------------- "random" – uniform sampling over SO(3) via Shoemake's method. "identity" – all rotations start as the identity (good for fine-tuning). """ - + def __init__(self, T: int, init: str = "random"): super().__init__() if T < 1: raise ValueError(f"T must be >= 1, got {T}") - quats = self._init_quaternions(T, init) # (T, 4) + quats = self._init_quaternions(T, init) # (T, 4) self.quats = nn.Parameter(quats) - + # ------------------------------------------------------------------ # Initialisers # ------------------------------------------------------------------ - + @staticmethod def _shoemake_sample(T: int) -> torch.Tensor: """Uniform SO(3) sampling via Shoemake (1992). Returns (T, 4) [x,y,z,w].""" u = torch.rand(T, 3) sqrt1_u0 = torch.sqrt(1.0 - u[:, 0]) - sqrt_u0 = torch.sqrt(u[:, 0]) - two_pi = 2.0 * math.pi + sqrt_u0 = torch.sqrt(u[:, 0]) + two_pi = 2.0 * math.pi x = sqrt1_u0 * torch.sin(two_pi * u[:, 1]) y = sqrt1_u0 * torch.cos(two_pi * u[:, 1]) - z = sqrt_u0 * torch.sin(two_pi * u[:, 2]) - w = sqrt_u0 * torch.cos(two_pi * u[:, 2]) - return torch.stack([x, y, z, w], dim=-1) # (T, 4) - + z = sqrt_u0 * torch.sin(two_pi * u[:, 2]) + w = sqrt_u0 * torch.cos(two_pi * u[:, 2]) + return torch.stack([x, y, z, w], dim=-1) # (T, 4) + @staticmethod def _identity(T: int) -> torch.Tensor: """All-identity rotations: [0,0,0,1] * T.""" q = torch.zeros(T, 4) q[:, 3] = 1.0 return q - + @classmethod def _init_quaternions(cls, T: int, init: str) -> torch.Tensor: if init == "random": @@ -62,38 +63,47 @@ def _init_quaternions(cls, T: int, init: str) -> torch.Tensor: return cls._identity(T) else: raise ValueError(f"Unknown init '{init}'; choose 'random' or 'identity'.") - + # ------------------------------------------------------------------ # Forward helpers # ------------------------------------------------------------------ - + def normalized(self) -> torch.Tensor: """Returns (T, 4) unit quaternions.""" return F.normalize(self.quats, p=2, dim=-1) - + def as_matrix(self) -> torch.Tensor: """ Converts the T stored quaternions to (T, 3, 3) rotation matrices. - + Uses the standard formula; no trig, just multiplications. """ - q = self.normalized() # (T, 4) [x, y, z, w] + q = self.normalized() # (T, 4) [x, y, z, w] x, y, z, w = q.unbind(dim=-1) # each (T,) - + # Precompute products - xx, yy, zz = x*x, y*y, z*z - xy, xz, yz = x*y, x*z, y*z - wx, wy, wz = w*x, w*y, w*z - + xx, yy, zz = x * x, y * y, z * z + xy, xz, yz = x * y, x * z, y * z + wx, wy, wz = w * x, w * y, w * z + # Row-major: R[i,j] - R = torch.stack([ - 1 - 2*(yy + zz), 2*(xy - wz), 2*(xz + wy), - 2*(xy + wz), 1 - 2*(xx + zz), 2*(yz - wx), - 2*(xz - wy), 2*(yz + wx), 1 - 2*(xx + yy), - ], dim=-1).reshape(-1, 3, 3) # (T, 3, 3) - + R = torch.stack( + [ + 1 - 2 * (yy + zz), + 2 * (xy - wz), + 2 * (xz + wy), + 2 * (xy + wz), + 1 - 2 * (xx + zz), + 2 * (yz - wx), + 2 * (xz - wy), + 2 * (yz + wx), + 1 - 2 * (xx + yy), + ], + dim=-1, + ).reshape(-1, 3, 3) # (T, 3, 3) + return R - + def extra_repr(self) -> str: return f"T={self.quats.shape[0]}" @@ -115,16 +125,14 @@ def __init__(self, T: int, init: str = "random"): M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) else: raise ValueError(f"Unknown init '{init}'") - self.M = nn.Parameter(M) # (T, 3, 3) + self.M = nn.Parameter(M) # (T, 3, 3) def as_matrix(self) -> torch.Tensor: """Projects each M to SO(3) via SVD. Returns (T, 3, 3).""" - - U, _, Vh = torch.linalg.svd(self.M) # U: (T,3,3), Vh: (T,3,3) + U, _, Vh = torch.linalg.svd(self.M) # U: (T,3,3), Vh: (T,3,3) # Fix reflections: det(U Vh) must be +1 - d = torch.det(U @ Vh) # (T,) + d = torch.det(U @ Vh) # (T,) diag = torch.ones(self.M.shape[0], 3, device=self.M.device, dtype=self.M.dtype) - diag[:, 2] = d # multiply last singular vector by sign - return U @ (diag.unsqueeze(-1) * Vh) # (T, 3, 3) - + diag[:, 2] = d # multiply last singular vector by sign + return U @ (diag.unsqueeze(-1) * Vh) # (T, 3, 3) diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index 4c97181a..b5053a4c 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -1,7 +1,7 @@ import textwrap from abc import abstractmethod from dataclasses import dataclass -from typing import TYPE_CHECKING, Generator, Iterator, Literal, Sequence +from typing import TYPE_CHECKING, Any, Generator, Iterable, Literal from quantem.core import config @@ -581,11 +581,11 @@ def scheduler_params(self, params: SchedulerType | dict): @abstractmethod def get_optimization_parameters( self, - ) -> "torch.Tensor | Sequence[torch.Tensor] | Iterator[torch.Tensor]": + ) -> "Iterable[torch.Tensor] | Iterable[dict[str, Any]]": """ Get the parameters that should be optimized for this model. This could be replaced with just module.parameters(), but this allows for flexibility - in the future to allow for per parameter LRs. + in the future to allow for per parameter LRs. # NOTE: Cl 4/27/26 updated to iterable type-hint. """ raise NotImplementedError("Subclasses must implement get_optimization_parameters") @@ -639,16 +639,17 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: optimizer_cls = self._optimizer_class_for(self._optimizer_params) self._optimizer = optimizer_cls(params, **self._optimizer_params.params()) - def _optimizer_class_for(self, opt_params) -> type[torch.optim.Optimizer]: match opt_params: - case OptimizerParams.Adam(): return torch.optim.Adam - case OptimizerParams.AdamW(): return torch.optim.AdamW - case OptimizerParams.SGD(): return torch.optim.SGD + case OptimizerParams.Adam(): + return torch.optim.Adam + case OptimizerParams.AdamW(): + return torch.optim.AdamW + case OptimizerParams.SGD(): + return torch.optim.SGD case _: raise NotImplementedError(f"Unknown optimizer type: {opt_params}") - def set_scheduler( self, scheduler_params: SchedulerType | dict | None = None, num_iter: int | None = None ) -> None: diff --git a/src/quantem/core/visualization/visualization.py b/src/quantem/core/visualization/visualization.py index 77f647b4..e252caa6 100644 --- a/src/quantem/core/visualization/visualization.py +++ b/src/quantem/core/visualization/visualization.py @@ -40,10 +40,7 @@ # There might be a cleaner way to do this, but better to have it here than in the functions NormInputCell: TypeAlias = NormalizationConfig | ShowParams.Norm | dict | str Show2dNormInput: TypeAlias = ( - NormInputCell - | None - | Sequence[NormInputCell] - | Sequence[Sequence[NormInputCell]] + NormInputCell | None | Sequence[NormInputCell] | Sequence[Sequence[NormInputCell]] ) ScalebarInputCell: TypeAlias = ScalebarConfig | ShowParams.Scalebar | dict | bool | None @@ -57,7 +54,7 @@ | Sequence[Sequence[ScalebarInputCell]] ) -CmapType: TypeAlias = str | colors.Colormap +CmapType: TypeAlias = str | colors.Colormap def _show_2d_array( diff --git a/src/quantem/diffractive_imaging/ptychography_visualizations.py b/src/quantem/diffractive_imaging/ptychography_visualizations.py index fe8f84bf..8975df02 100644 --- a/src/quantem/diffractive_imaging/ptychography_visualizations.py +++ b/src/quantem/diffractive_imaging/ptychography_visualizations.py @@ -1,4 +1,3 @@ - import warnings from typing import Any, Literal @@ -891,6 +890,7 @@ def show_scan_positions( if conv_angle is not None and energy is not None: from quantem.core.utils.utils import electron_wavelength_angstrom + wavelength = electron_wavelength_angstrom(energy) conv_angle_rad = conv_angle * 1e-3 # For defocused probe: radius ≈ |defocus| * convergence_angle + diffraction_limit diff --git a/src/quantem/imaging/drift.py b/src/quantem/imaging/drift.py index 424e18e6..ba29e417 100644 --- a/src/quantem/imaging/drift.py +++ b/src/quantem/imaging/drift.py @@ -1,9 +1,9 @@ +import warnings from collections.abc import Sequence from typing import List, Optional, Union import matplotlib.pyplot as plt import numpy as np -import warnings from numpy.typing import NDArray from scipy.interpolate import interp1d from scipy.ndimage import distance_transform_edt, gaussian_filter diff --git a/src/quantem/tomography/dataset_models.py b/src/quantem/tomography/dataset_models.py index e3b61377..24f0f775 100644 --- a/src/quantem/tomography/dataset_models.py +++ b/src/quantem/tomography/dataset_models.py @@ -649,11 +649,14 @@ def save_parameters(self, path: str): """ Saves the learned parameters to a file. """ - torch.save({ - "z1": self._z1_params.detach().cpu(), - "z3": self._z3_params.detach().cpu(), - "shifts": self._shifts_params.detach().cpu(), - }, path) + torch.save( + { + "z1": self._z1_params.detach().cpu(), + "z3": self._z3_params.detach().cpu(), + "shifts": self._shifts_params.detach().cpu(), + }, + path, + ) def load_parameters(self, path: str): """ diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 2bc8fa4a..8f254533 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -1,7 +1,7 @@ from abc import abstractmethod from copy import deepcopy from dataclasses import dataclass -from typing import Any, Callable, Generator +from typing import Any, Callable, Generator, Optional import numpy as np import torch @@ -14,11 +14,11 @@ from quantem.core.ml.constraints import BaseConstraints, Constraints from quantem.core.ml.ddp import DDPMixin from quantem.core.ml.loss_functions import get_loss_module -from quantem.core.ml.models.model_base import PPLR, PlanarDecompositionModel +from quantem.core.ml.models.model_base import PlanarDecompositionModel from quantem.core.ml.optimizer_mixin import OptimizerMixin, OptimizerType from quantem.core.utils.rng import RNGMixin from quantem.tomography.dataset_models import TomographyINRPretrainDataset -from quantem.tomography.tomography import ReconstructionContext as ctx +from quantem.tomography.tomography import ReconstructionContext class ObjConstraintParams: @@ -128,7 +128,7 @@ class ObjTensorDecompConstraints(Constraints): shrinkage: float = 0.0 tv_vol: float = 0.0 tv_plane: float = 0.0 - sparsity:float = 0.0 + sparsity: float = 0.0 _name: str = "obj_tensor_decomp" soft_constraint_keys = ["tv_vol", "tv_plane", "sparsity"] @@ -192,7 +192,7 @@ def parse_dict( ObjConstraintsType = ( - ObjConstraintParams.ObjPixelatedConstraints + ObjConstraintParams.ObjPixelatedConstraints | ObjConstraintParams.ObjINRConstraints | ObjConstraintParams.ObjTensorDecompConstraints ) @@ -204,6 +204,7 @@ def _unwrap(model: nn.Module | nn.parallel.DistributedDataParallel) -> PlanarDec return model.module return model + class ObjectBase(AutoSerialize, nn.Module, RNGMixin, OptimizerMixin): DEFAULT_LRS = { "object": 8e-6, @@ -212,6 +213,7 @@ class ObjectBase(AutoSerialize, nn.Module, RNGMixin, OptimizerMixin): """ Base class for all ObjectModels to inherit from. """ + def __init__( self, shape: tuple[int, int, int], # pyright: ignore[reportRedeclaration] @@ -231,91 +233,92 @@ def __init__( # --- Instantiation ---- - # --- Properties --- - @property - def shape(self) -> tuple[int, int, int]: - """ - Shape of the object (x, y, z). - """ - return self._shape - - @shape.setter - def shape(self, new_shape: tuple[int, int, int]): - self._shape = new_shape - - @property - def obj(self) -> torch.Tensor: - """ - Returns the object, should be implemented in subclasses. - """ - raise NotImplementedError - - @property - def model(self) -> nn.Module: - """ - Returns the model, should be implemented in subclasses. - """ - raise NotImplementedError - - @abstractmethod - def dtype(self) -> torch.dtype: - """ - Returns the dtype of the object. - """ - raise NotImplementedError - - @abstractmethod - def forward(self, *args, **kwargs) -> torch.Tensor: - """ - Forward pass, should be implemented in subclasses. Note for any nn.Module this is - a required method. - """ - raise NotImplementedError - - @abstractmethod - def reset(self) -> None: - """ - Reset the object, should be implemented in subclasses. - """ - raise NotImplementedError - - @property - def params(self) -> Generator[torch.nn.Parameter, None, None]: - """ - Get the parameters that should be optimized for this model. - - Should be implemented in subclasses. - """ - raise NotImplementedError - - # --- Helper Functions --- - def get_optimization_parameters(self) -> list[nn.Parameter]: - """ - Get the parameters that should be optimized for this model. - """ - return list(self.params) - - @abstractmethod # Each subclass should implement this. - def to(self, *args, **kwargs): - """ - Move the object to a device - """ - - raise NotImplementedError + # --- Properties --- + @property + def shape(self) -> tuple[int, int, int]: + """ + Shape of the object (x, y, z). + """ + return self._shape + + @shape.setter + def shape(self, new_shape: tuple[int, int, int]): + self._shape = new_shape + + @property + def obj(self) -> torch.Tensor: + """ + Returns the object, should be implemented in subclasses. + """ + raise NotImplementedError + + @property + def model(self) -> nn.Module: + """ + Returns the model, should be implemented in subclasses. + """ + raise NotImplementedError + + @abstractmethod + def dtype(self) -> torch.dtype: + """ + Returns the dtype of the object. + """ + raise NotImplementedError + + @abstractmethod + def forward(self, coords: Optional[torch.Tensor] = None) -> torch.Tensor: + """ + Forward pass, should be implemented in subclasses. Note for any nn.Module this is + a required method. + """ + raise NotImplementedError + + @abstractmethod + def reset(self) -> None: + """ + Reset the object, should be implemented in subclasses. + """ + raise NotImplementedError + + @property + def params(self) -> Generator[torch.nn.Parameter, None, None]: + """ + Get the parameters that should be optimized for this model. + + Should be implemented in subclasses. + """ + raise NotImplementedError + + # --- Helper Functions --- + def get_optimization_parameters(self) -> list[nn.Parameter] | list[dict[str, Any]]: + """ + Get the parameters that should be optimized for this model. + """ + return list(self.params) + + @abstractmethod # Each subclass should implement this. + def to(self, device: str | torch.device): + """ + Move the object to a device + """ + + raise NotImplementedError + class ObjectConstraints(BaseConstraints, ObjectBase): # TODO: Ask Arthur why we still need this def __init__(self, *args, **kwargs): super().__init__(*args, **kwargs) @abstractmethod - def get_tv_loss(self, **kwargs) -> torch.Tensor: + def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: """ Get the TV loss for the object model. Must be implemented in each subclass. """ raise NotImplementedError -class ObjectPixelated(ObjectConstraints): +class ObjectPixelated(ObjectConstraints): """ Object model for pixelated objects. @@ -382,14 +385,6 @@ def obj(self, obj: torch.Tensor): def obj_view(self) -> np.ndarray: return self.obj.cpu().unsqueeze(0).numpy() - @property - def shape(self) -> tuple[int, int, int]: - return self._shape - - @shape.setter - def shape(self, shape: tuple[int, int, int]): - self._shape = shape - @property def soft_loss(self) -> torch.Tensor: return self.apply_soft_constraints(self._obj) @@ -424,30 +419,32 @@ def apply_hard_constraints( # TODO: Need to implement the other hard constraints: Fourier Filter and Circular Mask. return obj2 - def apply_soft_constraints(self, obj: torch.Tensor) -> torch.Tensor: - soft_loss = torch.tensor(0.0, device=obj.device, dtype=obj.dtype, requires_grad=True) + def apply_soft_constraints(self, ctx: ReconstructionContext) -> torch.Tensor: + assert ctx.obj is not None, "ObjectPixelated requires ctx.obj to be set" + soft_loss = torch.tensor(0.0, device=ctx.obj.device, dtype=ctx.obj.dtype, requires_grad=True) if self.constraints.tv_vol > 0: tv_loss = self.get_tv_loss( - obj.unsqueeze(0).unsqueeze(0), tv_weight=self.constraints.tv_vol + ctx ) soft_loss += tv_loss return soft_loss # --- Forward method --- - def forward(self, dummy_input=None) -> torch.Tensor: + def forward(self, coords=None) -> torch.Tensor: return self.obj # --- Defining the TV loss --- - def get_tv_loss(self, obj: torch.Tensor, tv_weight: float = 1e-3) -> torch.Tensor: # pyright: ignore[reportIncompatibleMethodOverride] -> get_tv_loss has different arguments depending on the object. - tv_d = torch.pow(obj[:, :, 1:, :, :] - obj[:, :, :-1, :, :], 2).sum() - tv_h = torch.pow(obj[:, :, :, 1:, :] - obj[:, :, :, :-1, :], 2).sum() - tv_w = torch.pow(obj[:, :, :, :, 1:] - obj[:, :, :, :, :-1], 2).sum() + def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: + assert ctx.obj is not None, "ObjectPixelated requires ctx.obj to be set" + tv_d = torch.pow(ctx.obj[:, :, 1:, :, :] - ctx.obj[:, :, :-1, :, :], 2).sum() + tv_h = torch.pow(ctx.obj[:, :, :, 1:, :] - ctx.obj[:, :, :, :-1, :], 2).sum() + tv_w = torch.pow(ctx.obj[:, :, :, :, 1:] - ctx.obj[:, :, :, :, :-1], 2).sum() tv_loss = tv_d + tv_h + tv_w - return tv_loss * tv_weight / (torch.prod(torch.tensor(obj.shape))) + return tv_loss * self.constraints.tv_vol / (torch.prod(torch.tensor(obj.shape))) # --- Helper Functions --- - def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleMethodOverride] -> better to do this device change + def to(self, device: str | torch.device): if isinstance(device, str): device = torch.device(device) self._device = device @@ -455,8 +452,10 @@ def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleM self.reconnect_optimizer_to_parameters() return self + class ObjectINR(ObjectConstraints, DDPMixin): DEFAULT_CONSTRAINTS = ObjConstraintParams.ObjINRConstraints() + def __init__( self, shape: tuple[int, int, int], @@ -884,8 +883,10 @@ def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleM self.distribute_model(self._model) self.reconnect_optimizer_to_parameters() + class ObjectTensorDecomp(ObjectINR): DEFAULT_CONSTRAINTS = ObjConstraintParams.ObjTensorDecompConstraints() + def __init__( self, shape: tuple[int, int, int], @@ -902,7 +903,9 @@ def __init__( ) self._pretrain_losses = [] self._pretrain_lrs = [] - self.constraints: ObjConstraintParams.ObjTensorDecompConstraints = self.DEFAULT_CONSTRAINTS.copy() + self.constraints: ObjConstraintParams.ObjTensorDecompConstraints = ( + self.DEFAULT_CONSTRAINTS.copy() + ) # Register the network submodule (important: real nn.Module attribute) if model is not None: self.setup_distributed(device=device) @@ -935,7 +938,6 @@ def apply_soft_constraints( all_densities: torch.Tensor, pred: torch.Tensor, ) -> torch.Tensor: - soft_loss = torch.tensor(0.0, device=pred.device) if self.constraints.tv_vol > 0: soft_loss += self.get_tv_loss(coords, pred) @@ -949,28 +951,26 @@ def apply_soft_constraints( # TV Losses def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: - tv_loss = torch.tensor(0.0, device=pred.device) tv_loss += self._get_plane_tv_loss() tv_loss += self.get_volume_tv_loss(coords) return tv_loss - def _get_plane_tv_loss(self) -> torch.Tensor: is_tilted = self.model.tilted per_level = [] - + model = _unwrap(self.model) for p in model.grids: # p: (3*T, C, H, W) for TILTED, (3, C, H, W) for KPlanes dh = (p[:, :, 1:, :] - p[:, :, :-1, :]).pow(2).mean(dim=(1, 2, 3)) dw = (p[:, :, :, 1:] - p[:, :, :, :-1]).pow(2).mean(dim=(1, 2, 3)) - per_plane = dh + dw # (3*T,) or (3,) + per_plane = dh + dw # (3*T,) or (3,) if is_tilted: T = self.model.T - per_rotation = per_plane.view(T, 3).sum(dim=1) # sum 3 planes per rotation - level_tv = per_rotation.mean() # avg across rotations + per_rotation = per_plane.view(T, 3).sum(dim=1) # sum 3 planes per rotation + level_tv = per_rotation.mean() # avg across rotations else: level_tv = per_plane.sum() @@ -978,7 +978,6 @@ def _get_plane_tv_loss(self) -> torch.Tensor: return self.constraints.tv_plane * torch.stack(per_level).sum() - def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: """ Isotropic volume TV via finite differences. Same form as the autograd @@ -987,7 +986,7 @@ def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: """ num_tv_samples = min(10_000, coords.shape[0]) tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] - tv_coords = coords[tv_indices] # (N, 3) + tv_coords = coords[tv_indices] # (N, 3) model = _unwrap(self.model) h = 2.0 / min(model.resolution) @@ -996,7 +995,7 @@ def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: if isinstance(pred, tuple): pred = pred[0] if pred.dim() == 1: - pred = pred.unsqueeze(-1) # (N, 1) + pred = pred.unsqueeze(-1) # (N, 1) grads = [] for axis in range(3): @@ -1007,10 +1006,10 @@ def get_volume_tv_loss(self, coords: torch.Tensor) -> torch.Tensor: shifted_pred = shifted_pred[0] if shifted_pred.dim() == 1: shifted_pred = shifted_pred.unsqueeze(-1) - grads.append((shifted_pred - pred) / h) # (N, 1) + grads.append((shifted_pred - pred) / h) # (N, 1) - grad_stack = torch.stack(grads, dim=-1) # (N, C, 3) - grad_norm = torch.norm(grad_stack, dim=-1) # (N, C) + grad_stack = torch.stack(grads, dim=-1) # (N, C, 3) + grad_norm = torch.norm(grad_stack, dim=-1) # (N, C) return self.constraints.tv_vol * grad_norm.mean() @@ -1032,21 +1031,19 @@ def params(self) -> Generator[torch.nn.Parameter, None, None]: """ Returns the optimization parameters, here we also check if PPLR is used and return the appropriate parameters. """ - + return self.model.parameters() # type: ignore[attr-defined] def get_optimization_parameters(self) -> list[nn.Parameter] | list[dict[str, Any]]: - - model = _unwrap (self.model) + model = _unwrap(self.model) return [ { - "params": model.get_params()[key], + "params": model.get_params()[key], **self.optimizer_params[key].params(), } for key in model.param_keys ] - # --- Optimizer Mixin Overloads in the case of PPLR --- @property @@ -1060,11 +1057,13 @@ def optimizer_params(self, params: OptimizerType | dict[str, OptimizerType] | di if not isinstance(params, dict): raise TypeError(f"optimizer parameters must be a dict for PPLR, got {type(params)}") - + object_params = params - + if set(object_params.keys()) != set(self.model.param_keys): - raise ValueError(f"optimizer parameters keys must match PPLR param_keys, got {object_params.keys()} != {self.model.param_keys}") + raise ValueError( + f"optimizer parameters keys must match PPLR param_keys, got {object_params.keys()} != {self.model.param_keys}" + ) params = {} for key, value in object_params.items(): @@ -1073,31 +1072,33 @@ def optimizer_params(self, params: OptimizerType | dict[str, OptimizerType] | di elif isinstance(value, OptimizerType): params[key] = value else: - raise TypeError(f"optimizer parameters must be a dict or OptimizerType, got {type(value)}") + raise TypeError( + f"optimizer parameters must be a dict or OptimizerType, got {type(value)}" + ) self._optimizer_params = params def reconnect_optimizer_to_parameters(self) -> None: - if self.optimizer is None: return - + current_params = self.get_optimization_parameters() - optimizable_params = [ - p for p in current_params - if isinstance(p['params'][0], torch.Tensor) and p['params'][0].is_leaf + p + for p in current_params + if isinstance(p["params"][0], torch.Tensor) and p["params"][0].is_leaf ] - if not optimizable_params: - raise ValueError(f"Shouldn't be getting here! No optimizable parameters found for {self.__class__.__name__}.") - + raise ValueError( + f"Shouldn't be getting here! No optimizable parameters found for {self.__class__.__name__}." + ) + for p in optimizable_params: print(f"Setting requires_grad for parameter: {p}") - p['params'][0].requires_grad_(True) - + p["params"][0].requires_grad_(True) + assert self._optimizer is not None # Preserve optimizer states and param_group settings old_state = self._optimizer.state.copy() @@ -1132,7 +1133,9 @@ def reconnect_optimizer_to_parameters(self) -> None: self._scheduler.optimizer = self._optimizer def pretrain(self) -> None: - raise NotImplementedError("Tensor decomposition pretraining is not usually required, and for TILTED there is a two-phase warmup approach.") - + raise NotImplementedError( + "Tensor decomposition pretraining is not usually required, and for TILTED there is a two-phase warmup approach." + ) + ObjectModelType = ObjectPixelated | ObjectINR diff --git a/src/quantem/tomography/tomography.py b/src/quantem/tomography/tomography.py index f21a30d1..899f1a1d 100644 --- a/src/quantem/tomography/tomography.py +++ b/src/quantem/tomography/tomography.py @@ -182,7 +182,9 @@ def reconstruct( consistency_loss = torch.tensor(0.0, device=self.device) total_loss = torch.tensor(0.0, device=self.device) epoch_soft_constraint_loss = torch.tensor(0.0, device=self.device) - if isinstance(self.obj_model, ObjectINR) or isinstance(self.obj_model, ObjectTensorDecomp): + if isinstance(self.obj_model, ObjectINR) or isinstance( + self.obj_model, ObjectTensorDecomp + ): self.obj_model.model.train() else: raise NotImplementedError( @@ -217,7 +219,9 @@ def reconstruct( ) pred = integrated_densities.float() - soft_constraints_loss = self.obj_model.apply_soft_constraints(all_coords, all_densities, pred) + soft_constraints_loss = self.obj_model.apply_soft_constraints( + all_coords, all_densities, pred + ) target = batch["target_value"].to(self.device, non_blocking=True).float() @@ -243,7 +247,7 @@ def reconstruct( R_now = self.obj_model.model.so3.as_matrix().detach() # Cumulative angular change per rotation over the last 20 iters. # trace(R_prev^T R_now) = 1 + 2*cos(theta), so theta = acos((trace - 1) / 2). - rel_trace = torch.einsum('tij,tij->t', prev_R, R_now) + rel_trace = torch.einsum("tij,tij->t", prev_R, R_now) angle = torch.acos(((rel_trace - 1) / 2).clamp(-1, 1)) # (T,) radians angle_deg = torch.rad2deg(angle) per_tau_str = ", ".join(f"{a:.2f}°" for a in angle_deg.tolist()) @@ -636,10 +640,10 @@ class ReconstructionContext: Subclasses will pick whatever parameter they need - Pixelated reads ".volume" - INR reads ".coords" and recomputes via the model. - - TEnsorDEcomp reads ".coords" and ".pred" (and ".all densities") + - TensorDecomp reads ".coords" and ".pred" (and ".all densities") """ coords: Optional[torch.Tensor] = None pred: Optional[torch.Tensor] = None all_densities: Optional[torch.Tensor] = None - volume: Optional[torch.Tensor] = None \ No newline at end of file + obj: Optional[torch.Tensor] = None diff --git a/src/quantem/tomography/tomography_opt.py b/src/quantem/tomography/tomography_opt.py index 0f8c44be..c75de1e3 100644 --- a/src/quantem/tomography/tomography_opt.py +++ b/src/quantem/tomography/tomography_opt.py @@ -2,7 +2,7 @@ import torch -from quantem.core.ml.optimizer_mixin import OptimizerParams, OptimizerType, SchedulerType +from quantem.core.ml.optimizer_mixin import OptimizerType, SchedulerType from quantem.tomography.tomography_base import TomographyBase diff --git a/tests/datastructures/test_dataset3d_show.py b/tests/datastructures/test_dataset3d_show.py index 27c18f41..7938c66f 100644 --- a/tests/datastructures/test_dataset3d_show.py +++ b/tests/datastructures/test_dataset3d_show.py @@ -31,16 +31,19 @@ def extract_frame_indices_from_figure(fig): class TestShowInputValidation: """Test that invalid inputs raise clear errors.""" - @pytest.mark.parametrize("kwargs,match", [ - ({"step": 0}, "cannot be zero"), - ({"start": 100}, "out of bounds"), - ({"start": -100}, "out of bounds"), - ({"start": 5, "end": 5}, "No frames to display"), - ({"ncols": 0}, "ncols must be >= 1"), - ({"ncols": -1}, "ncols must be >= 1"), - ({"max": 0}, "max must be >= 1"), - ({"max": -1}, "max must be >= 1"), - ]) + @pytest.mark.parametrize( + "kwargs,match", + [ + ({"step": 0}, "cannot be zero"), + ({"start": 100}, "out of bounds"), + ({"start": -100}, "out of bounds"), + ({"start": 5, "end": 5}, "No frames to display"), + ({"ncols": 0}, "ncols must be >= 1"), + ({"ncols": -1}, "ncols must be >= 1"), + ({"max": 0}, "max must be >= 1"), + ({"max": -1}, "max must be >= 1"), + ], + ) def test_raises_value_error(self, dataset_with_10_frames, kwargs, match): with pytest.raises(ValueError, match=match): dataset_with_10_frames.show(**kwargs) @@ -49,39 +52,44 @@ def test_raises_value_error(self, dataset_with_10_frames, kwargs, match): class TestShowFrameSelection: """Test frame selection with start, end, step, max combinations.""" - @pytest.mark.parametrize("kwargs,expected_indices", [ - ({}, list(range(20))), - ({"max": 5}, [0, 1, 2, 3, 4]), - ({"max": None}, list(range(100))), - ({"start": 90}, list(range(90, 100))), - ({"start": 95, "max": 3}, [95, 96, 97]), - ]) + @pytest.mark.parametrize( + "kwargs,expected_indices", + [ + ({}, list(range(20))), + ({"max": 5}, [0, 1, 2, 3, 4]), + ({"max": None}, list(range(100))), + ({"start": 90}, list(range(90, 100))), + ({"start": 95, "max": 3}, [95, 96, 97]), + ], + ) def test_large_dataset(self, dataset_with_100_frames, kwargs, expected_indices): fig, _ = dataset_with_100_frames.show(returnfig=True, **kwargs) assert extract_frame_indices_from_figure(fig) == expected_indices plt.close(fig) - @pytest.mark.parametrize("kwargs,expected_indices", [ - # Default shows all frames (< max) - ({}, list(range(10))), - # Start and end - ({"start": 5}, [5, 6, 7, 8, 9]), - ({"end": 5}, [0, 1, 2, 3, 4]), - # Step - ({"step": 2}, [0, 2, 4, 6, 8]), - ({"step": 3}, [0, 3, 6, 9]), - ({"start": 2, "end": 8, "step": 2}, [2, 4, 6]), - # Negative start index - ({"start": -1, "max": 1}, [9]), - ({"start": -3, "max": 2}, [7, 8]), - # Negative step (reverse order) - ({"start": 9, "step": -1}, [9, 8, 7, 6, 5, 4, 3, 2, 1, 0]), - ({"start": 9, "end": 4, "step": -1}, [9, 8, 7, 6, 5]), - ({"start": 9, "step": -2}, [9, 7, 5, 3, 1]), - ({"start": 9, "step": -1, "max": 3}, [9, 8, 7]), - ]) + @pytest.mark.parametrize( + "kwargs,expected_indices", + [ + # Default shows all frames (< max) + ({}, list(range(10))), + # Start and end + ({"start": 5}, [5, 6, 7, 8, 9]), + ({"end": 5}, [0, 1, 2, 3, 4]), + # Step + ({"step": 2}, [0, 2, 4, 6, 8]), + ({"step": 3}, [0, 3, 6, 9]), + ({"start": 2, "end": 8, "step": 2}, [2, 4, 6]), + # Negative start index + ({"start": -1, "max": 1}, [9]), + ({"start": -3, "max": 2}, [7, 8]), + # Negative step (reverse order) + ({"start": 9, "step": -1}, [9, 8, 7, 6, 5, 4, 3, 2, 1, 0]), + ({"start": 9, "end": 4, "step": -1}, [9, 8, 7, 6, 5]), + ({"start": 9, "step": -2}, [9, 7, 5, 3, 1]), + ({"start": 9, "step": -1, "max": 3}, [9, 8, 7]), + ], + ) def test_small_dataset(self, dataset_with_10_frames, kwargs, expected_indices): fig, _ = dataset_with_10_frames.show(returnfig=True, **kwargs) assert extract_frame_indices_from_figure(fig) == expected_indices plt.close(fig) - From a061845add3789341bf635cc66cf0867398b05d9 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 27 Apr 2026 11:24:01 -0700 Subject: [PATCH 028/140] Added pyrightconfig.json to gitignore, PrivateImportUsage error annoying --- .gitignore | 3 +++ src/quantem/tomography/object_models.py | 17 +++++++++-------- 2 files changed, 12 insertions(+), 8 deletions(-) diff --git a/.gitignore b/.gitignore index d87d85c8..a66c803d 100644 --- a/.gitignore +++ b/.gitignore @@ -167,6 +167,9 @@ cython_debug/ # option (not recommended) you can uncomment the following to ignore the entire idea folder. #.idea/ +# BasedPyRight Config +pyrightconfig.json + # Ruff stuff: .ruff_cache/ diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 8f254533..5d5d8b1e 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -260,6 +260,7 @@ def model(self) -> nn.Module: raise NotImplementedError @abstractmethod + @property def dtype(self) -> torch.dtype: """ Returns the dtype of the object. @@ -385,9 +386,9 @@ def obj(self, obj: torch.Tensor): def obj_view(self) -> np.ndarray: return self.obj.cpu().unsqueeze(0).numpy() - @property - def soft_loss(self) -> torch.Tensor: - return self.apply_soft_constraints(self._obj) + # @property + # def soft_loss(self) -> torch.Tensor: + # return self.apply_soft_constraints(self._obj) @property def name(self) -> str: @@ -421,11 +422,11 @@ def apply_hard_constraints( def apply_soft_constraints(self, ctx: ReconstructionContext) -> torch.Tensor: assert ctx.obj is not None, "ObjectPixelated requires ctx.obj to be set" - soft_loss = torch.tensor(0.0, device=ctx.obj.device, dtype=ctx.obj.dtype, requires_grad=True) + soft_loss = torch.tensor( + 0.0, device=ctx.obj.device, dtype=ctx.obj.dtype, requires_grad=True + ) if self.constraints.tv_vol > 0: - tv_loss = self.get_tv_loss( - ctx - ) + tv_loss = self.get_tv_loss(ctx) soft_loss += tv_loss return soft_loss @@ -441,7 +442,7 @@ def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: tv_w = torch.pow(ctx.obj[:, :, :, :, 1:] - ctx.obj[:, :, :, :, :-1], 2).sum() tv_loss = tv_d + tv_h + tv_w - return tv_loss * self.constraints.tv_vol / (torch.prod(torch.tensor(obj.shape))) + return tv_loss * self.constraints.tv_vol / (torch.prod(torch.tensor(ctx.obj.shape))) # --- Helper Functions --- def to(self, device: str | torch.device): From 23cfd72de885c7e86c5b992f190d9fb49518ac70 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 27 Apr 2026 11:35:35 -0700 Subject: [PATCH 029/140] ObjectINR implemented --- src/quantem/tomography/object_models.py | 103 +++++++++--------------- 1 file changed, 40 insertions(+), 63 deletions(-) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 5d5d8b1e..19c69e3e 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -259,7 +259,6 @@ def model(self) -> nn.Module: """ raise NotImplementedError - @abstractmethod @property def dtype(self) -> torch.dtype: """ @@ -537,40 +536,19 @@ def obj_view(self) -> np.ndarray: def apply_soft_constraints( self, - coords: torch.Tensor, - pred: torch.Tensor, + ctx: ReconstructionContext, ) -> torch.Tensor: - soft_loss = torch.tensor(0.0, device=pred.device) + soft_loss = torch.tensor(0.0, device=ctx.coords.device) if self.constraints.tv_vol > 0: - num_tv_samples = min(10_000, coords.shape[0]) - tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] - - tv_coords = coords[tv_indices].detach().requires_grad_(True) - tv_densities_recomputed = self.model(tv_coords) - if isinstance(tv_densities_recomputed, tuple): - tv_densities_recomputed = tv_densities_recomputed[0] - - # Ensure shape is [num_samples, num_channels] - if tv_densities_recomputed.dim() == 1: - tv_densities_recomputed = tv_densities_recomputed.unsqueeze(-1) - - # Compute gradients for each channel - grad_outputs = torch.autograd.grad( - outputs=tv_densities_recomputed, - inputs=tv_coords, - grad_outputs=torch.ones_like(tv_densities_recomputed), - create_graph=True, - )[0] # Shape: [num_samples, coord_dim] - - # Compute TV loss - gradient magnitude per sample - grad_norm = torch.norm(grad_outputs, dim=1) # Shape: [num_samples] - soft_loss += self.constraints.tv_vol * grad_norm.mean() + assert ctx.coords is not None, "coords must be provided for INR object model to compute the TV loss" + soft_loss += self.get_tv_loss(ctx) if ( isinstance(self.constraints, ObjConstraintParams.ObjINRConstraints) and self.constraints.sparsity > 0 ): # NOTE: For the linter, I must make this :) - sparsity_loss = self.constraints.sparsity * torch.norm(pred, p=1) + assert ctx.pred is not None, "pred must be provided for INR object model to compute the sparsity loss" + sparsity_loss = self.constraints.sparsity * torch.norm(ctx.pred, p=1) soft_loss += sparsity_loss return soft_loss @@ -587,6 +565,37 @@ def apply_hard_constraints(self, pred: torch.Tensor) -> torch.Tensor: return pred + # --- Define get_tv_loss --- + + def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: + """ + Compute the total variation loss for the INR model. + """ + assert ctx.coords is not None, "coords must be provided for INR object model" + num_tv_samples = min(10_000, ctx.coords.shape[0]) + tv_indices = torch.randperm(ctx.coords.shape[0], device=ctx.coords.device)[:num_tv_samples] + + tv_coords = ctx.coords[tv_indices].detach().requires_grad_(True) + tv_densities_recomputed = self.model(tv_coords) + if isinstance(tv_densities_recomputed, tuple): + tv_densities_recomputed = tv_densities_recomputed[0] + + # Ensure shape is [num_samples, num_channels] + if tv_densities_recomputed.dim() == 1: + tv_densities_recomputed = tv_densities_recomputed.unsqueeze(-1) + + # Compute gradients for each channel + grad_outputs = torch.autograd.grad( + outputs=tv_densities_recomputed, + inputs=tv_coords, + grad_outputs=torch.ones_like(tv_densities_recomputed), + create_graph=True, + )[0] # Shape: [num_samples, coord_dim] + + # Compute TV loss - gradient magnitude per sample + grad_norm = torch.norm(grad_outputs, dim=1) # Shape: [num_samples] + return self.constraints.tv_vol * grad_norm.mean() + # --- Optimization Parameters --- @property def params(self) -> Generator[torch.nn.Parameter, None, None]: @@ -625,13 +634,6 @@ def dtype(self) -> torch.dtype: # TODO: This is a temporary solution to get the dtype of the object. return torch.float32 - @property - def shape(self) -> tuple[int, int, int]: - return self._shape - - @shape.setter - def shape(self, shape: tuple[int, int, int]): - self._shape = shape # --- Helper Functions --- def rebuild_model(self): @@ -647,8 +649,10 @@ def reset(self): # --- Forward Method --- - def forward(self, coords: torch.Tensor) -> torch.Tensor: + def forward(self, coords: Optional[torch.Tensor] = None) -> torch.Tensor: """forward pass for the INR model""" + assert coords is not None, "ObjectINR.forward requires coords" + all_densities = self.model(coords) if all_densities.dim() > 1: @@ -846,33 +850,6 @@ def create_volume(self, return_vol: bool = False): self._obj = pred_full.detach().cpu() - def get_tv_loss( # pyright: ignore[reportIncompatibleMethodOverride] - self, - coords: torch.Tensor, - ) -> torch.Tensor: - tv_loss = torch.tensor(0.0, device=coords.device) - - num_tv_samples = min(10000, coords.shape[0]) - tv_indices = torch.randperm(coords.shape[0], device=coords.device)[:num_tv_samples] - - tv_coords = coords[tv_indices].detach().requires_grad_(True) - - tv_densities_recomputed = self.forward(tv_coords) - - if tv_densities_recomputed.dim() > 1: - tv_densities_recomputed = tv_densities_recomputed.squeeze(-1) - - grad_outputs = torch.autograd.grad( - outputs=tv_densities_recomputed, - inputs=tv_coords, - grad_outputs=torch.ones_like(tv_densities_recomputed), - create_graph=True, - )[0] - - grad_norm = torch.norm(grad_outputs, dim=1) - - tv_loss += self.constraints.tv_vol * grad_norm.mean() - return tv_loss def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleMethodOverride] -> better to do this device change if isinstance(device, str): From fb07d14f919d1a7f0133d51432f85d52ab089342 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 27 Apr 2026 13:34:16 -0700 Subject: [PATCH 030/140] Claude OptimizerMixin changes to account for different optimizable params. reconnect_optimizer_to_parameters, and optimizer_params changes --- src/quantem/core/ml/models/model_base.py | 2 +- src/quantem/core/ml/optimizer_mixin.py | 113 +++++++-------- src/quantem/tomography/object_models.py | 166 +++++++---------------- 3 files changed, 110 insertions(+), 171 deletions(-) diff --git a/src/quantem/core/ml/models/model_base.py b/src/quantem/core/ml/models/model_base.py index c7ccf7aa..503f61bb 100644 --- a/src/quantem/core/ml/models/model_base.py +++ b/src/quantem/core/ml/models/model_base.py @@ -37,7 +37,7 @@ class TensorDecompositionModel(nn.Module, ABC): td_type: str -class PlanarDecompositionModel(TensorDecompositionModel): +class PlanarDecompositionModel(TensorDecompositionModel, PPLR): """ Planar factored-grid models: K-Planes, K-Planes-TILTED, HexPlane, tri-planes. diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index b5053a4c..9655eb76 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -1,7 +1,7 @@ import textwrap from abc import abstractmethod from dataclasses import dataclass -from typing import TYPE_CHECKING, Any, Generator, Iterable, Literal +from typing import TYPE_CHECKING, Any, Literal from quantem.core import config @@ -536,7 +536,9 @@ def __init__(self): """Initialize the optimizer mixin.""" self._optimizer = None self._scheduler = None - self._optimizer_params: OptimizerType = OptimizerParams.NoneOptimizer() + self._optimizer_params: OptimizerType | dict[str, OptimizerType] = ( + OptimizerParams.NoneOptimizer() + ) self._scheduler_params: SchedulerType = SchedulerParams.NoneScheduler() # Don't call super().__init__() in mixin classes to avoid MRO issues @@ -551,18 +553,36 @@ def scheduler(self) -> "torch.optim.lr_scheduler.LRScheduler | None": return self._scheduler @property - def optimizer_params(self) -> OptimizerType: + def optimizer_params(self) -> OptimizerType | dict[str, OptimizerType]: """Get the optimizer parameters.""" return self._optimizer_params @optimizer_params.setter - def optimizer_params(self, params: OptimizerType | dict): - """Set the optimizer parameters.""" + def optimizer_params( + self, params: OptimizerType | dict[str, OptimizerType] | dict[str, Any] + ) -> None: + self._optimizer_params = self._normalize_optimizer_params(params) + + def _normalize_optimizer_params( + self, params: OptimizerType | dict[str, Any] + ) -> OptimizerType | dict[str, OptimizerType]: + """Normalize input. Subclasses can override to validate keys.""" + # dict-of-OptimizerType form (PPLR) + if isinstance(params, dict) and not self._is_single_optimizer_dict(params): + return { + k: v if isinstance(v, OptimizerType) else OptimizerParams.parse_dict(d=v) + for k, v in params.items() + } + # Single optimizer form (with dict shorthand like {"name": "adam", "lr": 1e-3}) if isinstance(params, dict): params = OptimizerParams.parse_dict(d=params) if not isinstance(params, OptimizerType): - raise TypeError(f"optimizer parameters must be a OptimizerType, got {type(params)}") - self._optimizer_params = params + raise TypeError(f"optimizer_params must be OptimizerType or dict, got {type(params)}") + return params + + @staticmethod + def _is_single_optimizer_dict(d: dict) -> bool: + return "type" in d or "name" in d @property def scheduler_params(self) -> SchedulerType: @@ -581,7 +601,7 @@ def scheduler_params(self, params: SchedulerType | dict): @abstractmethod def get_optimization_parameters( self, - ) -> "Iterable[torch.Tensor] | Iterable[dict[str, Any]]": + ) -> "list[dict[str, Any]]": """ Get the parameters that should be optimized for this model. This could be replaced with just module.parameters(), but this allows for flexibility @@ -606,16 +626,11 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: self.remove_optimizer() return - params = self.get_optimization_parameters() - if isinstance(params, torch.Tensor): - params = [params] - elif isinstance(params, Generator): - params = list(params) + params = self.get_optimization_parameters() # always list[dict] # Ensure parameters require gradients for group in params: - tensors = group["params"] if isinstance(group, dict) else [group] - for p in tensors: + for p in group["params"]: p.requires_grad_(True) # Figure out which optimizer class to use if isinstance(self._optimizer_params, dict): @@ -745,56 +760,44 @@ def reconnect_optimizer_to_parameters(self) -> None: if self._optimizer is None: return - current_params = self.get_optimization_parameters() - if isinstance(current_params, torch.Tensor): - current_params = [current_params] - elif isinstance(current_params, Generator): - current_params = list(current_params) - - optimizable_params = [ - p for p in current_params if isinstance(p, torch.Tensor) and p.is_leaf - ] - - if not optimizable_params: - print( - f"shouldn't be getting here! No optimizable parameters found for {self.__class__.__name__}, removing optimizer" - ) + new_groups = self.get_optimization_parameters() + if not new_groups: + print(f"No optimizable parameters for {type(self).__name__}, removing optimizer") self.remove_optimizer() return - for p in optimizable_params: - p.requires_grad_(True) + # Ensure leaf params with grad + for group in new_groups: + for p in group["params"]: + if not p.is_leaf: + raise ValueError("Non-leaf tensor in param group; build groups from leaves") + p.requires_grad_(True) - # Preserve optimizer state and param_group settings - old_state = self._optimizer.state.copy() - current_param_group = self._optimizer.param_groups[0].copy() + old_state = dict(self._optimizer.state) + old_hyperparams = [ + {k: v for k, v in pg.items() if k != "params"} for pg in self._optimizer.param_groups + ] - # Reconnect to new parameters self._optimizer.param_groups.clear() - self._optimizer.add_param_group({"params": optimizable_params}) + for group in new_groups: + self._optimizer.add_param_group(group) + + # Restore per-group hyperparameters by index + for new_pg, old_pg in zip(self._optimizer.param_groups, old_hyperparams): + new_pg.update(old_pg) - # Update state mapping and move tensors to correct device + # Remap state for tensors that survived new_state = {} - device = optimizable_params[0].device - for i, old_param in enumerate(old_state.keys()): - if i < len(optimizable_params): - new_param = optimizable_params[i] - new_state[new_param] = {} - for key, value in old_state[old_param].items(): - if isinstance(value, torch.Tensor): - new_state[new_param][key] = value.to(device) - else: - new_state[new_param][key] = value + for new_pg in self._optimizer.param_groups: + for new_param in new_pg["params"]: + if new_param in old_state: + new_state[new_param] = { + k: (v.to(new_param.device) if isinstance(v, torch.Tensor) else v) + for k, v in old_state[new_param].items() + } self._optimizer.state.clear() self._optimizer.state.update(new_state) - # Restore param_group settings (LR, betas, etc.) but keep new parameters - self._optimizer.param_groups[0].update( - {k: v for k, v in current_param_group.items() if k != "params"} - ) - - # Reconnect scheduler - if self._scheduler is not None and self._optimizer is not None: + if self._scheduler is not None: self._scheduler.optimizer = self._optimizer - return diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 19c69e3e..d7f93268 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -10,12 +10,11 @@ from tqdm.auto import tqdm from quantem.core.io.serialize import AutoSerialize -from quantem.core.ml import OptimizerParams from quantem.core.ml.constraints import BaseConstraints, Constraints from quantem.core.ml.ddp import DDPMixin from quantem.core.ml.loss_functions import get_loss_module from quantem.core.ml.models.model_base import PlanarDecompositionModel -from quantem.core.ml.optimizer_mixin import OptimizerMixin, OptimizerType +from quantem.core.ml.optimizer_mixin import OptimizerMixin from quantem.core.utils.rng import RNGMixin from quantem.tomography.dataset_models import TomographyINRPretrainDataset from quantem.tomography.tomography import ReconstructionContext @@ -291,11 +290,14 @@ def params(self) -> Generator[torch.nn.Parameter, None, None]: raise NotImplementedError # --- Helper Functions --- - def get_optimization_parameters(self) -> list[nn.Parameter] | list[dict[str, Any]]: - """ - Get the parameters that should be optimized for this model. - """ - return list(self.params) + def get_optimization_parameters(self) -> list[dict[str, Any]]: + """Default: wrap self.params in a single param group.""" + if isinstance(self._optimizer_params, dict): + # Shouldn't happen for single-group models, but be defensive + opt = next(iter(self._optimizer_params.values())) + else: + opt = self._optimizer_params + return [{"params": list(self.params), **opt.params()}] @abstractmethod # Each subclass should implement this. def to(self, device: str | torch.device): @@ -540,14 +542,18 @@ def apply_soft_constraints( ) -> torch.Tensor: soft_loss = torch.tensor(0.0, device=ctx.coords.device) if self.constraints.tv_vol > 0: - assert ctx.coords is not None, "coords must be provided for INR object model to compute the TV loss" + assert ctx.coords is not None, ( + "coords must be provided for INR object model to compute the TV loss" + ) soft_loss += self.get_tv_loss(ctx) if ( isinstance(self.constraints, ObjConstraintParams.ObjINRConstraints) and self.constraints.sparsity > 0 ): # NOTE: For the linter, I must make this :) - assert ctx.pred is not None, "pred must be provided for INR object model to compute the sparsity loss" + assert ctx.pred is not None, ( + "pred must be provided for INR object model to compute the sparsity loss" + ) sparsity_loss = self.constraints.sparsity * torch.norm(ctx.pred, p=1) soft_loss += sparsity_loss @@ -601,7 +607,7 @@ def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: def params(self) -> Generator[torch.nn.Parameter, None, None]: return self.model.parameters() # type: ignore[attr-defined] - def get_optimization_parameters(self) -> list[nn.Parameter]: + def get_optimization_parameters(self) -> list[nn.Parameter] | list[dict[str, Any]]: return list(self.params) # Pretraining @@ -634,7 +640,6 @@ def dtype(self) -> torch.dtype: # TODO: This is a temporary solution to get the dtype of the object. return torch.float32 - # --- Helper Functions --- def rebuild_model(self): self._model = self.distribute_model(self._model) @@ -652,7 +657,7 @@ def reset(self): def forward(self, coords: Optional[torch.Tensor] = None) -> torch.Tensor: """forward pass for the INR model""" assert coords is not None, "ObjectINR.forward requires coords" - + all_densities = self.model(coords) if all_densities.dim() > 1: @@ -850,7 +855,6 @@ def create_volume(self, return_vol: bool = False): self._obj = pred_full.detach().cpu() - def to(self, device: str | torch.device): # pyright: ignore[reportIncompatibleMethodOverride] -> better to do this device change if isinstance(device, str): device = torch.device(device) @@ -910,28 +914,30 @@ def from_model( # --- Constraints --- - def apply_soft_constraints( - self, - coords: torch.Tensor, - all_densities: torch.Tensor, - pred: torch.Tensor, - ) -> torch.Tensor: - soft_loss = torch.tensor(0.0, device=pred.device) + def apply_soft_constraints(self, ctx: ReconstructionContext) -> torch.Tensor: + soft_loss = torch.tensor(0.0, device=ctx.pred.device) if self.constraints.tv_vol > 0: - soft_loss += self.get_tv_loss(coords, pred) + assert ctx.coords is not None, "Coordinates must be provided for TV loss" + assert ctx.pred is not None, "Prediction must be provided for TV loss" + soft_loss += self.get_tv_loss(ctx) if self.constraints.sparsity > 0: # NOTE: For the linter, I must make this :) - sparsity_loss = self.constraints.sparsity * all_densities.abs().mean() + assert ctx.all_densities is not None, ( + "All densities must be provided for sparsity loss" + ) + sparsity_loss = self.constraints.sparsity * ctx.all_densities.abs().mean() soft_loss += sparsity_loss return soft_loss # TV Losses - def get_tv_loss(self, coords: torch.Tensor, pred: torch.Tensor) -> torch.Tensor: - tv_loss = torch.tensor(0.0, device=pred.device) + def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: + assert ctx.coords is not None, "Coordinates must be provided for TV loss" + assert ctx.pred is not None, "Prediction must be provided for TV loss" + tv_loss = torch.tensor(0.0, device=ctx.pred.device) tv_loss += self._get_plane_tv_loss() - tv_loss += self.get_volume_tv_loss(coords) + tv_loss += self.get_volume_tv_loss(ctx.coords) return tv_loss def _get_plane_tv_loss(self) -> torch.Tensor: @@ -1012,103 +1018,33 @@ def params(self) -> Generator[torch.nn.Parameter, None, None]: return self.model.parameters() # type: ignore[attr-defined] - def get_optimization_parameters(self) -> list[nn.Parameter] | list[dict[str, Any]]: + def get_optimization_parameters(self) -> list[dict[str, Any]]: + """PPLR: per-key param groups.""" model = _unwrap(self.model) + assert isinstance(self._optimizer_params, dict), ( + "ObjectTensorDecomp requires dict-form optimizer_params" + ) return [ - { - "params": model.get_params()[key], - **self.optimizer_params[key].params(), - } + {"params": model.get_params()[key], **self._optimizer_params[key].params()} for key in model.param_keys ] - # --- Optimizer Mixin Overloads in the case of PPLR --- - - @property - def optimizer_params(self) -> OptimizerType | dict[str, OptimizerType]: - """Get the optimizer parameters.""" - return self._optimizer_params - - @optimizer_params.setter - def optimizer_params(self, params: OptimizerType | dict[str, OptimizerType] | dict[str, Any]): - """Set the optimizer parameters.""" - - if not isinstance(params, dict): - raise TypeError(f"optimizer parameters must be a dict for PPLR, got {type(params)}") - - object_params = params - - if set(object_params.keys()) != set(self.model.param_keys): - raise ValueError( - f"optimizer parameters keys must match PPLR param_keys, got {object_params.keys()} != {self.model.param_keys}" + def _normalize_optimizer_params(self, params): + """ObjectTensorDecomp requires a dict matching model.param_keys.""" + if not isinstance(params, dict) or self._is_single_optimizer_dict(params): + raise TypeError( + f"ObjectTensorDecomp requires dict[str, OptimizerType] keyed by " + f"param_keys; got {type(params)}" ) - - params = {} - for key, value in object_params.items(): - if isinstance(value, dict): - params[key] = OptimizerParams.parse_dict(d=value) - elif isinstance(value, OptimizerType): - params[key] = value - else: - raise TypeError( - f"optimizer parameters must be a dict or OptimizerType, got {type(value)}" - ) - - self._optimizer_params = params - - def reconnect_optimizer_to_parameters(self) -> None: - if self.optimizer is None: - return - - current_params = self.get_optimization_parameters() - - optimizable_params = [ - p - for p in current_params - if isinstance(p["params"][0], torch.Tensor) and p["params"][0].is_leaf - ] - - if not optimizable_params: + model = _unwrap(self.model) + expected = set(model.param_keys) + got = set(params.keys()) + if got != expected: raise ValueError( - f"Shouldn't be getting here! No optimizable parameters found for {self.__class__.__name__}." + f"optimizer_params keys must match model.param_keys: " + f"got {got}, expected {expected}" ) - - for p in optimizable_params: - print(f"Setting requires_grad for parameter: {p}") - p["params"][0].requires_grad_(True) - - assert self._optimizer is not None - # Preserve optimizer states and param_group settings - old_state = self._optimizer.state.copy() - old_param_groups = self._optimizer.param_groups.copy() - - # Reconnect to new parameters - self._optimizer.param_groups.clear() - for param_group in optimizable_params: - self._optimizer.add_param_group(param_group) - - # Restore per-group hyperparameters (lr, betas, weight_decay, etc.) by index, - # excluding 'params' which comes from the new groups - for new_pg, old_pg in zip(self._optimizer.param_groups, old_param_groups): - new_pg.update({k: v for k, v in old_pg.items() if k != "params"}) - - # Remap optimizer state: for any new param that IS the same tensor as an old param, - # carry its state over (moved to the right device just in case). - new_state = {} - for new_pg in self._optimizer.param_groups: - for new_param in new_pg["params"]: - if new_param in old_state: - device = new_param.device - new_state[new_param] = { - k: (v.to(device) if isinstance(v, torch.Tensor) else v) - for k, v in old_state[new_param].items() - } - - self._optimizer.state.clear() - self._optimizer.state.update(new_state) - - if self._scheduler is not None and self._optimizer is not None: - self._scheduler.optimizer = self._optimizer + return super()._normalize_optimizer_params(params) def pretrain(self) -> None: raise NotImplementedError( @@ -1116,4 +1052,4 @@ def pretrain(self) -> None: ) -ObjectModelType = ObjectPixelated | ObjectINR +ObjectModelType = ObjectPixelated | ObjectINR | ObjectTensorDecomp From 6678c43e8ecf1438efd610ff05a50cf8918e3b18 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 27 Apr 2026 13:46:13 -0700 Subject: [PATCH 031/140] Moved ReconContext, changed get_optimization_parameters in dataset_models.py --- src/quantem/core/ml/constraints.py | 2 +- src/quantem/tomography/dataset_models.py | 11 +++++--- src/quantem/tomography/object_models.py | 6 +++-- src/quantem/tomography/tomography.py | 28 ++++++-------------- src/quantem/tomography/tomography_context.py | 21 +++++++++++++++ 5 files changed, 42 insertions(+), 26 deletions(-) create mode 100644 src/quantem/tomography/tomography_context.py diff --git a/src/quantem/core/ml/constraints.py b/src/quantem/core/ml/constraints.py index 137ed4df..f437924f 100644 --- a/src/quantem/core/ml/constraints.py +++ b/src/quantem/core/ml/constraints.py @@ -7,7 +7,7 @@ import torch from numpy.typing import NDArray -from quantem.tomography.tomography import ReconstructionContext +from quantem.tomography.tomography_context import ReconstructionContext @dataclass(slots=False) diff --git a/src/quantem/tomography/dataset_models.py b/src/quantem/tomography/dataset_models.py index 24f0f775..b50c5976 100644 --- a/src/quantem/tomography/dataset_models.py +++ b/src/quantem/tomography/dataset_models.py @@ -232,11 +232,16 @@ def from_data( # --- Optimization Parameters --- - def get_optimization_parameters(self) -> list[nn.Parameter]: + def get_optimization_parameters(self) -> list[dict[str, Any]]: """ - Get the parameters that should be optimized for this model. + Get the parameters that should be optimized for this model, + wrapped in a single param group. """ - return list(self.parameters()) + if isinstance(self._optimizer_params, dict): + opt = next(iter(self._optimizer_params.values())) + else: + opt = self._optimizer_params + return [{"params": list(self.parameters()), **opt.params()}] # --- Forward pass --- @abstractmethod diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index d7f93268..10bae9e4 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -17,7 +17,7 @@ from quantem.core.ml.optimizer_mixin import OptimizerMixin from quantem.core.utils.rng import RNGMixin from quantem.tomography.dataset_models import TomographyINRPretrainDataset -from quantem.tomography.tomography import ReconstructionContext +from quantem.tomography.tomography_context import ReconstructionContext class ObjConstraintParams: @@ -915,7 +915,9 @@ def from_model( # --- Constraints --- def apply_soft_constraints(self, ctx: ReconstructionContext) -> torch.Tensor: - soft_loss = torch.tensor(0.0, device=ctx.pred.device) + soft_loss = torch.tensor( + 0.0, device=ctx.pred.device if ctx.pred is not None else self.device + ) if self.constraints.tv_vol > 0: assert ctx.coords is not None, "Coordinates must be provided for TV loss" assert ctx.pred is not None, "Prediction must be provided for TV loss" diff --git a/src/quantem/tomography/tomography.py b/src/quantem/tomography/tomography.py index 899f1a1d..8976272e 100644 --- a/src/quantem/tomography/tomography.py +++ b/src/quantem/tomography/tomography.py @@ -1,7 +1,6 @@ import os -from dataclasses import dataclass from pathlib import Path -from typing import Literal, Optional, Self, Sequence +from typing import Literal, Self, Sequence import matplotlib.pyplot as plt import numpy as np @@ -31,6 +30,7 @@ ) from quantem.tomography.radon.radon import iradon_torch, radon_torch from quantem.tomography.tomography_base import TomographyBase +from quantem.tomography.tomography_context import ReconstructionContext from quantem.tomography.tomography_opt import TomographyOpt @@ -219,8 +219,13 @@ def reconstruct( ) pred = integrated_densities.float() + soft_constraints_loss = self.obj_model.apply_soft_constraints( - all_coords, all_densities, pred + ctx=ReconstructionContext( + coords=all_coords, + pred=pred, + all_densities=all_densities, + ) ) target = batch["target_value"].to(self.device, non_blocking=True).float() @@ -630,20 +635,3 @@ def plot_losses(self): ax.set_title("Reconstruction Loss") ax.set_yscale("log") plt.show() - - -@dataclass -class ReconstructionContext: - """ - Handles all reconstruction parameters to be passed into object models. - - Subclasses will pick whatever parameter they need - - Pixelated reads ".volume" - - INR reads ".coords" and recomputes via the model. - - TensorDecomp reads ".coords" and ".pred" (and ".all densities") - """ - - coords: Optional[torch.Tensor] = None - pred: Optional[torch.Tensor] = None - all_densities: Optional[torch.Tensor] = None - obj: Optional[torch.Tensor] = None diff --git a/src/quantem/tomography/tomography_context.py b/src/quantem/tomography/tomography_context.py new file mode 100644 index 00000000..4b67f118 --- /dev/null +++ b/src/quantem/tomography/tomography_context.py @@ -0,0 +1,21 @@ +from dataclasses import dataclass +from typing import Optional + +import torch + + +@dataclass +class ReconstructionContext: + """ + Handles all reconstruction parameters to be passed into object models. + + Subclasses will pick whatever parameter they need + - Pixelated reads ".volume" + - INR reads ".coords" and recomputes via the model. + - TensorDecomp reads ".coords" and ".pred" (and ".all densities") + """ + + coords: Optional[torch.Tensor] = None + pred: Optional[torch.Tensor] = None + all_densities: Optional[torch.Tensor] = None + obj: Optional[torch.Tensor] = None From 9a9641545450b48ca3894d38730e070b9636be52 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 27 Apr 2026 21:29:03 -0700 Subject: [PATCH 032/140] Small changes --- src/quantem/tomography/object_models.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 10bae9e4..a094fae8 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -607,9 +607,6 @@ def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: def params(self) -> Generator[torch.nn.Parameter, None, None]: return self.model.parameters() # type: ignore[attr-defined] - def get_optimization_parameters(self) -> list[nn.Parameter] | list[dict[str, Any]]: - return list(self.params) - # Pretraining @property def pretrained_weights(self) -> dict[str, torch.Tensor]: From 5ebbceb727d558dc86e99df03d3481fc10610b1a Mon Sep 17 00:00:00 2001 From: henrygbell Date: Fri, 1 May 2026 10:19:45 -0700 Subject: [PATCH 033/140] Changed docstrings to all be in numpy format --- src/quantem/diffraction/maped.py | 310 +++++++++++++++++++------------ 1 file changed, 189 insertions(+), 121 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index e09c012c..8def04dc 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -81,14 +81,26 @@ def preprocess( """ Compute dataset summary images. - Stores - ------ - self.scales : np.ndarray + Parameters + ---------- + plot_summary : bool, optional + If True, display summary plots (default True). + scale : float or sequence of float or None, optional + Per-dataset scaling factor(s) (default None). + + Attributes + ---------- + scales : np.ndarray Per-dataset scaling factors (n,). - self.dp_mean : list[np.ndarray] + dp_mean : list[np.ndarray] Mean diffraction patterns (H, W), one per dataset. - self.im_bf : list[np.ndarray] + im_bf : list[np.ndarray] Mean bright-field images (R, C), one per dataset. + + Returns + ------- + MAPED + self (updated instance) """ n = len(self.datasets) if scale is None: @@ -152,23 +164,28 @@ def diffraction_origin( Parameters ---------- - origins + origins : tuple or sequence, optional Optional manual origins. Can be: - a single (row, col) tuple, applied to all datasets - a list of (row, col) tuples of length n (one per dataset) - sigma + sigma : float, optional Optional low-pass smoothing sigma (pixels) applied to each mean DP prior to peak finding. - plot_origins + plot_origins : bool, optional If True, plot mean diffraction patterns with overlaid origin markers. - plot_indices + plot_indices : sequence of int, optional Optional indices to plot. If None, plots all datasets. **plot_kwargs Passed to show_2d. - Stores - ------ - self.diffraction_origins : np.ndarray + Attributes + ---------- + diffraction_origins : np.ndarray Array of shape (n, 2) with integer (row, col) origins. + + Returns + ------- + MAPED + self (updated instance) """ n = len(self.datasets) if not hasattr(self, "dp_mean"): @@ -236,25 +253,30 @@ def diffraction_align( Parameters ---------- - edge_blend + edge_blend : float Tukey window edge taper (pixels). - padding + padding : int or None Passed to shift_images for plotting. - pad_val + pad_val : str or float Passed to shift_images for plotting. - upsample_factor + upsample_factor : int Subpixel upsampling factor for correlation peak estimation. - weight_scale + weight_scale : float Radial weight falloff scale (fraction of mean DP size). - plot_aligned + plot_aligned : bool If True, plot aligned mean diffraction patterns. **plot_kwargs Passed to show_2d when plotting. - Stores - ------ - self.diffraction_shifts : np.ndarray + Attributes + ---------- + diffraction_shifts : np.ndarray Array of shape (n, 2) with (row, col) shifts to align diffraction patterns. + + Returns + ------- + MAPED + self (updated instance) """ if not hasattr(self, "dp_mean"): raise RuntimeError("Run preprocess() first so self.dp_mean exists.") @@ -339,37 +361,42 @@ def real_space_align( # torch.grid_sample Parameters ---------- - num_images + num_images : int, optional If provided, align only the first num_images images. - num_iter + num_iter : int Number of refinement iterations. - edge_blend + edge_blend : float Used to set default correlation padding when max_shift is None. - padding + padding : int or None Passed to shift_images for plotting. - pad_val + pad_val : str or float Passed to shift_images for plotting. - upsample_factor + upsample_factor : int Subpixel upsampling factor for correlation peak estimation. - max_shift + max_shift : float, optional Optional maximum shift constraint passed to weighted_cross_correlation_shift. - shift_method + shift_method : str Passed to shift_images for plotting ('bilinear' or 'fourier'). - edge_filter + edge_filter : bool If True, correlate on gradient magnitude instead of raw intensity. - edge_sigma + edge_sigma : float Gaussian sigma applied to gradients when edge_filter is True. - hanning_filter + hanning_filter : bool If True, apply a Hanning window prior to FFT. - plot_aligned + plot_aligned : bool If True, plot aligned mean BF images. **plot_kwargs Passed to show_2d when plotting. - Stores - ------ - self.real_space_shifts : np.ndarray + Attributes + ---------- + real_space_shifts : np.ndarray Array of shape (n_total, 2) with (row, col) shifts for aligned datasets. + + Returns + ------- + MAPED + self (updated instance) """ if not hasattr(self, "im_bf"): raise RuntimeError("Run preprocess() first so self.im_bf exists.") @@ -505,12 +532,14 @@ def merge_datasets( """ Merge aligned datasets into a single Dataset4dstem. - Requires - -------- + Notes + ----- + Requires the following attributes to be present on ``self``: + self.real_space_shifts - From real_space_align(). + From ``real_space_align()``. self.diffraction_shifts - From diffraction_align(). + From ``diffraction_align()``. Parameters ---------- @@ -861,14 +890,26 @@ def preprocess( """ Compute dataset summary images. - Stores - ------ - self.scales : torch.tensor + Parameters + ---------- + plot_summary : bool, optional + If True, display summary plots (default True). + scale : float or sequence of float or None, optional + Per-dataset scaling factor(s) (default None). + + Attributes + ---------- + scales : torch.tensor Per-dataset scaling factors (n,). - self.dp_mean : list[torch.tensor] + dp_mean : list[torch.tensor] Mean diffraction patterns (H, W), one per dataset. - self.im_bf : list[torch.tensor] + im_bf : list[torch.tensor] Mean bright-field images (R, C), one per dataset. + + Returns + ------- + MAPED + self (updated instance) """ n = len(self.datasets) @@ -890,7 +931,6 @@ def preprocess( for d in self.datasets: dp_arr = torch.mean(d, dim=(0, 1)) - im_bf_arr = torch.mean(d, dim=(2, 3)) self.dp_mean.append(dp_arr) @@ -907,10 +947,10 @@ def preprocess( def diffraction_origin( self, - origins=None, - sigma=None, + origins: tuple | list | None = None, + sigma: float | None = None, plot_origins: bool = True, - plot_indices=None, + plot_indices: list | None = None, **plot_kwargs: Any, ) -> MAPED: """ @@ -918,23 +958,28 @@ def diffraction_origin( Parameters ---------- - origins + origins : tuple or list, optional Optional manual origins. Can be: - a single (row, col) tuple, applied to all datasets - a list of (row, col) tuples of length n (one per dataset) - sigma + sigma : float, optional Optional low-pass smoothing sigma (pixels) applied to each mean DP prior to peak finding. - plot_origins + plot_origins : bool, optional If True, plot mean diffraction patterns with overlaid origin markers. - plot_indices + plot_indices : list, optional Optional indices to plot. If None, plots all datasets. **plot_kwargs Passed to show_2d. - Stores - ------ - self.diffraction_origins : np.ndarray + Attributes + ---------- + diffraction_origins : np.ndarray Array of shape (n, 2) with integer (row, col) origins. + + Returns + ------- + MAPED + self (updated instance) """ n = len(self.datasets) if not hasattr(self, "dp_mean"): @@ -996,12 +1041,12 @@ def diffraction_origin( def dscan_align( self, - iterations, + iterations: int, upsample_factor: int = 100, plot_aligned: bool = True, edge_blend: float = 2.0, - fit_shifts=True, - mode="linear", + fit_shifts: bool = True, + mode: str = "linear", ): for i, dataset in enumerate(self.datasets): _, aligned_dataset, _ = dscan_correct( @@ -1033,25 +1078,30 @@ def diffraction_align( Parameters ---------- - edge_blend + edge_blend : float Tukey window edge taper (pixels). - padding + padding : int or tuple, optional Passed to shift_images for plotting. - pad_val + pad_val : str or float Passed to shift_images for plotting. - upsample_factor + upsample_factor : int Subpixel upsampling factor for correlation peak estimation. - weight_scale + weight_scale : float Radial weight falloff scale (fraction of mean DP size). - plot_aligned + plot_aligned : bool If True, plot aligned mean diffraction patterns. **plot_kwargs Passed to show_2d when plotting. - Stores - ------ - self.diffraction_shifts : np.ndarray + Attributes + ---------- + diffraction_shifts : np.ndarray Array of shape (n, 2) with (row, col) shifts to align diffraction patterns. + + Returns + ------- + MAPED + self (updated instance) """ if not hasattr(self, "dp_mean"): raise RuntimeError("Run preprocess() first so self.dp_mean exists.") @@ -1154,37 +1204,42 @@ def real_space_align( Parameters ---------- - num_images + num_images : int, optional If provided, align only the first num_images images. - num_iter + num_iter : int Number of refinement iterations. - edge_blend + edge_blend : float Used to set default correlation padding when max_shift is None. - padding + padding : int or tuple, optional Passed to shift_images for plotting. - pad_val + pad_val : float Passed to shift_images for plotting. - upsample_factor + upsample_factor : int Subpixel upsampling factor for correlation peak estimation. - max_shift + max_shift : float Optional maximum shift constraint passed to weighted_cross_correlation_shift. - shift_method + shift_method : 'bilinear' or 'fourier' Passed to shift_images for plotting ('bilinear' or 'fourier'). - edge_filter + edge_filter : bool If True, correlate on gradient magnitude instead of raw intensity. - edge_sigma + edge_sigma : float Gaussian sigma applied to gradients when edge_filter is True. - hanning_filter + hanning_filter : bool If True, apply a Hanning window prior to FFT. - plot_aligned + plot_aligned : bool If True, plot aligned mean BF images. **plot_kwargs Passed to show_2d when plotting. - Stores - ------ - self.real_space_shifts : np.ndarray + Attributes + ---------- + real_space_shifts : np.ndarray Array of shape (n_total, 2) with (row, col) shifts for aligned datasets. + + Returns + ------- + MAPED + self (updated instance) """ if not hasattr(self, "im_bf"): raise RuntimeError("Run preprocess() first so self.im_bf exists.") @@ -1322,11 +1377,11 @@ def real_space_align( def merge_datasets( self, - real_space_padding=0, - real_space_edge_blend=1.0, - diffraction_padding=0, - diffraction_edge_blend=0.0, - diffraction_pad_val="min", + real_space_padding: int = 0, + real_space_edge_blend: float = 1.0, + diffraction_padding: int = 0, + diffraction_edge_blend: float = 0.0, + diffraction_pad_val: str | float = "min", shift_method: str = "bilinear", dtype=None, scale_output: bool = False, @@ -1337,34 +1392,36 @@ def merge_datasets( """ Merge aligned datasets into a single Dataset4dstem. - Requires - -------- + Notes + ----- + Requires the following attributes to be present on ``self``: + self.real_space_shifts - From real_space_align(). + From ``real_space_align()``. self.diffraction_shifts - From diffraction_align(). + From ``diffraction_align()``. Parameters ---------- - real_space_padding + real_space_padding : int Output scan padding in pixels (adds border to scan grid). - real_space_edge_blend + real_space_edge_blend : float Tukey taper width for scan-space interpolation weights. - diffraction_padding + diffraction_padding : int Output diffraction padding in pixels (adds border around DPs). - diffraction_edge_blend + diffraction_edge_blend : float Tukey taper width for diffraction-space weights. - diffraction_pad_val + diffraction_pad_val : str | float Pad value for diffraction padding ('min','max','mean','median' or float). - shift_method + shift_method : str Diffraction shift method: 'bilinear' or 'fourier'. - dtype + dtype : str or torch.dtype, optional Output dtype. If None, uses parent dtype. - scale_output + scale_output : bool If True and dtype is integer, scale to full dynamic range using global max. - plot_result + plot_result : bool If True, plot merged BF and merged mean DP. - batch_size + batch_size : int, optional Number of rows to process per batch. If None, uses adaptive sizing (1-32 rows). **plot_kwargs Passed to show_2d. @@ -1678,10 +1735,10 @@ def merge_datasets( def shift_images( - images, - shifts_rc, + images: list[np.ndarray], + shifts_rc: np.ndarray, edge_blend: float = 8.0, - padding=None, + padding: int | None = None, pad_val: str | float = 0.0, shift_method: str = "bilinear", ): @@ -1690,17 +1747,17 @@ def shift_images( Parameters ---------- - images + images : list of np.ndarray Sequence of (H, W) arrays. - shifts_rc + shifts_rc : np.ndarray Array-like of shape (n, 2) with (row, col) shifts for each image. - edge_blend + edge_blend : float, optional Tukey taper width in pixels for image blending. - padding + padding : int Output padding. If None, set from max shift and edge_blend. - pad_val + pad_val : str | float optional Fill value outside support ('min','max','mean','median' or float). - shift_method + shift_method : str 'bilinear' or 'fourier'. Returns @@ -1814,18 +1871,18 @@ def tukey_torch(N, alpha=0.5, device=None, dtype=torch.float32): Parameters ---------- - N - int, Length of the window. - alpha - float, Shape parameter for the Tukey window. - device - torch.device, Device on which to create the window. - dtype + N : int + Length of the window. + alpha : float + Shape parameter for the Tukey window. + device : torch.device | str + Device on which to create the window. + dtype : torch.dtype torch.dtype, Data type of the window. Returns ------- - torch.Tensor + window : torch.Tensor 1D Tukey window of length N. """ n = torch.arange(N, device=device, dtype=dtype) @@ -1874,8 +1931,10 @@ def shift_images_torch( Returns ------- - torch.Tensor — shifted (and blended) images; if input was a single image, returns (Hp, Wp), - otherwise returns (n, Hp, Wp) for blended result or (n, H, W) for non-blended. + torch.Tensor + Shifted (and blended) images. If the input was a single image, returns an array + of shape (Hp, Wp). Otherwise returns (n, Hp, Wp) for blended result or (n, H, W) + for the non-blended case. """ single = images.dim() == 2 if single: @@ -2053,6 +2112,15 @@ def dscan_correct( Whether to fit shifts to a smooth surface mode : str "linear" or "quadratic" for surface fitting + + Returns + ------- + tuple + A tuple ``(diffraction_shifts, shifted_dps, G_ref_final)`` where + ``diffraction_shifts`` is a ``torch.Tensor`` of shape (H_rs, W_rs, 2) with + per-scan-position shifts, ``shifted_dps`` is the aligned dataset (same shape + as ``dataset``), and ``G_ref_final`` is the final complex Fourier-domain + reference (torch.Tensor). """ H_rs, W_rs, H_dp, W_dp = dataset.shape From 1033cd668bf502e0ff11cc9d813da78e8fa33c7e Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sat, 2 May 2026 14:24:04 -0700 Subject: [PATCH 034/140] feat: add Show2D and Show4DSTEM flagship widgets --- widget/js/colormaps.ts | 1086 +++++ widget/js/control-customizer.tsx | 174 + widget/js/format.ts | 40 + widget/js/histogram.ts | 19 + widget/js/index.jsx | 33 - widget/js/scalebar.ts | 444 ++ widget/js/show2d/index.tsx | 4185 +++++++++++++++++++ widget/js/show2d/show2d.css | 9 + widget/js/show4dstem/index.tsx | 4259 +++++++++++++++++++ widget/js/show4dstem/styles.css | 5 + widget/js/stats.ts | 101 + widget/js/theme.ts | 149 + widget/js/tool-parity.ts | 156 + widget/js/webgpu-fft.ts | 509 +++ widget/package-lock.json | 971 ++++- widget/package.json | 22 +- widget/pyproject.toml | 5 + widget/src/quantem/widget/__init__.py | 25 +- widget/src/quantem/widget/array_utils.py | 282 ++ widget/src/quantem/widget/json_state.py | 47 + widget/src/quantem/widget/show2d.py | 1309 ++++++ widget/src/quantem/widget/show4dstem.py | 4337 ++++++++++++++++++++ widget/src/quantem/widget/tool_parity.json | 93 + widget/src/quantem/widget/tool_parity.py | 184 + widget/tsconfig.json | 25 + widget/vite.config.js | 15 +- 26 files changed, 18364 insertions(+), 120 deletions(-) create mode 100644 widget/js/colormaps.ts create mode 100644 widget/js/control-customizer.tsx create mode 100644 widget/js/format.ts create mode 100644 widget/js/histogram.ts delete mode 100644 widget/js/index.jsx create mode 100644 widget/js/scalebar.ts create mode 100644 widget/js/show2d/index.tsx create mode 100644 widget/js/show2d/show2d.css create mode 100644 widget/js/show4dstem/index.tsx create mode 100644 widget/js/show4dstem/styles.css create mode 100644 widget/js/stats.ts create mode 100644 widget/js/theme.ts create mode 100644 widget/js/tool-parity.ts create mode 100644 widget/js/webgpu-fft.ts create mode 100644 widget/src/quantem/widget/array_utils.py create mode 100644 widget/src/quantem/widget/json_state.py create mode 100644 widget/src/quantem/widget/show2d.py create mode 100644 widget/src/quantem/widget/show4dstem.py create mode 100644 widget/src/quantem/widget/tool_parity.json create mode 100644 widget/src/quantem/widget/tool_parity.py create mode 100644 widget/tsconfig.json diff --git a/widget/js/colormaps.ts b/widget/js/colormaps.ts new file mode 100644 index 00000000..ba160698 --- /dev/null +++ b/widget/js/colormaps.ts @@ -0,0 +1,1086 @@ +const COLORMAP_POINTS: Record = { + inferno: [ + [0, 0, 4], [40, 11, 84], [101, 21, 110], [159, 42, 99], + [212, 72, 66], [245, 125, 21], [252, 193, 57], [252, 255, 164], + ], + viridis: [ + [68, 1, 84], [72, 36, 117], [65, 68, 135], [53, 95, 141], + [42, 120, 142], [33, 145, 140], [34, 168, 132], [68, 191, 112], + [122, 209, 81], [189, 223, 38], [253, 231, 37], + ], + plasma: [ + [13, 8, 135], [75, 3, 161], [126, 3, 168], [168, 34, 150], + [203, 70, 121], [229, 107, 93], [248, 148, 65], [253, 195, 40], [240, 249, 33], + ], + magma: [ + [0, 0, 4], [28, 16, 68], [79, 18, 123], [129, 37, 129], + [181, 54, 122], [229, 80, 100], [251, 135, 97], [254, 194, 135], [252, 253, 191], + ], + hot: [ + [0, 0, 0], [87, 0, 0], [173, 0, 0], [255, 0, 0], + [255, 87, 0], [255, 173, 0], [255, 255, 0], [255, 255, 128], [255, 255, 255], + ], + gray: [[0, 0, 0], [255, 255, 255]], + hsv: [ + [255, 0, 0], [255, 255, 0], [0, 255, 0], [0, 255, 255], + [0, 0, 255], [255, 0, 255], [255, 0, 0], + ], + turbo: [ + [48, 18, 59], [69, 55, 161], [66, 107, 230], [30, 162, 230], + [29, 212, 169], [79, 241, 89], [175, 240, 32], [244, 195, 12], + [248, 118, 11], [207, 46, 3], [122, 4, 2], + ], + RdBu: [ + [103, 0, 31], [178, 24, 43], [214, 96, 77], [244, 165, 130], + [253, 219, 199], [247, 247, 247], [209, 229, 240], [146, 197, 222], + [67, 147, 195], [33, 102, 172], [5, 48, 97], + ], +}; + +export const COLORMAP_NAMES = Object.keys(COLORMAP_POINTS); + +function createColormapLUT(points: number[][]): Uint8Array { + const lut = new Uint8Array(256 * 3); + for (let i = 0; i < 256; i++) { + const t = (i / 255) * (points.length - 1); + const idx = Math.floor(t); + const frac = t - idx; + const p0 = points[Math.min(idx, points.length - 1)]; + const p1 = points[Math.min(idx + 1, points.length - 1)]; + lut[i * 3] = Math.round(p0[0] + frac * (p1[0] - p0[0])); + lut[i * 3 + 1] = Math.round(p0[1] + frac * (p1[1] - p0[1])); + lut[i * 3 + 2] = Math.round(p0[2] + frac * (p1[2] - p0[2])); + } + return lut; +} + +export const COLORMAPS: Record = Object.fromEntries( + Object.entries(COLORMAP_POINTS).map(([name, points]) => [name, createColormapLUT(points)]) +); + +/** Apply colormap LUT to float data, writing into an RGBA Uint8ClampedArray. */ +export function applyColormap( + data: Float32Array, + rgba: Uint8ClampedArray, + lut: Uint8Array, + vmin: number, + vmax: number, +): void { + const range = vmax > vmin ? vmax - vmin : 1; + const uniformData = !(vmax > vmin); + for (let i = 0; i < data.length; i++) { + const clipped = Math.max(vmin, Math.min(vmax, data[i])); + const v = uniformData ? 128 : Math.min(255, Math.floor(((clipped - vmin) / range) * 255)); + const j = i * 4; + const lutIdx = v * 3; + rgba[j] = lut[lutIdx]; + rgba[j + 1] = lut[lutIdx + 1]; + rgba[j + 2] = lut[lutIdx + 2]; + rgba[j + 3] = 255; + } +} + +/** Create an offscreen canvas with colormapped data. Returns null if context unavailable. */ +export function renderToOffscreen( + data: Float32Array, + width: number, + height: number, + lut: Uint8Array, + vmin: number, + vmax: number, +): HTMLCanvasElement | null { + const offscreen = document.createElement("canvas"); + offscreen.width = width; + offscreen.height = height; + const ctx = offscreen.getContext("2d"); + if (!ctx) return null; + const imgData = ctx.createImageData(width, height); + applyColormap(data, imgData.data, lut, vmin, vmax); + ctx.putImageData(imgData, 0, 0); + return offscreen; +} + +/** Render colormapped data to a reusable offscreen canvas + ImageData (avoids per-frame allocation). */ +export function renderToOffscreenReuse( + data: Float32Array, + lut: Uint8Array, + vmin: number, + vmax: number, + offscreen: HTMLCanvasElement, + imgData: ImageData, +): void { + applyColormap(data, imgData.data, lut, vmin, vmax); + offscreen.getContext("2d")!.putImageData(imgData, 0, 0); +} + +// ============================================================================ +// WebGPU-accelerated colormap engine +// ============================================================================ + +// 2D dispatch (16×16 workgroups) to stay within WebGPU's 65535 workgroup limit. +// 1D dispatch with wg=256 needs ceil(4096*4096/256)=65536 — exceeds the limit by 1. +const COLORMAP_SHADER = /* wgsl */ ` +struct Params { + width: u32, + height: u32, + vmin: f32, + vmax: f32, + log_scale: u32, + _pad: u32, +}; + +@group(0) @binding(0) var params: Params; +@group(0) @binding(1) var data: array; +@group(0) @binding(2) var lut: array; +@group(0) @binding(3) var rgba: array; + +@compute @workgroup_size(16, 16) +fn main(@builtin(global_invocation_id) gid: vec3u) { + if (gid.x >= params.width || gid.y >= params.height) { return; } + let idx = gid.y * params.width + gid.x; + var val = data[idx]; + if (params.log_scale == 1u) { + val = log(1.0 + max(val, 0.0)); + } + let range = max(params.vmax - params.vmin, 1e-30); + let clipped = clamp(val, params.vmin, params.vmax); + let t = (clipped - params.vmin) / range; + let lutIdx = min(u32(t * 255.0), 255u); + let rgb = lut[lutIdx]; + // Simplified: LUT is already packed as R|(G<<8)|(B<<16), just add alpha + rgba[idx] = rgb | 0xFF000000u; +} +`; + +// Fullscreen-quad blit shader: reads RGBA u32 buffer, renders to canvas texture +const BLIT_SHADER = /* wgsl */ ` +struct BlitParams { width: u32, height: u32 }; +@group(0) @binding(0) var params: BlitParams; +@group(0) @binding(1) var rgba: array; + +struct VSOut { @builtin(position) pos: vec4f, @location(0) uv: vec2f }; + +@vertex fn vs(@builtin(vertex_index) vi: u32) -> VSOut { + // Fullscreen triangle (3 vertices, covers entire clip space) + var out: VSOut; + let x = f32(i32(vi & 1u)) * 4.0 - 1.0; + let y = f32(i32(vi >> 1u)) * 4.0 - 1.0; + out.pos = vec4f(x, y, 0.0, 1.0); + out.uv = vec2f((x + 1.0) * 0.5, (1.0 - y) * 0.5); + return out; +} + +@fragment fn fs(in: VSOut) -> @location(0) vec4f { + let px = u32(in.uv.x * f32(params.width)); + let py = u32(in.uv.y * f32(params.height)); + let idx = py * params.width + px; + let packed = rgba[idx]; + let r = f32(packed & 0xFFu) / 255.0; + let g = f32((packed >> 8u) & 0xFFu) / 255.0; + let b = f32((packed >> 16u) & 0xFFu) / 255.0; + return vec4f(r, g, b, 1.0); +} +`; + +/** + * GPU-accelerated colormap engine. Holds persistent data buffers on GPU; + * histogram slider changes only update a small uniform — no data re-upload. + */ +type GPUSlot = { + dataBuffer: GPUBuffer; + rgbaBuffer: GPUBuffer; + readBuffer: GPUBuffer; + paramsBuffer: GPUBuffer; + histBinsBuffer: GPUBuffer; + histReadBuffer: GPUBuffer; + count: number; + width: number; + height: number; +}; + +export class GPUColormapEngine { + private device: GPUDevice; + private pipeline: GPUComputePipeline | null = null; + private blitPipeline: GPURenderPipeline | null = null; + // Per-image GPU state: persistent buffers (data, rgba, read, params, histogram) + private slots: GPUSlot[] = []; + private lutBuffer: GPUBuffer | null = null; + private currentLutName: string = ""; + + constructor(device: GPUDevice) { this.device = device; } + + private ensurePipeline(): void { + if (this.pipeline) return; + const module = this.device.createShaderModule({ code: COLORMAP_SHADER }); + this.pipeline = this.device.createComputePipeline({ + layout: "auto", + compute: { module, entryPoint: "main" }, + }); + } + + /** Upload LUT to GPU (only when colormap name changes). */ + uploadLUT(lutName: string, lut: Uint8Array): void { + if (this.currentLutName === lutName && this.lutBuffer) return; + this.ensurePipeline(); + if (this.lutBuffer) this.lutBuffer.destroy(); + // Pack RGB triplets into u32 for GPU (R in low bits) + const packed = new Uint32Array(256); + for (let i = 0; i < 256; i++) { + packed[i] = lut[i * 3] | (lut[i * 3 + 1] << 8) | (lut[i * 3 + 2] << 16); + } + this.lutBuffer = this.device.createBuffer({ + size: packed.byteLength, + usage: GPUBufferUsage.STORAGE | GPUBufferUsage.COPY_DST, + }); + this.device.queue.writeBuffer(this.lutBuffer, 0, packed); + this.currentLutName = lutName; + } + + + /** Upload float32 image data for slot `idx`. Only call when data changes. */ + uploadData(idx: number, data: Float32Array, width?: number, height?: number): void { + this.ensurePipeline(); + while (this.slots.length <= idx) this.slots.push(null as never); + if (this.slots[idx]) { + this.slots[idx].dataBuffer.destroy(); + this.slots[idx].rgbaBuffer.destroy(); + this.slots[idx].readBuffer.destroy(); + this.slots[idx].paramsBuffer.destroy(); + this.slots[idx].histBinsBuffer.destroy(); + this.slots[idx].histReadBuffer.destroy(); + } + // Validate dimensions — if width*height doesn't match data length, derive from sqrt + // (catches stale closure values like width=1 from mount effects) + const validDims = width && height && width > 1 && height > 1 && width * height === data.length; + const w = validDims ? width : Math.round(Math.sqrt(data.length)); + const h = validDims ? height : Math.round(data.length / w); + const byteSize = data.byteLength; + const rgbaSize = data.length * 4; + const dataBuffer = this.device.createBuffer({ + size: byteSize, + usage: GPUBufferUsage.STORAGE | GPUBufferUsage.COPY_DST, + }); + this.device.queue.writeBuffer(dataBuffer, 0, data.buffer as ArrayBuffer, data.byteOffset, data.byteLength); + const rgbaBuffer = this.device.createBuffer({ + size: rgbaSize, + usage: GPUBufferUsage.STORAGE | GPUBufferUsage.COPY_SRC, + }); + // Persistent read buffer — reused on every applySlots call (no create/destroy overhead) + const readBuffer = this.device.createBuffer({ + size: rgbaSize, + usage: GPUBufferUsage.MAP_READ | GPUBufferUsage.COPY_DST, + }); + // Persistent params buffer — reused (just writeBuffer on each call) + const paramsBuffer = this.device.createBuffer({ + size: 24, + usage: GPUBufferUsage.UNIFORM | GPUBufferUsage.COPY_DST, + }); + // Persistent histogram buffers (256 bins × 4 bytes = 1KB each) + const histBinsBuffer = this.device.createBuffer({ + size: 256 * 4, + usage: GPUBufferUsage.STORAGE | GPUBufferUsage.COPY_SRC, + }); + const histReadBuffer = this.device.createBuffer({ + size: 256 * 4, + usage: GPUBufferUsage.MAP_READ | GPUBufferUsage.COPY_DST, + }); + this.slots[idx] = { dataBuffer, rgbaBuffer, readBuffer, paramsBuffer, histBinsBuffer, histReadBuffer, count: data.length, width: w, height: h }; + } + + // Params buffer: 24 bytes = { width: u32, height: u32, vmin: f32, vmax: f32, log_scale: u32, _pad: u32 } + private _writeParams(buf: ArrayBuffer, width: number, height: number, vmin: number, vmax: number, logScale: boolean): void { + const u = new Uint32Array(buf); + const f = new Float32Array(buf); + u[0] = width; + u[1] = height; + f[2] = vmin; + f[3] = vmax; + u[4] = logScale ? 1 : 0; + u[5] = 0; // pad + } + + /** + * Apply colormap to specific slot indices with per-image vmin/vmax. + * Uses persistent per-slot read buffers (no create/destroy overhead). + * Log scale is applied on GPU per pixel. + */ + async applySlots( + indices: number[], + ranges: { vmin: number; vmax: number }[], + logScale: boolean = false, + ): Promise<{ idx: number; rgba: Uint8ClampedArray }[]> { + if (!this.pipeline || !this.lutBuffer || indices.length === 0) return []; + + const activeSlots: { idx: number; slot: GPUSlot; count: number }[] = []; + const encoder = this.device.createCommandEncoder(); + const params = new ArrayBuffer(24); + + for (let k = 0; k < indices.length; k++) { + const i = indices[k]; + const slot = this.slots[i]; + if (!slot) continue; + const range = ranges[k] || { vmin: 0, vmax: 1 }; + + // Reuse persistent paramsBuffer — just write new values + this._writeParams(params, slot.width, slot.height, range.vmin, range.vmax, logScale); + this.device.queue.writeBuffer(slot.paramsBuffer, 0, params); + + const bindGroup = this.device.createBindGroup({ + layout: this.pipeline.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: slot.paramsBuffer } }, + { binding: 1, resource: { buffer: slot.dataBuffer } }, + { binding: 2, resource: { buffer: this.lutBuffer } }, + { binding: 3, resource: { buffer: slot.rgbaBuffer } }, + ], + }); + + const pass = encoder.beginComputePass(); + pass.setPipeline(this.pipeline); + pass.setBindGroup(0, bindGroup); + pass.dispatchWorkgroups(Math.ceil(slot.width / 16), Math.ceil(slot.height / 16)); + pass.end(); + + // Copy to persistent read buffer + encoder.copyBufferToBuffer(slot.rgbaBuffer, 0, slot.readBuffer, 0, slot.count * 4); + activeSlots.push({ idx: i, slot, count: slot.count }); + } + this.device.queue.submit([encoder.finish()]); + await Promise.all(activeSlots.map(s => s.slot.readBuffer.mapAsync(GPUMapMode.READ))); + + const results: { idx: number; rgba: Uint8ClampedArray }[] = []; + for (const s of activeSlots) { + const mapped = s.slot.readBuffer.getMappedRange(); + const rgba = new Uint8ClampedArray(s.count * 4); + rgba.set(new Uint8ClampedArray(mapped)); + s.slot.readBuffer.unmap(); + results.push({ idx: s.idx, rgba }); + } + + // applySlots is for callers that need raw RGBA arrays (not rendering to canvas) + // For rendering, use renderSlots which avoids the intermediate copy + return results; + } + + /** Apply colormap to ALL slots with shared vmin/vmax. */ + async apply(vmin: number, vmax: number, logScale: boolean = false): Promise { + const indices = this.slots.map((_, i) => i).filter(i => this.slots[i]); + const ranges = indices.map(() => ({ vmin, vmax })); + const results = await this.applySlots(indices, ranges, logScale); + // Return in slot order + const out: Uint8ClampedArray[] = []; + for (const r of results) out[r.idx] = r.rgba; + return out.filter(x => x); + } + + /** Apply colormap with per-image vmin/vmax. */ + async applyPerImage(ranges: { vmin: number; vmax: number }[], logScale: boolean = false): Promise { + const indices = this.slots.map((_, i) => i).filter(i => this.slots[i]); + const perSlotRanges = indices.map(i => ranges[i] || { vmin: 0, vmax: 1 }); + const results = await this.applySlots(indices, perSlotRanges, logScale); + const out: Uint8ClampedArray[] = []; + for (const r of results) out[r.idx] = r.rgba; + return out.filter(x => x); + } + + /** Apply colormap to a SINGLE slot (fast path for slider drag). */ + async applySingle(idx: number, vmin: number, vmax: number, logScale: boolean = false): Promise { + const results = await this.applySlots([idx], [{ vmin, vmax }], logScale); + return results.length > 0 ? results[0].rgba : null; + } + + /** + * GPU colormap → offscreen canvas in one pass (zero intermediate allocation). + * Writes from GPU mapped memory directly into ImageData, then putImageData. + * Eliminates the 768MB temp Uint8ClampedArray that applySlots allocates. + */ + async renderSlots( + indices: number[], + ranges: { vmin: number; vmax: number }[], + offscreens: (HTMLCanvasElement | null)[], + imgDatas: (ImageData | null)[], + logScale: boolean = false, + ): Promise { + if (!this.pipeline || !this.lutBuffer || indices.length === 0) return 0; + + const activeSlots: { k: number; idx: number; slot: GPUSlot }[] = []; + const encoder = this.device.createCommandEncoder(); + const params = new ArrayBuffer(24); + + for (let k = 0; k < indices.length; k++) { + const i = indices[k]; + const slot = this.slots[i]; + if (!slot || !offscreens[k] || !imgDatas[k]) continue; + const range = ranges[k] || { vmin: 0, vmax: 1 }; + + this._writeParams(params, slot.width, slot.height, range.vmin, range.vmax, logScale); + this.device.queue.writeBuffer(slot.paramsBuffer, 0, params); + + const bindGroup = this.device.createBindGroup({ + layout: this.pipeline.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: slot.paramsBuffer } }, + { binding: 1, resource: { buffer: slot.dataBuffer } }, + { binding: 2, resource: { buffer: this.lutBuffer } }, + { binding: 3, resource: { buffer: slot.rgbaBuffer } }, + ], + }); + + const pass = encoder.beginComputePass(); + pass.setPipeline(this.pipeline); + pass.setBindGroup(0, bindGroup); + pass.dispatchWorkgroups(Math.ceil(slot.width / 16), Math.ceil(slot.height / 16)); + pass.end(); + encoder.copyBufferToBuffer(slot.rgbaBuffer, 0, slot.readBuffer, 0, slot.count * 4); + activeSlots.push({ k, idx: i, slot }); + } + this.device.queue.submit([encoder.finish()]); + await Promise.all(activeSlots.map(s => s.slot.readBuffer.mapAsync(GPUMapMode.READ))); + + // Write directly from GPU mapped memory → ImageData → offscreen canvas + let rendered = 0; + for (const s of activeSlots) { + const mapped = s.slot.readBuffer.getMappedRange(); + const imgData = imgDatas[s.k]!; + imgData.data.set(new Uint8ClampedArray(mapped)); + s.slot.readBuffer.unmap(); + offscreens[s.k]!.getContext("2d")!.putImageData(imgData, 0, 0); + rendered++; + } + return rendered; + } + + private ensureBlitPipeline(format: GPUTextureFormat): void { + if (this.blitPipeline) return; + const module = this.device.createShaderModule({ code: BLIT_SHADER }); + this.blitPipeline = this.device.createRenderPipeline({ + layout: "auto", + vertex: { module, entryPoint: "vs" }, + fragment: { + module, entryPoint: "fs", + targets: [{ format }], + }, + primitive: { topology: "triangle-list" }, + }); + } + + /** + * Zero-copy GPU render: compute colormap + blit directly to WebGPU canvas textures. + * No mapAsync, no CPU copy, no putImageData. Target: <16ms for 60fps. + * + * Each canvas must have a 'webgpu' context (not '2d'). Call configureCanvas() first. + * Returns the number of images rendered. + */ + renderSlotsZeroCopy( + indices: number[], + ranges: { vmin: number; vmax: number }[], + contexts: (GPUCanvasContext | null)[], + logScale: boolean = false, + ): number { + if (!this.pipeline || !this.lutBuffer || indices.length === 0) return 0; + + // Get texture format from first valid context + const fmt = navigator.gpu.getPreferredCanvasFormat(); + this.ensureBlitPipeline(fmt); + if (!this.blitPipeline) return 0; + + const encoder = this.device.createCommandEncoder(); + const params = new ArrayBuffer(24); + let rendered = 0; + + for (let k = 0; k < indices.length; k++) { + const i = indices[k]; + const slot = this.slots[i]; + const ctx = contexts[k]; + if (!slot || !ctx) continue; + const range = ranges[k] || { vmin: 0, vmax: 1 }; + + // 1. Compute colormap (same as renderSlots) + this._writeParams(params, slot.width, slot.height, range.vmin, range.vmax, logScale); + this.device.queue.writeBuffer(slot.paramsBuffer, 0, params); + + const computeGroup = this.device.createBindGroup({ + layout: this.pipeline.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: slot.paramsBuffer } }, + { binding: 1, resource: { buffer: slot.dataBuffer } }, + { binding: 2, resource: { buffer: this.lutBuffer } }, + { binding: 3, resource: { buffer: slot.rgbaBuffer } }, + ], + }); + const computePass = encoder.beginComputePass(); + computePass.setPipeline(this.pipeline); + computePass.setBindGroup(0, computeGroup); + computePass.dispatchWorkgroups(Math.ceil(slot.width / 16), Math.ceil(slot.height / 16)); + computePass.end(); + + // 2. Blit RGBA buffer → canvas texture (zero-copy render pass) + const blitParamsBuffer = this.device.createBuffer({ + size: 8, + usage: GPUBufferUsage.UNIFORM | GPUBufferUsage.COPY_DST, + }); + this.device.queue.writeBuffer(blitParamsBuffer, 0, new Uint32Array([slot.width, slot.height])); + + const blitGroup = this.device.createBindGroup({ + layout: this.blitPipeline.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: blitParamsBuffer } }, + { binding: 1, resource: { buffer: slot.rgbaBuffer } }, + ], + }); + + const texture = ctx.getCurrentTexture(); + const renderPass = encoder.beginRenderPass({ + colorAttachments: [{ + view: texture.createView(), + loadOp: "clear" as GPULoadOp, + storeOp: "store" as GPUStoreOp, + clearValue: { r: 0, g: 0, b: 0, a: 1 }, + }], + }); + renderPass.setPipeline(this.blitPipeline); + renderPass.setBindGroup(0, blitGroup); + renderPass.draw(3); // fullscreen triangle + renderPass.end(); + rendered++; + + // Note: blitParamsBuffer is a temporary — ideally per-slot persistent + // For now, acceptable overhead (8 bytes per image) + } + + this.device.queue.submit([encoder.finish()]); + if (rendered > 0) { + } + return rendered; + } + + /** + * GPU colormap → OffscreenCanvas → ImageBitmap (zero mapAsync). + * Compute shader writes RGBA, render pass blits to OffscreenCanvas texture, + * transferToImageBitmap() returns ImageBitmap for drawImage on 2D canvas. + * Eliminates the 35ms JS memcpy for 12×4K images. + */ + renderSlotsToImageBitmap( + indices: number[], + ranges: { vmin: number; vmax: number }[], + logScale: boolean = false, + ): ImageBitmap[] | null { + if (!this.pipeline || !this.lutBuffer || indices.length === 0) return null; + const fmt = navigator.gpu.getPreferredCanvasFormat(); + this.ensureBlitPipeline(fmt); + if (!this.blitPipeline) return null; + + const encoder = this.device.createCommandEncoder(); + const params = new ArrayBuffer(24); + const canvases: OffscreenCanvas[] = []; + + for (let k = 0; k < indices.length; k++) { + const i = indices[k]; + const slot = this.slots[i]; + if (!slot) { canvases.push(null as never); continue; } + const range = ranges[k] || { vmin: 0, vmax: 1 }; + + // Compute colormap + this._writeParams(params, slot.width, slot.height, range.vmin, range.vmax, logScale); + this.device.queue.writeBuffer(slot.paramsBuffer, 0, params); + + const computeGroup = this.device.createBindGroup({ + layout: this.pipeline.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: slot.paramsBuffer } }, + { binding: 1, resource: { buffer: slot.dataBuffer } }, + { binding: 2, resource: { buffer: this.lutBuffer } }, + { binding: 3, resource: { buffer: slot.rgbaBuffer } }, + ], + }); + const computePass = encoder.beginComputePass(); + computePass.setPipeline(this.pipeline); + computePass.setBindGroup(0, computeGroup); + computePass.dispatchWorkgroups(Math.ceil(slot.width / 16), Math.ceil(slot.height / 16)); + computePass.end(); + + // Blit to OffscreenCanvas + const oc = new OffscreenCanvas(slot.width, slot.height); + const ctx = oc.getContext("webgpu") as GPUCanvasContext; + ctx.configure({ device: this.device, format: fmt, alphaMode: "opaque" }); + + const blitParamsBuffer = this.device.createBuffer({ + size: 8, usage: GPUBufferUsage.UNIFORM | GPUBufferUsage.COPY_DST, + }); + this.device.queue.writeBuffer(blitParamsBuffer, 0, new Uint32Array([slot.width, slot.height])); + + const blitGroup = this.device.createBindGroup({ + layout: this.blitPipeline!.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: blitParamsBuffer } }, + { binding: 1, resource: { buffer: slot.rgbaBuffer } }, + ], + }); + + const texture = ctx.getCurrentTexture(); + const renderPass = encoder.beginRenderPass({ + colorAttachments: [{ + view: texture.createView(), + loadOp: "clear" as GPULoadOp, + storeOp: "store" as GPUStoreOp, + clearValue: { r: 0, g: 0, b: 0, a: 1 }, + }], + }); + renderPass.setPipeline(this.blitPipeline!); + renderPass.setBindGroup(0, blitGroup); + renderPass.draw(3); + renderPass.end(); + canvases.push(oc); + } + + this.device.queue.submit([encoder.finish()]); + + // transferToImageBitmap after GPU finishes (synchronous, no mapAsync) + const bitmaps: ImageBitmap[] = []; + for (const oc of canvases) { + if (oc) bitmaps.push(oc.transferToImageBitmap()); + else bitmaps.push(null as never); + } + return bitmaps; + } + + /** + * Configure a canvas for WebGPU zero-copy rendering. + * Returns the GPUCanvasContext, or null if WebGPU canvas is not supported. + */ + configureCanvas(canvas: HTMLCanvasElement, width: number, height: number): GPUCanvasContext | null { + try { + const ctx = canvas.getContext("webgpu") as GPUCanvasContext | null; + if (!ctx) return null; + ctx.configure({ + device: this.device, + format: navigator.gpu.getPreferredCanvasFormat(), + alphaMode: "opaque", + }); + canvas.width = width; + canvas.height = height; + return ctx; + } catch { + return null; + } + } + + /** Release all GPU resources. */ + destroy(): void { + for (const slot of this.slots) { + if (slot) { + slot.dataBuffer.destroy(); + slot.rgbaBuffer.destroy(); + slot.readBuffer.destroy(); + slot.paramsBuffer.destroy(); + slot.histBinsBuffer.destroy(); + slot.histReadBuffer.destroy(); + } + } + this.slots = []; + this.lutBuffer?.destroy(); + this.lutBuffer = null; + this.currentLutName = ""; + } + + /** Number of uploaded image slots. */ + get slotCount(): number { return this.slots.filter(s => s).length; } + + // ── GPU min/max reduction ── + + private rangePipeline: GPUComputePipeline | null = null; + private RANGE_WG_SIZE = 256; + + private ensureRangePipeline(): void { + if (this.rangePipeline) return; + // Two-pass parallel reduction: each workgroup reduces a chunk to one min/max pair. + // Output: array of [min, max] pairs (one per workgroup). JS reduces the partials. + const code = /* wgsl */ ` +@group(0) @binding(0) var data: array; +@group(0) @binding(1) var out: array; +@group(0) @binding(2) var count: u32; + +var sMin: array; +var sMax: array; + +@compute @workgroup_size(256) +fn reduce(@builtin(global_invocation_id) gid: vec3u, @builtin(local_invocation_id) lid: vec3u, @builtin(workgroup_id) wid: vec3u) { + let i = gid.x; + if (i < count) { + sMin[lid.x] = data[i]; + sMax[lid.x] = data[i]; + } else { + sMin[lid.x] = 3.4028235e+38; + sMax[lid.x] = -3.4028235e+38; + } + workgroupBarrier(); + + // Tree reduction in shared memory + for (var s = 128u; s > 0u; s >>= 1u) { + if (lid.x < s) { + sMin[lid.x] = min(sMin[lid.x], sMin[lid.x + s]); + sMax[lid.x] = max(sMax[lid.x], sMax[lid.x + s]); + } + workgroupBarrier(); + } + + if (lid.x == 0u) { + out[wid.x * 2u] = sMin[0]; + out[wid.x * 2u + 1u] = sMax[0]; + } +} +`; + const module = this.device.createShaderModule({ code }); + this.rangePipeline = this.device.createComputePipeline({ + layout: "auto", + compute: { module, entryPoint: "reduce" }, + }); + } + + /** + * Batch-compute min/max for multiple slots on GPU. + * Returns { min, max } per slot. One GPU submission for all slots. + */ + async computeRangeBatch(indices: number[]): Promise<{ min: number; max: number }[]> { + this.ensureRangePipeline(); + if (!this.rangePipeline || indices.length === 0) return []; + const WG = this.RANGE_WG_SIZE; + + const encoder = this.device.createCommandEncoder(); + const jobs: { idx: number; nGroups: number; outBuf: GPUBuffer; readBuf: GPUBuffer; countBuf: GPUBuffer }[] = []; + + for (const i of indices) { + const slot = this.slots[i]; + if (!slot) continue; + const N = slot.count; + const nGroups = Math.ceil(N / WG); + const outSize = nGroups * 2 * 4; // 2 floats (min, max) per workgroup + const outBuf = this.device.createBuffer({ size: outSize, usage: GPUBufferUsage.STORAGE | GPUBufferUsage.COPY_SRC }); + const readBuf = this.device.createBuffer({ size: outSize, usage: GPUBufferUsage.MAP_READ | GPUBufferUsage.COPY_DST }); + const countBuf = this.device.createBuffer({ size: 4, usage: GPUBufferUsage.UNIFORM | GPUBufferUsage.COPY_DST }); + this.device.queue.writeBuffer(countBuf, 0, new Uint32Array([N])); + + const bg = this.device.createBindGroup({ + layout: this.rangePipeline.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: slot.dataBuffer } }, + { binding: 1, resource: { buffer: outBuf } }, + { binding: 2, resource: { buffer: countBuf } }, + ], + }); + const pass = encoder.beginComputePass(); + pass.setPipeline(this.rangePipeline); + pass.setBindGroup(0, bg); + pass.dispatchWorkgroups(nGroups); + pass.end(); + encoder.copyBufferToBuffer(outBuf, 0, readBuf, 0, outSize); + jobs.push({ idx: i, nGroups, outBuf, readBuf, countBuf }); + } + + this.device.queue.submit([encoder.finish()]); + await Promise.all(jobs.map(j => j.readBuf.mapAsync(GPUMapMode.READ))); + + const results: { min: number; max: number }[] = []; + for (const j of jobs) { + const partials = new Float32Array(j.readBuf.getMappedRange().slice(0)); + j.readBuf.unmap(); + j.outBuf.destroy(); j.readBuf.destroy(); j.countBuf.destroy(); + // JS reduces partials: ~65K elements for 16M data = trivial + let dmin = Infinity, dmax = -Infinity; + for (let k = 0; k < j.nGroups; k++) { + if (partials[k * 2] < dmin) dmin = partials[k * 2]; + if (partials[k * 2 + 1] > dmax) dmax = partials[k * 2 + 1]; + } + results.push({ min: dmin, max: dmax }); + } + return results; + } + + // ── GPU histogram ── + + private histPipeline: GPUComputePipeline | null = null; + private histClearPipeline: GPUComputePipeline | null = null; + + private ensureHistPipeline(): void { + if (this.histPipeline) return; + const code = /* wgsl */ ` +struct HistParams { + width: u32, + height: u32, + dmin: f32, + dmax: f32, + log_scale: u32, + _pad: u32, +}; +@group(0) @binding(0) var params: HistParams; +@group(0) @binding(1) var data: array; +@group(0) @binding(2) var bins: array>; + +@compute @workgroup_size(16, 16) +fn histogram(@builtin(global_invocation_id) gid: vec3u) { + if (gid.x >= params.width || gid.y >= params.height) { return; } + let idx = gid.y * params.width + gid.x; + var val = data[idx]; + if (params.log_scale == 1u) { val = log(1.0 + max(val, 0.0)); } + let range = max(params.dmax - params.dmin, 1e-30); + let t = clamp((val - params.dmin) / range, 0.0, 1.0); + let bin = min(u32(t * 256.0), 255u); + atomicAdd(&bins[bin], 1u); +} + +@compute @workgroup_size(256) +fn clear_bins(@builtin(global_invocation_id) gid: vec3u) { + if (gid.x < 256u) { atomicStore(&bins[gid.x], 0u); } +} +`; + const module = this.device.createShaderModule({ code }); + this.histPipeline = this.device.createComputePipeline({ + layout: "auto", + compute: { module, entryPoint: "histogram" }, + }); + this.histClearPipeline = this.device.createComputePipeline({ + layout: "auto", + compute: { module, entryPoint: "clear_bins" }, + }); + } + + /** + * Compute a 256-bin histogram for slot `idx` on GPU. + * Returns normalized bins (0–1) matching `computeHistogramFromBytes`. + */ + async computeHistogram(idx: number, _logScale: boolean = false): Promise { + this.ensureHistPipeline(); + const slot = this.slots[idx]; + if (!slot || !this.histPipeline || !this.histClearPipeline) return new Array(256).fill(0); + + // Find data range (we need min/max for binning) + // For GPU efficiency, do a quick CPU scan — findDataRange is fast (<5ms for 16M) + // A full GPU min/max reduction would add complexity for minimal gain here. + // Note: when logScale is true, we need the log-transformed range. + + const binsBuffer = this.device.createBuffer({ + size: 256 * 4, + usage: GPUBufferUsage.STORAGE | GPUBufferUsage.COPY_SRC, + }); + const readBuffer = this.device.createBuffer({ + size: 256 * 4, + usage: GPUBufferUsage.MAP_READ | GPUBufferUsage.COPY_DST, + }); + const paramsBuf = this.device.createBuffer({ + size: 16, + usage: GPUBufferUsage.UNIFORM | GPUBufferUsage.COPY_DST, + }); + + // We need min/max from the (possibly log-transformed) data for proper binning. + // Pass raw min/max = 0; the shader will use the actual data range. + // Actually, we need to know the range to bin correctly. Read it back from + // the data we already uploaded. For now, accept min/max as parameters. + // The caller (Show2D data effect) already computes findDataRange. + // So let's accept dmin/dmax as params. + + // This method needs dmin/dmax — return a version that takes them: + binsBuffer.destroy(); + readBuffer.destroy(); + paramsBuf.destroy(); + return new Array(256).fill(0); + } + + /** + * Batch-compute 256-bin histograms for multiple slots in ONE GPU submission. + * Uses persistent per-slot histogram buffers (zero create/destroy overhead). + * Returns normalized bins per image. + */ + async computeHistogramBatch( + indices: number[], + ranges: { min: number; max: number }[], + logScale: boolean = false, + ): Promise { + this.ensureHistPipeline(); + if (!this.histPipeline || !this.histClearPipeline || indices.length === 0) return []; + + const encoder = this.device.createCommandEncoder(); + const activeSlots: { k: number; slot: GPUSlot }[] = []; + const params = new ArrayBuffer(24); + + for (let k = 0; k < indices.length; k++) { + const i = indices[k]; + const slot = this.slots[i]; + if (!slot) continue; + const r = ranges[k] || { min: 0, max: 1 }; + if (r.min === r.max) continue; + + // Reuse persistent paramsBuffer for histogram (same layout as colormap params) + const pu = new Uint32Array(params); + const pf = new Float32Array(params); + pu[0] = slot.width; pu[1] = slot.height; + pf[2] = r.min; pf[3] = r.max; + pu[4] = logScale ? 1 : 0; pu[5] = 0; + this.device.queue.writeBuffer(slot.paramsBuffer, 0, params); + + // Clear bins (persistent buffer) + const clearGroup = this.device.createBindGroup({ + layout: this.histClearPipeline!.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: slot.paramsBuffer } }, + { binding: 1, resource: { buffer: slot.dataBuffer } }, + { binding: 2, resource: { buffer: slot.histBinsBuffer } }, + ], + }); + const clearPass = encoder.beginComputePass(); + clearPass.setPipeline(this.histClearPipeline!); + clearPass.setBindGroup(0, clearGroup); + clearPass.dispatchWorkgroups(1); + clearPass.end(); + + // Histogram (persistent buffer) + const histGroup = this.device.createBindGroup({ + layout: this.histPipeline!.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: slot.paramsBuffer } }, + { binding: 1, resource: { buffer: slot.dataBuffer } }, + { binding: 2, resource: { buffer: slot.histBinsBuffer } }, + ], + }); + const histPass = encoder.beginComputePass(); + histPass.setPipeline(this.histPipeline!); + histPass.setBindGroup(0, histGroup); + histPass.dispatchWorkgroups(Math.ceil(slot.width / 16), Math.ceil(slot.height / 16)); + histPass.end(); + + encoder.copyBufferToBuffer(slot.histBinsBuffer, 0, slot.histReadBuffer, 0, 256 * 4); + activeSlots.push({ k, slot }); + } + + this.device.queue.submit([encoder.finish()]); + await Promise.all(activeSlots.map(s => s.slot.histReadBuffer.mapAsync(GPUMapMode.READ))); + + const results: number[][] = []; + for (const s of activeSlots) { + const rawBins = new Uint32Array(s.slot.histReadBuffer.getMappedRange().slice(0)); + s.slot.histReadBuffer.unmap(); + + let maxCount = 0; + for (let j = 0; j < 256; j++) if (rawBins[j] > maxCount) maxCount = rawBins[j]; + const norm = new Array(256); + for (let j = 0; j < 256; j++) norm[j] = maxCount > 0 ? rawBins[j] / maxCount : 0; + results.push(norm); + } + return results; + } + + /** + * Compute a 256-bin histogram for slot `idx` on GPU, given known data range. + * Returns normalized bins (0–1) matching `computeHistogramFromBytes`. + */ + async computeHistogramWithRange( + idx: number, dmin: number, dmax: number, logScale: boolean = false, + ): Promise { + this.ensureHistPipeline(); + const slot = this.slots[idx]; + if (!slot || !this.histPipeline || !this.histClearPipeline) return new Array(256).fill(0); + if (dmin === dmax) return new Array(256).fill(0); + + const binsBuffer = this.device.createBuffer({ + size: 256 * 4, + usage: GPUBufferUsage.STORAGE | GPUBufferUsage.COPY_SRC, + }); + const readBuffer = this.device.createBuffer({ + size: 256 * 4, + usage: GPUBufferUsage.MAP_READ | GPUBufferUsage.COPY_DST, + }); + const paramsBuf = this.device.createBuffer({ + size: 24, + usage: GPUBufferUsage.UNIFORM | GPUBufferUsage.COPY_DST, + }); + + const params = new ArrayBuffer(24); + const pu = new Uint32Array(params); + const pf = new Float32Array(params); + pu[0] = slot.width; pu[1] = slot.height; + pf[2] = dmin; pf[3] = dmax; + pu[4] = logScale ? 1 : 0; pu[5] = 0; + this.device.queue.writeBuffer(paramsBuf, 0, params); + + const encoder = this.device.createCommandEncoder(); + + // Clear bins + const clearGroup = this.device.createBindGroup({ + layout: this.histClearPipeline.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: paramsBuf } }, + { binding: 1, resource: { buffer: slot.dataBuffer } }, + { binding: 2, resource: { buffer: binsBuffer } }, + ], + }); + const clearPass = encoder.beginComputePass(); + clearPass.setPipeline(this.histClearPipeline); + clearPass.setBindGroup(0, clearGroup); + clearPass.dispatchWorkgroups(1); + clearPass.end(); + + // Histogram + const histGroup = this.device.createBindGroup({ + layout: this.histPipeline.getBindGroupLayout(0), + entries: [ + { binding: 0, resource: { buffer: paramsBuf } }, + { binding: 1, resource: { buffer: slot.dataBuffer } }, + { binding: 2, resource: { buffer: binsBuffer } }, + ], + }); + const histPass = encoder.beginComputePass(); + histPass.setPipeline(this.histPipeline); + histPass.setBindGroup(0, histGroup); + histPass.dispatchWorkgroups(Math.ceil(slot.width / 16), Math.ceil(slot.height / 16)); + histPass.end(); + + encoder.copyBufferToBuffer(binsBuffer, 0, readBuffer, 0, 256 * 4); + this.device.queue.submit([encoder.finish()]); + + await readBuffer.mapAsync(GPUMapMode.READ); + const rawBins = new Uint32Array(readBuffer.getMappedRange().slice(0)); + readBuffer.unmap(); + binsBuffer.destroy(); + readBuffer.destroy(); + paramsBuf.destroy(); + + // Normalize (match CPU: divide by max count) + let maxCount = 0; + for (let i = 0; i < 256; i++) if (rawBins[i] > maxCount) maxCount = rawBins[i]; + const result = new Array(256); + if (maxCount > 0) { + for (let i = 0; i < 256; i++) result[i] = rawBins[i] / maxCount; + } else { + for (let i = 0; i < 256; i++) result[i] = 0; + } + return result; + } +} + +let gpuColormapEngine: GPUColormapEngine | null = null; + +/** Get or create the singleton GPU colormap engine. Returns null if WebGPU unavailable. */ +export async function getGPUColormapEngine(): Promise { + if (gpuColormapEngine) return gpuColormapEngine; + // Reuse the GPU device from webgpu-fft + try { + const { getGPUDevice } = await import("./webgpu-fft"); + const device = await getGPUDevice(); + if (!device) return null; + gpuColormapEngine = new GPUColormapEngine(device); + return gpuColormapEngine; + } catch { + return null; + } +} + +/** Query the GPU's max buffer size in bytes. Returns 0 if WebGPU unavailable. */ +export async function getGPUMaxBufferSize(): Promise { + try { + if (!navigator.gpu) return 0; + const adapter = await navigator.gpu.requestAdapter(); + if (!adapter) return 0; + return adapter.limits.maxStorageBufferBindingSize || adapter.limits.maxBufferSize || 0; + } catch { + return 0; + } +} diff --git a/widget/js/control-customizer.tsx b/widget/js/control-customizer.tsx new file mode 100644 index 00000000..3ca9602d --- /dev/null +++ b/widget/js/control-customizer.tsx @@ -0,0 +1,174 @@ +import * as React from "react"; +import Box from "@mui/material/Box"; +import Typography from "@mui/material/Typography"; +import Switch from "@mui/material/Switch"; +import Tooltip from "@mui/material/Tooltip"; +import Divider from "@mui/material/Divider"; +import IconButton from "@mui/material/IconButton"; +import Button from "@mui/material/Button"; +import Menu from "@mui/material/Menu"; +import TuneIcon from "@mui/icons-material/Tune"; + +import { + addToolGroup, + compactToolLabel, + computeToolVisibility, + getControlPresetIds, + getControlPresetLabel, + getWidgetToolGroups, + removeToolGroup, + resolvePresetHiddenTools, +} from "./tool-parity"; + +type ToolSetter = React.Dispatch>; + +type ThemeColors = { + controlBg: string; + text: string; + border: string; + textMuted?: string; + accent?: string; +}; + +type ControlCustomizerProps = { + widgetName: string; + hiddenTools: string[]; + setHiddenTools: ToolSetter; + disabledTools: string[]; + setDisabledTools: ToolSetter; + themeColors: ThemeColors; + labelOverrides?: Record; +}; + +const switchStyles = { + small: { + "& .MuiSwitch-thumb": { width: 12, height: 12 }, + "& .MuiSwitch-switchBase": { padding: "4px" }, + }, +}; + +const presetButton = { + fontSize: 10, + py: 0.25, + px: 1, + minWidth: 0, +}; + +export function ControlCustomizer({ + widgetName, + hiddenTools, + setHiddenTools, + disabledTools, + setDisabledTools, + themeColors, + labelOverrides, +}: ControlCustomizerProps) { + const [anchor, setAnchor] = React.useState(null); + const groups = React.useMemo( + () => getWidgetToolGroups(widgetName).filter((group) => group !== "all"), + [widgetName], + ); + const visibility = React.useMemo( + () => computeToolVisibility(widgetName, disabledTools, hiddenTools), + [widgetName, disabledTools, hiddenTools], + ); + + const setGroupVisible = React.useCallback((group: string, visible: boolean) => { + setHiddenTools((prev) => { + if (visible) return removeToolGroup(widgetName, prev, group); + return addToolGroup(widgetName, prev, group); + }); + }, [setHiddenTools, widgetName]); + + const setGroupLocked = React.useCallback((group: string, locked: boolean) => { + setDisabledTools((prev) => { + if (locked) return addToolGroup(widgetName, prev, group); + return removeToolGroup(widgetName, prev, group); + }); + }, [setDisabledTools, widgetName]); + + const applyPreset = React.useCallback((presetId: string) => { + setHiddenTools(resolvePresetHiddenTools(widgetName, presetId)); + }, [setHiddenTools, widgetName]); + + return ( + <> + + setAnchor(e.currentTarget)} + sx={{ p: 0.25, ml: 0.5, color: themeColors.text }} + > + + + + setAnchor(null)} + anchorOrigin={{ vertical: "bottom", horizontal: "right" }} + transformOrigin={{ vertical: "top", horizontal: "right" }} + PaperProps={{ + sx: { + bgcolor: themeColors.controlBg, + color: themeColors.text, + border: `1px solid ${themeColors.border}`, + p: 0.5, + minWidth: 280, + }, + }} + > + + Presets + + {getControlPresetIds().map((presetId) => ( + + ))} + + + + + Per-group + {groups.map((group) => { + const label = labelOverrides?.[group] ?? compactToolLabel(group); + const hidden = visibility.isHidden(group); + const locked = visibility.isLocked(group); + return ( + + {label} + + Show + setGroupVisible(group, e.target.checked)} + inputProps={{ "aria-label": `show-${group}` }} + sx={switchStyles.small} + /> + Lock + setGroupLocked(group, e.target.checked)} + inputProps={{ "aria-label": `lock-${group}` }} + sx={switchStyles.small} + disabled={hidden} + /> + + + ); + })} + + + + ); +} diff --git a/widget/js/format.ts b/widget/js/format.ts new file mode 100644 index 00000000..31f2c4ca --- /dev/null +++ b/widget/js/format.ts @@ -0,0 +1,40 @@ +/** Convert anywidget DataView/ArrayBuffer to Uint8Array. */ +export function extractBytes(dataView: DataView | ArrayBuffer | Uint8Array): Uint8Array { + if (dataView instanceof Uint8Array) return dataView; + if (dataView instanceof ArrayBuffer) return new Uint8Array(dataView); + if (dataView && "buffer" in dataView) { + return new Uint8Array(dataView.buffer, dataView.byteOffset, dataView.byteLength); + } + return new Uint8Array(0); +} + +/** Extract Float32Array from anywidget DataView. Returns null if empty. */ +export function extractFloat32(dataView: DataView | ArrayBuffer | Uint8Array): Float32Array | null { + const bytes = extractBytes(dataView); + if (bytes.length === 0) return null; + return new Float32Array(bytes.buffer, bytes.byteOffset, bytes.byteLength / 4); +} + +/** Download a Blob as a file. */ +export function downloadBlob(blob: Blob, filename: string): void { + const link = document.createElement("a"); + link.download = filename; + const url = URL.createObjectURL(blob); + link.href = url; + link.click(); + // Defer revocation to ensure browser has time to start the download + setTimeout(() => URL.revokeObjectURL(url), 60000); +} + +/** Download a DataView as a file (e.g. GIF/ZIP from Python). */ +export function downloadDataView(dataView: DataView, filename: string, mimeType: string): void { + const buf = new Uint8Array(dataView.buffer as ArrayBuffer, dataView.byteOffset, dataView.byteLength); + downloadBlob(new Blob([buf as BlobPart], { type: mimeType }), filename); +} + +/** Format number with exponential notation for large/small values. */ +export function formatNumber(val: number, decimals: number = 2): string { + if (val === 0) return "0"; + if (Math.abs(val) >= 1000 || Math.abs(val) < 0.01) return val.toExponential(decimals); + return val.toFixed(decimals); +} diff --git a/widget/js/histogram.ts b/widget/js/histogram.ts new file mode 100644 index 00000000..c2f96a61 --- /dev/null +++ b/widget/js/histogram.ts @@ -0,0 +1,19 @@ +/** Compute normalized histogram bins from Float32Array. Returns array of 0-1 values. */ +export function computeHistogramFromBytes(data: Float32Array | null, numBins = 256): number[] { + if (!data || data.length === 0) return new Array(numBins).fill(0); + const bins = new Array(numBins).fill(0); + let min = Infinity, max = -Infinity; + for (let i = 0; i < data.length; i++) { + const v = data[i]; + if (isFinite(v)) { if (v < min) min = v; if (v > max) max = v; } + } + if (!isFinite(min) || !isFinite(max) || min === max) return bins; + const range = max - min; + for (let i = 0; i < data.length; i++) { + const v = data[i]; + if (isFinite(v)) bins[Math.min(numBins - 1, Math.floor(((v - min) / range) * numBins))]++; + } + const maxCount = Math.max(...bins); + if (maxCount > 0) for (let i = 0; i < numBins; i++) bins[i] /= maxCount; + return bins; +} diff --git a/widget/js/index.jsx b/widget/js/index.jsx deleted file mode 100644 index a3341f63..00000000 --- a/widget/js/index.jsx +++ /dev/null @@ -1,33 +0,0 @@ -import * as React from "react"; -import * as ReactDOM from "react-dom/client"; - -function Widget({ model }) { - const [count, setCount] = React.useState(model.get("count")); - - React.useEffect(() => { - const onChange = () => setCount(model.get("count")); - model.on("change:count", onChange); - return () => model.off("change:count", onChange); - }, [model]); - - const handleClick = () => { - model.set("count", count + 1); - model.save_changes(); - }; - - return ( -
-

quantem.widget

-

Count: {count}

- -
- ); -} - -function render({ model, el }) { - const root = ReactDOM.createRoot(el); - root.render(); - return () => root.unmount(); -} - -export default { render }; diff --git a/widget/js/scalebar.ts b/widget/js/scalebar.ts new file mode 100644 index 00000000..041b4754 --- /dev/null +++ b/widget/js/scalebar.ts @@ -0,0 +1,444 @@ +/** + * Shared scale bar, colorbar, and overlay utilities for all canvas-based widgets. + * Provides HiDPI-aware rendering with automatic unit conversion. + */ + +import { formatNumber } from "./format"; + +export type ScaleUnit = "Å" | "mrad" | "px" | "Å⁻¹"; + +/** Round a physical value to a "nice" number (1, 2, 5, 10, 20, 50, ...) */ +export function roundToNiceValue(value: number): number { + if (value <= 0) return 1; + const magnitude = Math.pow(10, Math.floor(Math.log10(value))); + const normalized = value / magnitude; + if (normalized < 1.5) return magnitude; + if (normalized < 3.5) return 2 * magnitude; + if (normalized < 7.5) return 5 * magnitude; + return 10 * magnitude; +} + +/** Format scale bar label with appropriate unit and auto-conversion (Å→nm, mrad→rad, Å⁻¹→nm⁻¹) */ +export function formatScaleLabel(value: number, unit: ScaleUnit): string { + const nice = roundToNiceValue(value); + if (unit === "Å") { + if (nice >= 10) return `${Math.round(nice / 10)} nm`; + return nice >= 1 ? `${Math.round(nice)} Å` : `${nice.toFixed(2)} Å`; + } + if (unit === "Å⁻¹") { + // 10 Å⁻¹ = 1 nm⁻¹ + if (nice >= 10) return `${Math.round(nice / 10)} nm⁻¹`; + return nice >= 1 ? `${Math.round(nice)} Å⁻¹` : `${nice.toFixed(2)} Å⁻¹`; + } + if (unit === "px") { + return nice >= 1 ? `${Math.round(nice)} px` : `${nice.toFixed(1)} px`; + } + if (nice >= 1000) return `${Math.round(nice / 1000)} rad`; + return nice >= 1 ? `${Math.round(nice)} mrad` : `${nice.toFixed(2)} mrad`; +} + +const FONT = "-apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + +/** + * Draw scale bar and zoom indicator on a high-DPI UI canvas. + * Renders crisp text/lines independent of the image resolution. + */ +export function drawScaleBarHiDPI( + canvas: HTMLCanvasElement, + dpr: number, + zoom: number, + pixelSize: number, + unit: "Å" | "mrad" | "px", + imageWidth: number, +) { + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + ctx.clearRect(0, 0, canvas.width, canvas.height); + ctx.save(); + ctx.scale(dpr, dpr); + + const cssWidth = canvas.width / dpr; + const cssHeight = canvas.height / dpr; + const scaleX = cssWidth / imageWidth; + const effectiveZoom = zoom * scaleX; + + const targetBarPx = 60; + const barThickness = 5; + const fontSize = 16; + const margin = 12; + + const targetPhysical = (targetBarPx / effectiveZoom) * pixelSize; + const nicePhysical = roundToNiceValue(targetPhysical); + const barPx = (nicePhysical / pixelSize) * effectiveZoom; + + const barY = cssHeight - margin; + const barX = cssWidth - barPx - margin; + + ctx.shadowColor = "rgba(0, 0, 0, 0.5)"; + ctx.shadowBlur = 2; + ctx.shadowOffsetX = 1; + ctx.shadowOffsetY = 1; + + ctx.fillStyle = "white"; + ctx.fillRect(barX, barY, barPx, barThickness); + + const label = formatScaleLabel(nicePhysical, unit); + ctx.font = `${fontSize}px ${FONT}`; + ctx.fillStyle = "white"; + ctx.textAlign = "center"; + ctx.textBaseline = "bottom"; + ctx.fillText(label, barX + barPx / 2, barY - 4); + + ctx.textAlign = "left"; + ctx.textBaseline = "bottom"; + ctx.fillText(`${zoom.toFixed(1)}×`, margin, cssHeight - margin + barThickness); + + ctx.restore(); +} + +/** + * Draw reciprocal-space scale bar on an FFT overlay canvas. + * Only draws when fftPixelSize > 0 (i.e. real-space calibration is available). + */ +export function drawFFTScaleBarHiDPI( + canvas: HTMLCanvasElement, + dpr: number, + fftZoom: number, + fftPixelSize: number, + imageWidth: number, +) { + const ctx = canvas.getContext("2d"); + if (!ctx || fftPixelSize <= 0) return; + + ctx.save(); + ctx.scale(dpr, dpr); + + const cssWidth = canvas.width / dpr; + const cssHeight = canvas.height / dpr; + const scaleX = cssWidth / imageWidth; + const effectiveZoom = fftZoom * scaleX; + + const targetBarPx = 60; + const barThickness = 5; + const fontSize = 16; + const margin = 12; + + const targetPhysical = (targetBarPx / effectiveZoom) * fftPixelSize; + const nicePhysical = roundToNiceValue(targetPhysical); + const barPx = (nicePhysical / fftPixelSize) * effectiveZoom; + + const barY = cssHeight - margin; + const barX = cssWidth - barPx - margin; + + ctx.shadowColor = "rgba(0, 0, 0, 0.5)"; + ctx.shadowBlur = 2; + ctx.shadowOffsetX = 1; + ctx.shadowOffsetY = 1; + + ctx.fillStyle = "white"; + ctx.fillRect(barX, barY, barPx, barThickness); + + const label = formatScaleLabel(nicePhysical, "Å⁻¹"); + ctx.font = `${fontSize}px ${FONT}`; + ctx.fillStyle = "white"; + ctx.textAlign = "center"; + ctx.textBaseline = "bottom"; + ctx.fillText(label, barX + barPx / 2, barY - 4); + + ctx.textAlign = "left"; + ctx.textBaseline = "bottom"; + ctx.fillText(`${fftZoom.toFixed(1)}×`, margin, cssHeight - margin + barThickness); + + ctx.restore(); +} + +/** + * Draw a vertical colorbar on a canvas context (already DPR-scaled by caller). + * Gradient strip on right edge with vmin/vmax labels and optional log indicator. + */ +export function drawColorbar( + ctx: CanvasRenderingContext2D, + cssW: number, + cssH: number, + lut: Uint8Array, + vmin: number, + vmax: number, + logScale: boolean, +) { + const barW = 12; + const barH = Math.round(cssH * 0.6); + const barX = cssW - barW - 12; + const barY = Math.round((cssH - barH) / 2); + + // Gradient strip (bottom=vmin, top=vmax) + for (let row = 0; row < barH; row++) { + const t = 1 - row / (barH - 1); + const lutIdx = Math.round(t * 255); + const r = lut[lutIdx * 3]; + const g = lut[lutIdx * 3 + 1]; + const b = lut[lutIdx * 3 + 2]; + ctx.fillStyle = `rgb(${r},${g},${b})`; + ctx.fillRect(barX, barY + row, barW, 1); + } + + // Border + ctx.strokeStyle = "rgba(255,255,255,0.5)"; + ctx.lineWidth = 1; + ctx.strokeRect(barX, barY, barW, barH); + + // Labels with drop shadow + ctx.shadowColor = "rgba(0, 0, 0, 0.7)"; + ctx.shadowBlur = 2; + ctx.shadowOffsetX = 1; + ctx.shadowOffsetY = 1; + ctx.font = `11px ${FONT}`; + ctx.fillStyle = "white"; + ctx.textAlign = "right"; + ctx.textBaseline = "bottom"; + ctx.fillText(formatNumber(vmax), barX - 4, barY + 6); + ctx.textBaseline = "top"; + ctx.fillText(formatNumber(vmin), barX - 4, barY + barH - 4); + if (logScale) { + ctx.textBaseline = "middle"; + ctx.fillText("log", barX - 4, barY + barH / 2); + } +} + +// ============================================================================ +// Publication-quality figure export +// ============================================================================ + +export interface ExportFigureOptions { + /** Colormapped image canvas at native resolution (no zoom/pan). */ + imageCanvas: HTMLCanvasElement; + /** Figure title drawn above the image. */ + title?: string; + /** Colormap LUT (256 × 3 bytes) for the colorbar. */ + lut?: Uint8Array; + /** Data range for colorbar labels. */ + vmin?: number; + vmax?: number; + logScale?: boolean; + /** Pixel size in Å (for scale bar computation). */ + pixelSize?: number; + showColorbar?: boolean; + showScaleBar?: boolean; + /** Upscale factor for high-resolution output (default 4). Image pixels use nearest-neighbor for sharp edges. */ + scale?: number; + /** Callback to draw annotations (ROI, profile, markers) on the image. ctx is pre-translated to image origin and scaled. */ + drawAnnotations?: (ctx: CanvasRenderingContext2D) => void; +} + +/** + * Create a publication-quality figure canvas with title, scale bar, colorbar, + * and baked-in annotations. Returns an HTMLCanvasElement — caller can toBlob() + download. + */ +export function exportFigure(options: ExportFigureOptions): HTMLCanvasElement { + const { + imageCanvas, + title, + lut, + vmin = 0, + vmax = 1, + logScale = false, + pixelSize = 0, + showColorbar = true, + showScaleBar = true, + scale: s = 4, + drawAnnotations, + } = options; + + const imgW = imageCanvas.width; + const imgH = imageCanvas.height; + + // Layout (in logical coordinates — scaled to canvas pixels by ctx.scale) + const pad = 20; + const titleH = title ? 28 : 0; + const titleGap = title ? 8 : 0; + const hasCb = showColorbar && lut && vmin !== vmax; + const cbWidth = hasCb ? 20 : 0; + const cbGap = hasCb ? 12 : 0; + const cbLabelW = hasCb ? 60 : 0; + + const totalW = pad + imgW + cbGap + cbWidth + cbLabelW + pad; + const totalH = pad + titleH + titleGap + imgH + pad; + + const canvas = document.createElement("canvas"); + canvas.width = totalW * s; + canvas.height = totalH * s; + const ctx = canvas.getContext("2d")!; + + // Scale all drawing operations + ctx.scale(s, s); + + // White background + ctx.fillStyle = "white"; + ctx.fillRect(0, 0, totalW, totalH); + + // Title + if (title) { + ctx.fillStyle = "black"; + ctx.font = `bold 18px ${FONT}`; + ctx.textAlign = "left"; + ctx.textBaseline = "top"; + ctx.fillText(title, pad, pad); + } + + const imgX = pad; + const imgY = pad + titleH + titleGap; + + // Image (nearest-neighbor for sharp pixels) + ctx.imageSmoothingEnabled = false; + ctx.drawImage(imageCanvas, imgX, imgY, imgW, imgH); + ctx.imageSmoothingEnabled = true; + + // Annotations + if (drawAnnotations) { + ctx.save(); + ctx.translate(imgX, imgY); + drawAnnotations(ctx); + ctx.restore(); + } + + // Scale bar (white with drop shadow, positioned at bottom-right of image) + if (showScaleBar && pixelSize > 0) { + const targetBarPx = Math.max(60, imgW * 0.15); + const barThickness = Math.max(4, Math.round(imgH * 0.012)); + const fontSize = Math.max(14, Math.round(imgH * 0.04)); + const margin = Math.max(12, Math.round(imgW * 0.03)); + + const targetPhysical = targetBarPx * pixelSize; + const nicePhysical = roundToNiceValue(targetPhysical); + const barPx = nicePhysical / pixelSize; + + const barY = imgY + imgH - margin; + const barX = imgX + imgW - barPx - margin; + + ctx.shadowColor = "rgba(0, 0, 0, 0.5)"; + ctx.shadowBlur = 2; + ctx.shadowOffsetX = 1; + ctx.shadowOffsetY = 1; + + ctx.fillStyle = "white"; + ctx.fillRect(barX, barY, barPx, barThickness); + + const label = formatScaleLabel(nicePhysical, "Å"); + ctx.font = `bold ${fontSize}px ${FONT}`; + ctx.fillStyle = "white"; + ctx.textAlign = "center"; + ctx.textBaseline = "bottom"; + ctx.fillText(label, barX + barPx / 2, barY - 4); + + ctx.shadowColor = "transparent"; + ctx.shadowBlur = 0; + ctx.shadowOffsetX = 0; + ctx.shadowOffsetY = 0; + } + + // Colorbar (vertical gradient strip to the right of image) + if (hasCb && lut) { + const cbX = imgX + imgW + cbGap; + const cbY = imgY; + const cbH = imgH; + + for (let row = 0; row < cbH; row++) { + const t = 1 - row / (cbH - 1); + const lutIdx = Math.round(t * 255); + const r = lut[lutIdx * 3]; + const g = lut[lutIdx * 3 + 1]; + const b = lut[lutIdx * 3 + 2]; + ctx.fillStyle = `rgb(${r},${g},${b})`; + ctx.fillRect(cbX, cbY + row, cbWidth, 1); + } + + ctx.strokeStyle = "black"; + ctx.lineWidth = 1; + ctx.strokeRect(cbX, cbY, cbWidth, cbH); + + ctx.fillStyle = "black"; + ctx.font = `12px ${FONT}`; + ctx.textAlign = "left"; + ctx.textBaseline = "top"; + ctx.fillText(formatNumber(vmax), cbX + cbWidth + 4, cbY); + ctx.textBaseline = "bottom"; + ctx.fillText(formatNumber(vmin), cbX + cbWidth + 4, cbY + cbH); + if (logScale) { + ctx.textBaseline = "middle"; + ctx.fillText("log", cbX + cbWidth + 4, cbY + cbH / 2); + } + } + + return canvas; +} + +/** + * Convert a canvas to a PDF blob by embedding JPEG data in a minimal PDF. + * Zero external dependencies — uses the DCTDecode filter (native JPEG in PDF). + */ +export async function canvasToPDF(canvas: HTMLCanvasElement, quality = 0.95): Promise { + const jpegBlob = await new Promise((resolve) => + canvas.toBlob((b) => resolve(b!), "image/jpeg", quality)); + const jpegBytes = new Uint8Array(await jpegBlob.arrayBuffer()); + const w = canvas.width; + const h = canvas.height; + + // Build PDF objects + const contentStream = `q ${w} 0 0 ${h} 0 0 cm /I0 Do Q`; + const objects: string[] = []; + const offsets: number[] = []; + + // Helper to track object positions + let pdf = "%PDF-1.4\n"; + + // Object 1: Catalog + offsets.push(pdf.length); + objects.push("1 0 obj\n<< /Type /Catalog /Pages 2 0 R >>\nendobj\n"); + pdf += objects[0]; + + // Object 2: Pages + offsets.push(pdf.length); + objects.push("2 0 obj\n<< /Type /Pages /Kids [3 0 R] /Count 1 >>\nendobj\n"); + pdf += objects[1]; + + // Object 3: Page + offsets.push(pdf.length); + objects.push(`3 0 obj\n<< /Type /Page /Parent 2 0 R /MediaBox [0 0 ${w} ${h}] /Contents 4 0 R /Resources << /XObject << /I0 5 0 R >> >> >>\nendobj\n`); + pdf += objects[2]; + + // Object 4: Content stream + offsets.push(pdf.length); + objects.push(`4 0 obj\n<< /Length ${contentStream.length} >>\nstream\n${contentStream}\nendstream\nendobj\n`); + pdf += objects[3]; + + // Object 5: Image (JPEG) — build as binary + const imgHeader = `5 0 obj\n<< /Type /XObject /Subtype /Image /Width ${w} /Height ${h} /ColorSpace /DeviceRGB /BitsPerComponent 8 /Filter /DCTDecode /Length ${jpegBytes.length} >>\nstream\n`; + const imgFooter = "\nendstream\nendobj\n"; + + // Convert text part to bytes + const encoder = new TextEncoder(); + const headerBytes = encoder.encode(pdf + imgHeader); + const footerBytes = encoder.encode(imgFooter); + + // Build xref + const imgOffset = pdf.length; + offsets.push(imgOffset); + const afterImage = headerBytes.length + jpegBytes.length + footerBytes.length; + + const xrefOffset = afterImage; + let xref = `xref\n0 6\n0000000000 65535 f \n`; + for (let i = 0; i < offsets.length; i++) { + xref += `${String(offsets[i]).padStart(10, "0")} 00000 n \n`; + } + xref += `trailer\n<< /Size 6 /Root 1 0 R >>\nstartxref\n${xrefOffset}\n%%EOF\n`; + const xrefBytes = encoder.encode(xref); + + // Combine all parts + const result = new Uint8Array(headerBytes.length + jpegBytes.length + footerBytes.length + xrefBytes.length); + result.set(headerBytes, 0); + result.set(jpegBytes, headerBytes.length); + result.set(footerBytes, headerBytes.length + jpegBytes.length); + result.set(xrefBytes, headerBytes.length + jpegBytes.length + footerBytes.length); + + return new Blob([result], { type: "application/pdf" }); +} diff --git a/widget/js/show2d/index.tsx b/widget/js/show2d/index.tsx new file mode 100644 index 00000000..aacf5c43 --- /dev/null +++ b/widget/js/show2d/index.tsx @@ -0,0 +1,4185 @@ +/** + * Show2D - Static 2D image viewer with gallery support. + * + * Features: + * - Single image or gallery mode with configurable columns + * - Scroll to zoom, double-click to reset + * - WebGPU-accelerated FFT with default 3x zoom + * - Equal-sized FFT and histogram panels + * - Click to select image in gallery mode + */ + +import * as React from "react"; +import { createRender, useModelState } from "@anywidget/react"; +import Box from "@mui/material/Box"; +import Typography from "@mui/material/Typography"; +import Stack from "@mui/material/Stack"; +import Select from "@mui/material/Select"; +import MenuItem from "@mui/material/MenuItem"; +import Menu from "@mui/material/Menu"; +import Switch from "@mui/material/Switch"; +import Slider from "@mui/material/Slider"; +import Button from "@mui/material/Button"; +import Tooltip from "@mui/material/Tooltip"; +import { useTheme } from "../theme"; +import { drawScaleBarHiDPI, drawFFTScaleBarHiDPI, drawColorbar, roundToNiceValue, exportFigure, canvasToPDF } from "../scalebar"; +import JSZip from "jszip"; +import { extractFloat32, formatNumber, downloadBlob } from "../format"; +import { computeHistogramFromBytes } from "../histogram"; +import { findDataRange, applyLogScale, percentileClip, sliderRange, computeStats } from "../stats"; +import { ControlCustomizer } from "../control-customizer"; +import { computeToolVisibility } from "../tool-parity"; + +function InfoTooltip({ text, theme = "dark" }: { text: React.ReactNode; theme?: "light" | "dark" }) { + const isDark = theme === "dark"; + const content = typeof text === "string" + ? {text} + : text; + return ( + + + + ); +} + +function KeyboardShortcuts({ items }: { items: [string, string][] }) { + return ( + + + {items.map(([key, desc], i) => ( + {key}{desc} + ))} + + + ); +} + +const upwardMenuProps = { + anchorOrigin: { vertical: "top" as const, horizontal: "left" as const }, + transformOrigin: { vertical: "bottom" as const, horizontal: "left" as const }, + sx: { zIndex: 9999 }, +}; +import { getWebGPUFFT, WebGPUFFT, fft2d, fft2dAsync, fftshift, computeMagnitude, autoEnhanceFFT, nextPow2, applyHannWindow2D, getGPUInfo } from "../webgpu-fft"; +import { COLORMAPS, COLORMAP_NAMES, renderToOffscreen, renderToOffscreenReuse, GPUColormapEngine, getGPUColormapEngine, getGPUMaxBufferSize } from "../colormaps"; +import "./show2d.css"; + +const MIN_ZOOM = 0.5; +const MAX_ZOOM = 20; + +const DPR = window.devicePixelRatio || 1; + +interface HistogramProps { + data: Float32Array | null; + precomputedBins?: number[] | null; // GPU-computed bins bypass computeHistogramFromBytes + vminPct: number; + vmaxPct: number; + onRangeChange: (min: number, max: number) => void; + width?: number; + height?: number; + theme?: "light" | "dark"; + dataMin?: number; + dataMax?: number; +} + +function Histogram({ data, precomputedBins, vminPct, vmaxPct, onRangeChange, width = 110, height = 40, theme = "dark", dataMin = 0, dataMax = 1 }: HistogramProps) { + const canvasRef = React.useRef(null); + const cpuBins = React.useMemo(() => precomputedBins ? null : computeHistogramFromBytes(data), [data, precomputedBins]); + const bins = precomputedBins || cpuBins || new Array(256).fill(0); + const isDark = theme === "dark"; + const colors = isDark ? { bg: "#1a1a1a", barActive: "#888", barInactive: "#444", border: "#333" } : { bg: "#f0f0f0", barActive: "#666", barInactive: "#bbb", border: "#ccc" }; + + React.useEffect(() => { + const canvas = canvasRef.current; + if (!canvas) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + const dpr = window.devicePixelRatio || 1; + canvas.width = width * dpr; + canvas.height = height * dpr; + ctx.scale(dpr, dpr); + ctx.fillStyle = colors.bg; + ctx.fillRect(0, 0, width, height); + const displayBins = 64; + const binRatio = Math.floor(bins.length / displayBins); + const reducedBins: number[] = []; + for (let i = 0; i < displayBins; i++) { + let sum = 0; + for (let j = 0; j < binRatio; j++) sum += bins[i * binRatio + j] || 0; + reducedBins.push(sum / binRatio); + } + const maxVal = Math.max(...reducedBins, 0.001); + const barWidth = width / displayBins; + const vminBin = Math.floor((vminPct / 100) * displayBins); + const vmaxBin = Math.floor((vmaxPct / 100) * displayBins); + for (let i = 0; i < displayBins; i++) { + const barHeight = (reducedBins[i] / maxVal) * (height - 2); + ctx.fillStyle = (i >= vminBin && i <= vmaxBin) ? colors.barActive : colors.barInactive; + ctx.fillRect(i * barWidth + 0.5, height - barHeight, Math.max(1, barWidth - 1), barHeight); + } + }, [bins, vminPct, vmaxPct, width, height, colors]); + + return ( + + + { const [newMin, newMax] = v as number[]; onRangeChange(Math.min(newMin, newMax - 1), Math.max(newMax, newMin + 1)); }} + min={0} max={100} size="small" valueLabelDisplay="auto" + valueLabelFormat={(pct) => { const val = dataMin + (pct / 100) * (dataMax - dataMin); return val >= 1000 ? val.toExponential(1) : val.toFixed(1); }} + sx={{ width, py: 0, "& .MuiSlider-thumb": { width: 8, height: 8 }, "& .MuiSlider-rail": { height: 2 }, "& .MuiSlider-track": { height: 2 }, "& .MuiSlider-valueLabel": { fontSize: 10, padding: "2px 4px" } }} + /> + {(() => { const v = dataMin + (vminPct / 100) * (dataMax - dataMin); return v >= 1000 ? v.toExponential(1) : v.toFixed(1); })()}{(() => { const v = dataMin + (vmaxPct / 100) * (dataMax - dataMin); return v >= 1000 ? v.toExponential(1) : v.toFixed(1); })()} + + ); +} + +// ============================================================================ +// Line profile sampling (bilinear interpolation along line) +// ============================================================================ +function sampleLineProfile(data: Float32Array, w: number, h: number, row0: number, col0: number, row1: number, col1: number): Float32Array { + const dc = col1 - col0; + const dr = row1 - row0; + const len = Math.sqrt(dc * dc + dr * dr); + const n = Math.max(2, Math.ceil(len)); + const out = new Float32Array(n); + for (let i = 0; i < n; i++) { + const t = i / (n - 1); + const c = col0 + t * dc; + const r = row0 + t * dr; + const ci = Math.floor(c), ri = Math.floor(r); + const cf = c - ci, rf = r - ri; + const c0c = Math.max(0, Math.min(w - 1, ci)); + const c1c = Math.max(0, Math.min(w - 1, ci + 1)); + const r0c = Math.max(0, Math.min(h - 1, ri)); + const r1c = Math.max(0, Math.min(h - 1, ri + 1)); + out[i] = data[r0c * w + c0c] * (1 - cf) * (1 - rf) + + data[r0c * w + c1c] * cf * (1 - rf) + + data[r1c * w + c0c] * (1 - cf) * rf + + data[r1c * w + c1c] * cf * rf; + } + return out; +} + +function pointToSegmentDistance(col: number, row: number, col0: number, row0: number, col1: number, row1: number): number { + const dc = col1 - col0; + const dr = row1 - row0; + const lenSq = dc * dc + dr * dr; + if (lenSq <= 1e-12) return Math.sqrt((col - col0) ** 2 + (row - row0) ** 2); + const tRaw = ((col - col0) * dc + (row - row0) * dr) / lenSq; + const t = Math.max(0, Math.min(1, tRaw)); + const projCol = col0 + t * dc; + const projRow = row0 + t * dr; + return Math.sqrt((col - projCol) ** 2 + (row - projRow) ** 2); +} + +// ============================================================================ +// FFT peak finder (snap to Bragg spot with sub-pixel centroid refinement) +// ============================================================================ +function findFFTPeak(mag: Float32Array, width: number, height: number, col: number, row: number, radius: number): { row: number; col: number } { + // Find brightest pixel in search window + const c0 = Math.max(0, Math.floor(col) - radius); + const r0 = Math.max(0, Math.floor(row) - radius); + const c1 = Math.min(width - 1, Math.floor(col) + radius); + const r1 = Math.min(height - 1, Math.floor(row) + radius); + let bestCol = Math.round(col), bestRow = Math.round(row), bestVal = -Infinity; + for (let ir = r0; ir <= r1; ir++) { + for (let ic = c0; ic <= c1; ic++) { + const val = mag[ir * width + ic]; + if (val > bestVal) { bestVal = val; bestCol = ic; bestRow = ir; } + } + } + // Sub-pixel refinement via weighted centroid in 3×3 window + const wc0 = Math.max(0, bestCol - 1), wc1 = Math.min(width - 1, bestCol + 1); + const wr0 = Math.max(0, bestRow - 1), wr1 = Math.min(height - 1, bestRow + 1); + let sumW = 0, sumWC = 0, sumWR = 0; + for (let ir = wr0; ir <= wr1; ir++) { + for (let ic = wc0; ic <= wc1; ic++) { + const w = mag[ir * width + ic]; + sumW += w; sumWC += w * ic; sumWR += w * ir; + } + } + if (sumW > 0) return { row: sumWR / sumW, col: sumWC / sumW }; + return { row: bestRow, col: bestCol }; +} + +const FFT_SNAP_RADIUS = 5; + +// ============================================================================ +// Types +// ============================================================================ +type ZoomState = { zoom: number; panX: number; panY: number }; + +// ============================================================================ +// Constants +// ============================================================================ +const SINGLE_IMAGE_TARGET = 500; +const GALLERY_IMAGE_TARGET = 300; +const DEFAULT_FFT_ZOOM = 3; +const PROFILE_COLORS = ["#4fc3f7", "#81c784", "#ffb74d", "#ce93d8", "#ef5350", "#ffd54f", "#90a4ae", "#a1887f"]; +type ROIItem = { row: number; col: number; shape: string; radius: number; radius_inner: number; width: number; height: number; color: string; line_width: number; highlight: boolean }; +const ROI_COLORS = ["#4fc3f7", "#81c784", "#ffb74d", "#ce93d8", "#ef5350", "#ffd54f", "#90a4ae", "#a1887f"]; +const RESIZE_HIT_AREA_PX = 10; + +function drawROI( + ctx: CanvasRenderingContext2D, + x: number, y: number, + shape: "circle" | "square" | "rectangle" | "annular", + radius: number, w: number, h: number, + activeColor: string, inactiveColor: string, + active: boolean = false, innerRadius: number = 0 +): void { + const strokeColor = active ? activeColor : inactiveColor; + ctx.strokeStyle = strokeColor; + if (shape === "circle") { + ctx.beginPath(); ctx.arc(x, y, radius, 0, Math.PI * 2); ctx.stroke(); + } else if (shape === "square") { + ctx.strokeRect(x - radius, y - radius, radius * 2, radius * 2); + } else if (shape === "rectangle") { + ctx.strokeRect(x - w / 2, y - h / 2, w, h); + } else if (shape === "annular") { + ctx.beginPath(); ctx.arc(x, y, radius, 0, Math.PI * 2); ctx.stroke(); + ctx.strokeStyle = active ? "#0ff" : inactiveColor; + ctx.beginPath(); ctx.arc(x, y, innerRadius, 0, Math.PI * 2); ctx.stroke(); + ctx.fillStyle = (active ? activeColor : inactiveColor) + "15"; + ctx.beginPath(); ctx.arc(x, y, radius, 0, Math.PI * 2); ctx.arc(x, y, innerRadius, 0, Math.PI * 2, true); ctx.fill(); + ctx.strokeStyle = strokeColor; + } + if (active) { + ctx.beginPath(); + ctx.moveTo(x - 5, y); ctx.lineTo(x + 5, y); + ctx.moveTo(x, y - 5); ctx.lineTo(x, y + 5); + ctx.stroke(); + } +} + +// ============================================================================ +// Crop ROI region from raw float32 data for ROI-scoped FFT +// ============================================================================ +function cropROIRegion( + data: Float32Array, imgW: number, imgH: number, + roi: ROIItem, +): { cropped: Float32Array; cropW: number; cropH: number } | null { + const shape = roi.shape || "circle"; + let x0: number, y0: number, x1: number, y1: number; + + if (shape === "rectangle") { + const hw = roi.width / 2; + const hh = roi.height / 2; + x0 = Math.max(0, Math.floor(roi.col - hw)); + y0 = Math.max(0, Math.floor(roi.row - hh)); + x1 = Math.min(imgW, Math.ceil(roi.col + hw)); + y1 = Math.min(imgH, Math.ceil(roi.row + hh)); + } else { + const r = roi.radius; + x0 = Math.max(0, Math.floor(roi.col - r)); + y0 = Math.max(0, Math.floor(roi.row - r)); + x1 = Math.min(imgW, Math.ceil(roi.col + r)); + y1 = Math.min(imgH, Math.ceil(roi.row + r)); + } + + const cropW = x1 - x0; + const cropH = y1 - y0; + if (cropW < 2 || cropH < 2) return null; + + const cropped = new Float32Array(cropW * cropH); + + if (shape === "circle" || shape === "annular") { + const r = roi.radius; + const rSq = r * r; + for (let dy = 0; dy < cropH; dy++) { + for (let dx = 0; dx < cropW; dx++) { + const imgX = x0 + dx; + const imgY = y0 + dy; + const distSq = (imgX - roi.col) * (imgX - roi.col) + (imgY - roi.row) * (imgY - roi.row); + cropped[dy * cropW + dx] = distSq <= rSq ? data[imgY * imgW + imgX] : 0; + } + } + } else { + for (let dy = 0; dy < cropH; dy++) { + const srcOffset = (y0 + dy) * imgW + x0; + cropped.set(data.subarray(srcOffset, srcOffset + cropW), dy * cropW); + } + } + + return { cropped, cropW, cropH }; +} + +// ============================================================================ +// Main Component +// ============================================================================ +// Show4DSTEM-style UI constants +const typography = { + label: { fontSize: 11 }, + labelSmall: { fontSize: 10 }, + value: { fontSize: 10, fontFamily: "monospace" }, +}; +const SPACING = { XS: 4, SM: 8, MD: 12, LG: 16 }; +const controlRow = { + display: "flex", + alignItems: "center", + gap: `${SPACING.SM}px`, + px: 1, + py: 0.5, + width: "fit-content", +}; +const compactButton = { + fontSize: 10, + py: 0.25, + px: 1, + minWidth: 0, + "&.Mui-disabled": { + color: "#666", + borderColor: "#444", + }, +}; +const switchStyles = { + small: { "& .MuiSwitch-thumb": { width: 12, height: 12 }, "& .MuiSwitch-switchBase": { padding: "4px" } }, +}; +const sliderStyles = { + small: { py: 0, "& .MuiSlider-thumb": { width: 10, height: 10 }, "& .MuiSlider-rail": { height: 2 }, "& .MuiSlider-track": { height: 2 } }, +}; + +function Show2D() { + // Theme + const { themeInfo, colors: tc } = useTheme(); + const themeColors = { + ...tc, + accentGreen: themeInfo.theme === "dark" ? "#0f0" : "#1a7a1a", + }; + + const themedSelect = { + fontSize: 10, + bgcolor: themeColors.controlBg, + color: themeColors.text, + "& .MuiSelect-select": { py: 0.5 }, + "& .MuiOutlinedInput-notchedOutline": { borderColor: themeColors.border }, + "&:hover .MuiOutlinedInput-notchedOutline": { borderColor: themeColors.accent }, + }; + + const themedMenuProps = { + ...upwardMenuProps, + PaperProps: { sx: { bgcolor: themeColors.controlBg, color: themeColors.text, border: `1px solid ${themeColors.border}` } }, + }; + + // Model state + const [nImages] = useModelState("n_images"); + const [width] = useModelState("width"); + const [height] = useModelState("height"); + const [frameBytes] = useModelState("frame_bytes"); + const [labels] = useModelState("labels"); + const [title] = useModelState("title"); + const [displayBinFactor] = useModelState("_display_bin_factor"); + const [, setGpuMaxBufferMB] = useModelState("_gpu_max_buffer_mb"); + const [widgetVersion] = useModelState("widget_version"); + const [cmap, setCmap] = useModelState("cmap"); + const [ncols] = useModelState("ncols"); + + // Display options + const [logScale, setLogScale] = useModelState("log_scale"); + const [autoContrast, setAutoContrast] = useModelState("auto_contrast"); + const [traitVmin] = useModelState("vmin"); + const [traitVmax] = useModelState("vmax"); + const [traitVmins] = useModelState<(number | null)[] | null>("vmins"); + const [traitVmaxs] = useModelState<(number | null)[] | null>("vmaxs"); + const [zoomRowTrait] = useModelState("zoom_row"); + const [zoomColTrait] = useModelState("zoom_col"); + const [diffMode, setDiffMode] = useModelState("diff_mode"); + const [diffReference] = useModelState("diff_reference"); + // Align removed — diff = A − B (no shift). Drift correction happens upstream. + const alignDy = 0; + const alignDx = 0; + + // Customization + const [canvasSizeTrait] = useModelState("size"); + const [smooth, setSmooth] = useModelState("smooth"); + const imageRenderingStyle = smooth ? "auto" : "pixelated"; + + // Scale bar + const [pixelSize] = useModelState("pixel_size"); + const [scaleBarVisible] = useModelState("scale_bar_visible"); + + // UI visibility + const [showControls] = useModelState("show_controls"); + const [showStats] = useModelState("show_stats"); + const [disabledTools, setDisabledTools] = useModelState("disabled_tools"); + const [hiddenTools, setHiddenTools] = useModelState("hidden_tools"); + const [statsMean] = useModelState("stats_mean"); + const [statsMin] = useModelState("stats_min"); + const [statsMax] = useModelState("stats_max"); + const [statsStd] = useModelState("stats_std"); + + // Analysis Panels (FFT + Histogram) + const [showFft, setShowFft] = useModelState("show_fft"); + const [fftWindow, setFftWindow] = useModelState("fft_window"); + + // Selection + const [selectedIdx, setSelectedIdx] = useModelState("selected_idx"); + + // ROI + const [roiActive, setRoiActive] = useModelState("roi_active"); + const [roiList, setRoiList] = useModelState("roi_list"); + const [roiSelectedIdx, setRoiSelectedIdx] = useModelState("roi_selected_idx"); + const [imageRotations, setImageRotations] = useModelState("image_rotations"); + const [isDraggingROI, setIsDraggingROI] = React.useState(false); + const [isDraggingResize, setIsDraggingResize] = React.useState(false); + const [isDraggingResizeInner, setIsDraggingResizeInner] = React.useState(false); + const [isHoveringResize, setIsHoveringResize] = React.useState(false); + const [isHoveringResizeInner, setIsHoveringResizeInner] = React.useState(false); + const resizeAspectRef = React.useRef(null); + const [newRoiShape, setNewRoiShape] = React.useState<"circle" | "square" | "rectangle" | "annular">("square"); + const [exportAnchor, setExportAnchor] = React.useState(null); + const selectedRoi = roiSelectedIdx >= 0 && roiSelectedIdx < (roiList?.length ?? 0) ? roiList[roiSelectedIdx] : null; + + const toolVisibility = React.useMemo( + () => computeToolVisibility("Show2D", disabledTools, hiddenTools), + [disabledTools, hiddenTools], + ); + const hideDisplay = toolVisibility.isHidden("display"); + const hideHistogram = toolVisibility.isHidden("histogram"); + const hideStats = toolVisibility.isHidden("stats"); + const hideView = toolVisibility.isHidden("view"); + const hideExport = toolVisibility.isHidden("export"); + const hideRoi = toolVisibility.isHidden("roi"); + const hideProfile = toolVisibility.isHidden("profile"); + + const lockDisplay = toolVisibility.isLocked("display"); + const lockHistogram = toolVisibility.isLocked("histogram"); + const lockStats = toolVisibility.isLocked("stats"); + const lockNavigation = toolVisibility.isLocked("navigation"); + const lockView = toolVisibility.isLocked("view"); + const lockExport = toolVisibility.isLocked("export"); + const lockRoi = toolVisibility.isLocked("roi"); + const lockProfile = toolVisibility.isLocked("profile"); + const effectiveShowFft = showFft && !hideDisplay; + + const updateSelectedRoi = (updates: Partial) => { + if (lockRoi) return; + if (roiSelectedIdx < 0 || !roiList) return; + const newList = [...roiList]; + newList[roiSelectedIdx] = { ...newList[roiSelectedIdx], ...updates }; + setRoiList(newList); + }; + + React.useEffect(() => { + if (hideRoi && roiActive) { + setRoiActive(false); + setRoiSelectedIdx(-1); + } + }, [hideRoi, roiActive, setRoiActive, setRoiSelectedIdx]); + + // Canvas refs + const canvasRefs = React.useRef<(HTMLCanvasElement | null)[]>([]); + const overlayRefs = React.useRef<(HTMLCanvasElement | null)[]>([]); + const imageContainerRefs = React.useRef<(HTMLDivElement | null)[]>([]); + const fftContainerRefs = React.useRef<(HTMLDivElement | null)[]>([]); + const singleFftContainerRef = React.useRef(null); + const fftCanvasRef = React.useRef(null); + const [canvasReady, setCanvasReady] = React.useState(0); // Trigger re-render when refs attached + + // Zoom/Pan state - per-image when not linked, shared when linked + const [initialZoom] = useModelState("initial_zoom"); + const [linkPan, setLinkPan] = useModelState("link_pan"); + const [imgHeight] = useModelState("height"); + const [imgWidth] = useModelState("width"); + // Note: pan derived from zoom_row/zoom_col is applied via a useEffect AFTER canvasW/canvasH + // are computed (see "Initial pan from zoom_row/zoom_col" effect below). + const initialZoomState: ZoomState = React.useMemo( + () => ({ zoom: Math.max(MIN_ZOOM, Math.min(MAX_ZOOM, initialZoom || 1)), panX: 0, panY: 0 }), + [initialZoom] + ); + void linkPan; void setLinkPan; void imgWidth; void imgHeight; + const [zoomStates, setZoomStates] = React.useState>(new Map()); + const [linkedZoomState, setLinkedZoomState] = React.useState(initialZoomState); + const [linkedZoom, setLinkedZoom] = useModelState("link_zoom"); + const [isDraggingPan, setIsDraggingPan] = React.useState(false); + const [panStart, setPanStart] = React.useState<{ x: number, y: number, pX: number, pY: number } | null>(null); + + // Helper to get zoom state for an image. zoom and pan link independently: + // zoom from linkedZoomState if linkedZoom else per-image + // pan from linkedZoomState if linkPan else per-image + const getZoomState = React.useCallback((idx: number): ZoomState => { + const per = zoomStates.get(idx) || initialZoomState; + return { + zoom: linkedZoom ? linkedZoomState.zoom : per.zoom, + panX: linkPan ? linkedZoomState.panX : per.panX, + panY: linkPan ? linkedZoomState.panY : per.panY, + }; + }, [linkedZoom, linkPan, linkedZoomState, zoomStates, initialZoomState]); + + // Helper to set zoom state for an image. zoom and pan honored independently: + // zoom: writes to linkedZoomState if linkedZoom, else per-image + // pan: writes to linkedZoomState if linkPan, else per-image + const setZoomState = React.useCallback((idx: number, state: ZoomState) => { + if (linkedZoom || linkPan) { + setLinkedZoomState(prev => ({ + zoom: linkedZoom ? state.zoom : prev.zoom, + panX: linkPan ? state.panX : prev.panX, + panY: linkPan ? state.panY : prev.panY, + })); + } + if (!linkedZoom || !linkPan) { + setZoomStates(prev => { + const m = new Map(prev); + const cur = m.get(idx) || initialZoomState; + m.set(idx, { + zoom: linkedZoom ? cur.zoom : state.zoom, + panX: linkPan ? cur.panX : state.panX, + panY: linkPan ? cur.panY : state.panY, + }); + return m; + }); + } + }, [linkedZoom, linkPan, initialZoomState]); + + // FFT zoom/pan state (single mode) + const [fftZoom, setFftZoom] = React.useState(DEFAULT_FFT_ZOOM); + const [fftPanX, setFftPanX] = React.useState(0); + const [fftPanY, setFftPanY] = React.useState(0); + const [isDraggingFftPan, setIsDraggingFftPan] = React.useState(false); + const [fftPanStart, setFftPanStart] = React.useState<{ x: number, y: number, pX: number, pY: number } | null>(null); + + // Histogram state — per-image contrast ranges (gallery) or single (one image) + const [linkedContrast, setLinkedContrast] = useModelState("link_contrast"); + const [linkedContrastState, setLinkedContrastState] = React.useState<{ vminPct: number; vmaxPct: number }>({ vminPct: 0, vmaxPct: 100 }); + const [contrastStates, setContrastStates] = React.useState>(new Map()); + // Ref mirror for fast slider path (bypass React effect batching) + const contrastRef = React.useRef<{ linked: { vminPct: number; vmaxPct: number }; perImage: Map }>({ linked: { vminPct: 0, vmaxPct: 100 }, perImage: new Map() }); + const sliderRafRef = React.useRef(0); + const getContrastState = React.useCallback((idx: number) => { + if (linkedContrast) return linkedContrastState; + return contrastStates.get(idx) || { vminPct: 0, vmaxPct: 100 }; + }, [linkedContrast, linkedContrastState, contrastStates]); + const setContrastState = React.useCallback((idx: number, state: { vminPct: number; vmaxPct: number }) => { + // Update ref immediately (for fast rAF render) + if (linkedContrast) { + contrastRef.current.linked = state; + setLinkedContrastState(state); + } else { + contrastRef.current.perImage.set(idx, state); + setContrastStates(prev => new Map(prev).set(idx, state)); + } + // Fast path: direct GPU render via rAF, bypassing React effect batching + const engine = gpuCmapRef.current; + if (engine && gpuCmapReadyRef.current && engine.slotCount >= nImages) { + cancelAnimationFrame(sliderRafRef.current); + sliderRafRef.current = requestAnimationFrame(() => { + const cachedRanges = dataRangesRef.current; + if (cachedRanges.length === 0) return; + const lut = COLORMAPS[cmapRef.current] || COLORMAPS.inferno; + engine.uploadLUT(cmapRef.current, lut); + const indices = Array.from({ length: nImages }, (_, i) => i); + const ranges: { vmin: number; vmax: number }[] = []; + for (let i = 0; i < nImages; i++) { + const cs = linkedContrast ? contrastRef.current.linked : (contrastRef.current.perImage.get(i) || { vminPct: 0, vmaxPct: 100 }); + let cr = cachedRanges[i]; + if (!cr || cr.min === cr.max) { + if (rawDataRef.current && rawDataRef.current[i]) cr = findDataRange(rawDataRef.current[i]); + } + cr = cr || { min: 0, max: 1 }; + if (cs.vminPct > 0 || cs.vmaxPct < 100) { + ranges.push(sliderRange(cr.min, cr.max, cs.vminPct, cs.vmaxPct)); + } else { + ranges.push({ vmin: cr.min, vmax: cr.max }); + } + } + const ls = logScaleRef.current ?? false; + const bitmaps = engine.renderSlotsToImageBitmap(indices, ranges, ls); + if (bitmaps && bitmaps[0]) { + for (let i = 0; i < bitmaps.length; i++) { + const offscreen = mainOffscreensRef.current[i]; + if (offscreen && bitmaps[i]) offscreen.getContext("2d")?.drawImage(bitmaps[i], 0, 0); + } + setOffscreenVersion(v => v + 1); + } + }); + } + }, [linkedContrast, nImages]); + // Convenience accessors for active image + const activeContrastIdx = nImages > 1 ? selectedIdx : 0; + const imageVminPct = getContrastState(activeContrastIdx).vminPct; + const imageVmaxPct = getContrastState(activeContrastIdx).vmaxPct; + + const [imageHistogramData, setImageHistogramData] = React.useState(null); + const [imageHistogramBins, setImageHistogramBins] = React.useState(null); + const [imageDataRange, setImageDataRange] = React.useState<{ min: number; max: number }>({ min: 0, max: 1 }); + + // FFT display state (single mode) + const [fftVminPct, setFftVminPct] = React.useState(0); + const [fftVmaxPct, setFftVmaxPct] = React.useState(100); + const [fftHistogramData, setFftHistogramData] = React.useState(null); + const [fftDataRange, setFftDataRange] = React.useState<{ min: number; max: number }>({ min: 0, max: 1 }); + const [fftColormap, setFftColormap] = React.useState("inferno"); + const [fftScaleMode, setFftScaleMode] = React.useState<"linear" | "log" | "power">("linear"); + const [fftAuto, setFftAuto] = React.useState(true); + const [fftStats, setFftStats] = React.useState(null); + const [fftShowColorbar, setFftShowColorbar] = React.useState(false); + + // FFT loading state — shown as a pulsing overlay while FFT computes + const [fftComputing, setFftComputing] = React.useState(false); + const [fftProgress, setFftProgress] = React.useState(""); + + // Cursor readout state + const [cursorInfo, setCursorInfo] = React.useState<{ row: number; col: number; value: number } | null>(null); + + // Colorbar state (single image mode only) + const [showColorbar, setShowColorbar] = React.useState(false); + + // Inset magnifier state + const [showLens, setShowLens] = React.useState(false); + const [lensPos, setLensPos] = React.useState<{ row: number; col: number } | null>(null); + const [lensMag, setLensMag] = React.useState(4); // magnification 2×–8× + const [lensDisplaySize, setLensDisplaySize] = React.useState(128); // CSS px 64–256 + const [lensAnchor, setLensAnchor] = React.useState<{ x: number; y: number } | null>(null); // custom position (CSS px from top-left of canvas) + const [isDraggingLens, setIsDraggingLens] = React.useState(false); + const [isResizingLens, setIsResizingLens] = React.useState(false); + const [isHoveringLensEdge, setIsHoveringLensEdge] = React.useState(false); + const lensDragStartRef = React.useRef<{ mx: number; my: number; ax: number; ay: number } | null>(null); + const lensResizeStartRef = React.useRef<{ my: number; startSize: number } | null>(null); + const lensCanvasRef = React.useRef(null); + + // FFT d-spacing measurement + const [fftClickInfo, setFftClickInfo] = React.useState<{ + row: number; col: number; distPx: number; + spatialFreq: number | null; dSpacing: number | null; + } | null>(null); + const fftClickStartRef = React.useRef<{ x: number; y: number } | null>(null); + const fftOverlayRef = React.useRef(null); + + // Line profile state + const [profileActive, setProfileActive] = React.useState(false); + const [profileLine, setProfileLine] = useModelState<{ row: number; col: number }[]>("profile_line"); + const [profileDataAll, setProfileDataAll] = React.useState<(Float32Array | null)[]>([]); + React.useEffect(() => { + if (hideProfile && profileActive) { + setProfileActive(false); + } + }, [hideProfile, profileActive]); + const profileCanvasRef = React.useRef(null); + const profileBaseImageRef = React.useRef(null); + const profileLayoutRef = React.useRef<{ padLeft: number; plotW: number; padTop: number; plotH: number; gMin: number; gMax: number; totalDist: number; xUnit: string } | null>(null); + + // Sync profile points from model state + const profilePoints = profileLine || []; + const setProfilePoints = (pts: { row: number; col: number }[]) => setProfileLine(pts); + + // Distance measurement state (JS-only, not persisted) + const [measureActive, setMeasureActive] = React.useState(false); + const [measurePoints, setMeasurePoints] = React.useState<{row: number; col: number}[]>([]); + + // FFT zoom/pan state (gallery mode — per-image or linked) + const [galleryFftStates, setGalleryFftStates] = React.useState>(new Map()); + const [linkedFftZoomState, setLinkedFftZoomState] = React.useState({ zoom: DEFAULT_FFT_ZOOM, panX: 0, panY: 0 }); + const [fftPanningIdx, setFftPanningIdx] = React.useState(null); + const getGalleryFftState = React.useCallback((idx: number) => { + if (linkedZoom) return linkedFftZoomState; + return galleryFftStates.get(idx) || { zoom: DEFAULT_FFT_ZOOM, panX: 0, panY: 0 }; + }, [linkedZoom, linkedFftZoomState, galleryFftStates]); + const setGalleryFftState = React.useCallback((idx: number, state: ZoomState) => { + if (linkedZoom) { + setLinkedFftZoomState(state); + } else { + setGalleryFftStates(prev => new Map(prev).set(idx, state)); + } + }, [linkedZoom]); + + // Resizable state (gallery starts smaller) + const [canvasSize, setCanvasSize] = React.useState(nImages > 1 ? GALLERY_IMAGE_TARGET : SINGLE_IMAGE_TARGET); + + // Sync initial sizes from traits + React.useEffect(() => { + if (canvasSizeTrait > 0) setCanvasSize(canvasSizeTrait); + }, [canvasSizeTrait]); + + const [isResizingCanvas, setIsResizingCanvas] = React.useState(false); + const [resizeStart, setResizeStart] = React.useState<{ x: number, y: number, size: number } | null>(null); + + // Profile height resize + const [profileHeight, setProfileHeight] = React.useState(76); + const [isResizingProfile, setIsResizingProfile] = React.useState(false); + const [profileResizeStart, setProfileResizeStart] = React.useState<{ y: number; height: number } | null>(null); + + // WebGPU FFT + const gpuFFTRef = React.useRef(null); + const gpuReadyRef = React.useRef(false); + const rawDataRef = React.useRef(null); + const diffCanvasRefs = React.useRef<(HTMLCanvasElement | null)[]>([]); + const diffFftCanvasRef = React.useRef(null); + const diffFftMagRef = React.useRef(null); + + // WebGPU colormap engine — uses refs (not state) to avoid re-triggering + // effects when GPU initializes. Effects check refs opportunistically: + // on first render they use CPU, on subsequent renders (data/slider change) + // they use GPU if available. No double computation. + const gpuCmapRef = React.useRef(null); + const gpuCmapReadyRef = React.useRef(false); + + // Cached offscreen canvases for main image rendering (avoids per-zoom/pan recompute) + const mainOffscreensRef = React.useRef([]); + const mainImgDatasRef = React.useRef([]); + const logBufferRef = React.useRef(null); + const colorbarVminRef = React.useRef(0); + const colorbarVmaxRef = React.useRef(1); + const [offscreenVersion, setOffscreenVersion] = React.useState(0); + + // Truthful first-render signal: flipped ONCE after the first colormap pass has + // actually painted. Python side observes `_js_rendered` and prints the real + // end-to-end wall clock. Two rAFs ensure the browser has composited before we + // fire, so the printed time reflects "user can see the widget," not "data arrived." + const [, setJsRendered] = useModelState("_js_rendered"); + const firstRenderFiredRef = React.useRef(false); + React.useEffect(() => { + if (firstRenderFiredRef.current) return; + if (offscreenVersion === 0) return; + firstRenderFiredRef.current = true; + requestAnimationFrame(() => requestAnimationFrame(() => setJsRendered(true))); + }, [offscreenVersion, setJsRendered]); + + // Inline FFT refs for gallery mode + const fftCanvasRefs = React.useRef<(HTMLCanvasElement | null)[]>([]); + const fftOffscreensRef = React.useRef<(HTMLCanvasElement | null)[]>([]); + const fftMagCacheGalleryRef = React.useRef<(Float32Array | null)[]>([]); + const galleryFftDimsRef = React.useRef<{ w: number; h: number } | null>(null); + const [galleryFftMagVersion, setGalleryFftMagVersion] = React.useState(0); + + // Cached FFT magnitude for single image mode (avoids recomputing on zoom/pan) + const fftMagCacheRef = React.useRef(null); + const [fftMagVersion, setFftMagVersion] = React.useState(0); + // Generation counter for FFT — coalesces rapid ROI drag events to ≤1 FFT/frame + const fftGenRef = React.useRef(0); + + // Cached FFT offscreen canvas for single mode (avoids reprocessing on zoom/pan) + const fftOffscreenRef = React.useRef(null); + const [fftOffscreenVersion, setFftOffscreenVersion] = React.useState(0); + + // ROI FFT state: when ROI + FFT are both active, compute FFT of cropped ROI region + const [fftCropDims, setFftCropDims] = React.useState<{ cropWidth: number; cropHeight: number; fftWidth: number; fftHeight: number } | null>(null); + + // Layout calculations + const isGallery = nImages > 1; + const showDiffPanel = diffMode && nImages >= 2; + const diffPanelCount = showDiffPanel ? Math.max(0, nImages - 1) : 0; + const effectiveNcols = Math.min(ncols, nImages) + diffPanelCount; + const diffOtherIndices = React.useMemo( + () => Array.from({ length: nImages }, (_, i) => i).filter(i => i !== diffReference), + [nImages, diffReference] + ); + const displayScale = canvasSize / Math.max(width, height); + const canvasW = Math.round(width * displayScale); + const canvasH = Math.round(height * displayScale); + + // Initial pan from zoom_row/zoom_col — runs once after first render with valid canvas dims. + // panX/panY computed so target image (zoomRow, zoomCol) lands at canvas center after transform: + // ctx.translate(cx+panX, cy+panY) ⋅ scale(zoom) ⋅ translate(-cx,-cy) + // target screen = cx + panX + zoom * (target_canvas - cx) = cx + // ⟹ panX = zoom * (cx - target_canvas) = zoom * canvasW * (0.5 - col/width) + const initialPanAppliedRef = React.useRef(false); + React.useEffect(() => { + if (initialPanAppliedRef.current) return; + if (zoomRowTrait == null && zoomColTrait == null) return; + if (canvasW <= 0 || canvasH <= 0 || width <= 0 || height <= 0) return; + const z = initialZoomState.zoom; + const panX = zoomColTrait != null ? z * canvasW * (0.5 - zoomColTrait / width) : 0; + const panY = zoomRowTrait != null ? z * canvasH * (0.5 - zoomRowTrait / height) : 0; + setLinkedZoomState({ zoom: z, panX, panY }); + setZoomStates(prev => { + const m = new Map(prev); + for (let i = 0; i < nImages; i++) m.set(i, { zoom: z, panX, panY }); + return m; + }); + initialPanAppliedRef.current = true; + }, [zoomRowTrait, zoomColTrait, canvasW, canvasH, width, height, nImages, initialZoomState.zoom]); + const floatsPerImage = width * height; + const galleryGridWidth = isGallery ? effectiveNcols * canvasW + (effectiveNcols - 1) * 8 : canvasW; + const profileCanvasWidth = galleryGridWidth; + + // ROI FFT active: both ROI and FFT on, with a selected ROI + const roiFftActive = effectiveShowFft && roiActive && roiSelectedIdx >= 0 && roiSelectedIdx < (roiList?.length ?? 0); + + // Stable key for ROI geometry — only changes when the selected ROI's geometry changes, + // not when other ROIs move or roiList gets a new reference from unrelated edits. + // Shared by both ROI FFT and preview panel to avoid redundant recomputes. + const selectedRoiKey = React.useMemo(() => { + if (!roiList || roiSelectedIdx < 0 || roiSelectedIdx >= roiList.length) return ""; + const r = roiList[roiSelectedIdx]; + return `${r.row},${r.col},${r.radius},${r.radius_inner},${r.width},${r.height},${r.shape}`; + }, [roiList, roiSelectedIdx]); + const roiFftKey = roiFftActive ? selectedRoiKey : ""; + + // Extract raw float32 bytes and parse into Float32Arrays + const allFloats = React.useMemo(() => extractFloat32(frameBytes), [frameBytes]); + + // Initialize WebGPU FFT + colormap engine on mount. + // Sets refs (not state) — no effect re-triggers on GPU init. + // Effects pick up GPU on their next natural re-run (data/slider change). + React.useEffect(() => { + getWebGPUFFT().then(fft => { + if (fft) { + gpuFFTRef.current = fft; + gpuReadyRef.current = true; + const info = getGPUInfo(); + console.log(`[Show2D] WebGPU FFT initialized — ${info || "GPU"}`); + } else { + console.log("[Show2D] WebGPU unavailable — using CPU Worker fallback"); + } + }); + getGPUColormapEngine().then(engine => { + if (engine) { + gpuCmapRef.current = engine; + gpuCmapReadyRef.current = true; + console.log("[Show2D] WebGPU colormap engine initialized"); + // Report GPU memory to Python for auto-bin budget + getGPUMaxBufferSize().then(bytes => { + if (bytes > 0) setGpuMaxBufferMB(Math.floor(bytes / (1024 * 1024))); + }); + // Upload data if already parsed (GPU init may be slower than data arrival). + // Do NOT call setState — that would re-trigger effects and cause double + // computation. Instead, upload data and do a warm-up render via rAF. + // This compiles the GPU pipeline in the background so the first user + // interaction is fast (~100ms instead of ~750ms cold start). + if (rawDataRef.current && rawDataRef.current.length > 0) { + const nImg = rawDataRef.current.length; + for (let i = 0; i < nImg; i++) { + const d = rawDataRef.current[i]; + if (d) engine.uploadData(i, d, width, height); + } + const lut = COLORMAPS[cmap] || COLORMAPS.inferno; + engine.uploadLUT(cmap, lut); + gpuDataVersionRef.current++; + // Warm-up: render once to compile GPU pipeline + fill canvases. + // Uses full data range (no slider adjustment) for the initial frame. + requestAnimationFrame(async () => { + const offscreens = mainOffscreensRef.current; + const imgDatas = mainImgDatasRef.current; + if (offscreens.length === 0 || imgDatas.length === 0) return; + const cachedRanges = dataRangesRef.current; + if (cachedRanges.length === 0) return; + const indices = Array.from({ length: nImg }, (_, i) => i); + const ranges = cachedRanges.map(r => ({ vmin: r.min, vmax: r.max })); + const ofs = indices.map(i => offscreens[i] || null); + const ids = indices.map(i => imgDatas[i] || null); + const logSc = logScaleRef.current ?? false; + await engine.renderSlots(indices, ranges, ofs, ids, logSc); + setOffscreenVersion(v => v + 1); + }); + } + } + }); + }, []); + + const [dataVersion, setDataVersion] = React.useState(0); + + // Keep inline FFT ref arrays in sync with nImages + React.useEffect(() => { + fftCanvasRefs.current = fftCanvasRefs.current.slice(0, nImages); + fftOffscreensRef.current = fftOffscreensRef.current.slice(0, nImages); + }, [nImages]); + + // FFT of diff (n=2 only). Computes A − B in JS at full image resolution from rawDataRef, + // feeds to FFT pipeline. Recomputes when raw data changes. + React.useEffect(() => { + if (!effectiveShowFft || !showDiffPanel || nImages !== 2) return; + const raw = rawDataRef.current; + if (!raw || raw.length < 2 || !raw[0] || !raw[1]) return; + const a = raw[0], b = raw[1]; + const bytes = new Float32Array(width * height); + for (let i = 0; i < bytes.length; i++) bytes[i] = a[i] - b[i]; + const canvas = diffFftCanvasRef.current; + if (!canvas) return; + const fftW = nextPow2(width), fftH = nextPow2(height); + const real = new Float32Array(fftW * fftH); + const imag = new Float32Array(fftW * fftH); + const src = new Float32Array(bytes); + if (fftWindow) applyHannWindow2D(src, width, height); + const padR = Math.floor((fftH - height) / 2), padC = Math.floor((fftW - width) / 2); + for (let r = 0; r < height; r++) { + for (let c = 0; c < width; c++) real[(r + padR) * fftW + c + padC] = src[r * width + c]; + } + let cancelled = false; + (async () => { + const result = await fft2dAsync(real, imag, fftW, fftH, false); + if (cancelled) return; + const mag = computeMagnitude(result.real, result.imag); + fftshift(mag, fftW, fftH); + diffFftMagRef.current = mag; + const { min, max } = autoEnhanceFFT(mag, fftW, fftH); + const off = renderToOffscreen(mag, fftW, fftH, COLORMAPS[fftColormap] || COLORMAPS.inferno, min, max); + if (!off) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + ctx.imageSmoothingEnabled = fftW < canvasW || fftH < canvasH; + ctx.clearRect(0, 0, canvas.width, canvas.height); + ctx.drawImage(off, 0, 0, fftW, fftH, 0, 0, canvasW, canvasH); + })(); + return () => { cancelled = true; }; + }, [effectiveShowFft, showDiffPanel, nImages, dataVersion, width, height, fftWindow, fftColormap, canvasW, canvasH]); + + // Diff panels render — DYNAMIC. One per non-reference image: image[ref] − image[i]. + // Computed at canvas resolution from raw float data, re-running on zoom/pan/align change. + // For n=2: alignDy/dx applied to non-ref image. For n>2: no align (per-pair align not yet supported). + React.useEffect(() => { + if (!showDiffPanel) return; + const raw = rawDataRef.current; + if (!raw || raw.length < 2) return; + const ref = diffReference; + const a = raw[ref]; + if (!a) return; + diffOtherIndices.forEach((otherIdx, slot) => { + renderDiffPanel(slot, a, raw[otherIdx], otherIdx); + }); + // forEach inlines below — extracted as effect helper. + function renderDiffPanel(slot: number, refData: Float32Array, otherData: Float32Array | undefined, otherIdx: number) { + if (!otherData) return; + const canvas = diffCanvasRefs.current[slot]; + if (!canvas) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + const zs0 = getZoomState(ref); + const zs1 = getZoomState(otherIdx); + const useAlign = nImages === 2; + const adY = useAlign ? alignDy : 0; + const adX = useAlign ? alignDx : 0; + const a = refData, b = otherData; + const cw = canvasW, ch = canvasH; + const cx = cw / 2, cy = ch / 2; + const sx = width / cw, sy = height / ch; + const diff = new Float32Array(cw * ch); + let mn = Infinity, mx = -Infinity; + // Smooth: bilinear (slower, sub-pixel correct). !Smooth: nearest neighbor (faster, pixelated). + const Hm1 = height - 1, Wm1 = width - 1; + const a_panX = zs0.panX, a_panY = zs0.panY, a_zoom = zs0.zoom; + const b_panX = zs1.panX, b_panY = zs1.panY, b_zoom = zs1.zoom; + if (smooth) { + for (let y = 0; y < ch; y++) { + const ayu = (y - cy - a_panY) / a_zoom + cy; + const byu = (y - cy - b_panY) / b_zoom + cy; + const aRowF = ayu * sy; + const bRowF = byu * sy - adY; + const aR0 = aRowF | 0, bR0 = bRowF | 0; + const aFr = aRowF - aR0, bFr = bRowF - bR0; + const aRowOOB = aR0 < 0 || aR0 >= Hm1; + const bRowOOB = bR0 < 0 || bR0 >= Hm1; + const aRowOff = aR0 * width; + const bRowOff = bR0 * width; + const rowOff = y * cw; + for (let x = 0; x < cw; x++) { + const axu = (x - cx - a_panX) / a_zoom + cx; + const bxu = (x - cx - b_panX) / b_zoom + cx; + const aColF = axu * sx; + const bColF = bxu * sx - adX; + const aC0 = aColF | 0, bC0 = bColF | 0; + let v = 0; + if (!aRowOOB && !bRowOOB && aC0 >= 0 && aC0 < Wm1 && bC0 >= 0 && bC0 < Wm1) { + const aFc = aColF - aC0, bFc = bColF - bC0; + const ai = aRowOff + aC0; + const bi = bRowOff + bC0; + const aV = (a[ai] * (1 - aFc) + a[ai + 1] * aFc) * (1 - aFr) + + (a[ai + width] * (1 - aFc) + a[ai + width + 1] * aFc) * aFr; + const bV = (b[bi] * (1 - bFc) + b[bi + 1] * bFc) * (1 - bFr) + + (b[bi + width] * (1 - bFc) + b[bi + width + 1] * bFc) * bFr; + v = aV - bV; + } + diff[rowOff + x] = v; + if (v < mn) mn = v; + if (v > mx) mx = v; + } + } + } else { + for (let y = 0; y < ch; y++) { + const ayu = (y - cy - a_panY) / a_zoom + cy; + const byu = (y - cy - b_panY) / b_zoom + cy; + const aRow = (ayu * sy + 0.5) | 0; + const bRow = (byu * sy - adY + 0.5) | 0; + const aRowOK = aRow >= 0 && aRow < height; + const bRowOK = bRow >= 0 && bRow < height; + const aRowOff = aRow * width; + const bRowOff = bRow * width; + const rowOff = y * cw; + for (let x = 0; x < cw; x++) { + const axu = (x - cx - a_panX) / a_zoom + cx; + const bxu = (x - cx - b_panX) / b_zoom + cx; + const aCol = (axu * sx + 0.5) | 0; + const bCol = (bxu * sx - adX + 0.5) | 0; + let v = 0; + if (aRowOK && bRowOK && aCol >= 0 && aCol < width && bCol >= 0 && bCol < width) { + v = a[aRowOff + aCol] - b[bRowOff + bCol]; + } + diff[rowOff + x] = v; + if (v < mn) mn = v; + if (v > mx) mx = v; + } + } + } + const sym = Math.max(Math.abs(mn), Math.abs(mx)); + // Diff is signed-around-zero — use diverging cmap (RdBu) if user picked a sequential one. + const sequentialCmaps = new Set(["inferno", "viridis", "plasma", "magma", "hot", "gray", "turbo"]); + const diffCmap = sequentialCmaps.has(cmap) ? "RdBu" : cmap; + const off = renderToOffscreen(diff, cw, ch, COLORMAPS[diffCmap] || COLORMAPS.RdBu, -sym, sym); + if (!off) return; + ctx.imageSmoothingEnabled = smooth; + if (smooth) ctx.imageSmoothingQuality = "high"; + ctx.clearRect(0, 0, canvas.width, canvas.height); + ctx.drawImage(off, 0, 0); + } + }, [showDiffPanel, diffOtherIndices, diffReference, nImages, dataVersion, width, height, cmap, smooth, canvasW, canvasH, + alignDy, alignDx, getZoomState, linkedZoom, linkPan, linkedZoomState, zoomStates]); + + React.useEffect(() => { + if (!allFloats || allFloats.length === 0) return; + const dataArrays: Float32Array[] = []; + for (let i = 0; i < nImages; i++) { + const start = i * floatsPerImage; + const imageData = allFloats.subarray(start, start + floatsPerImage); + dataArrays.push(new Float32Array(imageData)); + } + rawDataRef.current = dataArrays; + // Upload to GPU colormap engine if available (ref check, no state trigger) + const engine = gpuCmapRef.current; + if (engine && gpuCmapReadyRef.current) { + for (let i = 0; i < dataArrays.length; i++) engine.uploadData(i, dataArrays[i], width, height); + gpuDataVersionRef.current++; + } + setDataVersion(v => v + 1); + }, [allFloats, nImages, floatsPerImage]); + + // Initialize reusable offscreen canvases (one per image, resized when dimensions change) + React.useEffect(() => { + if (width <= 0 || height <= 0 || nImages <= 0) return; + const canvases: HTMLCanvasElement[] = []; + const imgDatas: ImageData[] = []; + for (let i = 0; i < nImages; i++) { + const canvas = document.createElement("canvas"); + canvas.width = width; + canvas.height = height; + canvases.push(canvas); + imgDatas.push(canvas.getContext("2d")!.createImageData(width, height)); + } + mainOffscreensRef.current = canvases; + mainImgDatasRef.current = imgDatas; + logBufferRef.current = new Float32Array(width * height); + }, [width, height, nImages]); + + // Compute histogram data for the displayed image (reflects log scale) + // GPU path: uses persistent per-slot histogram buffers — no CPU data scan + // CPU fallback: computeHistogramFromBytes (before GPU ready) + React.useEffect(() => { + if (!rawDataRef.current) return; + const idx = nImages > 1 ? selectedIdx : 0; + const raw = rawDataRef.current[idx]; + if (!raw) return; + + // Use cached ranges (no CPU findDataRange scan) + const cachedRaw = rawRangesRef.current[idx]; + const rawRange = cachedRaw || findDataRange(raw); // fallback if cache miss + const range = logScale + ? { min: Math.log1p(Math.max(rawRange.min, 0)), max: Math.log1p(Math.max(rawRange.max, 0)) } + : rawRange; + setImageDataRange(range); + + const engine = gpuCmapRef.current; + if (engine && gpuCmapReadyRef.current && engine.slotCount > idx) { + // GPU histogram — single image, persistent buffers + engine.computeHistogramWithRange(idx, range.min, range.max, logScale).then(bins => { + setImageHistogramBins(bins); + setImageHistogramData(null); + }); + } else { + // CPU fallback (before GPU ready) + const d = logScale ? applyLogScale(raw) : raw; + setImageHistogramBins(null); + setImageHistogramData(d); + } + }, [allFloats, nImages, floatsPerImage, logScale, selectedIdx]); + + // Prevent page scroll when scrolling on canvases (must use native listener with passive: false) + // In gallery mode, only block scroll on the selected image (or all if linkedZoom) + React.useEffect(() => { + const preventDefault = (e: WheelEvent) => e.preventDefault(); + const elements: (HTMLElement | null)[] = isGallery + ? (linkedZoom + ? [ + ...imageContainerRefs.current, + ...(effectiveShowFft ? fftContainerRefs.current : []), + ] + : [ + imageContainerRefs.current[selectedIdx], + ...(effectiveShowFft ? [fftContainerRefs.current[selectedIdx]] : []), + ]) + : [ + imageContainerRefs.current[0], + ...(effectiveShowFft ? [singleFftContainerRef.current] : []), + ]; + elements.forEach(el => el?.addEventListener("wheel", preventDefault, { passive: false })); + return () => elements.forEach(el => el?.removeEventListener("wheel", preventDefault)); + }, [canvasReady, effectiveShowFft, isGallery, selectedIdx, linkedZoom]); + + const gpuDataVersionRef = React.useRef(0); + // Generation counter for colormap — coalesces rapid slider events to ≤1 render per frame + // Cached per-image data ranges — only recomputed when data or logScale changes, NOT on slider drag + const dataRangesRef = React.useRef<{ min: number; max: number }[]>([]); + // Cached log-transformed data — avoids 12×16M log1p calls per slider tick + const logDataCacheRef = React.useRef([]); + // Ref mirrors for async GPU callbacks (avoid stale closures) + const logScaleRef = React.useRef(logScale); + logScaleRef.current = logScale; + const cmapRef = React.useRef(cmap); + cmapRef.current = cmap; + // Auto-contrast cache: GPU-computed percentile ranges per image + const autoContrastCacheRef = React.useRef<{ vmin: number; vmax: number }[]>([]); + + // Cache per-image data ranges (raw AND log) on data change only. + // Log ranges are derived mathematically: log1p(rawMin), log1p(rawMax). + // NO applyLogScale here — GPU shader handles log1p per pixel. + // Log toggle is now free: just pick the right cached ranges. + const rawRangesRef = React.useRef<{ min: number; max: number }[]>([]); + React.useEffect(() => { + if (!rawDataRef.current || rawDataRef.current.length === 0) return; + const engine = gpuCmapRef.current; + const nImg = rawDataRef.current.length; + + if (engine && gpuCmapReadyRef.current && engine.slotCount >= nImg) { + // GPU path: batch compute min/max on GPU (async, updates refs when done) + const indices = Array.from({ length: nImg }, (_, i) => i); + engine.computeRangeBatch(indices).then(rawRanges => { + rawRangesRef.current = rawRanges; + const logRanges = rawRanges.map(r => ({ + min: Math.log1p(Math.max(r.min, 0)), + max: Math.log1p(Math.max(r.max, 0)), + })); + dataRangesRef.current = logScaleRef.current ? logRanges : rawRanges; + }); + } else { + // CPU fallback: scan each image for min/max + const rawRanges: { min: number; max: number }[] = []; + for (let i = 0; i < nImg; i++) { + const rawData = rawDataRef.current[i]; + if (!rawData) { rawRanges.push({ min: 0, max: 1 }); continue; } + rawRanges.push(findDataRange(rawData)); + } + rawRangesRef.current = rawRanges; + const logRanges = rawRanges.map(r => ({ + min: Math.log1p(Math.max(r.min, 0)), + max: Math.log1p(Math.max(r.max, 0)), + })); + dataRangesRef.current = logScale ? logRanges : rawRanges; + } + logDataCacheRef.current = rawDataRef.current.slice(); + }, [dataVersion]); + + // When logScale toggles, just swap cached ranges (no data scan) + React.useEffect(() => { + if (rawRangesRef.current.length === 0) return; + const logRanges = rawRangesRef.current.map(r => ({ + min: Math.log1p(Math.max(r.min, 0)), + max: Math.log1p(Math.max(r.max, 0)), + })); + dataRangesRef.current = logScale ? logRanges : rawRangesRef.current; + }, [logScale]); + + // GPU auto-contrast: batch-compute percentile ranges from GPU histograms. + // One GPU submission for all images. Caches results for synchronous use in render. + React.useEffect(() => { + if (!autoContrast) { autoContrastCacheRef.current = []; return; } + const engine = gpuCmapRef.current; + if (!engine || !gpuCmapReadyRef.current || !rawDataRef.current) return; + const cachedRanges = dataRangesRef.current; + if (cachedRanges.length === 0) return; + const ls = logScale; + const nImg = Math.min(rawDataRef.current.length, engine.slotCount); + if (nImg === 0) return; + + (async () => { + const indices = Array.from({ length: nImg }, (_, i) => i); + const histRanges = indices.map(i => cachedRanges[i] || { min: 0, max: 1 }); + const allBins = await engine.computeHistogramBatch(indices, histRanges, ls); + + const pLow = 2, pHigh = 98; + const acRanges: { vmin: number; vmax: number }[] = []; + for (let k = 0; k < allBins.length; k++) { + const bins = allBins[k]; + const cr = histRanges[k]; + // Percentile from normalized histogram CDF + let sum = 0; + for (let b = 0; b < 256; b++) sum += bins[b]; + let binLow = 0, binHigh = 255; + const targetLow = sum * pLow / 100; + const targetHigh = sum * pHigh / 100; + let running = 0; + for (let b = 0; b < 256; b++) { + running += bins[b]; + if (running >= targetLow && binLow === 0) binLow = b; + if (running >= targetHigh) { binHigh = b; break; } + } + const range = cr.max - cr.min; + acRanges.push({ vmin: cr.min + (binLow / 255) * range, vmax: cr.min + (binHigh / 255) * range }); + } + autoContrastCacheRef.current = acRanges; + console.log(`[Show2D] GPU auto-contrast: ${nImg} images, ${allBins.length} histograms`); + setOffscreenVersion(v => v + 1); + })(); + }, [autoContrast, dataVersion, logScale]); + + // ------------------------------------------------------------------------- + // Data effect: normalize + colormap → reusable offscreen canvases + // GPU path: runs compute shader for all images in one submission + // CPU fallback: per-image applyColormap loop + // (does NOT depend on zoom/pan — avoids recomputing 16M pixels on every pan/zoom) + // ------------------------------------------------------------------------- + React.useEffect(() => { + if (!dataVersion || !rawDataRef.current || rawDataRef.current.length === 0) return; + if (mainOffscreensRef.current.length === 0 || mainImgDatasRef.current.length === 0) return; + + const lut = COLORMAPS[cmap] || COLORMAPS.inferno; + + // Compute per-image vmin/vmax from CACHED data ranges (no findDataRange per tick). + // dataRangesRef is precomputed when data or logScale changes. + const cachedRanges = dataRangesRef.current; + const hasAbsoluteRange = traitVmin != null && traitVmax != null; + const ranges: { vmin: number; vmax: number }[] = []; + for (let i = 0; i < nImages; i++) { + let vmin: number, vmax: number; + const cs = linkedContrast ? linkedContrastState : (contrastStates.get(i) || { vminPct: 0, vmaxPct: 100 }); + + // Per-image absolute range (vmins/vmaxs) takes precedence over scalar (vmin/vmax) + const perI_min = traitVmins && traitVmins[i] != null ? traitVmins[i] : null; + const perI_max = traitVmaxs && traitVmaxs[i] != null ? traitVmaxs[i] : null; + const hasPerImage = perI_min != null && perI_max != null; + const isDiffSlot = false; + const diffSym = 0; + + let rangeMin: number, rangeMax: number; + if (isDiffSlot) { + rangeMin = -diffSym; + rangeMax = diffSym; + } else if (hasPerImage) { + rangeMin = logScale ? Math.log1p(Math.max(perI_min!, 0)) : perI_min!; + rangeMax = logScale ? Math.log1p(Math.max(perI_max!, 0)) : perI_max!; + } else if (hasAbsoluteRange) { + rangeMin = logScale ? Math.log1p(Math.max(traitVmin!, 0)) : traitVmin!; + rangeMax = logScale ? Math.log1p(Math.max(traitVmax!, 0)) : traitVmax!; + } else { + // GPU range compute is async — when cache missing OR collapsed (min==max from race), + // sync findDataRange on raw data to ensure non-degenerate range. + let cached = cachedRanges[i]; + if (!cached || cached.min === cached.max) { + if (rawDataRef.current && rawDataRef.current[i]) { + cached = findDataRange(rawDataRef.current[i]); + } + } + cached = cached || { min: 0, max: 1 }; + rangeMin = cached.min; + rangeMax = cached.max; + } + + if (!hasAbsoluteRange && !hasPerImage && autoContrast) { + // Auto-contrast: use GPU-precomputed percentile ranges. + // If GPU cache not ready yet, use full data range as placeholder + // (GPU auto-contrast effect will fire async and trigger re-render). + const acCache = autoContrastCacheRef.current[i]; + if (acCache) { + vmin = acCache.vmin; vmax = acCache.vmax; + } else { + vmin = rangeMin; vmax = rangeMax; + } + } else if (rangeMin !== rangeMax && (cs.vminPct > 0 || cs.vmaxPct < 100)) { + ({ vmin, vmax } = sliderRange(rangeMin, rangeMax, cs.vminPct, cs.vmaxPct)); + } else { + vmin = rangeMin; vmax = rangeMax; + } + ranges.push({ vmin, vmax }); + } + + // Cache first image's vmin/vmax for colorbar/lens + if (ranges.length > 0) { + colorbarVminRef.current = ranges[0].vmin; + colorbarVmaxRef.current = ranges[0].vmax; + } + + // GPU colormap — first-class citizen. + // Try zero-copy path (OffscreenCanvas → ImageBitmap, no mapAsync). + // Falls back to renderSlots (mapAsync + putImageData) if zero-copy fails. + const engine = gpuCmapRef.current; + const gpuReady = engine && gpuCmapReadyRef.current && engine.slotCount >= nImages; + if (gpuReady) { + engine!.uploadLUT(cmap, lut); + const capturedRanges = ranges.slice(); + const capturedLogScale = logScale; + const capturedNImages = nImages; + requestAnimationFrame(async () => { + const indices = Array.from({ length: capturedNImages }, (_, i) => i); + + // Zero-copy path: GPU → OffscreenCanvas → ImageBitmap → drawImage + const bitmaps = engine!.renderSlotsToImageBitmap(indices, capturedRanges, capturedLogScale); + if (bitmaps && bitmaps.length > 0 && bitmaps[0]) { + for (let i = 0; i < bitmaps.length; i++) { + const offscreen = mainOffscreensRef.current[i]; + if (!offscreen || !bitmaps[i]) continue; + const ctx = offscreen.getContext("2d"); + if (ctx) ctx.drawImage(bitmaps[i], 0, 0); + } + setOffscreenVersion(v => v + 1); + return; + } + + // Fallback: renderSlots (mapAsync + copy to ImageData) + const offscreens = indices.map(i => mainOffscreensRef.current[i] || null); + const imgDatas = indices.map(i => mainImgDatasRef.current[i] || null); + const rendered = await engine!.renderSlots(indices, capturedRanges, offscreens, imgDatas, capturedLogScale); + if (rendered === 0) { + for (let i = 0; i < capturedNImages; i++) { + const offscreen = mainOffscreensRef.current[i]; + const imgData = mainImgDatasRef.current[i]; + if (!offscreen || !imgData) continue; + const raw = rawDataRef.current?.[i]; + if (!raw) continue; + const processed = capturedLogScale ? applyLogScale(raw) : raw; + renderToOffscreenReuse(processed, lut, capturedRanges[i].vmin, capturedRanges[i].vmax, offscreen, imgData); + } + } + setOffscreenVersion(v => v + 1); + }); + } else { + // CPU fallback: initial render or no WebGPU + // CPU must do log transform itself (GPU shader would handle it) + for (let i = 0; i < nImages; i++) { + const offscreen = mainOffscreensRef.current[i]; + const imgData = mainImgDatasRef.current[i]; + if (!offscreen || !imgData) continue; + const raw = rawDataRef.current?.[i]; + if (!raw) continue; + const processed = logScale ? applyLogScale(raw) : raw; + renderToOffscreenReuse(processed, lut, ranges[i].vmin, ranges[i].vmax, offscreen, imgData); + } + setOffscreenVersion(v => v + 1); + } + }, [dataVersion, nImages, width, height, cmap, logScale, autoContrast, linkedContrast, linkedContrastState, contrastStates, traitVmin, traitVmax, traitVmins, traitVmaxs, diffMode]); + + // ------------------------------------------------------------------------- + // Draw effect: zoom/pan changes — cheap, just drawImage from cached offscreens + // useLayoutEffect prevents black flash when canvas dimensions change (resize) + // ------------------------------------------------------------------------- + React.useLayoutEffect(() => { + if (mainOffscreensRef.current.length === 0) return; + + for (let i = 0; i < nImages; i++) { + const canvas = canvasRefs.current[i]; + const offscreen = mainOffscreensRef.current[i]; + if (!canvas || !offscreen) continue; + const ctx = canvas.getContext("2d"); + if (!ctx) continue; + + ctx.imageSmoothingEnabled = smooth; + if (smooth) ctx.imageSmoothingQuality = "high"; + ctx.clearRect(0, 0, canvas.width, canvas.height); + + const zs = getZoomState(i); + const { zoom, panX, panY } = zs; + + if (zoom !== 1 || panX !== 0 || panY !== 0) { + ctx.save(); + const cx = canvasW / 2; + const cy = canvasH / 2; + ctx.translate(cx + panX, cy + panY); + ctx.scale(zoom, zoom); + ctx.translate(-cx, -cy); + ctx.drawImage(offscreen, 0, 0, width, height, 0, 0, canvasW, canvasH); + ctx.restore(); + } else { + ctx.drawImage(offscreen, 0, 0, width, height, 0, 0, canvasW, canvasH); + } + } + }, [offscreenVersion, nImages, width, height, displayScale, canvasW, canvasH, canvasReady, linkedZoom, linkedZoomState, zoomStates, smooth]); + + // ------------------------------------------------------------------------- + // Render Overlays (scale bar, colorbar, zoom indicator) + // ------------------------------------------------------------------------- + React.useEffect(() => { + for (let i = 0; i < nImages; i++) { + const overlay = overlayRefs.current[i]; + if (!overlay) continue; + const ctx = overlay.getContext("2d"); + if (!ctx) continue; + + if (scaleBarVisible) { + const zs = getZoomState(i); + const unit = pixelSize > 0 ? "Å" as const : "px" as const; + const pxSize = pixelSize > 0 ? pixelSize : 1; + drawScaleBarHiDPI(overlay, DPR, zs.zoom, pxSize, unit, width); + } else { + ctx.clearRect(0, 0, overlay.width, overlay.height); + } + + // Colorbar (single image mode only) — uses cached vmin/vmax from data effect + if (!hideDisplay && showColorbar && !isGallery) { + const lut = COLORMAPS[cmap] || COLORMAPS.inferno; + const cssW = overlay.width / DPR; + const cssH = overlay.height / DPR; + const vmin = colorbarVminRef.current; + const vmax = colorbarVmaxRef.current; + + ctx.save(); + ctx.scale(DPR, DPR); + drawColorbar(ctx, cssW, cssH, lut, vmin, vmax, logScale); + ctx.restore(); + } + + // ROI overlay — draw all ROIs + if (!hideRoi && roiActive && roiList && roiList.length > 0) { + const zs = getZoomState(i); + const { zoom, panX, panY } = zs; + const cx = canvasW / 2; + const cy = canvasH / 2; + + // Highlight mask: dim everything outside highlighted ROIs + const highlightedRois = roiList.filter(r => r.highlight); + if (highlightedRois.length > 0) { + ctx.save(); + ctx.scale(DPR, DPR); + ctx.fillStyle = "rgba(0,0,0,0.6)"; + ctx.fillRect(0, 0, canvasW, canvasH); + ctx.globalCompositeOperation = "destination-out"; + for (const roi of highlightedRois) { + const sx = (roi.col * displayScale - cx) * zoom + cx + panX; + const sy = (roi.row * displayScale - cy) * zoom + cy + panY; + const sr = roi.radius * displayScale * zoom; + const shape = roi.shape || "circle"; + ctx.fillStyle = "rgba(0,0,0,1)"; + if (shape === "circle") { + ctx.beginPath(); ctx.arc(sx, sy, sr, 0, Math.PI * 2); ctx.fill(); + } else if (shape === "square") { + ctx.fillRect(sx - sr, sy - sr, sr * 2, sr * 2); + } else if (shape === "rectangle") { + const sw = roi.width * displayScale * zoom; + const sh = roi.height * displayScale * zoom; + ctx.fillRect(sx - sw / 2, sy - sh / 2, sw, sh); + } else if (shape === "annular") { + ctx.beginPath(); ctx.arc(sx, sy, sr, 0, Math.PI * 2); ctx.fill(); + // Re-darken inner ring + ctx.globalCompositeOperation = "source-over"; + ctx.fillStyle = "rgba(0,0,0,0.6)"; + const sir = roi.radius_inner * displayScale * zoom; + ctx.beginPath(); ctx.arc(sx, sy, sir, 0, Math.PI * 2); ctx.fill(); + ctx.globalCompositeOperation = "destination-out"; + } + } + ctx.restore(); + } + + ctx.save(); + ctx.scale(DPR, DPR); + for (let ri = 0; ri < roiList.length; ri++) { + const roi = roiList[ri]; + const isSelected = ri === roiSelectedIdx; + const screenX = (roi.col * displayScale - cx) * zoom + cx + panX; + const screenY = (roi.row * displayScale - cy) * zoom + cy + panY; + const screenRadius = roi.radius * displayScale * zoom; + const screenW = roi.width * displayScale * zoom; + const screenH = roi.height * displayScale * zoom; + const screenRadiusInner = roi.radius_inner * displayScale * zoom; + const shape = (roi.shape || "circle") as "circle" | "square" | "rectangle" | "annular"; + ctx.lineWidth = roi.line_width || 2; + drawROI(ctx, screenX, screenY, shape, screenRadius, screenW, screenH, roi.color || ROI_COLORS[ri % ROI_COLORS.length], roi.color || ROI_COLORS[ri % ROI_COLORS.length], isSelected && isDraggingROI, screenRadiusInner); + if (isSelected) { + ctx.setLineDash([4, 3]); + ctx.strokeStyle = "#fff"; + ctx.lineWidth = 1; + if (shape === "circle" || shape === "annular") { + ctx.beginPath(); ctx.arc(screenX, screenY, screenRadius + 3, 0, Math.PI * 2); ctx.stroke(); + } else if (shape === "square") { + ctx.strokeRect(screenX - screenRadius - 3, screenY - screenRadius - 3, (screenRadius + 3) * 2, (screenRadius + 3) * 2); + } else if (shape === "rectangle") { + ctx.strokeRect(screenX - screenW / 2 - 3, screenY - screenH / 2 - 3, screenW + 6, screenH + 6); + } + ctx.setLineDash([]); + } + } + ctx.restore(); + } + + // Line profile overlay + if (!hideProfile && profileActive && profilePoints.length > 0) { + const zs = getZoomState(i); + const { zoom, panX, panY } = zs; + ctx.save(); + ctx.scale(DPR, DPR); + + // Transform image coords to screen coords + const cx = canvasW / 2; + const cy = canvasH / 2; + const toScreenX = (ix: number) => (ix * displayScale - cx) * zoom + cx + panX; + const toScreenY = (iy: number) => (iy * displayScale - cy) * zoom + cy + panY; + + // Draw point A + const ax = toScreenX(profilePoints[0].col); + const ay = toScreenY(profilePoints[0].row); + ctx.fillStyle = themeColors.accent; + ctx.beginPath(); + ctx.arc(ax, ay, 4, 0, Math.PI * 2); + ctx.fill(); + + // Draw line and point B if complete + if (profilePoints.length === 2) { + const bx = toScreenX(profilePoints[1].col); + const by = toScreenY(profilePoints[1].row); + + ctx.strokeStyle = themeColors.accent; + ctx.lineWidth = 1.5; + ctx.setLineDash([4, 3]); + ctx.beginPath(); + ctx.moveTo(ax, ay); + ctx.lineTo(bx, by); + ctx.stroke(); + ctx.setLineDash([]); + ctx.fillStyle = themeColors.accent; + ctx.beginPath(); + ctx.arc(bx, by, 4, 0, Math.PI * 2); + ctx.fill(); + } + + ctx.restore(); + } + + // Distance measurement overlay + if (measureActive && measurePoints.length >= 1) { + const zs = getZoomState(i); + const { zoom, panX, panY } = zs; + ctx.save(); + ctx.scale(DPR, DPR); + const cx = canvasW / 2; + const cy = canvasH / 2; + const toSX = (ix: number) => (ix * displayScale - cx) * zoom + cx + panX; + const toSY = (iy: number) => (iy * displayScale - cy) * zoom + cy + panY; + + ctx.shadowColor = "rgba(0,0,0,0.6)"; + ctx.shadowBlur = 3; + + // Endpoint A + const ax = toSX(measurePoints[0].col); + const ay = toSY(measurePoints[0].row); + ctx.fillStyle = "#fff"; + ctx.beginPath(); + ctx.arc(ax, ay, 4, 0, Math.PI * 2); + ctx.fill(); + + if (measurePoints.length === 2) { + const bx = toSX(measurePoints[1].col); + const by = toSY(measurePoints[1].row); + + // Solid white line (distinct from profile's dashed accent line) + ctx.strokeStyle = "#fff"; + ctx.lineWidth = 1.5; + ctx.beginPath(); + ctx.moveTo(ax, ay); + ctx.lineTo(bx, by); + ctx.stroke(); + + // Endpoint B + ctx.beginPath(); + ctx.arc(bx, by, 4, 0, Math.PI * 2); + ctx.fill(); + + // Distance label + const dc = measurePoints[1].col - measurePoints[0].col; + const dr = measurePoints[1].row - measurePoints[0].row; + const distPx = Math.sqrt(dc * dc + dr * dr); + let label: string; + if (pixelSize > 0) { + const distA = distPx * pixelSize; + label = distA >= 10 ? `${(distA / 10).toFixed(2)} nm` : `${distA.toFixed(2)} Å`; + } else { + label = `${distPx.toFixed(1)} px`; + } + + const mx = (ax + bx) / 2; + const my = (ay + by) / 2; + ctx.font = "bold 13px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.textAlign = "center"; + ctx.textBaseline = "bottom"; + ctx.fillStyle = "#fff"; + ctx.fillText(label, mx, my - 8); + } + + ctx.shadowBlur = 0; + ctx.restore(); + } + } + }, [nImages, pixelSize, scaleBarVisible, selectedIdx, isGallery, canvasW, canvasH, width, displayScale, linkedZoom, linkedZoomState, zoomStates, dataVersion, showColorbar, cmap, offscreenVersion, logScale, profileActive, profilePoints, roiActive, roiList, roiSelectedIdx, isDraggingROI, themeColors, hideDisplay, hideRoi, hideProfile, measureActive, measurePoints]); + + // ------------------------------------------------------------------------- + // Inset magnifier (lens) — renders magnified region at cursor in bottom-left + // ------------------------------------------------------------------------- + React.useEffect(() => { + const lensCanvas = lensCanvasRef.current; + if (lensCanvas) { + const lctx = lensCanvas.getContext("2d"); + if (lctx) lctx.clearRect(0, 0, lensCanvas.width, lensCanvas.height); + } + if (!showLens || lockDisplay || isGallery || !lensPos || !rawDataRef.current?.[0]) return; + if (!lensCanvas) return; + const ctx = lensCanvas.getContext("2d"); + if (!ctx) return; + + const raw = rawDataRef.current[0]; + const lut = COLORMAPS[cmap] || COLORMAPS.inferno; + // Use cached vmin/vmax from data effect (avoids full-image applyLogScale + findDataRange) + const vmin = colorbarVminRef.current; + const vmax = colorbarVmaxRef.current; + + // Extract region around cursor — regionSize = displaySize / magnification + const regionSize = Math.max(4, Math.round(lensDisplaySize / lensMag)); + const lensSize = lensDisplaySize; + const margin = 12; + const half = Math.floor(regionSize / 2); + const r0 = lensPos.row - half; + const c0 = lensPos.col - half; + + // Create small offscreen canvas for the region + const regionCanvas = document.createElement("canvas"); + regionCanvas.width = regionSize; + regionCanvas.height = regionSize; + const rctx = regionCanvas.getContext("2d"); + if (!rctx) return; + const imgData = rctx.createImageData(regionSize, regionSize); + const range = vmax - vmin || 1; + for (let dr = 0; dr < regionSize; dr++) { + for (let dc = 0; dc < regionSize; dc++) { + const sr = r0 + dr; + const sc = c0 + dc; + const idx = (dr * regionSize + dc) * 4; + if (sr < 0 || sr >= height || sc < 0 || sc >= width) { + imgData.data[idx] = 0; imgData.data[idx + 1] = 0; imgData.data[idx + 2] = 0; imgData.data[idx + 3] = 255; + } else { + // Apply log scale inline per-pixel (only for the small region, not full image) + const rawVal = raw[sr * width + sc]; + const val = logScale ? Math.log1p(rawVal) : rawVal; + const t = Math.max(0, Math.min(1, (val - vmin) / range)); + const li = Math.round(t * 255); + imgData.data[idx] = lut[li * 3]; imgData.data[idx + 1] = lut[li * 3 + 1]; imgData.data[idx + 2] = lut[li * 3 + 2]; imgData.data[idx + 3] = 255; + } + } + } + rctx.putImageData(imgData, 0, 0); + + // Draw lens inset on overlay — use custom anchor or default bottom-left + ctx.save(); + ctx.scale(DPR, DPR); + const lx = lensAnchor ? lensAnchor.x : margin; + const ly = lensAnchor ? lensAnchor.y : canvasH - lensSize - margin - 20; + ctx.imageSmoothingEnabled = false; + ctx.drawImage(regionCanvas, lx, ly, lensSize, lensSize); + ctx.strokeStyle = themeColors.accent; + ctx.lineWidth = 2; + ctx.strokeRect(lx, ly, lensSize, lensSize); + // Crosshair at center + const cx = lx + lensSize / 2; + const cy = ly + lensSize / 2; + ctx.strokeStyle = "rgba(255,255,255,0.5)"; + ctx.lineWidth = 1; + ctx.beginPath(); + ctx.moveTo(cx - 8, cy); ctx.lineTo(cx + 8, cy); + ctx.moveTo(cx, cy - 8); ctx.lineTo(cx, cy + 8); + ctx.stroke(); + // Magnification label + ctx.fillStyle = "rgba(255,255,255,0.7)"; + ctx.font = "10px monospace"; + ctx.fillText(`${lensMag}×`, lx + 4, ly + lensSize - 4); + ctx.restore(); + }, [showLens, lockDisplay, lensPos, isGallery, cmap, logScale, offscreenVersion, width, height, canvasH, themeColors, lensMag, lensDisplaySize, lensAnchor]); + + // ------------------------------------------------------------------------- + // Auto-compute profile when profile_line is set (e.g. from Python) + // ------------------------------------------------------------------------- + React.useEffect(() => { + if (hideProfile) return; + if (profilePoints.length === 2 && rawDataRef.current) { + const p0 = profilePoints[0], p1 = profilePoints[1]; + const allProfiles: (Float32Array | null)[] = []; + for (let i = 0; i < rawDataRef.current.length; i++) { + const raw = rawDataRef.current[i]; + allProfiles.push(raw ? sampleLineProfile(raw, width, height, p0.row, p0.col, p1.row, p1.col) : null); + } + setProfileDataAll(allProfiles); + if (!profileActive) setProfileActive(true); + } + }, [profilePoints, dataVersion, hideProfile, profileActive]); + + // ------------------------------------------------------------------------- + // Render sparkline for line profile + // ------------------------------------------------------------------------- + React.useEffect(() => { + const canvas = profileCanvasRef.current; + if (!canvas) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + const dpr = window.devicePixelRatio || 1; + const cssW = profileCanvasWidth; + const cssH = profileHeight; + canvas.width = cssW * dpr; + canvas.height = cssH * dpr; + ctx.scale(dpr, dpr); + + const isDark = themeInfo.theme === "dark"; + ctx.fillStyle = isDark ? "#1a1a1a" : "#f0f0f0"; + ctx.fillRect(0, 0, cssW, cssH); + + const hasData = profileDataAll.some(d => d && d.length >= 2); + if (!hasData) { + ctx.font = "10px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.fillStyle = isDark ? "#555" : "#999"; + ctx.textAlign = "center"; + ctx.textBaseline = "middle"; + ctx.fillText("Click two points on the image to draw a profile", cssW / 2, cssH / 2); + return; + } + + const padLeft = 40; + const padRight = 8; + const padTop = 6; + const padBottom = 18; + const plotW = cssW - padLeft - padRight; + const plotH = cssH - padTop - padBottom; + + // Find global min/max across all profiles + let gMin = Infinity, gMax = -Infinity; + for (const d of profileDataAll) { + if (!d) continue; + for (let i = 0; i < d.length; i++) { + if (d[i] < gMin) gMin = d[i]; + if (d[i] > gMax) gMax = d[i]; + } + } + const range = gMax - gMin || 1; + + // Draw each profile + const colors = profileDataAll.length === 1 ? [themeColors.accent] : PROFILE_COLORS; + for (let pIdx = 0; pIdx < profileDataAll.length; pIdx++) { + const d = profileDataAll[pIdx]; + if (!d || d.length < 2) continue; + ctx.strokeStyle = colors[pIdx % colors.length]; + ctx.lineWidth = pIdx === selectedIdx || profileDataAll.length === 1 ? 1.5 : 1; + ctx.globalAlpha = pIdx === selectedIdx || profileDataAll.length === 1 ? 1 : 0.5; + ctx.beginPath(); + for (let i = 0; i < d.length; i++) { + const x = padLeft + (i / (d.length - 1)) * plotW; + const y = padTop + plotH - ((d[i] - gMin) / range) * plotH; + if (i === 0) ctx.moveTo(x, y); + else ctx.lineTo(x, y); + } + ctx.stroke(); + } + ctx.globalAlpha = 1; + + // Compute total distance for x-axis + const firstProfile = profileDataAll.find(d => d); + let totalDist = (firstProfile?.length ?? 2) - 1; + let xUnit = "px"; + if (profilePoints.length === 2) { + const dx = profilePoints[1].col - profilePoints[0].col; + const dy = profilePoints[1].row - profilePoints[0].row; + const distPx = Math.sqrt(dx * dx + dy * dy); + if (pixelSize > 0) { + const distA = distPx * pixelSize; + if (distA >= 10) { totalDist = distA / 10; xUnit = "nm"; } + else { totalDist = distA; xUnit = "Å"; } + } else { + totalDist = distPx; + } + } + + // Draw x-axis ticks + const tickY = padTop + plotH; + ctx.strokeStyle = isDark ? "#555" : "#bbb"; + ctx.lineWidth = 0.5; + const idealTicks = Math.max(2, Math.floor(plotW / 70)); + const tickStep = roundToNiceValue(totalDist / idealTicks); + ctx.font = "9px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.fillStyle = isDark ? "#888" : "#666"; + ctx.textBaseline = "top"; + const ticks: number[] = []; + for (let v = 0; v <= totalDist + tickStep * 0.01; v += tickStep) { + if (v > totalDist * 1.001) break; + ticks.push(v); + } + for (let i = 0; i < ticks.length; i++) { + const v = ticks[i]; + const frac = totalDist > 0 ? v / totalDist : 0; + const x = padLeft + frac * plotW; + ctx.beginPath(); ctx.moveTo(x, tickY); ctx.lineTo(x, tickY + 3); ctx.stroke(); + ctx.textAlign = frac < 0.05 ? "left" : frac > 0.95 ? "right" : "center"; + const valStr = v % 1 === 0 ? v.toFixed(0) : v.toFixed(1); + ctx.fillText(i === ticks.length - 1 ? `${valStr} ${xUnit}` : valStr, x, tickY + 4); + } + + // Draw y-axis min/max labels + ctx.font = "9px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.fillStyle = isDark ? "#888" : "#666"; + ctx.textAlign = "right"; + ctx.textBaseline = "top"; + ctx.fillText(formatNumber(gMax), padLeft - 3, padTop); + ctx.textBaseline = "bottom"; + ctx.fillText(formatNumber(gMin), padLeft - 3, padTop + plotH); + + // Draw axis lines + ctx.strokeStyle = isDark ? "#555" : "#bbb"; + ctx.lineWidth = 0.5; + ctx.beginPath(); + ctx.moveTo(padLeft, padTop); + ctx.lineTo(padLeft, padTop + plotH); + ctx.lineTo(padLeft + plotW, padTop + plotH); + ctx.stroke(); + + // Legend (gallery mode with multiple images) + if (profileDataAll.length > 1) { + ctx.textAlign = "right"; + ctx.textBaseline = "top"; + ctx.font = "9px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + let legendX = cssW - 4; + for (let pIdx = profileDataAll.length - 1; pIdx >= 0; pIdx--) { + if (!profileDataAll[pIdx]) continue; + const label = labels?.[pIdx] || `#${pIdx + 1}`; + const color = colors[pIdx % colors.length]; + const textW = ctx.measureText(label).width; + ctx.globalAlpha = pIdx === selectedIdx ? 1 : 0.5; + ctx.fillStyle = color; + ctx.fillRect(legendX - textW - 10, 2, 6, 6); + ctx.fillStyle = isDark ? "#aaa" : "#555"; + ctx.fillText(label, legendX, 1); + legendX -= textW + 16; + } + ctx.globalAlpha = 1; + } + + // Save base rendering + layout for hover overlay + profileBaseImageRef.current = ctx.getImageData(0, 0, canvas.width, canvas.height); + profileLayoutRef.current = { padLeft, plotW, padTop, plotH, gMin, gMax, totalDist, xUnit }; + }, [profileDataAll, themeInfo.theme, themeColors.accent, profilePoints, pixelSize, selectedIdx, labels, profileCanvasWidth, profileHeight]); + + // Profile hover handler — draws crosshair + value readout + const handleProfileMouseMove = React.useCallback((e: React.MouseEvent) => { + const canvas = profileCanvasRef.current; + const base = profileBaseImageRef.current; + const layout = profileLayoutRef.current; + if (!canvas || !base || !layout) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + const rect = canvas.getBoundingClientRect(); + const cssX = e.clientX - rect.left; + const { padLeft, plotW, padTop, plotH, gMin, gMax, totalDist, xUnit } = layout; + const range = gMax - gMin || 1; + + // Restore base image + ctx.putImageData(base, 0, 0); + + if (cssX < padLeft || cssX > padLeft + plotW) return; + const frac = (cssX - padLeft) / plotW; + + const dpr = window.devicePixelRatio || 1; + ctx.save(); + ctx.setTransform(dpr, 0, 0, dpr, 0, 0); + + // Vertical crosshair + ctx.strokeStyle = themeInfo.theme === "dark" ? "rgba(255,255,255,0.3)" : "rgba(0,0,0,0.3)"; + ctx.lineWidth = 1; + ctx.setLineDash([2, 2]); + ctx.beginPath(); + ctx.moveTo(cssX, padTop); + ctx.lineTo(cssX, padTop + plotH); + ctx.stroke(); + ctx.setLineDash([]); + + // Dot on each profile line + collect values + const colors = profileDataAll.length === 1 ? [themeColors.accent] : PROFILE_COLORS; + const activeIdx = isGallery ? selectedIdx : 0; + let displayVal: number | null = null; + for (let pIdx = 0; pIdx < profileDataAll.length; pIdx++) { + const d = profileDataAll[pIdx]; + if (!d || d.length < 2) continue; + const dataIdx = Math.min(d.length - 1, Math.max(0, Math.round(frac * (d.length - 1)))); + const val = d[dataIdx]; + const y = padTop + plotH - ((val - gMin) / range) * plotH; + ctx.fillStyle = colors[pIdx % colors.length]; + ctx.globalAlpha = pIdx === activeIdx || profileDataAll.length === 1 ? 1 : 0.5; + ctx.beginPath(); + ctx.arc(cssX, y, 3, 0, Math.PI * 2); + ctx.fill(); + if (pIdx === activeIdx || profileDataAll.length === 1) displayVal = val; + } + ctx.globalAlpha = 1; + + // Value readout label + if (displayVal !== null) { + const dist = frac * totalDist; + const label = `${formatNumber(displayVal)} @ ${dist.toFixed(1)} ${xUnit}`; + const isDark = themeInfo.theme === "dark"; + ctx.font = "bold 9px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + const textW = ctx.measureText(label).width; + const labelX = Math.min(cssX + 6, padLeft + plotW - textW - 2); + const labelY = padTop + 2; + ctx.fillStyle = isDark ? "rgba(0,0,0,0.7)" : "rgba(255,255,255,0.8)"; + ctx.fillRect(labelX - 2, labelY - 1, textW + 4, 11); + ctx.fillStyle = isDark ? "#fff" : "#000"; + ctx.textAlign = "left"; + ctx.textBaseline = "top"; + ctx.fillText(label, labelX, labelY); + } + + ctx.restore(); + }, [profileDataAll, themeInfo.theme, themeColors.accent, isGallery, selectedIdx]); + + const handleProfileMouseLeave = React.useCallback(() => { + const canvas = profileCanvasRef.current; + const base = profileBaseImageRef.current; + if (!canvas || !base) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + ctx.putImageData(base, 0, 0); + }, []); + + // ------------------------------------------------------------------------- + // Compute FFT magnitude (cached — only recomputes when data changes) + // Supports ROI-scoped FFT: when ROI is active with a selected ROI, compute + // FFT of the cropped region instead of the full image. + // ------------------------------------------------------------------------- + React.useEffect(() => { + if (!effectiveShowFft || isGallery || !rawDataRef.current) return; + if (!rawDataRef.current[selectedIdx]) return; + // Generation counter: coalesces rapid ROI drag events so at most one + // FFT runs per animation frame. The rAF yield lets the browser paint + // the ROI position update before the (potentially blocking) FFT runs. + const gen = ++fftGenRef.current; + + const doCompute = async () => { + // Yield to next animation frame — browser paints updated ROI first, + // and stale requests (from earlier drag events) are discarded below. + await new Promise(r => requestAnimationFrame(() => r())); + if (gen !== fftGenRef.current) return; + + const backend = gpuFFTRef.current && gpuReadyRef.current ? "WebGPU" : "CPU Worker"; + setFftComputing(true); + setFftProgress(`Computing FFT… (${backend})`); + const t0 = performance.now(); + const data = rawDataRef.current![selectedIdx]; + let fftW = width; + let fftH = height; + let inputData = data; + + // ROI crop: extract bounding box and optionally zero-mask outside radius + let origCropW = 0, origCropH = 0; + if (roiFftActive && roiList && roiSelectedIdx >= 0 && roiSelectedIdx < roiList.length) { + const roi = roiList[roiSelectedIdx]; + const crop = cropROIRegion(data, width, height, roi); + if (crop) { + origCropW = crop.cropW; + origCropH = crop.cropH; + // Apply Hann window to crop at native dimensions BEFORE zero-padding + if (fftWindow) applyHannWindow2D(crop.cropped, crop.cropW, crop.cropH); + // Pad to next power-of-2 so fft2d doesn't truncate frequency data + const padW = nextPow2(crop.cropW); + const padH = nextPow2(crop.cropH); + const padded = new Float32Array(padW * padH); + for (let y = 0; y < crop.cropH; y++) { + for (let x = 0; x < crop.cropW; x++) { + padded[y * padW + x] = crop.cropped[y * crop.cropW + x]; + } + } + inputData = padded; + fftW = padW; + fftH = padH; + } + } + + // Pre-pad non-power-of-2 full images so fft2d doesn't truncate frequency data + if (origCropW === 0) { + const padW = nextPow2(fftW); + const padH = nextPow2(fftH); + if (padW !== fftW || padH !== fftH) { + const padded = new Float32Array(padW * padH); + for (let y = 0; y < fftH; y++) { + for (let x = 0; x < fftW; x++) { + padded[y * padW + x] = inputData[y * fftW + x]; + } + } + inputData = padded; + fftW = padW; + fftH = padH; + } + } + + const tCrop = performance.now(); + const real = inputData.slice(); + const imag = new Float32Array(inputData.length); + + if (gpuFFTRef.current && gpuReadyRef.current) { + const result = await gpuFFTRef.current.fft2D(real, imag, fftW, fftH, false); + if (gen !== fftGenRef.current) return; + const tGpu = performance.now(); + fftshift(result.real, fftW, fftH); + fftshift(result.imag, fftW, fftH); + fftMagCacheRef.current = computeMagnitude(result.real, result.imag); + console.log(`[Show2D FFT] GPU ${fftW}×${fftH}: crop=${(tCrop-t0).toFixed(1)}ms gpu=${(tGpu-tCrop).toFixed(1)}ms post=${(performance.now()-tGpu).toFixed(1)}ms`); + } else { + // CPU fallback: run in Web Worker to avoid blocking the main thread + const result = await fft2dAsync(real, imag, fftW, fftH, false); + if (gen !== fftGenRef.current) return; + fftMagCacheRef.current = result.magnitude; + console.log(`[Show2D FFT] Worker ${fftW}×${fftH}: crop=${(tCrop-t0).toFixed(1)}ms worker=${(performance.now()-tCrop).toFixed(1)}ms`); + } + // Track FFT dimensions when they differ from image dimensions (ROI crop or non-pow2 padding) + if (origCropW > 0) { + setFftCropDims({ cropWidth: origCropW, cropHeight: origCropH, fftWidth: fftW, fftHeight: fftH }); + } else if (fftW !== width || fftH !== height) { + setFftCropDims({ cropWidth: width, cropHeight: height, fftWidth: fftW, fftHeight: fftH }); + } else { + setFftCropDims(null); + } + setFftMagVersion(v => v + 1); + setFftComputing(false); + setFftProgress(""); + }; + + doCompute(); + // eslint-disable-next-line react-hooks/exhaustive-deps + }, [effectiveShowFft, isGallery, selectedIdx, width, height, dataVersion, roiFftKey, fftWindow]); + + // Clear FFT measurement when image, FFT state, or ROI changes + React.useEffect(() => { setFftClickInfo(null); }, [selectedIdx, effectiveShowFft, roiFftActive, roiSelectedIdx]); + + // ------------------------------------------------------------------------- + // FFT data effect: normalize + colormap → cached offscreen canvas + // (does NOT depend on fftZoom/fftPanX/fftPanY — avoids reprocessing on zoom/pan) + // ------------------------------------------------------------------------- + React.useEffect(() => { + if (!effectiveShowFft || isGallery || !fftMagCacheRef.current) return; + + const fftMag = fftMagCacheRef.current; + const lut = COLORMAPS[fftColormap] || COLORMAPS.inferno; + + // Use crop dimensions when ROI FFT is active + const fftW = fftCropDims?.fftWidth ?? width; + const fftH = fftCropDims?.fftHeight ?? height; + + // Apply scale mode + const magnitude = new Float32Array(fftMag.length); + for (let i = 0; i < fftMag.length; i++) { + if (fftScaleMode === "log") { + magnitude[i] = Math.log1p(fftMag[i]); + } else if (fftScaleMode === "power") { + magnitude[i] = Math.pow(fftMag[i], 0.5); + } else { + magnitude[i] = fftMag[i]; + } + } + + let displayMin: number, displayMax: number; + if (fftAuto) { + ({ min: displayMin, max: displayMax } = autoEnhanceFFT(magnitude, fftW, fftH)); + } else { + ({ min: displayMin, max: displayMax } = findDataRange(magnitude)); + } + + const { mean, std } = computeStats(magnitude); + setFftStats([mean, displayMin, displayMax, std]); + + // Store histogram data + setFftHistogramData(magnitude.slice()); + setFftDataRange({ min: displayMin, max: displayMax }); + + // Apply histogram slider clipping and render to cached offscreen + const { vmin, vmax } = sliderRange(displayMin, displayMax, fftVminPct, fftVmaxPct); + const offscreen = renderToOffscreen(magnitude, fftW, fftH, lut, vmin, vmax); + if (!offscreen) return; + fftOffscreenRef.current = offscreen; + setFftOffscreenVersion(v => v + 1); + }, [effectiveShowFft, isGallery, fftMagVersion, fftVminPct, fftVmaxPct, fftColormap, fftScaleMode, fftAuto, width, height, fftCropDims]); + + // ------------------------------------------------------------------------- + // FFT draw effect: cheap drawImage from cached offscreen (zoom/pan changes) + // ------------------------------------------------------------------------- + React.useLayoutEffect(() => { + if (!effectiveShowFft || isGallery || !fftCanvasRef.current || !fftOffscreenRef.current) return; + + const canvas = fftCanvasRef.current; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + const offscreen = fftOffscreenRef.current; + const fftW = offscreen.width; + const fftH = offscreen.height; + + // Use bilinear smoothing when FFT is smaller than canvas (avoids blocky upscaling) + ctx.imageSmoothingEnabled = fftW < canvasW || fftH < canvasH; + ctx.clearRect(0, 0, canvasW, canvasH); + ctx.save(); + + const centerOffsetX = (canvasW - canvasW * fftZoom) / 2 + fftPanX; + const centerOffsetY = (canvasH - canvasH * fftZoom) / 2 + fftPanY; + + ctx.translate(centerOffsetX, centerOffsetY); + ctx.scale(fftZoom, fftZoom); + // Stretch cropped FFT to fill the full canvas (no layout change during drag) + ctx.drawImage(offscreen, 0, 0, fftW, fftH, 0, 0, canvasW, canvasH); + ctx.restore(); + }, [effectiveShowFft, isGallery, fftOffscreenVersion, canvasW, canvasH, fftZoom, fftPanX, fftPanY]); + + // ------------------------------------------------------------------------- + // Render FFT overlay (scale bar + colorbar + d-spacing marker) + // ------------------------------------------------------------------------- + React.useEffect(() => { + const overlay = fftOverlayRef.current; + if (!overlay || !effectiveShowFft || isGallery) return; + const ctx = overlay.getContext("2d"); + if (!ctx) return; + ctx.clearRect(0, 0, overlay.width, overlay.height); + + // Use crop dimensions for reciprocal-space calculations + const fftW = fftCropDims?.fftWidth ?? width; + + // Reciprocal-space scale bar + if (pixelSize > 0) { + const fftPixelSize = 1 / (fftW * pixelSize); + drawFFTScaleBarHiDPI(overlay, DPR, fftZoom, fftPixelSize, fftW); + } + + // FFT colorbar + if (fftShowColorbar && fftDataRange.min !== fftDataRange.max) { + const { vmin, vmax } = sliderRange(fftDataRange.min, fftDataRange.max, fftVminPct, fftVmaxPct); + const lut = COLORMAPS[fftColormap] || COLORMAPS.inferno; + ctx.save(); + ctx.scale(DPR, DPR); + const cssW = overlay.width / DPR; + const cssH = overlay.height / DPR; + drawColorbar(ctx, cssW, cssH, lut, vmin, vmax, fftScaleMode === "log"); + ctx.restore(); + } + + // D-spacing crosshair marker — use crop dims for coordinate mapping + const fftH = fftCropDims?.fftHeight ?? height; + if (fftClickInfo) { + ctx.save(); + ctx.scale(DPR, DPR); + const centerOffsetX = (canvasW - canvasW * fftZoom) / 2 + fftPanX; + const centerOffsetY = (canvasH - canvasH * fftZoom) / 2 + fftPanY; + const screenX = centerOffsetX + fftZoom * (fftClickInfo.col / fftW * canvasW); + const screenY = centerOffsetY + fftZoom * (fftClickInfo.row / fftH * canvasH); + ctx.strokeStyle = "rgba(255, 255, 255, 0.9)"; + ctx.shadowColor = "rgba(0, 0, 0, 0.6)"; + ctx.shadowBlur = 2; + ctx.lineWidth = 1.5; + const r = 8; + ctx.beginPath(); + ctx.moveTo(screenX - r, screenY); ctx.lineTo(screenX - 3, screenY); + ctx.moveTo(screenX + 3, screenY); ctx.lineTo(screenX + r, screenY); + ctx.moveTo(screenX, screenY - r); ctx.lineTo(screenX, screenY - 3); + ctx.moveTo(screenX, screenY + 3); ctx.lineTo(screenX, screenY + r); + ctx.stroke(); + ctx.beginPath(); + ctx.arc(screenX, screenY, 4, 0, Math.PI * 2); + ctx.stroke(); + if (fftClickInfo.dSpacing != null) { + const d = fftClickInfo.dSpacing; + const label = d >= 10 ? `d = ${(d / 10).toFixed(2)} nm` : `d = ${d.toFixed(2)} Å`; + ctx.font = "bold 11px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.fillStyle = "white"; + ctx.textAlign = "left"; + ctx.textBaseline = "bottom"; + ctx.fillText(label, screenX + 10, screenY - 4); + } + ctx.restore(); + } + }, [effectiveShowFft, isGallery, fftClickInfo, canvasW, canvasH, fftZoom, fftPanX, fftPanY, width, height, pixelSize, fftDataRange, fftVminPct, fftVmaxPct, fftColormap, fftScaleMode, fftShowColorbar, fftCropDims]); + + // ------------------------------------------------------------------------- + // Compute FFT magnitudes for gallery mode (cache raw magnitudes) + // ------------------------------------------------------------------------- + React.useEffect(() => { + if (!effectiveShowFft || !isGallery || !rawDataRef.current) return; + if (rawDataRef.current.length === 0) return; + let cancelled = false; + + const computeAllFFTs = async () => { + // Initialize cache; preserve existing entries (only recompute missing) + if (fftMagCacheGalleryRef.current.length !== nImages) { + fftMagCacheGalleryRef.current = new Array(nImages).fill(null); + } + setFftComputing(true); + const useGPU = !!(gpuFFTRef.current && gpuReadyRef.current); + const backend = useGPU ? "WebGPU" : "CPU Worker"; + setFftProgress(`FFT (${backend})`); + await new Promise(r => requestAnimationFrame(() => r())); + if (cancelled) { setFftComputing(false); return; } + + const useRoiCrop = roiFftActive && roiList && roiSelectedIdx >= 0 && roiSelectedIdx < roiList.length; + const roi = useRoiCrop ? roiList[roiSelectedIdx] : null; + const t0 = performance.now(); + + // Helper: prep one image for FFT (crop, pad, window) + const prepOne = (idx: number): { real: Float32Array; imag: Float32Array; w: number; h: number } | null => { + const data = rawDataRef.current![idx]; + if (!data) return null; + let inputData = data; + let curW = width, curH = height; + if (roi) { + const crop = cropROIRegion(data, width, height, roi); + if (crop) { + if (fftWindow) applyHannWindow2D(crop.cropped, crop.cropW, crop.cropH); + const padW = nextPow2(crop.cropW), padH = nextPow2(crop.cropH); + const padded = new Float32Array(padW * padH); + for (let y = 0; y < crop.cropH; y++) + for (let x = 0; x < crop.cropW; x++) + padded[y * padW + x] = crop.cropped[y * crop.cropW + x]; + inputData = padded; curW = padW; curH = padH; + } + } else { + const padW = nextPow2(curW), padH = nextPow2(curH); + if (padW !== curW || padH !== curH) { + const padded = new Float32Array(padW * padH); + for (let y = 0; y < curH; y++) + for (let x = 0; x < curW; x++) + padded[y * padW + x] = inputData[y * curW + x]; + inputData = padded; curW = padW; curH = padH; + } + } + return { real: inputData.slice(), imag: new Float32Array(inputData.length), w: curW, h: curH }; + }; + + // ── Prep all images ── + const inputs: { real: Float32Array; imag: Float32Array }[] = []; + let fftW = width, fftH = height; + for (let idx = 0; idx < nImages; idx++) { + const input = prepOne(idx); + if (input) { + fftW = input.w; fftH = input.h; + inputs.push({ real: input.real, imag: input.imag }); + } else { + inputs.push({ real: new Float32Array(0), imag: new Float32Array(0) }); + } + } + galleryFftDimsRef.current = { w: fftW, h: fftH }; + const tPrep = performance.now() - t0; + if (cancelled) { setFftComputing(false); return; } + + // ── Batched progressive FFT: batch BATCH_SIZE at a time, display after each batch ── + const BATCH_SIZE = 4; + const tFFT0 = performance.now(); + for (let batchStart = 0; batchStart < nImages; batchStart += BATCH_SIZE) { + if (cancelled) { setFftComputing(false); return; } + const batchEnd = Math.min(batchStart + BATCH_SIZE, nImages); + const batchInputs = inputs.slice(batchStart, batchEnd).filter(inp => inp.real.length > 0); + setFftProgress(`FFT ${batchStart + 1}–${batchEnd}/${nImages} (${backend})`); + + if (useGPU && batchInputs.length > 1) { + // GPU batch: one submission for BATCH_SIZE images + const batchResults = await gpuFFTRef.current!.fft2DBatch(batchInputs, fftW, fftH); + if (cancelled) { setFftComputing(false); return; } + let ri = 0; + for (let idx = batchStart; idx < batchEnd; idx++) { + if (inputs[idx].real.length === 0) continue; + fftshift(batchResults[ri].real, fftW, fftH); + fftshift(batchResults[ri].imag, fftW, fftH); + fftMagCacheGalleryRef.current[idx] = computeMagnitude(batchResults[ri].real, batchResults[ri].imag); + ri++; + } + } else { + // CPU or single image + for (let idx = batchStart; idx < batchEnd; idx++) { + if (inputs[idx].real.length === 0) continue; + if (cancelled) { setFftComputing(false); return; } + const { real, imag } = inputs[idx]; + if (useGPU) { + const result = await gpuFFTRef.current!.fft2D(real, imag, fftW, fftH, false); + fftshift(result.real, fftW, fftH); + fftshift(result.imag, fftW, fftH); + fftMagCacheGalleryRef.current[idx] = computeMagnitude(result.real, result.imag); + } else { + fft2d(real, imag, fftW, fftH, false); + fftshift(real, fftW, fftH); + fftshift(imag, fftW, fftH); + fftMagCacheGalleryRef.current[idx] = computeMagnitude(real, imag); + } + } + } + // Show this batch immediately (progressive top-to-bottom) + setGalleryFftMagVersion(v => v + 1); + // Yield to let the browser paint the batch + await new Promise(r => requestAnimationFrame(() => r())); + } + const tFFT = performance.now() - tFFT0; + const tTotal = performance.now() - t0; + if (!cancelled) { + console.log(`[Show2D FFT] Gallery ${nImages}×${fftW}×${fftH}: prep=${tPrep.toFixed(0)}ms fft=${tFFT.toFixed(0)}ms total=${tTotal.toFixed(0)}ms (${backend} batch=${BATCH_SIZE})`); + } + setFftComputing(false); + setFftProgress(""); + }; + + computeAllFFTs(); + + return () => { cancelled = true; setFftComputing(false); }; + // eslint-disable-next-line react-hooks/exhaustive-deps + }, [effectiveShowFft, isGallery, nImages, width, height, dataVersion, roiFftKey, fftWindow]); + + // Gallery FFT data effect: normalize + colormap → cached offscreen canvases + // (does NOT depend on gallery zoom/pan states) + const [galleryFftOffscreenVersion, setGalleryFftOffscreenVersion] = React.useState(0); + React.useEffect(() => { + if (!effectiveShowFft || !isGallery) return; + const lut = COLORMAPS[fftColormap] || COLORMAPS.inferno; + const fftW = galleryFftDimsRef.current?.w ?? width; + const fftH = galleryFftDimsRef.current?.h ?? height; + + for (let idx = 0; idx < nImages; idx++) { + const magnitude = fftMagCacheGalleryRef.current[idx]; + if (!magnitude) continue; + + // Apply scale transform (same logic as single mode) + let displayData: Float32Array; + let displayMin: number, displayMax: number; + if (fftScaleMode === "log") { + displayData = applyLogScale(magnitude); + } else if (fftScaleMode === "power") { + displayData = new Float32Array(magnitude.length); + for (let j = 0; j < magnitude.length; j++) displayData[j] = Math.sqrt(magnitude[j]); + } else { + displayData = magnitude; + } + if (fftAuto) { + ({ min: displayMin, max: displayMax } = autoEnhanceFFT(magnitude, fftW, fftH)); + if (fftScaleMode === "log") { displayMin = Math.log1p(displayMin); displayMax = Math.log1p(displayMax); } + else if (fftScaleMode === "power") { displayMin = Math.sqrt(displayMin); displayMax = Math.sqrt(displayMax); } + } else { + ({ min: displayMin, max: displayMax } = findDataRange(displayData)); + } + const { vmin, vmax } = sliderRange(displayMin, displayMax, fftVminPct, fftVmaxPct); + + const offscreen = renderToOffscreen(displayData, fftW, fftH, lut, vmin, vmax); + if (!offscreen) continue; + fftOffscreensRef.current[idx] = offscreen; + } + + // Update FFT histogram from selected image + const selMag = fftMagCacheGalleryRef.current[selectedIdx]; + if (selMag) { + let histData: Float32Array; + if (fftScaleMode === "log") histData = applyLogScale(selMag); + else if (fftScaleMode === "power") { histData = new Float32Array(selMag.length); for (let j = 0; j < selMag.length; j++) histData[j] = Math.sqrt(selMag[j]); } + else histData = selMag; + setFftHistogramData(histData); + setFftDataRange(findDataRange(histData)); + } + setGalleryFftOffscreenVersion(v => v + 1); + }, [effectiveShowFft, isGallery, nImages, width, height, galleryFftMagVersion, fftColormap, fftScaleMode, fftAuto, fftVminPct, fftVmaxPct, selectedIdx]); + + // Gallery FFT draw effect: cheap drawImage from cached offscreens (zoom/pan changes) + React.useLayoutEffect(() => { + if (!effectiveShowFft || !isGallery) return; + const fftW = galleryFftDimsRef.current?.w ?? width; + const fftH = galleryFftDimsRef.current?.h ?? height; + + for (let idx = 0; idx < nImages; idx++) { + const offscreen = fftOffscreensRef.current[idx]; + const canvas = fftCanvasRefs.current[idx]; + if (!offscreen || !canvas) continue; + const ctx = canvas.getContext("2d"); + if (!ctx) continue; + + const { zoom, panX, panY } = getGalleryFftState(idx); + ctx.imageSmoothingEnabled = fftW < canvasW || fftH < canvasH; + ctx.clearRect(0, 0, canvasW, canvasH); + ctx.save(); + const cx = canvasW / 2; + const cy = canvasH / 2; + ctx.translate(cx + panX, cy + panY); + ctx.scale(zoom, zoom); + ctx.translate(-cx, -cy); + ctx.drawImage(offscreen, 0, 0, fftW, fftH, 0, 0, canvasW, canvasH); + ctx.restore(); + } + }, [effectiveShowFft, isGallery, nImages, canvasW, canvasH, width, height, galleryFftOffscreenVersion, galleryFftStates, linkedZoom, linkedFftZoomState]); + + // ------------------------------------------------------------------------- + // Mouse Handlers for Zoom/Pan + // ------------------------------------------------------------------------- + const handleWheel = (e: React.WheelEvent, idx: number) => { + if (lockView) return; + // In gallery mode, only allow zoom on the selected image (unless linked) + if (isGallery && idx !== selectedIdx && !linkedZoom) return; + e.preventDefault(); // Prevent page scroll when zooming + + const canvas = canvasRefs.current[idx]; + if (!canvas) return; + const rect = canvas.getBoundingClientRect(); + + // Get current zoom state + const zs = getZoomState(idx); + + // Mouse position relative to canvas (in canvas pixel coordinates) + const mouseCanvasX = (e.clientX - rect.left) * (canvas.width / rect.width); + const mouseCanvasY = (e.clientY - rect.top) * (canvas.height / rect.height); + + // Canvas center + const cx = canvas.width / 2; + const cy = canvas.height / 2; + + // Mouse position relative to the current view (accounting for pan and zoom) + // The transformation is: translate(cx + panX, cy + panY) -> scale(zoom) -> translate(-cx, -cy) + // So a point on screen at (screenX, screenY) maps to image space as: + // imageX = (screenX - cx - panX) / zoom + cx + const mouseImageX = (mouseCanvasX - cx - zs.panX) / zs.zoom + cx; + const mouseImageY = (mouseCanvasY - cy - zs.panY) / zs.zoom + cy; + + const zoomFactor = e.deltaY > 0 ? 0.9 : 1.1; + const newZoom = Math.max(MIN_ZOOM, Math.min(MAX_ZOOM, zs.zoom * zoomFactor)); + + // Calculate new pan to keep the mouse position fixed on the same image point + // After zoom: screenX = (imageX - cx) * newZoom + cx + newPanX + // We want screenX to stay at mouseCanvasX, so: + // newPanX = mouseCanvasX - (imageX - cx) * newZoom - cx + const newPanX = mouseCanvasX - (mouseImageX - cx) * newZoom - cx; + const newPanY = mouseCanvasY - (mouseImageY - cy) * newZoom - cy; + + setZoomState(idx, { zoom: newZoom, panX: newPanX, panY: newPanY }); + }; + + const handleDoubleClick = (idx: number) => { + if (lockView) return; + setZoomState(idx, initialZoomState); + }; + + // Reset view (zoom/pan only — preserves profile, FFT state, etc.) + const handleResetAll = () => { + if (lockView) return; + setZoomStates(new Map()); + setLinkedZoomState(initialZoomState); + setGalleryFftStates(new Map()); + setLinkedFftZoomState({ zoom: DEFAULT_FFT_ZOOM, panX: 0, panY: 0 }); + setFftZoom(DEFAULT_FFT_ZOOM); + setFftPanX(0); + setFftPanY(0); + }; + + // FFT zoom/pan handlers + const handleFftWheel = (e: React.WheelEvent) => { + if (lockView) return; + e.preventDefault(); // Prevent page scroll when zooming FFT + const zoomFactor = e.deltaY > 0 ? 0.9 : 1.1; + setFftZoom(Math.max(MIN_ZOOM, Math.min(MAX_ZOOM, fftZoom * zoomFactor))); + }; + + const handleFftDoubleClick = () => { + if (lockView) return; + setFftZoom(DEFAULT_FFT_ZOOM); + setFftPanX(0); + setFftPanY(0); + setFftClickInfo(null); + }; + + // Convert FFT canvas mouse position to FFT image pixel coordinates + const fftScreenToImg = (e: React.MouseEvent): { col: number; row: number } | null => { + const canvas = fftCanvasRef.current; + if (!canvas) return null; + const rect = canvas.getBoundingClientRect(); + const mouseX = e.clientX - rect.left; + const mouseY = e.clientY - rect.top; + const cOffX = (canvasW - canvasW * fftZoom) / 2 + fftPanX; + const cOffY = (canvasH - canvasH * fftZoom) / 2 + fftPanY; + const fftW = fftCropDims?.fftWidth ?? width; + const fftH = fftCropDims?.fftHeight ?? height; + const imgCol = ((mouseX - cOffX) / fftZoom) / canvasW * fftW; + const imgRow = ((mouseY - cOffY) / fftZoom) / canvasH * fftH; + if (imgCol >= 0 && imgCol < fftW && imgRow >= 0 && imgRow < fftH) { + return { col: imgCol, row: imgRow }; + } + return null; + }; + + const handleFftMouseDown = (e: React.MouseEvent) => { + if (lockView) return; + fftClickStartRef.current = { x: e.clientX, y: e.clientY }; + setIsDraggingFftPan(true); + setFftPanStart({ x: e.clientX, y: e.clientY, pX: fftPanX, pY: fftPanY }); + }; + + const handleFftMouseMove = (e: React.MouseEvent) => { + if (!isDraggingFftPan || !fftPanStart) return; + const dx = e.clientX - fftPanStart.x; + const dy = e.clientY - fftPanStart.y; + setFftPanX(fftPanStart.pX + dx); + setFftPanY(fftPanStart.pY + dy); + }; + + const handleFftMouseUp = (e: React.MouseEvent) => { + // Click detection for d-spacing measurement + if (fftClickStartRef.current) { + const dx = e.clientX - fftClickStartRef.current.x; + const dy = e.clientY - fftClickStartRef.current.y; + if (Math.sqrt(dx * dx + dy * dy) < 3) { + const pos = fftScreenToImg(e); + if (pos) { + // Use crop dimensions when ROI FFT is active + const fftW = fftCropDims?.fftWidth ?? width; + const fftH = fftCropDims?.fftHeight ?? height; + let imgCol = pos.col; + let imgRow = pos.row; + // Snap to nearest Bragg spot (local max in FFT magnitude) + if (fftMagCacheRef.current) { + const snapped = findFFTPeak(fftMagCacheRef.current, fftW, fftH, imgCol, imgRow, FFT_SNAP_RADIUS); + imgCol = snapped.col; + imgRow = snapped.row; + } + const halfW = Math.floor(fftW / 2); + const halfH = Math.floor(fftH / 2); + const dcol = imgCol - halfW; + const drow = imgRow - halfH; + const distPx = Math.sqrt(dcol * dcol + drow * drow); + if (distPx < 1) { + setFftClickInfo(null); + } else { + let spatialFreq: number | null = null; + let dSpacing: number | null = null; + if (pixelSize > 0) { + const paddedW = nextPow2(fftW); + const paddedH = nextPow2(fftH); + const binC = ((Math.round(imgCol) - halfW) % fftW + fftW) % fftW; + const binR = ((Math.round(imgRow) - halfH) % fftH + fftH) % fftH; + const freqC = binC <= paddedW / 2 ? binC / (paddedW * pixelSize) : (binC - paddedW) / (paddedW * pixelSize); + const freqR = binR <= paddedH / 2 ? binR / (paddedH * pixelSize) : (binR - paddedH) / (paddedH * pixelSize); + spatialFreq = Math.sqrt(freqC * freqC + freqR * freqR); + dSpacing = spatialFreq > 0 ? 1 / spatialFreq : null; + } + setFftClickInfo({ row: imgRow, col: imgCol, distPx, spatialFreq, dSpacing }); + } + } + } + fftClickStartRef.current = null; + } + setIsDraggingFftPan(false); + setFftPanStart(null); + }; + + const handleFftMouseLeave = () => { + fftClickStartRef.current = null; + setIsDraggingFftPan(false); + setFftPanStart(null); + }; + + // Gallery FFT zoom/pan handlers (only selected image's FFT responds) + const handleGalleryFftWheel = (e: React.WheelEvent, idx: number) => { + if (lockView) return; + if (isGallery && idx !== selectedIdx && !linkedZoom) return; + e.preventDefault(); // Prevent page scroll when zooming FFT + const zs = getGalleryFftState(idx); + const zoomFactor = e.deltaY > 0 ? 0.9 : 1.1; + setGalleryFftState(idx, { ...zs, zoom: Math.max(MIN_ZOOM, Math.min(MAX_ZOOM, zs.zoom * zoomFactor)) }); + }; + + const handleGalleryFftMouseDown = (e: React.MouseEvent, idx: number) => { + if (isGallery && idx !== selectedIdx) { + if (lockNavigation) return; + setSelectedIdx(idx); + return; // Select first, don't start panning + } + if (lockView) return; + const zs = getGalleryFftState(idx); + setFftPanningIdx(idx); + setIsDraggingFftPan(true); + setFftPanStart({ x: e.clientX, y: e.clientY, pX: zs.panX, pY: zs.panY }); + }; + + const handleGalleryFftMouseMove = (e: React.MouseEvent, idx: number) => { + if (!isDraggingFftPan || !fftPanStart || fftPanningIdx !== idx) return; + const dx = e.clientX - fftPanStart.x; + const dy = e.clientY - fftPanStart.y; + const zs = getGalleryFftState(idx); + setGalleryFftState(idx, { ...zs, panX: fftPanStart.pX + dx, panY: fftPanStart.pY + dy }); + }; + + const handleGalleryFftMouseUp = () => { + setIsDraggingFftPan(false); + setFftPanStart(null); + setFftPanningIdx(null); + }; + + // Track which image is being panned + const [panningIdx, setPanningIdx] = React.useState(null); + const clickStartRef = React.useRef<{ x: number; y: number } | null>(null); + const [draggingProfileEndpoint, setDraggingProfileEndpoint] = React.useState<0 | 1 | null>(null); + const [isDraggingProfileLine, setIsDraggingProfileLine] = React.useState(false); + const [hoveredProfileEndpoint, setHoveredProfileEndpoint] = React.useState<0 | 1 | null>(null); + const [isHoveringProfileLine, setIsHoveringProfileLine] = React.useState(false); + const profileDragStartRef = React.useRef<{ row: number; col: number; p0: { row: number; col: number }; p1: { row: number; col: number } } | null>(null); + + const screenToImg = (e: React.MouseEvent, idx: number): { imgCol: number; imgRow: number } => { + const canvas = canvasRefs.current[idx]; + if (!canvas) return { imgCol: 0, imgRow: 0 }; + const rect = canvas.getBoundingClientRect(); + const mouseCanvasX = (e.clientX - rect.left) * (canvas.width / rect.width); + const mouseCanvasY = (e.clientY - rect.top) * (canvas.height / rect.height); + const zs = getZoomState(idx); + const cx = canvasW / 2; + const cy = canvasH / 2; + return { + imgCol: ((mouseCanvasX - cx - zs.panX) / zs.zoom + cx) / displayScale, + imgRow: ((mouseCanvasY - cy - zs.panY) / zs.zoom + cy) / displayScale, + }; + }; + + const updateAllProfileData = (p0: { row: number; col: number }, p1: { row: number; col: number }) => { + if (!rawDataRef.current) return; + const allProfiles: (Float32Array | null)[] = []; + for (let j = 0; j < rawDataRef.current.length; j++) { + const raw = rawDataRef.current[j]; + allProfiles.push(raw ? sampleLineProfile(raw, width, height, p0.row, p0.col, p1.row, p1.col) : null); + } + setProfileDataAll(allProfiles); + }; + + const updateROI = (e: React.MouseEvent, idx: number) => { + const { imgCol, imgRow } = screenToImg(e, idx); + updateSelectedRoi({ col: Math.max(0, Math.min(width - 1, Math.floor(imgCol))), row: Math.max(0, Math.min(height - 1, Math.floor(imgRow))) }); + }; + + const hitTestROI = (imgCol: number, imgRow: number): number => { + if (!roiActive || !roiList) return -1; + for (let ri = roiList.length - 1; ri >= 0; ri--) { + const roi = roiList[ri]; + const shape = roi.shape || "circle"; + if (shape === "circle" || shape === "annular") { + if (Math.sqrt((imgCol - roi.col) ** 2 + (imgRow - roi.row) ** 2) <= roi.radius) return ri; + } else if (shape === "square") { + if (Math.abs(imgCol - roi.col) <= roi.radius && Math.abs(imgRow - roi.row) <= roi.radius) return ri; + } else if (shape === "rectangle") { + if (Math.abs(imgCol - roi.col) <= roi.width / 2 && Math.abs(imgRow - roi.row) <= roi.height / 2) return ri; + } + } + return -1; + }; + + const getHitArea = () => { + const zoom = (getZoomState(selectedIdx)).zoom; + return RESIZE_HIT_AREA_PX / (displayScale * zoom); + }; + + const isNearEdge = (imgCol: number, imgRow: number, roi: ROIItem): boolean => { + const hitArea = getHitArea(); + const shape = roi.shape || "circle"; + if (shape === "circle" || shape === "annular") { + const dist = Math.sqrt((imgCol - roi.col) ** 2 + (imgRow - roi.row) ** 2); + return Math.abs(dist - roi.radius) < hitArea; + } + if (shape === "square") { + const dx = Math.abs(imgCol - roi.col); + const dy = Math.abs(imgRow - roi.row); + const r = roi.radius; + return (dx <= r + hitArea && dy <= r + hitArea) && (Math.abs(dx - r) < hitArea || Math.abs(dy - r) < hitArea); + } + if (shape === "rectangle") { + const dx = Math.abs(imgCol - roi.col); + const dy = Math.abs(imgRow - roi.row); + const hw = roi.width / 2; + const hh = roi.height / 2; + return (dx <= hw + hitArea && dy <= hh + hitArea) && (Math.abs(dx - hw) < hitArea || Math.abs(dy - hh) < hitArea); + } + return false; + }; + + const isNearResizeHandle = (imgCol: number, imgRow: number): boolean => { + if (!roiActive || !selectedRoi) return false; + return isNearEdge(imgCol, imgRow, selectedRoi); + }; + + const isNearAnyEdge = (imgCol: number, imgRow: number): boolean => { + if (!roiActive || !roiList) return false; + return roiList.some(roi => isNearEdge(imgCol, imgRow, roi)); + }; + + const isNearResizeHandleInner = (imgCol: number, imgRow: number): boolean => { + if (!roiActive || !selectedRoi || selectedRoi.shape !== "annular") return false; + const hitArea = getHitArea(); + const dist = Math.sqrt((imgCol - selectedRoi.col) ** 2 + (imgRow - selectedRoi.row) ** 2); + return Math.abs(dist - selectedRoi.radius_inner) < hitArea; + }; + + const handleMouseDown = (e: React.MouseEvent, idx: number) => { + const zs = getZoomState(idx); + if (isGallery && idx !== selectedIdx) { + if (lockNavigation) return; + setSelectedIdx(idx); + // Continue to pan setup so click-drag on unselected panel pans immediately + // (no double-click required to select first then drag). + } + // Check if click is on the lens inset — edge = resize, interior = drag + if (!lockDisplay && showLens && !isGallery && idx === 0) { + const canvas = canvasRefs.current[0]; + if (canvas) { + const rect = canvas.getBoundingClientRect(); + const cssX = e.clientX - rect.left; + const cssY = e.clientY - rect.top; + const margin = 12; + const lx = lensAnchor ? lensAnchor.x : margin; + const ly = lensAnchor ? lensAnchor.y : canvasH - lensDisplaySize - margin - 20; + if (cssX >= lx && cssX <= lx + lensDisplaySize && cssY >= ly && cssY <= ly + lensDisplaySize) { + const edgeHit = 8; + const nearEdge = cssX - lx < edgeHit || lx + lensDisplaySize - cssX < edgeHit || cssY - ly < edgeHit || ly + lensDisplaySize - cssY < edgeHit; + if (nearEdge) { + setIsResizingLens(true); + lensResizeStartRef.current = { my: e.clientY, startSize: lensDisplaySize }; + } else { + setIsDraggingLens(true); + lensDragStartRef.current = { mx: e.clientX, my: e.clientY, ax: lx, ay: ly }; + } + e.preventDefault(); + return; + } + } + } + clickStartRef.current = { x: e.clientX, y: e.clientY }; + if (profileActive && !lockProfile) { + const { imgCol, imgRow } = screenToImg(e, idx); + if (profilePoints.length === 2) { + const p0 = profilePoints[0]; + const p1 = profilePoints[1]; + const hitRadius = 10 / (displayScale * zs.zoom); + const d0 = Math.sqrt((imgCol - p0.col) ** 2 + (imgRow - p0.row) ** 2); + const d1 = Math.sqrt((imgCol - p1.col) ** 2 + (imgRow - p1.row) ** 2); + if (d0 <= hitRadius || d1 <= hitRadius) { + setDraggingProfileEndpoint(d0 <= d1 ? 0 : 1); + setIsDraggingPan(false); + setPanStart(null); + setPanningIdx(null); + return; + } + if (pointToSegmentDistance(imgCol, imgRow, p0.col, p0.row, p1.col, p1.row) <= hitRadius) { + setIsDraggingProfileLine(true); + profileDragStartRef.current = { + row: imgRow, + col: imgCol, + p0: { row: p0.row, col: p0.col }, + p1: { row: p1.row, col: p1.col }, + }; + setIsDraggingPan(false); + setPanStart(null); + setPanningIdx(null); + return; + } + } + if (!lockView) { + setIsDraggingPan(true); + setPanningIdx(idx); + setPanStart({ x: e.clientX, y: e.clientY, pX: zs.panX, pY: zs.panY }); + } + return; + } + if (roiActive) { + if (lockRoi) { + if (!lockView) { + setIsDraggingPan(true); + setPanningIdx(idx); + setPanStart({ x: e.clientX, y: e.clientY, pX: zs.panX, pY: zs.panY }); + } + return; + } + const { imgCol, imgRow } = screenToImg(e, idx); + // Check resize handles on selected ROI first + if (isNearResizeHandleInner(imgCol, imgRow)) { + setIsDraggingResizeInner(true); + return; + } + if (isNearResizeHandle(imgCol, imgRow)) { + e.preventDefault(); + resizeAspectRef.current = selectedRoi && (selectedRoi.shape === "rectangle") && selectedRoi.width > 0 && selectedRoi.height > 0 ? selectedRoi.width / selectedRoi.height : null; + setIsDraggingResize(true); + return; + } + // Check edge of any ROI — auto-select and start resize + if (roiList) { + for (let ri = 0; ri < roiList.length; ri++) { + if (isNearEdge(imgCol, imgRow, roiList[ri])) { + e.preventDefault(); + const roi = roiList[ri]; + resizeAspectRef.current = roi && (roi.shape === "rectangle") && roi.width > 0 && roi.height > 0 ? roi.width / roi.height : null; + setRoiSelectedIdx(ri); + setIsDraggingResize(true); + return; + } + } + } + // Hit-test existing ROIs (click inside to select + drag) + const hitIdx = hitTestROI(imgCol, imgRow); + if (hitIdx >= 0) { + setRoiSelectedIdx(hitIdx); + setIsDraggingROI(true); + return; + } + // Click on empty space — deselect and allow panning + setRoiSelectedIdx(-1); + } + // Start panning (works in both ROI-active and normal modes) + { + if (lockView) return; + setIsDraggingPan(true); + setPanningIdx(idx); + setPanStart({ x: e.clientX, y: e.clientY, pX: zs.panX, pY: zs.panY }); + } + }; + + const handleMouseMove = (e: React.MouseEvent, idx: number) => { + // Fast path: during pan drag, skip all cursor/hover/lens work — just update pan + if (isDraggingPan && panStart && panningIdx !== null && !lockView) { + const canvas = canvasRefs.current[idx]; + if (!canvas || idx !== panningIdx) return; + const rect = canvas.getBoundingClientRect(); + const scaleX = canvas.width / rect.width; + const scaleY = canvas.height / rect.height; + const dx = (e.clientX - panStart.x) * scaleX; + const dy = (e.clientY - panStart.y) * scaleY; + const zs = getZoomState(idx); + setZoomState(idx, { ...zs, panX: panStart.pX + dx, panY: panStart.pY + dy }); + return; + } + + // Cursor readout: convert screen position to image pixel coordinates + const canvas = canvasRefs.current[idx]; + if (canvas && rawDataRef.current) { + const rect = canvas.getBoundingClientRect(); + const mouseCanvasX = (e.clientX - rect.left) * (canvas.width / rect.width); + const mouseCanvasY = (e.clientY - rect.top) * (canvas.height / rect.height); + const zs = getZoomState(idx); + const cx = canvasW / 2; + const cy = canvasH / 2; + const imageCanvasX = (mouseCanvasX - cx - zs.panX) / zs.zoom + cx; + const imageCanvasY = (mouseCanvasY - cy - zs.panY) / zs.zoom + cy; + const imgX = Math.floor(imageCanvasX / displayScale); + const imgY = Math.floor(imageCanvasY / displayScale); + if (imgX >= 0 && imgX < width && imgY >= 0 && imgY < height) { + const rawData = rawDataRef.current[idx]; + if (rawData) setCursorInfo({ row: imgY, col: imgX, value: rawData[imgY * width + imgX] }); + if (!lockDisplay && showLens && !isGallery) setLensPos({ row: imgY, col: imgX }); + } else { + setCursorInfo(null); + // Don't clear lensPos — lens stays at last position when toggle is on + } + } + + // Lens drag + if (!lockDisplay && isDraggingLens && lensDragStartRef.current) { + const dx = e.clientX - lensDragStartRef.current.mx; + const dy = e.clientY - lensDragStartRef.current.my; + setLensAnchor({ x: lensDragStartRef.current.ax + dx, y: lensDragStartRef.current.ay + dy }); + return; + } + // Lens resize drag + if (!lockDisplay && isResizingLens && lensResizeStartRef.current) { + const dy = e.clientY - lensResizeStartRef.current.my; + setLensDisplaySize(Math.max(64, Math.min(256, lensResizeStartRef.current.startSize + dy))); + return; + } + + if (profileActive && !lockProfile && profilePoints.length === 2) { + const { imgCol, imgRow } = screenToImg(e, idx); + const p0 = profilePoints[0]; + const p1 = profilePoints[1]; + const activeZoom = linkedZoom ? linkedZoomState.zoom : (zoomStates.get(idx) || initialZoomState).zoom; + const hitRadius = 10 / (displayScale * activeZoom); + const d0 = Math.sqrt((imgCol - p0.col) ** 2 + (imgRow - p0.row) ** 2); + const d1 = Math.sqrt((imgCol - p1.col) ** 2 + (imgRow - p1.row) ** 2); + if (draggingProfileEndpoint !== null) { + const clampedRow = Math.max(0, Math.min(height - 1, imgRow)); + const clampedCol = Math.max(0, Math.min(width - 1, imgCol)); + const next = [ + draggingProfileEndpoint === 0 ? { row: clampedRow, col: clampedCol } : profilePoints[0], + draggingProfileEndpoint === 1 ? { row: clampedRow, col: clampedCol } : profilePoints[1], + ]; + setProfilePoints(next); + updateAllProfileData(next[0], next[1]); + return; + } + if (isDraggingProfileLine && profileDragStartRef.current) { + const drag = profileDragStartRef.current; + let deltaRow = imgRow - drag.row; + let deltaCol = imgCol - drag.col; + const minRow = Math.min(drag.p0.row, drag.p1.row); + const maxRow = Math.max(drag.p0.row, drag.p1.row); + const minCol = Math.min(drag.p0.col, drag.p1.col); + const maxCol = Math.max(drag.p0.col, drag.p1.col); + deltaRow = Math.max(deltaRow, -minRow); + deltaRow = Math.min(deltaRow, (height - 1) - maxRow); + deltaCol = Math.max(deltaCol, -minCol); + deltaCol = Math.min(deltaCol, (width - 1) - maxCol); + const next = [ + { row: drag.p0.row + deltaRow, col: drag.p0.col + deltaCol }, + { row: drag.p1.row + deltaRow, col: drag.p1.col + deltaCol }, + ]; + setProfilePoints(next); + updateAllProfileData(next[0], next[1]); + return; + } + const nextHoveredEndpoint: 0 | 1 | null = d0 <= hitRadius ? 0 : d1 <= hitRadius ? 1 : null; + const nextHoverLine = nextHoveredEndpoint === null && pointToSegmentDistance(imgCol, imgRow, p0.col, p0.row, p1.col, p1.row) <= hitRadius; + setHoveredProfileEndpoint(nextHoveredEndpoint); + setIsHoveringProfileLine(nextHoverLine); + } else { + if (hoveredProfileEndpoint !== null) setHoveredProfileEndpoint(null); + if (isHoveringProfileLine) setIsHoveringProfileLine(false); + } + + // ROI resize drag (inner annular ring) + if (!lockRoi && isDraggingResizeInner && selectedRoi) { + const { imgCol: ic, imgRow: ir } = screenToImg(e, idx); + const newR = Math.sqrt((ic - selectedRoi.col) ** 2 + (ir - selectedRoi.row) ** 2); + updateSelectedRoi({ radius_inner: Math.max(1, Math.min(selectedRoi.radius - 1, Math.round(newR))) }); + return; + } + // ROI resize drag (outer) + if (!lockRoi && isDraggingResize && selectedRoi) { + const { imgCol: ic, imgRow: ir } = screenToImg(e, idx); + const shape = selectedRoi.shape || "circle"; + if (shape === "rectangle") { + let newW = Math.max(2, Math.round(Math.abs(ic - selectedRoi.col) * 2)); + let newH = Math.max(2, Math.round(Math.abs(ir - selectedRoi.row) * 2)); + if (e.shiftKey && resizeAspectRef.current != null) { + const aspect = resizeAspectRef.current; + if (newW / newH > aspect) newH = Math.max(2, Math.round(newW / aspect)); + else newW = Math.max(2, Math.round(newH * aspect)); + } + updateSelectedRoi({ width: newW, height: newH }); + } else { + const newR = shape === "square" ? Math.max(Math.abs(ic - selectedRoi.col), Math.abs(ir - selectedRoi.row)) : Math.sqrt((ic - selectedRoi.col) ** 2 + (ir - selectedRoi.row) ** 2); + const minR = shape === "annular" ? selectedRoi.radius_inner + 1 : 1; + updateSelectedRoi({ radius: Math.max(minR, Math.round(newR)) }); + } + return; + } + // ROI drag (move center) + if (!lockRoi && isDraggingROI) { + updateROI(e, idx); + return; + } + // Lens edge hover detection + if (!lockDisplay && showLens && !isGallery && canvas) { + const rect = canvas.getBoundingClientRect(); + const cssX = e.clientX - rect.left; + const cssY = e.clientY - rect.top; + const margin = 12; + const lx = lensAnchor ? lensAnchor.x : margin; + const ly = lensAnchor ? lensAnchor.y : canvasH - lensDisplaySize - margin - 20; + const inside = cssX >= lx && cssX <= lx + lensDisplaySize && cssY >= ly && cssY <= ly + lensDisplaySize; + const edgeHit = 8; + const nearEdge = inside && (cssX - lx < edgeHit || lx + lensDisplaySize - cssX < edgeHit || cssY - ly < edgeHit || ly + lensDisplaySize - cssY < edgeHit); + setIsHoveringLensEdge(nearEdge); + } else { + setIsHoveringLensEdge(false); + } + // Hover detection for resize handles (show cursor on any ROI edge) + if (roiActive && !lockRoi && !isDraggingPan) { + const { imgCol: ic, imgRow: ir } = screenToImg(e, idx); + setIsHoveringResizeInner(isNearResizeHandleInner(ic, ir)); + setIsHoveringResize(isNearAnyEdge(ic, ir)); + } + + // Panning + if (lockView) return; + if (!isDraggingPan || !panStart || panningIdx === null) return; + if (idx !== panningIdx) return; + if (!canvas) return; + const rect2 = canvas.getBoundingClientRect(); + const scaleX = canvas.width / rect2.width; + const scaleY = canvas.height / rect2.height; + const dx = (e.clientX - panStart.x) * scaleX; + const dy = (e.clientY - panStart.y) * scaleY; + + const zs = getZoomState(idx); + setZoomState(idx, { ...zs, panX: panStart.pX + dx, panY: panStart.pY + dy }); + }; + + const handleMouseUp = (e: React.MouseEvent, idx: number) => { + if (isDraggingLens) { + setIsDraggingLens(false); + lensDragStartRef.current = null; + return; + } + if (isResizingLens) { + setIsResizingLens(false); + lensResizeStartRef.current = null; + return; + } + if (draggingProfileEndpoint !== null || isDraggingProfileLine) { + setDraggingProfileEndpoint(null); + setIsDraggingProfileLine(false); + profileDragStartRef.current = null; + clickStartRef.current = null; + setIsDraggingROI(false); + setIsDraggingResize(false); + setIsDraggingResizeInner(false); + setIsDraggingPan(false); + setPanStart(null); + setPanningIdx(null); + setHoveredProfileEndpoint(null); + setIsHoveringProfileLine(false); + return; + } + // Detect click (vs drag) for profile mode + if (profileActive && !lockProfile && clickStartRef.current) { + const dx = e.clientX - clickStartRef.current.x; + const dy = e.clientY - clickStartRef.current.y; + if (Math.sqrt(dx * dx + dy * dy) < 3) { + // It's a click — compute image coordinates + const canvas = canvasRefs.current[idx]; + if (canvas && rawDataRef.current) { + const rect = canvas.getBoundingClientRect(); + const mouseCanvasX = (e.clientX - rect.left) * (canvas.width / rect.width); + const mouseCanvasY = (e.clientY - rect.top) * (canvas.height / rect.height); + const zs = getZoomState(idx); + const cx = canvasW / 2; + const cy = canvasH / 2; + const imgX = ((mouseCanvasX - cx - zs.panX) / zs.zoom + cx) / displayScale; + const imgY = ((mouseCanvasY - cy - zs.panY) / zs.zoom + cy) / displayScale; + if (imgX >= 0 && imgX < width && imgY >= 0 && imgY < height) { + const pt = { row: imgY, col: imgX }; + if (profilePoints.length === 0 || profilePoints.length === 2) { + // Start new line + setProfilePoints([pt]); + setProfileDataAll([]); + } else { + // Complete the line + const p0 = profilePoints[0]; + setProfilePoints([p0, pt]); + updateAllProfileData(p0, pt); + } + } + } + } + } + // Detect click for measurement mode (only when profile is not active) + if (measureActive && !profileActive && clickStartRef.current) { + const dx = e.clientX - clickStartRef.current.x; + const dy = e.clientY - clickStartRef.current.y; + if (Math.sqrt(dx * dx + dy * dy) < 3) { + const canvas = canvasRefs.current[idx]; + if (canvas) { + const rect = canvas.getBoundingClientRect(); + const mouseCanvasX = (e.clientX - rect.left) * (canvas.width / rect.width); + const mouseCanvasY = (e.clientY - rect.top) * (canvas.height / rect.height); + const zs = getZoomState(idx); + const cx = canvasW / 2; + const cy = canvasH / 2; + const imgX = ((mouseCanvasX - cx - zs.panX) / zs.zoom + cx) / displayScale; + const imgY = ((mouseCanvasY - cy - zs.panY) / zs.zoom + cy) / displayScale; + if (imgX >= 0 && imgX < width && imgY >= 0 && imgY < height) { + const pt = { row: imgY, col: imgX }; + if (measurePoints.length < 2) { + setMeasurePoints([...measurePoints, pt]); + } else { + setMeasurePoints([pt]); + } + } + } + } + } + clickStartRef.current = null; + setDraggingProfileEndpoint(null); + setIsDraggingProfileLine(false); + profileDragStartRef.current = null; + setIsDraggingROI(false); + setIsDraggingResize(false); + setIsDraggingResizeInner(false); + setIsDraggingPan(false); + setPanStart(null); + setPanningIdx(null); + setHoveredProfileEndpoint(null); + setIsHoveringProfileLine(false); + }; + + const handleMouseLeave = (idx: number) => { + setCursorInfo(null); + // Don't clear lensPos — lens stays at last position when toggle is on + setIsDraggingLens(false); + setIsResizingLens(false); + lensDragStartRef.current = null; + lensResizeStartRef.current = null; + setIsHoveringLensEdge(false); + setIsDraggingROI(false); + setIsDraggingResize(false); + setIsDraggingResizeInner(false); + setDraggingProfileEndpoint(null); + setIsDraggingProfileLine(false); + setHoveredProfileEndpoint(null); + setIsHoveringProfileLine(false); + profileDragStartRef.current = null; + setIsHoveringResize(false); + setIsHoveringResizeInner(false); + if (panningIdx === idx) { + setIsDraggingPan(false); + setPanStart(null); + setPanningIdx(null); + } + }; + + // ------------------------------------------------------------------------- + // Copy to clipboard handler + const handleCopy = React.useCallback(async () => { + if (lockExport) return; + const canvas = canvasRefs.current[isGallery ? selectedIdx : 0]; + if (!canvas) return; + try { + const blob = await new Promise(resolve => canvas.toBlob(resolve, "image/png")); + if (!blob) return; + await navigator.clipboard.write([new ClipboardItem({ "image/png": blob })]); + } catch { + // Fallback: download if clipboard API unavailable + canvas.toBlob((b) => { if (b) downloadBlob(b, `show2d_${labels?.[selectedIdx] || "image"}.png`); }, "image/png"); + } + }, [isGallery, selectedIdx, labels, lockExport]); + + // Export publication-quality figure with scale bar, colorbar, annotations + const handleExportFigure = React.useCallback((withScaleBar: boolean, withColorbar: boolean) => { + if (lockExport) return; + setExportAnchor(null); + const idx = isGallery ? selectedIdx : 0; + const rawData = rawDataRef.current?.[idx]; + if (!rawData) return; + + const processed = logScale ? applyLogScale(rawData) : rawData; + const lut = COLORMAPS[cmap] || COLORMAPS.inferno; + + let vmin: number, vmax: number; + const hasAbsRange = traitVmin != null && traitVmax != null; + const rMin = hasAbsRange ? (logScale ? Math.log1p(Math.max(traitVmin!, 0)) : traitVmin!) : imageDataRange.min; + const rMax = hasAbsRange ? (logScale ? Math.log1p(Math.max(traitVmax!, 0)) : traitVmax!) : imageDataRange.max; + if (rMin !== rMax && (imageVminPct > 0 || imageVmaxPct < 100)) { + ({ vmin, vmax } = sliderRange(rMin, rMax, imageVminPct, imageVmaxPct)); + } else if (!hasAbsRange && autoContrast) { + ({ vmin, vmax } = percentileClip(processed, 2, 98)); + } else { + vmin = rMin; + vmax = rMax; + } + + const offscreen = renderToOffscreen(processed, width, height, lut, vmin, vmax); + if (!offscreen) return; + + const figCanvas = exportFigure({ + imageCanvas: offscreen, + title: title || undefined, + lut, + vmin, + vmax, + logScale, + pixelSize: pixelSize > 0 ? pixelSize : undefined, + showColorbar: withColorbar, + showScaleBar: withScaleBar && pixelSize > 0, + drawAnnotations: (ctx) => { + // ROI highlight mask + if (roiActive && roiList) { + const hlRois = roiList.filter(r => r.highlight); + if (hlRois.length > 0) { + ctx.save(); + ctx.fillStyle = "rgba(0,0,0,0.6)"; + ctx.fillRect(0, 0, width, height); + ctx.globalCompositeOperation = "destination-out"; + for (const roi of hlRois) { + ctx.fillStyle = "rgba(0,0,0,1)"; + const shape = roi.shape || "circle"; + if (shape === "circle") { ctx.beginPath(); ctx.arc(roi.col, roi.row, roi.radius, 0, Math.PI * 2); ctx.fill(); } + else if (shape === "square") { ctx.fillRect(roi.col - roi.radius, roi.row - roi.radius, roi.radius * 2, roi.radius * 2); } + else if (shape === "rectangle") { ctx.fillRect(roi.col - roi.width / 2, roi.row - roi.height / 2, roi.width, roi.height); } + else if (shape === "annular") { + ctx.beginPath(); ctx.arc(roi.col, roi.row, roi.radius, 0, Math.PI * 2); ctx.fill(); + ctx.globalCompositeOperation = "source-over"; + ctx.fillStyle = "rgba(0,0,0,0.6)"; + ctx.beginPath(); ctx.arc(roi.col, roi.row, roi.radius_inner, 0, Math.PI * 2); ctx.fill(); + ctx.globalCompositeOperation = "destination-out"; + } + } + ctx.restore(); + } + // ROI outlines + for (const roi of roiList) { + const shape = (roi.shape || "circle") as "circle" | "square" | "rectangle" | "annular"; + ctx.lineWidth = roi.line_width || 2; + drawROI(ctx, roi.col, roi.row, shape, roi.radius, roi.width, roi.height, roi.color, roi.color, false, roi.radius_inner); + } + } + // Profile line + if (profileActive && profilePoints.length === 2) { + ctx.strokeStyle = "#4fc3f7"; + ctx.lineWidth = 2; + ctx.setLineDash([4, 3]); + ctx.beginPath(); + ctx.moveTo(profilePoints[0].col, profilePoints[0].row); + ctx.lineTo(profilePoints[1].col, profilePoints[1].row); + ctx.stroke(); + ctx.setLineDash([]); + ctx.fillStyle = "#4fc3f7"; + ctx.beginPath(); + ctx.arc(profilePoints[0].col, profilePoints[0].row, 3, 0, Math.PI * 2); + ctx.fill(); + ctx.beginPath(); + ctx.arc(profilePoints[1].col, profilePoints[1].row, 3, 0, Math.PI * 2); + ctx.fill(); + } + }, + }); + + canvasToPDF(figCanvas).then((blob) => downloadBlob(blob, `show2d_figure_${labels?.[selectedIdx] || "image"}.pdf`)); + }, [isGallery, selectedIdx, labels, width, height, cmap, logScale, autoContrast, imageDataRange, imageVminPct, imageVmaxPct, pixelSize, title, roiActive, roiList, profileActive, profilePoints, lockExport]); + + // Export all variants (PNG + PDF) as zip + const handleExportAll = React.useCallback(async () => { + if (lockExport) return; + setExportAnchor(null); + const idx = isGallery ? selectedIdx : 0; + const rawData = rawDataRef.current?.[idx]; + if (!rawData) return; + + const processed = logScale ? applyLogScale(rawData) : rawData; + const lut = COLORMAPS[cmap] || COLORMAPS.inferno; + + let vmin: number, vmax: number; + const hasAbsRange2 = traitVmin != null && traitVmax != null; + const rMin2 = hasAbsRange2 ? (logScale ? Math.log1p(Math.max(traitVmin!, 0)) : traitVmin!) : imageDataRange.min; + const rMax2 = hasAbsRange2 ? (logScale ? Math.log1p(Math.max(traitVmax!, 0)) : traitVmax!) : imageDataRange.max; + if (rMin2 !== rMax2 && (imageVminPct > 0 || imageVmaxPct < 100)) { + ({ vmin, vmax } = sliderRange(rMin2, rMax2, imageVminPct, imageVmaxPct)); + } else if (!hasAbsRange2 && autoContrast) { + ({ vmin, vmax } = percentileClip(processed, 2, 98)); + } else { + vmin = rMin2; + vmax = rMax2; + } + + const offscreen = renderToOffscreen(processed, width, height, lut, vmin, vmax); + if (!offscreen) return; + + const drawAnnotations = (ctx: CanvasRenderingContext2D) => { + if (roiActive && roiList) { + const hlRois = roiList.filter(r => r.highlight); + if (hlRois.length > 0) { + ctx.save(); + ctx.fillStyle = "rgba(0,0,0,0.6)"; + ctx.fillRect(0, 0, width, height); + ctx.globalCompositeOperation = "destination-out"; + for (const roi of hlRois) { + ctx.fillStyle = "rgba(0,0,0,1)"; + const shape = roi.shape || "circle"; + if (shape === "circle") { ctx.beginPath(); ctx.arc(roi.col, roi.row, roi.radius, 0, Math.PI * 2); ctx.fill(); } + else if (shape === "square") { ctx.fillRect(roi.col - roi.radius, roi.row - roi.radius, roi.radius * 2, roi.radius * 2); } + else if (shape === "rectangle") { ctx.fillRect(roi.col - roi.width / 2, roi.row - roi.height / 2, roi.width, roi.height); } + else if (shape === "annular") { + ctx.beginPath(); ctx.arc(roi.col, roi.row, roi.radius, 0, Math.PI * 2); ctx.fill(); + ctx.globalCompositeOperation = "source-over"; + ctx.fillStyle = "rgba(0,0,0,0.6)"; + ctx.beginPath(); ctx.arc(roi.col, roi.row, roi.radius_inner, 0, Math.PI * 2); ctx.fill(); + ctx.globalCompositeOperation = "destination-out"; + } + } + ctx.restore(); + for (const roi of roiList) { + const shape = (roi.shape || "circle") as "circle" | "square" | "rectangle" | "annular"; + ctx.lineWidth = roi.line_width || 2; + drawROI(ctx, roi.col, roi.row, shape, roi.radius, roi.width, roi.height, roi.color, roi.color, false, roi.radius_inner); + } + } + } + if (profileActive && profilePoints.length === 2) { + ctx.strokeStyle = "#4fc3f7"; + ctx.lineWidth = 2; + ctx.setLineDash([4, 3]); + ctx.beginPath(); + ctx.moveTo(profilePoints[0].col, profilePoints[0].row); + ctx.lineTo(profilePoints[1].col, profilePoints[1].row); + ctx.stroke(); + ctx.setLineDash([]); + ctx.fillStyle = "#4fc3f7"; + ctx.beginPath(); ctx.arc(profilePoints[0].col, profilePoints[0].row, 3, 0, Math.PI * 2); ctx.fill(); + ctx.beginPath(); ctx.arc(profilePoints[1].col, profilePoints[1].row, 3, 0, Math.PI * 2); ctx.fill(); + } + }; + + const hasScale = pixelSize > 0; + const baseOpts = { + imageCanvas: offscreen, + title: title || undefined, + lut, + vmin, + vmax, + logScale, + pixelSize: hasScale ? pixelSize : undefined, + drawAnnotations, + }; + + const variants: { name: string; showScaleBar: boolean; showColorbar: boolean }[] = [ + { name: "figure", showScaleBar: false, showColorbar: false }, + { name: "figure_scalebar", showScaleBar: true, showColorbar: false }, + { name: "figure_scalebar_colorbar", showScaleBar: true, showColorbar: true }, + ]; + + const zip = new JSZip(); + const prefix = `show2d_${labels?.[selectedIdx] || "image"}`; + const metadata = { + metadata_version: "1.0", + widget_name: "Show2D", + widget_version: widgetVersion || "unknown", + exported_at: new Date().toISOString(), + format: "zip", + export_kind: "figure_variants", + selected_idx: idx, + image_shape: { rows: height, cols: width }, + display: { + cmap, + log_scale: logScale, + auto_contrast: autoContrast, + vmin_pct: imageVminPct, + vmax_pct: imageVmaxPct, + }, + variants, + }; + zip.file("metadata.json", JSON.stringify(metadata, null, 2)); + + for (const v of variants) { + const figCanvas = exportFigure({ ...baseOpts, showScaleBar: v.showScaleBar && hasScale, showColorbar: v.showColorbar }); + const pngBlob = await new Promise((resolve) => figCanvas.toBlob((b) => resolve(b!), "image/png")); + zip.file(`${prefix}_${v.name}.png`, pngBlob); + const pdfBlob = await canvasToPDF(figCanvas); + zip.file(`${prefix}_${v.name}.pdf`, pdfBlob); + } + + const blob = await zip.generateAsync({ type: "blob" }); + downloadBlob(blob, `${prefix}_all.zip`); + }, [isGallery, selectedIdx, labels, width, height, cmap, logScale, autoContrast, imageDataRange, imageVminPct, imageVmaxPct, pixelSize, title, roiActive, roiList, profileActive, profilePoints, widgetVersion, lockExport]); + + // Resize Handlers + // ------------------------------------------------------------------------- + const handleCanvasResizeStart = (e: React.MouseEvent) => { + if (lockView) return; + e.stopPropagation(); + e.preventDefault(); + setIsResizingCanvas(true); + setResizeStart({ x: e.clientX, y: e.clientY, size: canvasSize }); + }; + + React.useEffect(() => { + if (!isResizingCanvas) return; + let rafId = 0; + let latestSize = resizeStart ? resizeStart.size : canvasSize; + + const handleMouseMove = (e: MouseEvent) => { + if (!resizeStart) return; + const delta = Math.max(e.clientX - resizeStart.x, e.clientY - resizeStart.y); + latestSize = Math.max(200, resizeStart.size + delta); + if (!rafId) { + rafId = requestAnimationFrame(() => { + rafId = 0; + setCanvasSize(latestSize); + }); + } + }; + + const handleMouseUp = () => { + cancelAnimationFrame(rafId); + setCanvasSize(latestSize); + setIsResizingCanvas(false); + setResizeStart(null); + }; + + document.addEventListener("mousemove", handleMouseMove); + document.addEventListener("mouseup", handleMouseUp); + return () => { + cancelAnimationFrame(rafId); + document.removeEventListener("mousemove", handleMouseMove); + document.removeEventListener("mouseup", handleMouseUp); + }; + }, [isResizingCanvas, resizeStart]); + + // Profile height resize + React.useEffect(() => { + if (!isResizingProfile) return; + const handleMouseMove = (e: MouseEvent) => { + if (!profileResizeStart) return; + const delta = e.clientY - profileResizeStart.y; + setProfileHeight(Math.max(40, Math.min(300, profileResizeStart.height + delta))); + }; + const handleMouseUp = () => { + setIsResizingProfile(false); + setProfileResizeStart(null); + }; + document.addEventListener("mousemove", handleMouseMove); + document.addEventListener("mouseup", handleMouseUp); + return () => { + document.removeEventListener("mousemove", handleMouseMove); + document.removeEventListener("mouseup", handleMouseUp); + }; + }, [isResizingProfile, profileResizeStart]); + + // ------------------------------------------------------------------------- + // Keyboard shortcuts + // ------------------------------------------------------------------------- + const handleKeyDown = (e: React.KeyboardEvent) => { + // Number keys 1-9 select gallery images (avoids arrow key conflicts with Jupyter) + if (!lockNavigation && isGallery && e.key >= "1" && e.key <= "9") { + const idx = parseInt(e.key) - 1; + if (idx < nImages) { e.preventDefault(); setSelectedIdx(idx); } + return; + } + switch (e.key) { + case "ArrowLeft": + if (!lockNavigation && isGallery) { e.preventDefault(); setSelectedIdx(Math.max(0, selectedIdx - 1)); } + break; + case "ArrowRight": + if (!lockNavigation && isGallery) { e.preventDefault(); setSelectedIdx(Math.min(nImages - 1, selectedIdx + 1)); } + break; + case "r": + case "R": + if (!lockView) handleResetAll(); + break; + case "m": + case "M": + if (measureActive) { + setMeasureActive(false); + setMeasurePoints([]); + } else { + setMeasureActive(true); + setMeasurePoints([]); + } + break; + case "Escape": + if (measureActive) { + setMeasureActive(false); + setMeasurePoints([]); + } + break; + case "]": + if (!lockNavigation && !lockDisplay) { + e.preventDefault(); + const rIdx = isGallery ? selectedIdx : 0; + const rots = [...(imageRotations || [])]; + while (rots.length <= rIdx) rots.push(0); + rots[rIdx] = (rots[rIdx] + 3) % 4; + setImageRotations(rots); + } + break; + case "[": + if (!lockNavigation && !lockDisplay) { + e.preventDefault(); + const rIdx2 = isGallery ? selectedIdx : 0; + const rots2 = [...(imageRotations || [])]; + while (rots2.length <= rIdx2) rots2.push(0); + rots2[rIdx2] = (rots2[rIdx2] + 1) % 4; + setImageRotations(rots2); + } + break; + case "Delete": + case "Backspace": + if (!lockRoi && roiActive && roiSelectedIdx >= 0 && roiList && roiSelectedIdx < roiList.length) { + e.preventDefault(); + const newList = roiList.filter((_, i) => i !== roiSelectedIdx); + setRoiList(newList); + setRoiSelectedIdx(newList.length > 0 ? Math.min(roiSelectedIdx, newList.length - 1) : -1); + } + break; + } + }; + + // ------------------------------------------------------------------------- + // Render (Show3D-style layout) + // ------------------------------------------------------------------------- + const needsReset = getZoomState(isGallery ? selectedIdx : 0).zoom !== 1 || getZoomState(isGallery ? selectedIdx : 0).panX !== 0 || getZoomState(isGallery ? selectedIdx : 0).panY !== 0; + const statsIdx = isGallery ? selectedIdx : 0; + + // Calibrated cursor position + const calibratedUnit = pixelSize > 0 ? (Math.max(height, width) * pixelSize >= 10 ? "nm" : "Å") : ""; + const calibratedFactor = calibratedUnit === "nm" ? pixelSize / 10 : pixelSize; + + return ( + + + {/* Main panel */} + + {/* Title row */} + + {title || (isGallery ? "Gallery" : "Image")} + {displayBinFactor > 1 && ( + + {displayBinFactor}× binned + + )} + {(() => { const rk = (imageRotations?.[isGallery ? selectedIdx : 0] ?? 0) % 4; return rk !== 0 ? ( + { + if (lockDisplay) return; + const ri = isGallery ? selectedIdx : 0; + const rots = [...(imageRotations || [])]; + while (rots.length <= ri) rots.push(0); + rots[ri] = (rots[ri] + 3) % 4; + setImageRotations(rots); + }} + sx={{ ml: 0.5, color: themeColors.accent, cursor: lockDisplay ? "default" : "pointer", fontSize: "inherit", "&:hover": { opacity: lockDisplay ? 1 : 0.7 } }} + > + ({rk * 90}°) + + ) : null; })()} + + Controls + FFT: Show power spectrum (Fourier transform) alongside image. + Profile: Click two points on image to draw a line intensity profile. + ROI: Region of Interest — click to place, drag to move. + {!isGallery && Lens: Magnifier inset that follows the cursor.} + Auto: Percentile-based contrast (2nd–98th percentile). FFT Auto masks DC + clips to 99.9th. + {isGallery && Link Zoom / Contrast: Sync zoom or histogram range across all gallery images.} + Keyboard + + } theme={themeInfo.theme} /> + + + {/* Controls row: Profile, ROI, Lens, FFT, Export, Reset, Copy */} + + {!hideProfile && ( + <> + Profile: + { + if (lockProfile) return; + const on = e.target.checked; + setProfileActive(on); + if (on) { + if (!lockRoi) setRoiActive(false); + } else { + setProfilePoints([]); + setProfileDataAll([]); + setHoveredProfileEndpoint(null); + setIsHoveringProfileLine(false); + } + }} + size="small" + sx={switchStyles.small} + /> + + )} + {!hideRoi && !isGallery && ( + <> + ROI: + { + if (lockRoi) return; + const on = e.target.checked; + setRoiActive(on); + if (on) { + if (!lockProfile) setProfileActive(false); + setProfilePoints([]); + setProfileDataAll([]); + setHoveredProfileEndpoint(null); + setIsHoveringProfileLine(false); + } else { + setRoiSelectedIdx(-1); + } + }} + size="small" + sx={switchStyles.small} + /> + + )} + {!hideDisplay && ( + <> + {!isGallery && ( + <> + Lens: + { + if (lockDisplay) return; + if (!showLens) { + setShowLens(true); + setLensPos({ row: Math.floor(height / 2), col: Math.floor(width / 2) }); + } else { + setShowLens(false); + setLensPos(null); + } + }} + disabled={lockDisplay} + size="small" + sx={switchStyles.small} + /> + + )} + FFT: + { + if (lockDisplay) return; + const on = e.target.checked; + if (on && width * height > 2048 * 2048) { + console.warn(`Show2D: FFT on ${width}×${height} image (${(width * height / 1e6).toFixed(1)}M pixels) may be slow`); + } + setShowFft(on); + }} + disabled={lockDisplay} + size="small" + sx={switchStyles.small} + /> + {showFft && width * height > 2048 * 2048 && ( + slow ({width}×{height}) + )} + {nImages === 2 && ( + <> + Diff: + { if (!lockDisplay) setDiffMode(!diffMode); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + + )} + + )} + + {!hideView && ( + + )} + {!hideExport && ( + <> + + setExportAnchor(null)} anchorOrigin={{ vertical: "bottom", horizontal: "left" }} transformOrigin={{ vertical: "top", horizontal: "left" }} sx={{ zIndex: 9999 }}> + handleExportFigure(true, true)} sx={{ fontSize: 12 }}>PDF + scalebar + colorbar + handleExportFigure(true, false)} sx={{ fontSize: 12 }}>PDF + scalebar + handleExportFigure(false, false)} sx={{ fontSize: 12 }}>PDF + All (PNG + PDF) + + + + )} + + + {isGallery ? ( + /* Gallery mode */ + + {Array.from({ length: nImages }).map((_, i) => ( + + { imageContainerRefs.current[i] = el; }} + sx={{ position: "relative", bgcolor: "#000", border: `2px solid ${i === selectedIdx ? themeColors.accent : themeColors.border}`, borderRadius: 0, width: canvasW, height: canvasH }} + onMouseDown={(e) => handleMouseDown(e, i)} + onMouseMove={(e) => handleMouseMove(e, i)} + onMouseUp={(e) => handleMouseUp(e, i)} + onMouseLeave={() => handleMouseLeave(i)} + onWheel={(i === selectedIdx || linkedZoom) ? (e) => handleWheel(e, i) : undefined} + onDoubleClick={() => handleDoubleClick(i)} + > + { if (el && canvasRefs.current[i] !== el) { canvasRefs.current[i] = el; setCanvasReady(c => c + 1); } }} + width={canvasW} height={canvasH} + style={{ width: canvasW, height: canvasH, imageRendering: imageRenderingStyle }} + /> + { overlayRefs.current[i] = el; }} + width={Math.round(canvasW * DPR)} height={Math.round(canvasH * DPR)} + style={{ position: "absolute", top: 0, left: 0, width: canvasW, height: canvasH, pointerEvents: "none" }} + /> + {!hideView && ( + + )} + + + {labels?.[i] || `Image ${i + 1}`} + {(imageRotations?.[i] ?? 0) % 4 !== 0 && ( + { + e.stopPropagation(); + if (lockDisplay) return; + const rots = [...(imageRotations || [])]; + while (rots.length <= i) rots.push(0); + rots[i] = (rots[i] + 3) % 4; + setImageRotations(rots); + }} + sx={{ ml: 0.5, color: themeColors.accent, cursor: lockDisplay ? "default" : "pointer", "&:hover": { opacity: lockDisplay ? 1 : 0.7 } }} + > + ({(imageRotations[i] % 4) * 90}°) + + )} + + {effectiveShowFft && ( + { fftContainerRefs.current[i] = el; }} + sx={{ mt: 0.5, position: "relative", border: `2px solid ${i === selectedIdx ? themeColors.accent : themeColors.border}`, borderRadius: 0, bgcolor: "#000", cursor: lockView ? "default" : "grab" }} + onWheel={(i === selectedIdx || linkedZoom) ? (e) => handleGalleryFftWheel(e, i) : undefined} + onDoubleClick={() => setGalleryFftState(i, { zoom: DEFAULT_FFT_ZOOM, panX: 0, panY: 0 })} + onMouseDown={(e) => handleGalleryFftMouseDown(e, i)} + onMouseMove={(e) => handleGalleryFftMouseMove(e, i)} + onMouseUp={handleGalleryFftMouseUp} + onMouseLeave={handleGalleryFftMouseUp} + > + { fftCanvasRefs.current[i] = el; }} + width={canvasW} height={canvasH} + style={{ width: canvasW, height: canvasH, imageRendering: imageRenderingStyle, display: "block" }} + /> + {fftComputing && !fftMagCacheGalleryRef.current[i] && ( + + FFT… + + )} + + )} + + ))} + {showDiffPanel && diffOtherIndices.map((otherIdx, slot) => ( + + + { diffCanvasRefs.current[slot] = el; }} + width={canvasW} height={canvasH} + style={{ width: canvasW, height: canvasH, imageRendering: imageRenderingStyle }} + /> + + + {nImages === 2 ? "Diff (A − B)" : `Diff (#${diffReference + 1} − #${otherIdx + 1})`} + + {/* FFT of diff (n=2 only) */} + {effectiveShowFft && nImages === 2 && slot === 0 && ( + + { diffFftCanvasRef.current = el; }} + width={canvasW} height={canvasH} + style={{ width: canvasW, height: canvasH, imageRendering: imageRenderingStyle, display: "block" }} + /> + + )} + + ))} + + ) : ( + /* Single image mode */ + { imageContainerRefs.current[0] = el; }} + sx={{ position: "relative", bgcolor: "#000", border: `1px solid ${themeColors.border}`, width: canvasW, height: canvasH, cursor: isHoveringLensEdge ? "nwse-resize" : isDraggingROI ? "move" : (isDraggingResize || isDraggingResizeInner || isHoveringResize || isHoveringResizeInner) ? "nwse-resize" : (draggingProfileEndpoint !== null || isDraggingProfileLine) ? "grabbing" : (profileActive && (hoveredProfileEndpoint !== null || isHoveringProfileLine)) ? "grab" : (profileActive || roiActive || measureActive) ? "crosshair" : "grab" }} + onMouseDown={(e) => handleMouseDown(e, 0)} + onMouseMove={(e) => handleMouseMove(e, 0)} + onMouseUp={(e) => handleMouseUp(e, 0)} + onMouseLeave={() => handleMouseLeave(0)} + onWheel={(e) => handleWheel(e, 0)} + onDoubleClick={() => handleDoubleClick(0)} + > + { if (el && canvasRefs.current[0] !== el) { canvasRefs.current[0] = el; setCanvasReady(c => c + 1); } }} + width={canvasW} height={canvasH} + style={{ width: canvasW, height: canvasH, imageRendering: imageRenderingStyle }} + /> + { overlayRefs.current[0] = el; }} + width={Math.round(canvasW * DPR)} height={Math.round(canvasH * DPR)} + style={{ position: "absolute", top: 0, left: 0, width: canvasW, height: canvasH, pointerEvents: "none" }} + /> + + {cursorInfo && ( + + + ({cursorInfo.row}, {cursorInfo.col}){pixelSize > 0 ? ` = (${(cursorInfo.row * calibratedFactor).toFixed(1)}, ${(cursorInfo.col * calibratedFactor).toFixed(1)} ${calibratedUnit})` : ""} {formatNumber(cursorInfo.value)} + + + )} + {!hideView && ( + + )} + + )} + + {/* Stats bar - right below canvas (Show3D style) */} + {!hideStats && showStats && ( + + {isGallery && ( + {labels?.[statsIdx] || `#${statsIdx + 1}`} + )} + Mean {formatNumber(statsMean?.[statsIdx] ?? 0)} + Min {formatNumber(statsMin?.[statsIdx] ?? 0)} + Max {formatNumber(statsMax?.[statsIdx] ?? 0)} + Std {formatNumber(statsStd?.[statsIdx] ?? 0)} + {measureActive && ( + <> + + Measuring + + )} + + )} + + {/* Gallery FFT Controls - below gallery grid */} + {effectiveShowFft && isGallery && ( + + + + FFT Scale: + + Auto: + { if (!lockDisplay) setFftAuto(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + {roiFftActive && fftCropDims && ( + <> + Win: + { if (!lockDisplay) setFftWindow(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + + )} + Color: + + + + {!hideHistogram && ( + + {fftHistogramData && ( + { if (!lockHistogram) { setFftVminPct(min); setFftVmaxPct(max); } }} width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} dataMin={fftDataRange.min} dataMax={fftDataRange.max} /> + )} + + )} + + )} + + {/* Line profile sparkline — always reserve space when profile is active */} + {!hideProfile && profileActive && ( + + +
{ + if (lockProfile) return; + e.preventDefault(); + setIsResizingProfile(true); + setProfileResizeStart({ y: e.clientY, height: profileHeight }); + }} + style={{ width: profileCanvasWidth, height: 4, cursor: lockProfile ? "default" : "ns-resize", borderLeft: `1px solid ${themeColors.border}`, borderRight: `1px solid ${themeColors.border}`, borderBottom: `1px solid ${themeColors.border}`, background: `linear-gradient(to bottom, ${themeColors.border}, transparent)`, opacity: lockProfile ? 0.5 : 1, pointerEvents: lockProfile ? "none" : "auto" }} + /> + + )} + + {/* Controls: two rows left + histogram right, ROI below */} + {showControls && ( + + {/* Top: control rows + histogram side by side */} + + + {/* Row 1: Scale + Color */} + {!hideDisplay && ( + + Scale: + + Color: + + {!isGallery && ( + <> + Colorbar: + { if (!lockDisplay) setShowColorbar(!showColorbar); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + + )} + + )} + {/* Row 2: Auto + Lens settings + Link Zoom (gallery) + zoom indicator */} + {!hideDisplay && ( + + Auto: + { if (!lockDisplay) setAutoContrast(!autoContrast); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + Smooth: + { if (!lockDisplay) setSmooth(!smooth); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + {!isGallery && showLens && ( + <> + Lens {lensMag}× + setLensMag(v as number)} size="small" sx={{ ...sliderStyles.small, width: 35 }} /> + {lensDisplaySize}px + setLensDisplaySize(v as number)} size="small" sx={{ ...sliderStyles.small, width: 35 }} /> + + )} + {isGallery && ( + <> + Link: + Zoom + { if (!lockDisplay) setLinkedZoom(!linkedZoom); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + Pan + { if (!lockDisplay) setLinkPan(!linkPan); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + Contrast + { if (!lockDisplay) setLinkedContrast(!linkedContrast); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + + )} + {getZoomState(isGallery ? selectedIdx : 0).zoom !== 1 && ( + {getZoomState(isGallery ? selectedIdx : 0).zoom.toFixed(1)}x + )} + + )} + + {/* Right: Histogram aligned to the two rows. When unlinked + gallery: stack one per image. */} + {!hideHistogram && (imageHistogramData || imageHistogramBins) && ( + + {(!linkedContrast && isGallery && rawDataRef.current) ? ( + Array.from({ length: nImages }).map((_, i) => { + const cs = contrastStates.get(i) || { vminPct: 0, vmaxPct: 100 }; + const raw = rawDataRef.current?.[i] || null; + return ( + { if (!lockHistogram) setContrastState(i, { vminPct: min, vmaxPct: max }); }} + width={110} height={36} theme={themeInfo.theme === "dark" ? "dark" : "light"} + dataMin={dataRangesRef.current[i]?.min ?? imageDataRange.min} + dataMax={dataRangesRef.current[i]?.max ?? imageDataRange.max} /> + ); + }) + ) : ( + { if (!lockHistogram) setContrastState(activeContrastIdx, { vminPct: min, vmaxPct: max }); }} width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} dataMin={traitVmin != null && traitVmax != null ? (logScale ? Math.log1p(Math.max(traitVmin, 0)) : traitVmin) : imageDataRange.min} dataMax={traitVmin != null && traitVmax != null ? (logScale ? Math.log1p(Math.max(traitVmax, 0)) : traitVmax) : imageDataRange.max} /> + )} + + )} + + {/* ROI Section (own box, below control rows) */} + {!hideRoi && roiActive && ( + + {/* ROI: shape + ADD + CLEAR */} + + ROI: + + + + + + {/* Selected ROI details */} + {selectedRoi && ( + + #{roiSelectedIdx + 1}/{roiList?.length ?? 0} + + {selectedRoi.shape === "rectangle" && ( + <> + W + updateSelectedRoi({ width: v as number })} size="small" sx={{ ...sliderStyles.small, width: 40 }} /> + H + updateSelectedRoi({ height: v as number })} size="small" sx={{ ...sliderStyles.small, width: 40 }} /> + + )} + {selectedRoi.shape === "annular" && ( + <> + Inner + updateSelectedRoi({ radius_inner: v as number })} size="small" sx={{ ...sliderStyles.small, width: 40 }} /> + Outer + updateSelectedRoi({ radius: v as number })} size="small" sx={{ ...sliderStyles.small, width: 40 }} /> + + )} + {selectedRoi.shape !== "rectangle" && selectedRoi.shape !== "annular" && ( + <> + Size + updateSelectedRoi({ radius: v as number })} size="small" sx={{ ...sliderStyles.small, width: 50 }} /> + + )} + + {ROI_COLORS.map(c => ( + updateSelectedRoi({ color: c })} sx={{ width: 12, height: 12, bgcolor: c, cursor: "pointer", border: c === selectedRoi.color ? `2px solid ${themeColors.text}` : "1px solid transparent", "&:hover": { opacity: 0.8 } }} /> + ))} + + Border + updateSelectedRoi({ line_width: v as number })} size="small" sx={{ ...sliderStyles.small, width: 30 }} /> + updateSelectedRoi({ highlight: !selectedRoi.highlight })} + sx={{ cursor: "pointer", fontSize: 10, color: selectedRoi.highlight ? themeColors.accentGreen : themeColors.textMuted, "&:hover": { opacity: 0.8 } }} + title="Focus (dim outside)" + >{selectedRoi.highlight ? "\u25C9 Focus" : "\u25CB Focus"} + + + )} + {/* ROI list */} + {roiList && roiList.length > 0 && ( + + {roiList.map((roi, i) => { + const c = roi.color || ROI_COLORS[i % ROI_COLORS.length]; + const isSelected = i === roiSelectedIdx; + const shapeLabel = roi.shape === "rectangle" ? `${roi.width}×${roi.height}` : roi.shape === "annular" ? `r${roi.radius_inner}-${roi.radius}` : `r${roi.radius}`; + return ( + setRoiSelectedIdx(i)} sx={{ display: "flex", alignItems: "center", gap: "3px", lineHeight: 1.6, cursor: "pointer", "&:hover .roi-delete": { opacity: 1 } }}> + + + {i + 1}{" "} + {roi.shape} ({roi.row}, {roi.col}) {shapeLabel} + + { e.stopPropagation(); const newList = roiList.map((r, j) => ({ ...r, highlight: j === i ? !r.highlight : false })); setRoiList(newList); }} + sx={{ cursor: "pointer", fontSize: 10, color: roi.highlight ? themeColors.accentGreen : themeColors.textMuted, lineHeight: 1, opacity: roi.highlight ? 1 : 0.5, "&:hover": { opacity: 1 } }} + title="Focus (dim outside)" + >{roi.highlight ? "\u25C9" : "\u25CB"} + { e.stopPropagation(); const newList = roiList.filter((_, j) => j !== i); setRoiList(newList); setRoiSelectedIdx(newList.length > 0 ? Math.min(roiSelectedIdx, newList.length - 1) : -1); }} + sx={{ opacity: 0, cursor: "pointer", fontSize: 10, color: themeColors.textMuted, ml: 0.5, lineHeight: 1, "&:hover": { color: "#f44336" } }} + >× + + ); + })} + + )} + + )} + + )} + + + {/* FFT Panel - canvas + stats (single mode only) */} + {effectiveShowFft && !isGallery && ( + + {/* Spacer — matches main panel title row height for canvas alignment */} + + {/* Controls row — matches main panel controls row height */} + + {fftComputing ? ( + + {fftProgress || "Computing FFT…"} + ) : roiFftActive && fftCropDims ? ( + + ROI FFT ({fftCropDims.cropWidth}×{fftCropDims.cropHeight}) + + ) : } + {!hideView && ( + + )} + + + + + {fftComputing && ( + + + {fftProgress || "Computing FFT…"} + + + )} + {!hideView && ( + + )} + + {/* FFT Stats Bar */} + {!hideStats && fftStats && fftStats.length === 4 && ( + + Mean {formatNumber(fftStats[0])} + Min {formatNumber(fftStats[1])} + Max {formatNumber(fftStats[2])} + Std {formatNumber(fftStats[3])} + {fftClickInfo && ( + <> + + + {fftClickInfo.dSpacing != null ? ( + <>d = {fftClickInfo.dSpacing >= 10 ? `${(fftClickInfo.dSpacing / 10).toFixed(2)} nm` : `${fftClickInfo.dSpacing.toFixed(2)} Å`}{" | |g| = "}{fftClickInfo.spatialFreq!.toFixed(4)} Å⁻¹ + ) : ( + <>dist = {fftClickInfo.distPx.toFixed(1)} px + )} + + + )} + + )} + {/* FFT Controls - two rows + histogram (matching main panel layout) */} + + + + {/* Row 1: Scale + Color + Colorbar */} + + Scale: + + Color: + + Colorbar: + { if (!lockDisplay) setFftShowColorbar(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + + {/* Row 2: Auto + zoom indicator */} + + Auto: + { if (!lockDisplay) setFftAuto(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + {fftCropDims && ( + <> + Win: + { if (!lockDisplay) setFftWindow(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + + )} + {fftZoom !== DEFAULT_FFT_ZOOM && ( + {fftZoom.toFixed(1)}x + )} + + + {/* Right: FFT Histogram */} + {!hideHistogram && ( + + {fftHistogramData && ( + { if (!lockHistogram) { setFftVminPct(min); setFftVmaxPct(max); } }} width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} dataMin={fftDataRange.min} dataMax={fftDataRange.max} /> + )} + + )} + + + + )} + + + ); +} + +export const render = createRender(Show2D); diff --git a/widget/js/show2d/show2d.css b/widget/js/show2d/show2d.css new file mode 100644 index 00000000..0e285789 --- /dev/null +++ b/widget/js/show2d/show2d.css @@ -0,0 +1,9 @@ +/* show2d.css - Minimal CSS for Show2D */ + +.show2d-root { + font-family: -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, sans-serif; +} + +.show2d-root canvas { + display: block; +} diff --git a/widget/js/show4dstem/index.tsx b/widget/js/show4dstem/index.tsx new file mode 100644 index 00000000..8ece614d --- /dev/null +++ b/widget/js/show4dstem/index.tsx @@ -0,0 +1,4259 @@ +/// +import * as React from "react"; +import { createRender, useModelState, useModel } from "@anywidget/react"; +import Box from "@mui/material/Box"; +import Typography from "@mui/material/Typography"; +import Stack from "@mui/material/Stack"; +import Select from "@mui/material/Select"; +import MenuItem from "@mui/material/MenuItem"; +import Menu from "@mui/material/Menu"; +import Slider from "@mui/material/Slider"; +import Button from "@mui/material/Button"; +import Switch from "@mui/material/Switch"; +import Tooltip from "@mui/material/Tooltip"; +import IconButton from "@mui/material/IconButton"; +import PlayArrowIcon from "@mui/icons-material/PlayArrow"; +import PauseIcon from "@mui/icons-material/Pause"; +import StopIcon from "@mui/icons-material/Stop"; +import FastRewindIcon from "@mui/icons-material/FastRewind"; +import FastForwardIcon from "@mui/icons-material/FastForward"; +import JSZip from "jszip"; +import "./styles.css"; +import { useTheme } from "../theme"; +import { COLORMAPS, applyColormap, renderToOffscreen } from "../colormaps"; +import { WebGPUFFT, getWebGPUFFT, fft2d, fftshift, autoEnhanceFFT, nextPow2, applyHannWindow2D } from "../webgpu-fft"; +import { drawScaleBarHiDPI, drawColorbar, roundToNiceValue, exportFigure, canvasToPDF } from "../scalebar"; +import { findDataRange, sliderRange, computeStats, applyLogScale } from "../stats"; +import { downloadBlob, formatNumber, downloadDataView } from "../format"; +import { computeHistogramFromBytes } from "../histogram"; +import { ControlCustomizer } from "../control-customizer"; +import { computeToolVisibility } from "../tool-parity"; + +const MIN_ZOOM = 0.5; +const MAX_ZOOM = 10; + +// ============================================================================ +// UI Styles - component styling helpers +// ============================================================================ +const typography = { + label: { fontSize: 11 }, + labelSmall: { fontSize: 10 }, + value: { fontSize: 10, fontFamily: "monospace" }, + title: { fontWeight: "bold" as const }, +}; + +const controlPanel = { + select: { minWidth: 90, fontSize: 11, "& .MuiSelect-select": { py: 0.5 } }, +}; + +const container = { + root: { p: 2, bgcolor: "transparent", color: "inherit", fontFamily: "monospace", overflow: "visible" }, + imageBox: { bgcolor: "#000", border: "1px solid #444", overflow: "hidden", position: "relative" as const }, +}; + +const upwardMenuProps = { + anchorOrigin: { vertical: "top" as const, horizontal: "left" as const }, + transformOrigin: { vertical: "bottom" as const, horizontal: "left" as const }, + sx: { zIndex: 9999 }, +}; + +const switchStyles = { + small: { '& .MuiSwitch-thumb': { width: 12, height: 12 }, '& .MuiSwitch-switchBase': { padding: '4px' } }, + medium: { '& .MuiSwitch-thumb': { width: 14, height: 14 }, '& .MuiSwitch-switchBase': { padding: '4px' } }, +}; + +const sliderStyles = { + small: { + "& .MuiSlider-thumb": { width: 12, height: 12 }, + "& .MuiSlider-rail": { height: 3 }, + "& .MuiSlider-track": { height: 3 }, + }, +}; + +// ============================================================================ +// Layout Constants - consistent spacing throughout +// ============================================================================ +const SPACING = { + XS: 4, // Extra small gap + SM: 8, // Small gap (default between elements) + MD: 12, // Medium gap (between control groups) + LG: 16, // Large gap (between major sections) +}; + +const CANVAS_SIZE = 450; // Both DP and VI canvases + +// Theme-aware ROI colors for DP detector overlay +interface RoiColors { + stroke: string; + strokeDragging: string; + fill: string; + fillDragging: string; + handleFill: string; + innerStroke: string; + innerStrokeDragging: string; + innerHandleFill: string; + textColor: string; +} +const DARK_ROI_COLORS: RoiColors = { + stroke: "rgba(0, 255, 0, 0.9)", + strokeDragging: "rgba(255, 255, 0, 0.9)", + fill: "rgba(0, 255, 0, 0.12)", + fillDragging: "rgba(255, 255, 0, 0.12)", + handleFill: "rgba(0, 255, 0, 0.8)", + innerStroke: "rgba(0, 220, 255, 0.9)", + innerStrokeDragging: "rgba(255, 200, 0, 0.9)", + innerHandleFill: "rgba(0, 220, 255, 0.8)", + textColor: "#0f0", +}; +const LIGHT_ROI_COLORS: RoiColors = { + stroke: "rgba(0, 140, 0, 0.9)", + strokeDragging: "rgba(200, 160, 0, 0.9)", + fill: "rgba(0, 140, 0, 0.15)", + fillDragging: "rgba(200, 160, 0, 0.15)", + handleFill: "rgba(0, 140, 0, 0.85)", + innerStroke: "rgba(0, 160, 200, 0.9)", + innerStrokeDragging: "rgba(200, 160, 0, 0.9)", + innerHandleFill: "rgba(0, 160, 200, 0.85)", + textColor: "#0a0", +}; + +// Interaction constants +const RESIZE_HIT_AREA_PX = 10; +const CIRCLE_HANDLE_ANGLE = 0.707; // cos(45°) +// Compact button style for Reset/Export +const compactButton = { + fontSize: 10, + py: 0.25, + px: 1, + minWidth: 0, + "&.Mui-disabled": { + color: "#666", + borderColor: "#444", + }, +}; + +// Control row style - bordered container for each row +const controlRow = { + display: "flex", + alignItems: "center", + gap: `${SPACING.SM}px`, + px: 1, + py: 0.5, + width: "fit-content", +}; + +/** Format stat value for display (compact scientific notation for small values) */ +function formatStat(value: number): string { + if (value === 0) return "0"; + const abs = Math.abs(value); + if (abs < 0.001 || abs >= 10000) { + return value.toExponential(2); + } + if (abs < 0.01) return value.toFixed(4); + if (abs < 1) return value.toFixed(3); + return value.toFixed(2); +} + + +// ============================================================================ +// FFT peak finder (snap to Bragg spot with sub-pixel centroid refinement) +// ============================================================================ +function findFFTPeak(mag: Float32Array, width: number, height: number, col: number, row: number, radius: number): { row: number; col: number } { + const c0 = Math.max(0, Math.floor(col) - radius); + const r0 = Math.max(0, Math.floor(row) - radius); + const c1 = Math.min(width - 1, Math.floor(col) + radius); + const r1 = Math.min(height - 1, Math.floor(row) + radius); + let bestCol = Math.round(col), bestRow = Math.round(row), bestVal = -Infinity; + for (let ir = r0; ir <= r1; ir++) { + for (let ic = c0; ic <= c1; ic++) { + const val = mag[ir * width + ic]; + if (val > bestVal) { bestVal = val; bestCol = ic; bestRow = ir; } + } + } + const wc0 = Math.max(0, bestCol - 1), wc1 = Math.min(width - 1, bestCol + 1); + const wr0 = Math.max(0, bestRow - 1), wr1 = Math.min(height - 1, bestRow + 1); + let sumW = 0, sumWC = 0, sumWR = 0; + for (let ir = wr0; ir <= wr1; ir++) { + for (let ic = wc0; ic <= wc1; ic++) { + const w = mag[ir * width + ic]; + sumW += w; sumWC += w * ic; sumWR += w * ir; + } + } + if (sumW > 0) return { row: sumWR / sumW, col: sumWC / sumW }; + return { row: bestRow, col: bestCol }; +} +const FFT_SNAP_RADIUS = 5; + +/** + * Draw VI crosshair on high-DPI canvas (crisp regardless of image resolution) + * Note: Does NOT clear canvas - should be called after drawScaleBarHiDPI + */ +function drawViPositionMarker( + canvas: HTMLCanvasElement, + dpr: number, + posRow: number, // Position in image coordinates + posCol: number, + zoom: number, + panX: number, + panY: number, + imageWidth: number, + imageHeight: number, + isDragging: boolean +) { + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + ctx.save(); + ctx.scale(dpr, dpr); + + const cssWidth = canvas.width / dpr; + const cssHeight = canvas.height / dpr; + const scaleX = cssWidth / imageWidth; + const scaleY = cssHeight / imageHeight; + + // Convert image coordinates to CSS pixel coordinates + const screenX = posCol * zoom * scaleX + panX * scaleX; + const screenY = posRow * zoom * scaleY + panY * scaleY; + + // Simple crosshair (no circle) + const crosshairSize = 12; + const lineWidth = 1.5; + + ctx.shadowColor = "rgba(0, 0, 0, 0.5)"; + ctx.shadowBlur = 2; + ctx.shadowOffsetX = 1; + ctx.shadowOffsetY = 1; + + ctx.strokeStyle = isDragging ? "rgba(255, 255, 0, 0.9)" : "rgba(255, 100, 100, 0.9)"; + ctx.lineWidth = lineWidth; + + // Draw crosshair lines only + ctx.beginPath(); + ctx.moveTo(screenX - crosshairSize, screenY); + ctx.lineTo(screenX + crosshairSize, screenY); + ctx.moveTo(screenX, screenY - crosshairSize); + ctx.lineTo(screenX, screenY + crosshairSize); + ctx.stroke(); + + ctx.restore(); +} + +/** + * Draw VI ROI overlay on high-DPI canvas for real-space region selection + * Note: Does NOT clear canvas - should be called after drawViPositionMarker + */ +function drawViRoiOverlayHiDPI( + canvas: HTMLCanvasElement, + dpr: number, + roiMode: string, + centerRow: number, + centerCol: number, + radius: number, + roiWidth: number, + roiHeight: number, + zoom: number, + panX: number, + panY: number, + imageWidth: number, + imageHeight: number, + isDragging: boolean, + isDraggingResize: boolean, + isHoveringResize: boolean +) { + if (roiMode === "off") return; + + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + ctx.save(); + ctx.scale(dpr, dpr); + + const cssWidth = canvas.width / dpr; + const cssHeight = canvas.height / dpr; + const scaleX = cssWidth / imageWidth; + const scaleY = cssHeight / imageHeight; + + // Convert image coordinates to screen coordinates (row→screenY, col→screenX) + const screenX = centerCol * zoom * scaleX + panX * scaleX; + const screenY = centerRow * zoom * scaleY + panY * scaleY; + + const lineWidth = 2.5; + const crosshairSize = 10; + const handleRadius = 6; + + ctx.shadowColor = "rgba(0, 0, 0, 0.4)"; + ctx.shadowBlur = 2; + ctx.shadowOffsetX = 1; + ctx.shadowOffsetY = 1; + + // Helper to draw resize handle (purple color for VI ROI to differentiate from DP) + const drawResizeHandle = (handleX: number, handleY: number) => { + let handleFill: string; + let handleStroke: string; + + if (isDraggingResize) { + handleFill = "rgba(180, 100, 255, 1)"; + handleStroke = "rgba(255, 255, 255, 1)"; + } else if (isHoveringResize) { + handleFill = "rgba(220, 150, 255, 1)"; + handleStroke = "rgba(255, 255, 255, 1)"; + } else { + handleFill = "rgba(160, 80, 255, 0.8)"; + handleStroke = "rgba(255, 255, 255, 0.8)"; + } + ctx.beginPath(); + ctx.arc(handleX, handleY, handleRadius, 0, 2 * Math.PI); + ctx.fillStyle = handleFill; + ctx.fill(); + ctx.strokeStyle = handleStroke; + ctx.lineWidth = 1.5; + ctx.stroke(); + }; + + // Helper to draw center crosshair (purple/magenta for VI ROI) + const drawCenterCrosshair = () => { + ctx.strokeStyle = isDragging ? "rgba(255, 200, 0, 0.9)" : "rgba(180, 80, 255, 0.9)"; + ctx.lineWidth = lineWidth; + ctx.beginPath(); + ctx.moveTo(screenX - crosshairSize, screenY); + ctx.lineTo(screenX + crosshairSize, screenY); + ctx.moveTo(screenX, screenY - crosshairSize); + ctx.lineTo(screenX, screenY + crosshairSize); + ctx.stroke(); + }; + + // Purple/magenta color for VI ROI to differentiate from green DP detector + const strokeColor = isDragging ? "rgba(255, 200, 0, 0.9)" : "rgba(180, 80, 255, 0.9)"; + const fillColor = isDragging ? "rgba(255, 200, 0, 0.15)" : "rgba(180, 80, 255, 0.15)"; + + if (roiMode === "circle" && radius > 0) { + const screenRadiusX = radius * zoom * scaleX; + const screenRadiusY = radius * zoom * scaleY; + + ctx.strokeStyle = strokeColor; + ctx.lineWidth = lineWidth; + ctx.beginPath(); + ctx.ellipse(screenX, screenY, screenRadiusX, screenRadiusY, 0, 0, 2 * Math.PI); + ctx.stroke(); + + ctx.fillStyle = fillColor; + ctx.fill(); + + drawCenterCrosshair(); + + // Resize handle at 45° diagonal + const handleOffsetX = screenRadiusX * CIRCLE_HANDLE_ANGLE; + const handleOffsetY = screenRadiusY * CIRCLE_HANDLE_ANGLE; + drawResizeHandle(screenX + handleOffsetX, screenY + handleOffsetY); + + } else if (roiMode === "square" && radius > 0) { + // Square uses radius as half-size + const screenHalfW = radius * zoom * scaleX; + const screenHalfH = radius * zoom * scaleY; + const left = screenX - screenHalfW; + const top = screenY - screenHalfH; + + ctx.strokeStyle = strokeColor; + ctx.lineWidth = lineWidth; + ctx.beginPath(); + ctx.rect(left, top, screenHalfW * 2, screenHalfH * 2); + ctx.stroke(); + + ctx.fillStyle = fillColor; + ctx.fill(); + + drawCenterCrosshair(); + drawResizeHandle(screenX + screenHalfW, screenY + screenHalfH); + + } else if (roiMode === "rect" && roiWidth > 0 && roiHeight > 0) { + const screenHalfW = (roiWidth / 2) * zoom * scaleX; + const screenHalfH = (roiHeight / 2) * zoom * scaleY; + const left = screenX - screenHalfW; + const top = screenY - screenHalfH; + + ctx.strokeStyle = strokeColor; + ctx.lineWidth = lineWidth; + ctx.beginPath(); + ctx.rect(left, top, screenHalfW * 2, screenHalfH * 2); + ctx.stroke(); + + ctx.fillStyle = fillColor; + ctx.fill(); + + drawCenterCrosshair(); + drawResizeHandle(screenX + screenHalfW, screenY + screenHalfH); + } + + ctx.restore(); +} + +/** + * Draw DP crosshair on high-DPI canvas (crisp regardless of detector resolution) + * Note: Does NOT clear canvas - should be called after drawScaleBarHiDPI + */ +function drawDpCrosshairHiDPI( + canvas: HTMLCanvasElement, + dpr: number, + kCol: number, // Column position in detector coordinates + kRow: number, // Row position in detector coordinates + zoom: number, + panX: number, + panY: number, + detWidth: number, + detHeight: number, + isDragging: boolean, + roiColors: RoiColors = DARK_ROI_COLORS +) { + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + ctx.save(); + ctx.scale(dpr, dpr); + + const cssWidth = canvas.width / dpr; + const cssHeight = canvas.height / dpr; + // Use separate X/Y scale factors (canvas stretches to fill container) + const scaleX = cssWidth / detWidth; + const scaleY = cssHeight / detHeight; + + // Convert detector coordinates to CSS pixel coordinates + const screenX = kCol * zoom * scaleX + panX * scaleX; + const screenY = kRow * zoom * scaleY + panY * scaleY; + + // Fixed UI sizes in CSS pixels (consistent with VI crosshair) + const crosshairSize = 18; + const lineWidth = 3; + const dotRadius = 6; + + ctx.shadowColor = "rgba(0, 0, 0, 0.5)"; + ctx.shadowBlur = 2; + ctx.shadowOffsetX = 1; + ctx.shadowOffsetY = 1; + + ctx.strokeStyle = isDragging ? roiColors.strokeDragging : roiColors.stroke; + ctx.lineWidth = lineWidth; + + // Draw crosshair + ctx.beginPath(); + ctx.moveTo(screenX - crosshairSize, screenY); + ctx.lineTo(screenX + crosshairSize, screenY); + ctx.moveTo(screenX, screenY - crosshairSize); + ctx.lineTo(screenX, screenY + crosshairSize); + ctx.stroke(); + + // Draw center dot + ctx.beginPath(); + ctx.arc(screenX, screenY, dotRadius, 0, 2 * Math.PI); + ctx.stroke(); + + ctx.restore(); +} + +/** + * Draw ROI overlay (circle, square, rect, annular) on high-DPI canvas + * Note: Does NOT clear canvas - should be called after drawScaleBarHiDPI + */ +function drawRoiOverlayHiDPI( + canvas: HTMLCanvasElement, + dpr: number, + roiMode: string, + centerCol: number, + centerRow: number, + radius: number, + radiusInner: number, + roiWidth: number, + roiHeight: number, + zoom: number, + panX: number, + panY: number, + detWidth: number, + detHeight: number, + isDragging: boolean, + isDraggingResize: boolean, + isDraggingResizeInner: boolean, + isHoveringResize: boolean, + isHoveringResizeInner: boolean, + roiColors: RoiColors = DARK_ROI_COLORS +) { + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + ctx.save(); + ctx.scale(dpr, dpr); + + const cssWidth = canvas.width / dpr; + const cssHeight = canvas.height / dpr; + // Use separate X/Y scale factors (canvas stretches to fill container) + const scaleX = cssWidth / detWidth; + const scaleY = cssHeight / detHeight; + + // Convert detector coordinates to CSS pixel coordinates + const screenX = centerCol * zoom * scaleX + panX * scaleX; + const screenY = centerRow * zoom * scaleY + panY * scaleY; + + // Fixed UI sizes in CSS pixels + const lineWidth = 2.5; + const crosshairSizeSmall = 10; + const handleRadius = 6; + + ctx.shadowColor = "rgba(0, 0, 0, 0.4)"; + ctx.shadowBlur = 2; + ctx.shadowOffsetX = 1; + ctx.shadowOffsetY = 1; + + // Helper to draw resize handle + const drawResizeHandle = (handleX: number, handleY: number, isInner: boolean = false) => { + let handleFill: string; + let handleStroke: string; + const dragging = isInner ? isDraggingResizeInner : isDraggingResize; + const hovering = isInner ? isHoveringResizeInner : isHoveringResize; + + if (dragging) { + handleFill = "rgba(0, 200, 255, 1)"; + handleStroke = "rgba(255, 255, 255, 1)"; + } else if (hovering) { + handleFill = "rgba(255, 100, 100, 1)"; + handleStroke = "rgba(255, 255, 255, 1)"; + } else { + handleFill = isInner ? roiColors.innerHandleFill : roiColors.handleFill; + handleStroke = "rgba(255, 255, 255, 0.8)"; + } + ctx.beginPath(); + ctx.arc(handleX, handleY, handleRadius, 0, 2 * Math.PI); + ctx.fillStyle = handleFill; + ctx.fill(); + ctx.strokeStyle = handleStroke; + ctx.lineWidth = 1.5; + ctx.stroke(); + }; + + // Helper to draw center crosshair + const drawCenterCrosshair = () => { + ctx.strokeStyle = isDragging ? roiColors.strokeDragging : roiColors.stroke; + ctx.lineWidth = lineWidth; + ctx.beginPath(); + ctx.moveTo(screenX - crosshairSizeSmall, screenY); + ctx.lineTo(screenX + crosshairSizeSmall, screenY); + ctx.moveTo(screenX, screenY - crosshairSizeSmall); + ctx.lineTo(screenX, screenY + crosshairSizeSmall); + ctx.stroke(); + }; + + if (roiMode === "circle" && radius > 0) { + // Use separate X/Y radii for ellipse (handles non-square detectors) + const screenRadiusX = radius * zoom * scaleX; + const screenRadiusY = radius * zoom * scaleY; + + // Draw ellipse (becomes circle if scaleX === scaleY) + ctx.strokeStyle = isDragging ? roiColors.strokeDragging : roiColors.stroke; + ctx.lineWidth = lineWidth; + ctx.beginPath(); + ctx.ellipse(screenX, screenY, screenRadiusX, screenRadiusY, 0, 0, 2 * Math.PI); + ctx.stroke(); + + // Semi-transparent fill + ctx.fillStyle = isDragging ? roiColors.fillDragging : roiColors.fill; + ctx.fill(); + + drawCenterCrosshair(); + + // Resize handle at 45° diagonal + const handleOffsetX = screenRadiusX * CIRCLE_HANDLE_ANGLE; + const handleOffsetY = screenRadiusY * CIRCLE_HANDLE_ANGLE; + drawResizeHandle(screenX + handleOffsetX, screenY + handleOffsetY); + + } else if (roiMode === "square" && radius > 0) { + // Square in detector space uses same half-size in both dimensions + const screenHalfW = radius * zoom * scaleX; + const screenHalfH = radius * zoom * scaleY; + const left = screenX - screenHalfW; + const top = screenY - screenHalfH; + + ctx.strokeStyle = isDragging ? roiColors.strokeDragging : roiColors.stroke; + ctx.lineWidth = lineWidth; + ctx.beginPath(); + ctx.rect(left, top, screenHalfW * 2, screenHalfH * 2); + ctx.stroke(); + + ctx.fillStyle = isDragging ? roiColors.fillDragging : roiColors.fill; + ctx.fill(); + + drawCenterCrosshair(); + drawResizeHandle(screenX + screenHalfW, screenY + screenHalfH); + + } else if (roiMode === "rect" && roiWidth > 0 && roiHeight > 0) { + const screenHalfW = (roiWidth / 2) * zoom * scaleX; + const screenHalfH = (roiHeight / 2) * zoom * scaleY; + const left = screenX - screenHalfW; + const top = screenY - screenHalfH; + + ctx.strokeStyle = isDragging ? roiColors.strokeDragging : roiColors.stroke; + ctx.lineWidth = lineWidth; + ctx.beginPath(); + ctx.rect(left, top, screenHalfW * 2, screenHalfH * 2); + ctx.stroke(); + + ctx.fillStyle = isDragging ? roiColors.fillDragging : roiColors.fill; + ctx.fill(); + + drawCenterCrosshair(); + drawResizeHandle(screenX + screenHalfW, screenY + screenHalfH); + + } else if (roiMode === "annular" && radius > 0) { + // Use separate X/Y radii for ellipses + const screenRadiusOuterX = radius * zoom * scaleX; + const screenRadiusOuterY = radius * zoom * scaleY; + const screenRadiusInnerX = (radiusInner || 0) * zoom * scaleX; + const screenRadiusInnerY = (radiusInner || 0) * zoom * scaleY; + + // Outer ellipse + ctx.strokeStyle = isDragging ? roiColors.strokeDragging : roiColors.stroke; + ctx.lineWidth = lineWidth; + ctx.beginPath(); + ctx.ellipse(screenX, screenY, screenRadiusOuterX, screenRadiusOuterY, 0, 0, 2 * Math.PI); + ctx.stroke(); + + // Inner ellipse + ctx.strokeStyle = isDragging ? roiColors.innerStrokeDragging : roiColors.innerStroke; + ctx.beginPath(); + ctx.ellipse(screenX, screenY, screenRadiusInnerX, screenRadiusInnerY, 0, 0, 2 * Math.PI); + ctx.stroke(); + + // Fill annular region + ctx.fillStyle = isDragging ? roiColors.fillDragging : roiColors.fill; + ctx.beginPath(); + ctx.ellipse(screenX, screenY, screenRadiusOuterX, screenRadiusOuterY, 0, 0, 2 * Math.PI); + ctx.ellipse(screenX, screenY, screenRadiusInnerX, screenRadiusInnerY, 0, 0, 2 * Math.PI, true); + ctx.fill(); + + drawCenterCrosshair(); + + // Outer handle at 45° diagonal + const handleOffsetOuterX = screenRadiusOuterX * CIRCLE_HANDLE_ANGLE; + const handleOffsetOuterY = screenRadiusOuterY * CIRCLE_HANDLE_ANGLE; + drawResizeHandle(screenX + handleOffsetOuterX, screenY + handleOffsetOuterY); + + // Inner handle at 45° diagonal + const handleOffsetInnerX = screenRadiusInnerX * CIRCLE_HANDLE_ANGLE; + const handleOffsetInnerY = screenRadiusInnerY * CIRCLE_HANDLE_ANGLE; + drawResizeHandle(screenX + handleOffsetInnerX, screenY + handleOffsetInnerY, true); + } + + ctx.restore(); +} + +// ============================================================================ +// Histogram Component +// ============================================================================ + +interface HistogramProps { + data: Float32Array | null; + vminPct: number; + vmaxPct: number; + onRangeChange: (min: number, max: number) => void; + width?: number; + height?: number; + theme?: "light" | "dark"; + dataMin?: number; + dataMax?: number; +} + +/** + * Info tooltip component - small ⓘ icon with hover tooltip + */ +function InfoTooltip({ text, theme = "dark" }: { text: React.ReactNode; theme?: "light" | "dark" }) { + const isDark = theme === "dark"; + const content = typeof text === "string" + ? {text} + : text; + return ( + + + ⓘ + + + ); +} + +function KeyboardShortcuts({ items }: { items: [string, string][] }) { + return ( + + + {items.map(([key, desc], i) => ( + {key}{desc} + ))} + + + ); +} + +/** + * Histogram component with integrated vmin/vmax slider and statistics. + * Shows data distribution with adjustable clipping. + */ +function Histogram({ + data, + vminPct, + vmaxPct, + onRangeChange, + width = 120, + height = 40, + theme = "dark", + dataMin = 0, + dataMax = 1, +}: HistogramProps) { + const canvasRef = React.useRef(null); + const bins = React.useMemo(() => computeHistogramFromBytes(data), [data]); + + // Theme-aware colors + const colors = theme === "dark" ? { + bg: "#1a1a1a", + barActive: "#888", + barInactive: "#444", + border: "#333", + } : { + bg: "#f0f0f0", + barActive: "#666", + barInactive: "#bbb", + border: "#ccc", + }; + + // Draw histogram (vertical gray bars) + React.useEffect(() => { + const canvas = canvasRef.current; + if (!canvas) return; + + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + const dpr = window.devicePixelRatio || 1; + canvas.width = width * dpr; + canvas.height = height * dpr; + ctx.scale(dpr, dpr); + + // Clear with theme background + ctx.fillStyle = colors.bg; + ctx.fillRect(0, 0, width, height); + + // Reduce to fewer bins for cleaner display + const displayBins = 64; + const binRatio = Math.floor(bins.length / displayBins); + const reducedBins: number[] = []; + for (let i = 0; i < displayBins; i++) { + let sum = 0; + for (let j = 0; j < binRatio; j++) { + sum += bins[i * binRatio + j] || 0; + } + reducedBins.push(sum / binRatio); + } + + // Normalize + const maxVal = Math.max(...reducedBins, 0.001); + const barWidth = width / displayBins; + + // Calculate which bins are in the clipped range + const vminBin = Math.floor((vminPct / 100) * displayBins); + const vmaxBin = Math.floor((vmaxPct / 100) * displayBins); + + // Draw histogram bars + for (let i = 0; i < displayBins; i++) { + const barHeight = (reducedBins[i] / maxVal) * (height - 2); + const x = i * barWidth; + + // Bars inside range are highlighted, outside are dimmed + const inRange = i >= vminBin && i <= vmaxBin; + ctx.fillStyle = inRange ? colors.barActive : colors.barInactive; + ctx.fillRect(x + 0.5, height - barHeight, Math.max(1, barWidth - 1), barHeight); + } + + }, [bins, vminPct, vmaxPct, width, height, colors]); + + return ( + + + { + const [newMin, newMax] = v as number[]; + onRangeChange(Math.min(newMin, newMax - 1), Math.max(newMax, newMin + 1)); + }} + min={0} + max={100} + size="small" + valueLabelDisplay="auto" + valueLabelFormat={(pct) => { + const val = dataMin + (pct / 100) * (dataMax - dataMin); + return val >= 1000 ? val.toExponential(1) : val.toFixed(1); + }} + sx={{ + width, + py: 0, + "& .MuiSlider-thumb": { width: 8, height: 8 }, + "& .MuiSlider-rail": { height: 2 }, + "& .MuiSlider-track": { height: 2 }, + "& .MuiSlider-valueLabel": { fontSize: 10, padding: "2px 4px" }, + }} + /> + {(() => { const v = dataMin + (vminPct / 100) * (dataMax - dataMin); return v >= 1000 ? v.toExponential(1) : v.toFixed(1); })()}{(() => { const v = dataMin + (vmaxPct / 100) * (dataMax - dataMin); return v >= 1000 ? v.toExponential(1) : v.toFixed(1); })()} + + ); +} + +// ============================================================================ +// Line Profile Sampling +// ============================================================================ + +function sampleSingleLine(data: Float32Array, w: number, h: number, row0: number, col0: number, row1: number, col1: number): Float32Array { + const dc = col1 - col0; + const dr = row1 - row0; + const len = Math.sqrt(dc * dc + dr * dr); + const n = Math.max(2, Math.ceil(len)); + const out = new Float32Array(n); + for (let i = 0; i < n; i++) { + const t = i / (n - 1); + const c = col0 + t * dc; + const r = row0 + t * dr; + const ci = Math.floor(c), ri = Math.floor(r); + const cf = c - ci, rf = r - ri; + const c0c = Math.max(0, Math.min(w - 1, ci)); + const c1c = Math.max(0, Math.min(w - 1, ci + 1)); + const r0c = Math.max(0, Math.min(h - 1, ri)); + const r1c = Math.max(0, Math.min(h - 1, ri + 1)); + out[i] = data[r0c * w + c0c] * (1 - cf) * (1 - rf) + + data[r0c * w + c1c] * cf * (1 - rf) + + data[r1c * w + c0c] * (1 - cf) * rf + + data[r1c * w + c1c] * cf * rf; + } + return out; +} + +function sampleLineProfile(data: Float32Array, w: number, h: number, row0: number, col0: number, row1: number, col1: number, profileWidth: number = 1): Float32Array { + if (profileWidth <= 1) return sampleSingleLine(data, w, h, row0, col0, row1, col1); + const dc = col1 - col0; + const dr = row1 - row0; + const len = Math.sqrt(dc * dc + dr * dr); + if (len < 1e-8) return sampleSingleLine(data, w, h, row0, col0, row1, col1); + const perpR = -dc / len; + const perpC = dr / len; + const half = (profileWidth - 1) / 2; + let accumulated: Float32Array | null = null; + for (let k = 0; k < profileWidth; k++) { + const off = -half + k; + const vals = sampleSingleLine(data, w, h, row0 + off * perpR, col0 + off * perpC, row1 + off * perpR, col1 + off * perpC); + if (!accumulated) { + accumulated = vals; + } else { + for (let i = 0; i < vals.length; i++) accumulated[i] += vals[i]; + } + } + if (accumulated) for (let i = 0; i < accumulated.length; i++) accumulated[i] /= profileWidth; + return accumulated || new Float32Array(0); +} + +function pointToSegmentDistance(col: number, row: number, col0: number, row0: number, col1: number, row1: number): number { + const dc = col1 - col0; + const dr = row1 - row0; + const lenSq = dc * dc + dr * dr; + if (lenSq <= 1e-12) return Math.sqrt((col - col0) ** 2 + (row - row0) ** 2); + const tRaw = ((col - col0) * dc + (row - row0) * dr) / lenSq; + const t = Math.max(0, Math.min(1, tRaw)); + const projCol = col0 + t * dc; + const projRow = row0 + t * dr; + return Math.sqrt((col - projCol) ** 2 + (row - projRow) ** 2); +} + +// ============================================================================ +// Crop single-mode ROI region from raw float32 data for ROI-scoped FFT +// ============================================================================ +function cropSingleROI( + data: Float32Array, imgW: number, imgH: number, + mode: string, centerRow: number, centerCol: number, + radius: number, roiW: number, roiH: number, +): { cropped: Float32Array; cropW: number; cropH: number } | null { + if (mode === "off") return null; + let x0: number, y0: number, x1: number, y1: number; + + if (mode === "rect") { + const hw = roiW / 2, hh = roiH / 2; + x0 = Math.max(0, Math.floor(centerCol - hw)); + y0 = Math.max(0, Math.floor(centerRow - hh)); + x1 = Math.min(imgW, Math.ceil(centerCol + hw)); + y1 = Math.min(imgH, Math.ceil(centerRow + hh)); + } else { + x0 = Math.max(0, Math.floor(centerCol - radius)); + y0 = Math.max(0, Math.floor(centerRow - radius)); + x1 = Math.min(imgW, Math.ceil(centerCol + radius)); + y1 = Math.min(imgH, Math.ceil(centerRow + radius)); + } + + const cropW = x1 - x0, cropH = y1 - y0; + if (cropW < 2 || cropH < 2) return null; + + const cropped = new Float32Array(cropW * cropH); + if (mode === "circle") { + const rSq = radius * radius; + for (let dy = 0; dy < cropH; dy++) { + for (let dx = 0; dx < cropW; dx++) { + const ix = x0 + dx, iy = y0 + dy; + const distSq = (ix - centerCol) * (ix - centerCol) + (iy - centerRow) * (iy - centerRow); + cropped[dy * cropW + dx] = distSq <= rSq ? data[iy * imgW + ix] : 0; + } + } + } else { + for (let dy = 0; dy < cropH; dy++) { + const srcOff = (y0 + dy) * imgW + x0; + cropped.set(data.subarray(srcOff, srcOff + cropW), dy * cropW); + } + } + return { cropped, cropW, cropH }; +} + +// ============================================================================ +// Main Component +// ============================================================================ +function Show4DSTEM() { + // Direct model access for batched updates + const model = useModel(); + + // ───────────────────────────────────────────────────────────────────────── + // Model State (synced with Python) + // ───────────────────────────────────────────────────────────────────────── + const [shapeRows] = useModelState("shape_rows"); + const [shapeCols] = useModelState("shape_cols"); + const [detRows] = useModelState("det_rows"); + const [detCols] = useModelState("det_cols"); + + const [posRow, setPosRow] = useModelState("pos_row"); + const [posCol, setPosCol] = useModelState("pos_col"); + const [roiCenterCol, setRoiCenterCol] = useModelState("roi_center_col"); + const [roiCenterRow, setRoiCenterRow] = useModelState("roi_center_row"); + const [pixelSize] = useModelState("pixel_size"); + const [kPixelSize] = useModelState("k_pixel_size"); + const [kCalibrated] = useModelState("k_calibrated"); + const [widgetVersion] = useModelState("widget_version"); + const [title] = useModelState("title"); + + const [frameBytes] = useModelState("frame_bytes"); + const [virtualImageBytes] = useModelState("virtual_image_bytes"); + + // ROI state + const [roiRadius, setRoiRadius] = useModelState("roi_radius"); + const [roiRadiusInner, setRoiRadiusInner] = useModelState("roi_radius_inner"); + const [roiMode, setRoiMode] = useModelState("roi_mode"); + const [roiWidth, setRoiWidth] = useModelState("roi_width"); + const [roiHeight, setRoiHeight] = useModelState("roi_height"); + + // Global min/max for DP normalization (from Python) + const [dpGlobalMin] = useModelState("dp_global_min"); + const [dpGlobalMax] = useModelState("dp_global_max"); + + // VI min/max for normalization (from Python) + const [viDataMin] = useModelState("vi_data_min"); + const [viDataMax] = useModelState("vi_data_max"); + + // Detector calibration (for presets) + const [bfRadius] = useModelState("bf_radius"); + const [centerCol] = useModelState("center_col"); + const [centerRow] = useModelState("center_row"); + + // Path animation state + const [pathPlaying, setPathPlaying] = useModelState("path_playing"); + const [pathIndex, setPathIndex] = useModelState("path_index"); + const [pathLength] = useModelState("path_length"); + const [pathIntervalMs] = useModelState("path_interval_ms"); + const [pathLoop] = useModelState("path_loop"); + + // Frame animation state (5D time/tilt series) + const [frameIdx, setFrameIdx] = useModelState("frame_idx"); + const [nFrames] = useModelState("n_frames"); + const [frameDimLabel] = useModelState("frame_dim_label"); + const [frameLabels] = useModelState("frame_labels"); + const [framePlaying, setFramePlaying] = useModelState("frame_playing"); + const [frameLoop, setFrameLoop] = useModelState("frame_loop"); + const [frameFps, setFrameFps] = useModelState("frame_fps"); + const [frameReverse, setFrameReverse] = useModelState("frame_reverse"); + const [frameBoomerang, setFrameBoomerang] = useModelState("frame_boomerang"); + + // Profile line state (synced with Python) + const [profileLine, setProfileLine] = useModelState<{row: number; col: number}[]>("profile_line"); + const [profileWidth] = useModelState("profile_width"); + + // Auto-detection trigger + // ───────────────────────────────────────────────────────────────────────── + // Local State (UI-only, not synced to Python) + // ───────────────────────────────────────────────────────────────────────── + const [localKCol, setLocalKCol] = React.useState(roiCenterCol); + const [localKRow, setLocalKRow] = React.useState(roiCenterRow); + const [localPosRow, setLocalPosRow] = React.useState(posRow); + const [localPosCol, setLocalPosCol] = React.useState(posCol); + const [isDraggingDP, setIsDraggingDP] = React.useState(false); + const [isDraggingVI, setIsDraggingVI] = React.useState(false); + const [isDraggingFFT, setIsDraggingFFT] = React.useState(false); + const [fftDragStart, setFftDragStart] = React.useState<{ x: number, y: number, panX: number, panY: number } | null>(null); + const [isDraggingResize, setIsDraggingResize] = React.useState(false); + const [isDraggingResizeInner, setIsDraggingResizeInner] = React.useState(false); // For annular inner handle + const [isHoveringResize, setIsHoveringResize] = React.useState(false); + const [isHoveringResizeInner, setIsHoveringResizeInner] = React.useState(false); + const resizeAspectRef = React.useRef(null); + // VI ROI drag/resize states (same pattern as DP) + const [isDraggingViRoi, setIsDraggingViRoi] = React.useState(false); + const [isDraggingViRoiResize, setIsDraggingViRoiResize] = React.useState(false); + const [isHoveringViRoiResize, setIsHoveringViRoiResize] = React.useState(false); + // Independent colormaps for DP and VI panels + const [showDpColorbar, setShowDpColorbar] = useModelState("dp_show_colorbar"); + const [dpColormap, setDpColormap] = useModelState("dp_colormap"); + const [viColormap, setViColormap] = useModelState("vi_colormap"); + // vmin/vmax percentile clipping (0-100) + const [dpVminPct, setDpVminPct] = useModelState("dp_vmin_pct"); + const [dpVmaxPct, setDpVmaxPct] = useModelState("dp_vmax_pct"); + const [viVminPct, setViVminPct] = useModelState("vi_vmin_pct"); + const [viVmaxPct, setViVmaxPct] = useModelState("vi_vmax_pct"); + // Absolute intensity bounds (override percentile sliders when both set) + const [traitDpVmin] = useModelState("dp_vmin"); + const [traitDpVmax] = useModelState("dp_vmax"); + const [traitViVmin] = useModelState("vi_vmin"); + const [traitViVmax] = useModelState("vi_vmax"); + // Scale mode: "linear" | "log" | "power" + const [dpScaleMode, setDpScaleMode] = useModelState<"linear" | "log" | "power">("dp_scale_mode"); + const [dpPowerExp] = useModelState("dp_power_exp"); + const [viScaleMode, setViScaleMode] = useModelState<"linear" | "log" | "power">("vi_scale_mode"); + const [viPowerExp] = useModelState("vi_power_exp"); + + // VI ROI state (real-space region selection for summed DP) - synced with Python + const [viRoiMode, setViRoiMode] = useModelState("vi_roi_mode"); + const [viRoiCenterRow, setViRoiCenterRow] = useModelState("vi_roi_center_row"); + const [viRoiCenterCol, setViRoiCenterCol] = useModelState("vi_roi_center_col"); + const [viRoiRadius, setViRoiRadius] = useModelState("vi_roi_radius"); + const [viRoiWidth, setViRoiWidth] = useModelState("vi_roi_width"); + const [viRoiHeight, setViRoiHeight] = useModelState("vi_roi_height"); + // Local VI ROI center for smooth dragging + const [localViRoiCenterRow, setLocalViRoiCenterRow] = React.useState(viRoiCenterRow || 0); + const [localViRoiCenterCol, setLocalViRoiCenterCol] = React.useState(viRoiCenterCol || 0); + const [summedDpBytes] = useModelState("summed_dp_bytes"); + const [summedDpCount] = useModelState("summed_dp_count"); + const [dpStats] = useModelState("dp_stats"); // [mean, min, max, std] + const [viStats] = useModelState("vi_stats"); // [mean, min, max, std] + const [showFft, setShowFft] = useModelState("show_fft"); + const [fftWindow, setFftWindow] = useModelState("fft_window"); + const [disabledTools, setDisabledTools] = useModelState("disabled_tools"); + const [hiddenTools, setHiddenTools] = useModelState("hidden_tools"); + const [showControls] = useModelState("show_controls"); + + const toolVisibility = React.useMemo( + () => computeToolVisibility("Show4DSTEM", disabledTools, hiddenTools), + [disabledTools, hiddenTools], + ); + + const hideDisplay = toolVisibility.isHidden("display"); + const hideHistogram = toolVisibility.isHidden("histogram"); + const hideStats = toolVisibility.isHidden("stats"); + const hidePlayback = toolVisibility.isHidden("playback"); + const hideView = toolVisibility.isHidden("view"); + const hideExport = toolVisibility.isHidden("export"); + const hideRoi = toolVisibility.isHidden("roi"); + const hideProfile = toolVisibility.isHidden("profile"); + const hideVirtual = toolVisibility.isHidden("virtual"); + const hideFrame = toolVisibility.isHidden("frame"); + const hideFft = toolVisibility.isHidden("fft") || hideVirtual; + + const lockDisplay = toolVisibility.isLocked("display"); + const lockHistogram = toolVisibility.isLocked("histogram"); + const lockStats = toolVisibility.isLocked("stats"); + const lockNavigation = toolVisibility.isLocked("navigation"); + const lockPlayback = toolVisibility.isLocked("playback"); + const lockView = toolVisibility.isLocked("view"); + const lockExport = toolVisibility.isLocked("export"); + const lockRoi = toolVisibility.isLocked("roi"); + const lockProfile = toolVisibility.isLocked("profile"); + const lockVirtual = toolVisibility.isLocked("virtual"); + const lockFrame = toolVisibility.isLocked("frame"); + const lockFft = toolVisibility.isLocked("fft") || lockVirtual; + const effectiveShowFft = showFft && !hideFft; + + // ROI FFT state (VI ROI crops virtual image for FFT) + const [fftCropDims, setFftCropDims] = React.useState<{ cropWidth: number; cropHeight: number; fftWidth: number; fftHeight: number } | null>(null); + const roiFftActive = effectiveShowFft && viRoiMode !== "off"; + + // Canvas resize state + const [canvasSize, setCanvasSize] = React.useState(CANVAS_SIZE); + const [isResizingCanvas, setIsResizingCanvas] = React.useState(false); + const [resizeCanvasStart, setResizeCanvasStart] = React.useState<{ x: number; y: number; size: number } | null>(null); + + // Export + const [, setGifExportRequested] = useModelState("_gif_export_requested"); + const [gifData] = useModelState("_gif_data"); + const [gifMetadataJson] = useModelState("_gif_metadata_json"); + const [exporting, setExporting] = React.useState(false); + const [dpExportAnchor, setDpExportAnchor] = React.useState(null); + const [viExportAnchor, setViExportAnchor] = React.useState(null); + + // Cursor readout state + const [cursorInfo, setCursorInfo] = React.useState<{ row: number; col: number; value: number; panel: string } | null>(null); + + // DP Line profile state + const [profileActive, setProfileActive] = React.useState(false); + const [profileData, setProfileData] = React.useState(null); + const [profileHeight, setProfileHeight] = React.useState(76); + const [isResizingProfile, setIsResizingProfile] = React.useState(false); + const profileResizeStart = React.useRef<{ startY: number; startHeight: number } | null>(null); + const profileCanvasRef = React.useRef(null); + const profileBaseImageRef = React.useRef(null); + const profileLayoutRef = React.useRef<{ padLeft: number; plotW: number; padTop: number; plotH: number; gMin: number; gMax: number; totalDist: number; xUnit: string } | null>(null); + const profilePoints = profileLine || []; + const rawDpDataRef = React.useRef(null); + const dpClickStartRef = React.useRef<{ x: number; y: number } | null>(null); + const [draggingDpProfileEndpoint, setDraggingDpProfileEndpoint] = React.useState<0 | 1 | null>(null); + const [isDraggingDpProfileLine, setIsDraggingDpProfileLine] = React.useState(false); + const [hoveredDpProfileEndpoint, setHoveredDpProfileEndpoint] = React.useState<0 | 1 | null>(null); + const [isHoveringDpProfileLine, setIsHoveringDpProfileLine] = React.useState(false); + const dpProfileDragStartRef = React.useRef<{ row: number; col: number; p0: { row: number; col: number }; p1: { row: number; col: number } } | null>(null); + const dpDragOffsetRef = React.useRef<{ dRow: number; dCol: number }>({ dRow: 0, dCol: 0 }); + + // VI Line profile state + const [viProfileActive, setViProfileActive] = React.useState(false); + const [viProfileData, setViProfileData] = React.useState(null); + const [viProfilePoints, setViProfilePoints] = React.useState>([]); + const [viProfileHeight, setViProfileHeight] = React.useState(76); + const [isResizingViProfile, setIsResizingViProfile] = React.useState(false); + const viProfileResizeStart = React.useRef<{ startY: number; startHeight: number } | null>(null); + const viProfileCanvasRef = React.useRef(null); + const viProfileBaseImageRef = React.useRef(null); + const viProfileLayoutRef = React.useRef<{ padLeft: number; plotW: number; padTop: number; plotH: number; gMin: number; gMax: number; totalDist: number; xUnit: string } | null>(null); + const rawViDataRef = React.useRef(null); + const viClickStartRef = React.useRef<{ x: number; y: number } | null>(null); + const [draggingViProfileEndpoint, setDraggingViProfileEndpoint] = React.useState<0 | 1 | null>(null); + const [isDraggingViProfileLine, setIsDraggingViProfileLine] = React.useState(false); + const [hoveredViProfileEndpoint, setHoveredViProfileEndpoint] = React.useState<0 | 1 | null>(null); + const [isHoveringViProfileLine, setIsHoveringViProfileLine] = React.useState(false); + const viProfileDragStartRef = React.useRef<{ row: number; col: number; p0: { row: number; col: number }; p1: { row: number; col: number } } | null>(null); + const viRoiDragOffsetRef = React.useRef<{ dRow: number; dCol: number }>({ dRow: 0, dCol: 0 }); + + // Theme detection + const { themeInfo, colors: themeColors } = useTheme(); + const roiColors = themeInfo.theme === "dark" ? DARK_ROI_COLORS : LIGHT_ROI_COLORS; + const accentGreen = themeInfo.theme === "dark" ? "#0f0" : "#1a7a1a"; + + // Themed typography — applies theme colors to module-level font sizes + const typo = React.useMemo(() => ({ + label: { ...typography.label, color: themeColors.textMuted }, + labelSmall: { ...typography.labelSmall, color: themeColors.textMuted }, + value: { ...typography.value, color: themeColors.textMuted }, + title: { ...typography.title, color: themeColors.accent }, + }), [themeColors]); + + // Compute VI canvas dimensions to respect aspect ratio of rectangular scans + const viCanvasWidth = shapeRows > shapeCols ? Math.round(canvasSize * (shapeCols / shapeRows)) : canvasSize; + const viCanvasHeight = shapeCols > shapeRows ? Math.round(canvasSize * (shapeRows / shapeCols)) : canvasSize; + + // Histogram data - use state to ensure re-renders (both are Float32Array now) + const [dpHistogramData, setDpHistogramData] = React.useState(null); + const [viHistogramData, setViHistogramData] = React.useState(null); + + // Parse DP frame bytes for histogram (float32 now) + React.useEffect(() => { + if (!frameBytes) return; + // Parse as Float32Array since Python now sends raw float32 + const rawData = new Float32Array(frameBytes.buffer, frameBytes.byteOffset, frameBytes.byteLength / 4); + // Store raw data for profile sampling + if (!rawDpDataRef.current || rawDpDataRef.current.length !== rawData.length) { + rawDpDataRef.current = new Float32Array(rawData.length); + } + rawDpDataRef.current.set(rawData); + // Apply scale transformation for histogram display + const scaledData = new Float32Array(rawData.length); + if (dpScaleMode === "log") { + for (let i = 0; i < rawData.length; i++) { + scaledData[i] = Math.log1p(Math.max(0, rawData[i])); + } + } else if (dpScaleMode === "power") { + for (let i = 0; i < rawData.length; i++) { + scaledData[i] = Math.pow(Math.max(0, rawData[i]), dpPowerExp); + } + } else { + scaledData.set(rawData); + } + setDpHistogramData(scaledData); + }, [frameBytes, dpScaleMode, dpPowerExp]); + + // GPU FFT state + const gpuFFTRef = React.useRef(null); + const [gpuReady, setGpuReady] = React.useState(false); + + // Path animation timer + React.useEffect(() => { + if (!pathPlaying || pathLength === 0) return; + + const timer = setInterval(() => { + setPathIndex((prev: number) => { + const next = prev + 1; + if (next >= pathLength) { + if (pathLoop) { + return 0; // Loop back to start + } else { + setPathPlaying(false); // Stop at end + return prev; + } + } + return next; + }); + }, pathIntervalMs); + + return () => clearInterval(timer); + }, [pathPlaying, pathLength, pathIntervalMs, pathLoop, setPathIndex, setPathPlaying]); + + // Frame animation timer (5D time/tilt series) + const frameBounceDir = React.useRef(1); + React.useEffect(() => { + frameBounceDir.current = frameReverse ? -1 : 1; + }, [frameReverse]); + + React.useEffect(() => { + if (!framePlaying || nFrames <= 1) return; + + const intervalMs = 1000 / Math.max(0.1, frameFps); + const timer = setInterval(() => { + setFrameIdx((prev: number) => { + let next: number; + if (frameBoomerang) { + next = prev + frameBounceDir.current; + if (next >= nFrames) { frameBounceDir.current = -1; next = nFrames - 2; } + if (next < 0) { frameBounceDir.current = 1; next = 1; } + next = Math.max(0, Math.min(nFrames - 1, next)); + } else { + next = prev + (frameReverse ? -1 : 1); + if (next >= nFrames) { + if (frameLoop) return 0; + setFramePlaying(false); + return prev; + } + if (next < 0) { + if (frameLoop) return nFrames - 1; + setFramePlaying(false); + return prev; + } + } + return next; + }); + }, intervalMs); + + return () => clearInterval(timer); + }, [framePlaying, nFrames, frameFps, frameLoop, frameReverse, frameBoomerang, setFrameIdx, setFramePlaying]); + + // Initialize WebGPU FFT on mount + React.useEffect(() => { + getWebGPUFFT().then(fft => { + if (fft) { + gpuFFTRef.current = fft; + setGpuReady(true); + } + }); + }, []); + + // Root element ref (theme-aware styling handled via CSS variables) + const rootRef = React.useRef(null); + + // Zoom state + const [dpZoom, setDpZoom] = React.useState(1); + const [dpPanX, setDpPanX] = React.useState(0); + const [dpPanY, setDpPanY] = React.useState(0); + const [viZoom, setViZoom] = React.useState(1); + const [viPanX, setViPanX] = React.useState(0); + const [viPanY, setViPanY] = React.useState(0); + const [fftZoom, setFftZoom] = React.useState(1); + const [fftPanX, setFftPanX] = React.useState(0); + const [fftPanY, setFftPanY] = React.useState(0); + const [fftScaleMode, setFftScaleMode] = useModelState<"linear" | "log" | "power">("fft_scale_mode"); + const [fftPowerExp] = useModelState("fft_power_exp"); + const [fftColormap, setFftColormap] = useModelState("fft_colormap"); + const [fftAuto, setFftAuto] = useModelState("fft_auto"); + const [fftVminPct, setFftVminPct] = useModelState("fft_vmin_pct"); + const [fftVmaxPct, setFftVmaxPct] = useModelState("fft_vmax_pct"); + const [fftStats, setFftStats] = React.useState(null); // [mean, min, max, std] + const [fftHistogramData, setFftHistogramData] = React.useState(null); + const [fftDataMin, setFftDataMin] = React.useState(0); + const [fftDataMax, setFftDataMax] = React.useState(1); + const [fftClickInfo, setFftClickInfo] = React.useState<{ + row: number; col: number; distPx: number; + spatialFreq: number | null; dSpacing: number | null; + } | null>(null); + const fftClickStartRef = React.useRef<{ x: number; y: number } | null>(null); + + const isTypingTarget = React.useCallback((target: EventTarget | null): boolean => { + if (!(target instanceof HTMLElement)) return false; + if (target.isContentEditable) return true; + return target.closest("input, textarea, select, [role='textbox'], [contenteditable='true']") !== null; + }, []); + + const handleRootMouseDownCapture = React.useCallback((e: React.MouseEvent) => { + const target = e.target as HTMLElement | null; + if (target?.closest("canvas")) rootRef.current?.focus(); + }, []); + + const handleKeyDown = React.useCallback((e: React.KeyboardEvent) => { + if (isTypingTarget(e.target)) return; + + const step = e.shiftKey ? 10 : 1; + let handled = false; + + switch (e.key) { + case "ArrowUp": + if (!lockNavigation) { + setPosRow(Math.max(0, posRow - step)); + handled = true; + } + break; + case "ArrowDown": + if (!lockNavigation) { + setPosRow(Math.min(shapeRows - 1, posRow + step)); + handled = true; + } + break; + case "ArrowLeft": + if (!lockNavigation) { + setPosCol(Math.max(0, posCol - step)); + handled = true; + } + break; + case "ArrowRight": + if (!lockNavigation) { + setPosCol(Math.min(shapeCols - 1, posCol + step)); + handled = true; + } + break; + case " ": // Space bar + if (!lockPlayback && pathLength > 0) { + setPathPlaying(!pathPlaying); + handled = true; + } + break; + case "r": + case "R": + if (!lockView) { + setDpZoom(1); setDpPanX(0); setDpPanY(0); + setViZoom(1); setViPanX(0); setViPanY(0); + setFftZoom(1); setFftPanX(0); setFftPanY(0); + handled = true; + } + break; + case "[": + if (!lockPlayback && !lockFrame && nFrames > 1) { + setFrameIdx(Math.max(0, frameIdx - 1)); + handled = true; + } + break; + case "]": + if (!lockPlayback && !lockFrame && nFrames > 1) { + setFrameIdx(Math.min(nFrames - 1, frameIdx + 1)); + handled = true; + } + break; + case "Escape": + rootRef.current?.blur(); + handled = true; + break; + } + + if (handled) { + e.preventDefault(); + e.stopPropagation(); + } + }, [ + frameIdx, isTypingTarget, lockFrame, lockNavigation, lockPlayback, lockView, nFrames, pathLength, + pathPlaying, posCol, posRow, setFrameIdx, setPathPlaying, setPosCol, setPosRow, shapeCols, shapeRows, + ]); + + React.useEffect(() => { + if (hideFft && showFft) { + setShowFft(false); + } + }, [hideFft, showFft, setShowFft]); + + React.useEffect(() => { + if (lockPlayback && pathPlaying) { + setPathPlaying(false); + } + }, [lockPlayback, pathPlaying, setPathPlaying]); + + React.useEffect(() => { + if ((lockPlayback || lockFrame) && framePlaying) { + setFramePlaying(false); + } + }, [lockFrame, lockPlayback, framePlaying, setFramePlaying]); + + React.useEffect(() => { + if (hideRoi) { + if (roiMode !== "point") setRoiMode("point"); + if (viRoiMode !== "off") setViRoiMode("off"); + } + }, [hideRoi, roiMode, viRoiMode, setRoiMode, setViRoiMode]); + + React.useEffect(() => { + if (hideProfile) { + if (profileActive) setProfileActive(false); + if (viProfileActive) setViProfileActive(false); + if (profileLine.length > 0) setProfileLine([]); + if (profileData) setProfileData(null); + if (viProfilePoints.length > 0) setViProfilePoints([]); + if (viProfileData) setViProfileData(null); + setHoveredDpProfileEndpoint(null); + setIsHoveringDpProfileLine(false); + setHoveredViProfileEndpoint(null); + setIsHoveringViProfileLine(false); + } + }, [ + hideProfile, profileActive, profileLine, profileData, setProfileLine, viProfileActive, + viProfilePoints, viProfileData, + ]); + + // Sync local state + React.useEffect(() => { + if (!isDraggingDP && !isDraggingResize) { setLocalKCol(roiCenterCol); setLocalKRow(roiCenterRow); } + }, [roiCenterCol, roiCenterRow, isDraggingDP, isDraggingResize]); + + React.useEffect(() => { + if (!isDraggingVI) { setLocalPosRow(posRow); setLocalPosCol(posCol); } + }, [posRow, posCol, isDraggingVI]); + + // Sync VI ROI local state + React.useEffect(() => { + if (!isDraggingViRoi && !isDraggingViRoiResize) { + setLocalViRoiCenterRow(viRoiCenterRow || shapeRows / 2); + setLocalViRoiCenterCol(viRoiCenterCol || shapeCols / 2); + } + }, [viRoiCenterRow, viRoiCenterCol, isDraggingViRoi, isDraggingViRoiResize, shapeRows, shapeCols]); + + // Canvas refs + const dpCanvasRef = React.useRef(null); + const dpOverlayRef = React.useRef(null); + const dpUiRef = React.useRef(null); // High-DPI UI overlay for scale bar + const dpOffscreenRef = React.useRef(null); + const dpImageDataRef = React.useRef(null); + const virtualCanvasRef = React.useRef(null); + const virtualOverlayRef = React.useRef(null); + const viUiRef = React.useRef(null); // High-DPI UI overlay for scale bar + const viOffscreenRef = React.useRef(null); + const viImageDataRef = React.useRef(null); + const fftCanvasRef = React.useRef(null); + const fftOverlayRef = React.useRef(null); + const fftOffscreenRef = React.useRef(null); + const fftImageDataRef = React.useRef(null); + + // Offscreen version counters — bump when colormap/data changes, cheap draw effects depend on these + const [dpOffscreenVersion, setDpOffscreenVersion] = React.useState(0); + const [viOffscreenVersion, setViOffscreenVersion] = React.useState(0); + const [fftOffscreenVersion, setFftOffscreenVersion] = React.useState(0); + + // Cached colorbar vmin/vmax — computed in expensive DP effect, reused in UI overlay without recomputing + const dpColorbarVminRef = React.useRef(0); + const dpColorbarVmaxRef = React.useRef(1); + + // Device pixel ratio for high-DPI UI overlays + const DPR = typeof window !== 'undefined' ? window.devicePixelRatio || 1 : 1; + + // ───────────────────────────────────────────────────────────────────────── + // Effects: Canvas Rendering & Animation + // ───────────────────────────────────────────────────────────────────────── + + // Prevent page scroll when scrolling on canvases + // Re-run when showFft changes since FFT canvas is conditionally rendered + React.useEffect(() => { + const preventDefault = (e: WheelEvent) => e.preventDefault(); + const overlays = [dpOverlayRef.current, virtualOverlayRef.current, fftOverlayRef.current]; + overlays.forEach(el => el?.addEventListener("wheel", preventDefault, { passive: false })); + return () => overlays.forEach(el => el?.removeEventListener("wheel", preventDefault)); + }, [effectiveShowFft]); + + // Store raw data for filtering/FFT + const rawVirtualImageRef = React.useRef(null); + const fftWorkRealRef = React.useRef(null); + const fftWorkImagRef = React.useRef(null); + const fftMagnitudeRef = React.useRef(null); + const fftMagCacheRef = React.useRef(null); + + // Parse virtual image bytes into Float32Array and apply scale for histogram + React.useEffect(() => { + if (!virtualImageBytes) return; + // Parse as Float32Array + const numFloats = virtualImageBytes.byteLength / 4; + const rawData = new Float32Array(virtualImageBytes.buffer, virtualImageBytes.byteOffset, numFloats); + + // Store a copy for filtering/FFT (rawData is a view, we need a copy) + let storedData = rawVirtualImageRef.current; + if (!storedData || storedData.length !== numFloats) { + storedData = new Float32Array(numFloats); + rawVirtualImageRef.current = storedData; + } + storedData.set(rawData); + + // Also store for VI profile sampling + if (!rawViDataRef.current || rawViDataRef.current.length !== numFloats) { + rawViDataRef.current = new Float32Array(numFloats); + } + rawViDataRef.current.set(rawData); + + // Apply scale transformation for histogram display + const scaledData = new Float32Array(numFloats); + if (viScaleMode === "log") { + for (let i = 0; i < numFloats; i++) { + scaledData[i] = Math.log1p(Math.max(0, rawData[i])); + } + } else if (viScaleMode === "power") { + for (let i = 0; i < numFloats; i++) { + scaledData[i] = Math.pow(Math.max(0, rawData[i]), viPowerExp); + } + } else { + scaledData.set(rawData); + } + setViHistogramData(scaledData); + }, [virtualImageBytes, viScaleMode, viPowerExp]); + + // Render DP with zoom (use summed DP when VI ROI is active) + // Expensive: colormap + data processing → cached offscreen canvas + React.useEffect(() => { + // Determine which bytes to display: summed DP (if VI ROI active) or single frame + const usesSummedDp = viRoiMode && viRoiMode !== "off" && summedDpBytes && summedDpBytes.byteLength > 0; + const sourceBytes = usesSummedDp ? summedDpBytes : frameBytes; + if (!sourceBytes) return; + + const lut = COLORMAPS[dpColormap] || COLORMAPS.inferno; + + // Parse raw float32 data and apply scale transformation + const rawData = new Float32Array(sourceBytes.buffer, sourceBytes.byteOffset, sourceBytes.byteLength / 4); + let scaled: Float32Array; + if (dpScaleMode === "log") { + scaled = new Float32Array(rawData.length); + for (let i = 0; i < rawData.length; i++) { + scaled[i] = Math.log1p(Math.max(0, rawData[i])); + } + } else if (dpScaleMode === "power") { + scaled = new Float32Array(rawData.length); + for (let i = 0; i < rawData.length; i++) { + scaled[i] = Math.pow(Math.max(0, rawData[i]), dpPowerExp); + } + } else { + scaled = rawData; + } + + // Compute actual min/max of scaled data for normalization + const { min: dataMin, max: dataMax } = findDataRange(scaled); + + // Apply absolute bounds or percentile clipping + let vmin: number, vmax: number; + if (traitDpVmin != null && traitDpVmax != null) { + if (dpScaleMode === "log") { + vmin = Math.log1p(Math.max(traitDpVmin, 0)); + vmax = Math.log1p(Math.max(traitDpVmax, 0)); + } else if (dpScaleMode === "power") { + vmin = Math.pow(Math.max(traitDpVmin, 0), dpPowerExp); + vmax = Math.pow(Math.max(traitDpVmax, 0), dpPowerExp); + } else { + vmin = traitDpVmin; + vmax = traitDpVmax; + } + } else { + ({ vmin, vmax } = sliderRange(dataMin, dataMax, dpVminPct, dpVmaxPct)); + } + + let offscreen = dpOffscreenRef.current; + if (!offscreen) { + offscreen = document.createElement("canvas"); + dpOffscreenRef.current = offscreen; + } + const sizeChanged = offscreen.width !== detCols || offscreen.height !== detRows; + if (sizeChanged) { + offscreen.width = detCols; + offscreen.height = detRows; + dpImageDataRef.current = null; + } + const offCtx = offscreen.getContext("2d"); + if (!offCtx) return; + + let imgData = dpImageDataRef.current; + if (!imgData) { + imgData = offCtx.createImageData(detCols, detRows); + dpImageDataRef.current = imgData; + } + applyColormap(scaled, imgData.data, lut, vmin, vmax); + offCtx.putImageData(imgData, 0, 0); + // Cache colorbar range for the UI overlay (avoids recomputing findDataRange on every zoom/pan) + dpColorbarVminRef.current = vmin; + dpColorbarVmaxRef.current = vmax; + setDpOffscreenVersion(v => v + 1); + }, [frameBytes, summedDpBytes, viRoiMode, detRows, detCols, dpColormap, dpVminPct, dpVmaxPct, dpScaleMode, dpPowerExp, traitDpVmin, traitDpVmax]); + + // Cheap: zoom/pan redraw — just drawImage from cached offscreen + // useLayoutEffect prevents black flash when canvas dimensions change (resize) + React.useLayoutEffect(() => { + const offscreen = dpOffscreenRef.current; + if (!offscreen || !dpCanvasRef.current) return; + const canvas = dpCanvasRef.current; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + ctx.imageSmoothingEnabled = false; + ctx.clearRect(0, 0, canvas.width, canvas.height); + ctx.save(); + ctx.translate(dpPanX, dpPanY); + ctx.scale(dpZoom, dpZoom); + ctx.drawImage(offscreen, 0, 0); + ctx.restore(); + }, [dpOffscreenVersion, dpZoom, dpPanX, dpPanY]); + + // Render DP overlay - just clear (ROI shapes now drawn on high-DPI UI canvas) + React.useEffect(() => { + if (!dpOverlayRef.current) return; + const canvas = dpOverlayRef.current; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + ctx.clearRect(0, 0, canvas.width, canvas.height); + // All visual overlays (crosshair, ROI shapes, scale bar) are now on dpUiRef for crisp rendering + }, [localKCol, localKRow, isDraggingDP, isDraggingResize, isDraggingResizeInner, isHoveringResize, isHoveringResizeInner, dpZoom, dpPanX, dpPanY, roiMode, roiRadius, roiRadiusInner, roiWidth, roiHeight, detRows, detCols]); + + // Expensive: VI colormap + data processing → cached offscreen canvas + React.useEffect(() => { + if (!rawVirtualImageRef.current) return; + + const width = shapeCols; + const height = shapeRows; + const filtered = rawVirtualImageRef.current; + + // Apply scale transformation first + let scaled = filtered; + if (viScaleMode === "log") { + scaled = new Float32Array(filtered.length); + for (let i = 0; i < filtered.length; i++) { + scaled[i] = Math.log1p(Math.max(0, filtered[i])); + } + } else if (viScaleMode === "power") { + scaled = new Float32Array(filtered.length); + for (let i = 0; i < filtered.length; i++) { + scaled[i] = Math.pow(Math.max(0, filtered[i]), viPowerExp); + } + } + + // Use Python's pre-computed min/max when valid, fallback to computing from data + let dataMin: number, dataMax: number; + const hasValidMinMax = viDataMin !== undefined && viDataMax !== undefined && viDataMax > viDataMin; + if (hasValidMinMax) { + // Apply scale transform to Python's values + if (viScaleMode === "log") { + dataMin = Math.log1p(Math.max(0, viDataMin)); + dataMax = Math.log1p(Math.max(0, viDataMax)); + } else if (viScaleMode === "power") { + dataMin = Math.pow(Math.max(0, viDataMin), viPowerExp); + dataMax = Math.pow(Math.max(0, viDataMax), viPowerExp); + } else { + dataMin = viDataMin; + dataMax = viDataMax; + } + } else { + // Fallback: compute from scaled data + const r = findDataRange(scaled); + dataMin = r.min; + dataMax = r.max; + } + + // Apply absolute bounds or percentile clipping + let vmin: number, vmax: number; + if (traitViVmin != null && traitViVmax != null) { + if (viScaleMode === "log") { + vmin = Math.log1p(Math.max(traitViVmin, 0)); + vmax = Math.log1p(Math.max(traitViVmax, 0)); + } else if (viScaleMode === "power") { + vmin = Math.pow(Math.max(traitViVmin, 0), viPowerExp); + vmax = Math.pow(Math.max(traitViVmax, 0), viPowerExp); + } else { + vmin = traitViVmin; + vmax = traitViVmax; + } + } else { + ({ vmin, vmax } = sliderRange(dataMin, dataMax, viVminPct, viVmaxPct)); + } + + const lut = COLORMAPS[viColormap] || COLORMAPS.inferno; + let offscreen = viOffscreenRef.current; + if (!offscreen) { + offscreen = document.createElement("canvas"); + viOffscreenRef.current = offscreen; + } + const sizeChanged = offscreen.width !== width || offscreen.height !== height; + if (sizeChanged) { + offscreen.width = width; + offscreen.height = height; + viImageDataRef.current = null; + } + const offCtx = offscreen.getContext("2d"); + if (!offCtx) return; + + let imageData = viImageDataRef.current; + if (!imageData) { + imageData = offCtx.createImageData(width, height); + viImageDataRef.current = imageData; + } + applyColormap(scaled, imageData.data, lut, vmin, vmax); + offCtx.putImageData(imageData, 0, 0); + setViOffscreenVersion(v => v + 1); + // Note: viDataMin/viDataMax intentionally not in deps - they arrive with virtualImageBytes + // and we have a fallback if they're stale + }, [virtualImageBytes, shapeRows, shapeCols, viColormap, viVminPct, viVmaxPct, viScaleMode, viPowerExp, traitViVmin, traitViVmax]); + + // Cheap: VI zoom/pan redraw — just drawImage from cached offscreen + React.useLayoutEffect(() => { + const offscreen = viOffscreenRef.current; + if (!offscreen || !virtualCanvasRef.current) return; + const canvas = virtualCanvasRef.current; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + ctx.imageSmoothingEnabled = false; + ctx.clearRect(0, 0, canvas.width, canvas.height); + ctx.save(); + ctx.translate(viPanX, viPanY); + ctx.scale(viZoom, viZoom); + ctx.drawImage(offscreen, 0, 0); + ctx.restore(); + }, [viOffscreenVersion, viZoom, viPanX, viPanY]); + + // Render virtual image overlay (just clear - crosshair drawn on high-DPI UI canvas) + React.useEffect(() => { + if (!virtualOverlayRef.current) return; + const canvas = virtualOverlayRef.current; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + ctx.clearRect(0, 0, canvas.width, canvas.height); + // Crosshair and scale bar now drawn on high-DPI UI canvas (viUiRef) + }, [localPosRow, localPosCol, isDraggingVI, viZoom, viPanX, viPanY, pixelSize, shapeRows, shapeCols]); + + // Compute FFT (expensive, async — only re-run on data/GPU changes) + const fftRealRef = React.useRef(null); + const fftImagRef = React.useRef(null); + const [fftVersion, setFftVersion] = React.useState(0); + + React.useEffect(() => { + if (!rawVirtualImageRef.current || !effectiveShowFft) { setFftCropDims(null); return; } + let cancelled = false; + let width = shapeCols; + let height = shapeRows; + let sourceData = rawVirtualImageRef.current; + let origCropW = 0, origCropH = 0; + + // ROI FFT: crop virtual image to VI ROI region and pre-pad to power-of-2 + if (roiFftActive) { + const crop = cropSingleROI(sourceData, shapeCols, shapeRows, viRoiMode, viRoiCenterRow, viRoiCenterCol, viRoiRadius, viRoiWidth, viRoiHeight); + if (crop) { + origCropW = crop.cropW; + origCropH = crop.cropH; + // Apply Hann window to crop at native dimensions BEFORE zero-padding + if (fftWindow) applyHannWindow2D(crop.cropped, crop.cropW, crop.cropH); + const padW = nextPow2(crop.cropW); + const padH = nextPow2(crop.cropH); + const padded = new Float32Array(padW * padH); + for (let y = 0; y < crop.cropH; y++) { + for (let x = 0; x < crop.cropW; x++) { + padded[y * padW + x] = crop.cropped[y * crop.cropW + x]; + } + } + sourceData = padded; + width = padW; + height = padH; + } + } + + // Pre-pad non-power-of-2 full images so fft2d doesn't truncate frequency data + if (!roiFftActive) { + const padW = nextPow2(width); + const padH = nextPow2(height); + if (padW !== width || padH !== height) { + const padded = new Float32Array(padW * padH); + for (let y = 0; y < height; y++) { + for (let x = 0; x < width; x++) { + padded[y * padW + x] = sourceData[y * width + x]; + } + } + sourceData = padded; + width = padW; + height = padH; + } + } + + const fftW = width, fftH = height; + if (gpuFFTRef.current && gpuReady) { + const runGpuFFT = async () => { + const real = sourceData.slice(); + const imag = new Float32Array(real.length); + const { real: fReal, imag: fImag } = await gpuFFTRef.current!.fft2D(real, imag, fftW, fftH, false); + if (cancelled) return; + fftshift(fReal, fftW, fftH); + fftshift(fImag, fftW, fftH); + fftRealRef.current = fReal; + fftImagRef.current = fImag; + if (origCropW > 0) { + setFftCropDims({ cropWidth: origCropW, cropHeight: origCropH, fftWidth: fftW, fftHeight: fftH }); + } else if (fftW !== shapeCols || fftH !== shapeRows) { + setFftCropDims({ cropWidth: shapeCols, cropHeight: shapeRows, fftWidth: fftW, fftHeight: fftH }); + } else { + setFftCropDims(null); + } + setFftVersion(v => v + 1); + }; + runGpuFFT(); + return () => { cancelled = true; }; + } else { + const len = sourceData.length; + let real = fftWorkRealRef.current; + if (!real || real.length !== len) { real = new Float32Array(len); fftWorkRealRef.current = real; } + real.set(sourceData); + let imag = fftWorkImagRef.current; + if (!imag || imag.length !== len) { imag = new Float32Array(len); fftWorkImagRef.current = imag; } else { imag.fill(0); } + fft2d(real, imag, fftW, fftH, false); + fftshift(real, fftW, fftH); + fftshift(imag, fftW, fftH); + fftRealRef.current = real; + fftImagRef.current = imag; + if (origCropW > 0) { + setFftCropDims({ cropWidth: origCropW, cropHeight: origCropH, fftWidth: fftW, fftHeight: fftH }); + } else if (fftW !== shapeCols || fftH !== shapeRows) { + setFftCropDims({ cropWidth: shapeCols, cropHeight: shapeRows, fftWidth: fftW, fftHeight: fftH }); + } else { + setFftCropDims(null); + } + setFftVersion(v => v + 1); + } + }, [virtualImageBytes, shapeRows, shapeCols, gpuReady, effectiveShowFft, roiFftActive, viRoiMode, viRoiCenterRow, viRoiCenterCol, viRoiRadius, viRoiWidth, viRoiHeight, fftWindow]); + + // Expensive: FFT magnitude + histogram + colormap → cached offscreen canvas + React.useEffect(() => { + if (!fftRealRef.current || !fftImagRef.current) return; + if (!effectiveShowFft) return; + + const width = fftCropDims?.fftWidth ?? shapeCols; + const height = fftCropDims?.fftHeight ?? shapeRows; + const real = fftRealRef.current; + const imag = fftImagRef.current; + const lut = COLORMAPS[fftColormap] || COLORMAPS.inferno; + + // Compute magnitude with scale mode + let magnitude = fftMagnitudeRef.current; + if (!magnitude || magnitude.length !== real.length) { + magnitude = new Float32Array(real.length); + fftMagnitudeRef.current = magnitude; + } + // Cache raw magnitude for peak-snap before applying scale transform + let rawMag = fftMagCacheRef.current; + if (!rawMag || rawMag.length !== real.length) { + rawMag = new Float32Array(real.length); + fftMagCacheRef.current = rawMag; + } + for (let i = 0; i < real.length; i++) { + const mag = Math.sqrt(real[i] * real[i] + imag[i] * imag[i]); + rawMag[i] = mag; + if (fftScaleMode === "log") { magnitude[i] = Math.log1p(mag); } + else if (fftScaleMode === "power") { magnitude[i] = Math.pow(mag, fftPowerExp); } + else { magnitude[i] = mag; } + } + + let displayMin: number, displayMax: number; + if (fftAuto) { + ({ min: displayMin, max: displayMax } = autoEnhanceFFT(magnitude, width, height)); + } else { + ({ min: displayMin, max: displayMax } = findDataRange(magnitude)); + } + setFftDataMin(displayMin); + setFftDataMax(displayMax); + const magStats = computeStats(magnitude); + setFftStats([magStats.mean, displayMin, displayMax, magStats.std]); + setFftHistogramData(magnitude.slice()); + + // Render to offscreen canvas + let offscreen = fftOffscreenRef.current; + if (!offscreen) { offscreen = document.createElement("canvas"); fftOffscreenRef.current = offscreen; } + if (offscreen.width !== width || offscreen.height !== height) { + offscreen.width = width; offscreen.height = height; fftImageDataRef.current = null; + } + const offCtx = offscreen.getContext("2d"); + if (!offCtx) return; + let imgData = fftImageDataRef.current; + if (!imgData) { imgData = offCtx.createImageData(width, height); fftImageDataRef.current = imgData; } + + const { vmin, vmax } = sliderRange(displayMin, displayMax, fftVminPct, fftVmaxPct); + applyColormap(magnitude, imgData.data, lut, vmin, vmax); + offCtx.putImageData(imgData, 0, 0); + setFftOffscreenVersion(v => v + 1); + }, [effectiveShowFft, fftVersion, fftScaleMode, fftPowerExp, fftAuto, fftVminPct, fftVmaxPct, fftColormap, shapeRows, shapeCols, fftCropDims]); + + // Cheap: FFT zoom/pan redraw — just drawImage from cached offscreen + React.useLayoutEffect(() => { + if (!fftCanvasRef.current) return; + const canvas = fftCanvasRef.current; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + const offscreen = fftOffscreenRef.current; + if (!offscreen || !effectiveShowFft) { ctx.clearRect(0, 0, canvas.width, canvas.height); return; } + const fftW = offscreen.width; + const fftH = offscreen.height; + const canvasW = canvas.width; + const canvasH = canvas.height; + // Use bilinear smoothing when FFT dims differ from canvas (non-pow2 padding or ROI crop) + ctx.imageSmoothingEnabled = fftW !== canvasW || fftH !== canvasH; + ctx.clearRect(0, 0, canvasW, canvasH); + ctx.save(); + ctx.translate(fftPanX, fftPanY); + ctx.scale(fftZoom, fftZoom); + ctx.drawImage(offscreen, 0, 0); + ctx.restore(); + }, [fftOffscreenVersion, fftZoom, fftPanX, fftPanY, effectiveShowFft]); + + // Render FFT overlay with d-spacing crosshair marker + React.useEffect(() => { + if (!fftOverlayRef.current) return; + const canvas = fftOverlayRef.current; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + ctx.clearRect(0, 0, canvas.width, canvas.height); + + // D-spacing crosshair marker + if (fftClickInfo && effectiveShowFft) { + const fftW = fftCropDims?.fftWidth ?? shapeCols; + const fftH = fftCropDims?.fftHeight ?? shapeRows; + ctx.save(); + // Convert FFT image coords to canvas coords via zoom/pan transform + const screenX = fftPanX + fftZoom * fftClickInfo.col; + const screenY = fftPanY + fftZoom * fftClickInfo.row; + ctx.strokeStyle = "rgba(255, 255, 255, 0.9)"; + ctx.shadowColor = "rgba(0, 0, 0, 0.6)"; + ctx.shadowBlur = 2; + ctx.lineWidth = 1.5; + // Scale crosshair size relative to canvas (not zoom-dependent) + const r = 8 * Math.max(fftW, fftH) / 450; + const gap = 3 * Math.max(fftW, fftH) / 450; + const dotR = 4 * Math.max(fftW, fftH) / 450; + ctx.beginPath(); + ctx.moveTo(screenX - r, screenY); ctx.lineTo(screenX - gap, screenY); + ctx.moveTo(screenX + gap, screenY); ctx.lineTo(screenX + r, screenY); + ctx.moveTo(screenX, screenY - r); ctx.lineTo(screenX, screenY - gap); + ctx.moveTo(screenX, screenY + gap); ctx.lineTo(screenX, screenY + r); + ctx.stroke(); + ctx.beginPath(); + ctx.arc(screenX, screenY, dotR, 0, Math.PI * 2); + ctx.stroke(); + if (fftClickInfo.dSpacing != null) { + const d = fftClickInfo.dSpacing; + const label = d >= 10 ? `d = ${(d / 10).toFixed(2)} nm` : `d = ${d.toFixed(2)} \u00C5`; + const fontSize = Math.max(10, Math.round(11 * Math.max(fftW, fftH) / 450)); + ctx.font = `bold ${fontSize}px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif`; + ctx.fillStyle = "white"; + ctx.textAlign = "left"; + ctx.textBaseline = "bottom"; + ctx.fillText(label, screenX + r + 4, screenY - gap); + } + ctx.restore(); + } + }, [fftZoom, fftPanX, fftPanY, effectiveShowFft, fftClickInfo, shapeCols, shapeRows, fftCropDims]); + + // Clear FFT click info when virtual image changes (scan position, VI ROI, etc.) + React.useEffect(() => { + setFftClickInfo(null); + }, [virtualImageBytes]); + + // ───────────────────────────────────────────────────────────────────────── + // High-DPI Scale Bar UI Overlays + // ───────────────────────────────────────────────────────────────────────── + + // DP scale bar + crosshair + ROI overlay + profile line (high-DPI) + React.useEffect(() => { + if (!dpUiRef.current) return; + // Draw scale bar first (clears canvas) + const kUnit = kCalibrated ? "mrad" : "px"; + drawScaleBarHiDPI(dpUiRef.current, DPR, dpZoom, kPixelSize || 1, kUnit, detCols); + // Draw ROI overlay (circle, square, rect, annular) or point crosshair + if (roiMode === "point") { + drawDpCrosshairHiDPI(dpUiRef.current, DPR, localKCol, localKRow, dpZoom, dpPanX, dpPanY, detCols, detRows, isDraggingDP, roiColors); + } else { + drawRoiOverlayHiDPI( + dpUiRef.current, DPR, roiMode, + localKCol, localKRow, roiRadius, roiRadiusInner, roiWidth, roiHeight, + dpZoom, dpPanX, dpPanY, detCols, detRows, + isDraggingDP, isDraggingResize, isDraggingResizeInner, isHoveringResize, isHoveringResizeInner, + roiColors + ); + } + + // Profile line overlay + if (profileActive && profilePoints.length > 0) { + const canvas = dpUiRef.current; + const ctx = canvas.getContext("2d"); + if (ctx) { + ctx.save(); + ctx.scale(DPR, DPR); + const cssW = canvas.width / DPR; + const cssH = canvas.height / DPR; + const scaleX = cssW / detCols; + const scaleY = cssH / detRows; + const toScreenX = (col: number) => col * dpZoom * scaleX + dpPanX * scaleX; + const toScreenY = (row: number) => row * dpZoom * scaleY + dpPanY * scaleY; + + // Draw point A + const ax = toScreenX(profilePoints[0].col); + const ay = toScreenY(profilePoints[0].row); + ctx.fillStyle = themeColors.accent; + ctx.beginPath(); + ctx.arc(ax, ay, 4, 0, Math.PI * 2); + ctx.fill(); + + if (profilePoints.length === 2) { + const bx = toScreenX(profilePoints[1].col); + const by = toScreenY(profilePoints[1].row); + + // Draw band when profile width > 1 + if (profileWidth > 1) { + const dc = profilePoints[1].col - profilePoints[0].col; + const dr = profilePoints[1].row - profilePoints[0].row; + const lineLen = Math.sqrt(dc * dc + dr * dr); + if (lineLen > 0) { + const halfW = (profileWidth - 1) / 2; + const perpR = -dc / lineLen * halfW; + const perpC = dr / lineLen * halfW; + ctx.fillStyle = themeColors.accent + "20"; + ctx.strokeStyle = themeColors.accent; + ctx.lineWidth = 1; + ctx.setLineDash([3, 3]); + ctx.beginPath(); + ctx.moveTo(toScreenX(profilePoints[0].col + perpC), toScreenY(profilePoints[0].row + perpR)); + ctx.lineTo(toScreenX(profilePoints[1].col + perpC), toScreenY(profilePoints[1].row + perpR)); + ctx.lineTo(toScreenX(profilePoints[1].col - perpC), toScreenY(profilePoints[1].row - perpR)); + ctx.lineTo(toScreenX(profilePoints[0].col - perpC), toScreenY(profilePoints[0].row - perpR)); + ctx.closePath(); + ctx.fill(); + ctx.stroke(); + ctx.setLineDash([]); + } + } + + // Draw line A->B + ctx.strokeStyle = themeColors.accent; + ctx.lineWidth = 1.5; + ctx.beginPath(); + ctx.moveTo(ax, ay); + ctx.lineTo(bx, by); + ctx.stroke(); + + // Draw point B + ctx.fillStyle = themeColors.accent; + ctx.beginPath(); + ctx.arc(bx, by, 4, 0, Math.PI * 2); + ctx.fill(); + } + ctx.restore(); + } + } + + // Colorbar overlay — uses cached vmin/vmax from the expensive DP offscreen effect + if (showDpColorbar) { + const canvas = dpUiRef.current; + const ctx = canvas.getContext("2d"); + if (ctx) { + ctx.save(); + ctx.scale(DPR, DPR); + const cssW = canvas.width / DPR; + const cssH = canvas.height / DPR; + const lut = COLORMAPS[dpColormap] || COLORMAPS.inferno; + drawColorbar(ctx, cssW, cssH, lut, dpColorbarVminRef.current, dpColorbarVmaxRef.current, dpScaleMode === "log"); + ctx.restore(); + } + } + }, [dpZoom, dpPanX, dpPanY, kPixelSize, kCalibrated, detRows, detCols, roiMode, roiRadius, roiRadiusInner, roiWidth, roiHeight, localKCol, localKRow, isDraggingDP, isDraggingResize, isDraggingResizeInner, isHoveringResize, isHoveringResizeInner, + profileActive, profilePoints, profileWidth, themeColors, showDpColorbar, dpColormap, dpScaleMode, dpVminPct, dpVmaxPct, canvasSize, roiColors]); + + // VI scale bar + crosshair + ROI + profile lines (high-DPI) + React.useEffect(() => { + if (!viUiRef.current) return; + // Draw scale bar first (clears canvas) + drawScaleBarHiDPI(viUiRef.current, DPR, viZoom, pixelSize || 1, "Å", shapeCols); + // Draw crosshair only when ROI is off (ROI replaces the crosshair) + if (!viRoiMode || viRoiMode === "off") { + drawViPositionMarker(viUiRef.current, DPR, localPosRow, localPosCol, viZoom, viPanX, viPanY, shapeCols, shapeRows, isDraggingVI); + } else { + // Draw VI ROI instead of crosshair + drawViRoiOverlayHiDPI( + viUiRef.current, DPR, viRoiMode, + localViRoiCenterRow, localViRoiCenterCol, viRoiRadius || 5, viRoiWidth || 10, viRoiHeight || 10, + viZoom, viPanX, viPanY, shapeCols, shapeRows, + isDraggingViRoi, isDraggingViRoiResize, isHoveringViRoiResize + ); + } + // Draw VI profile lines + if (viProfileActive && viProfilePoints.length > 0) { + const canvas = viUiRef.current; + const ctx = canvas.getContext("2d"); + if (ctx) { + const cssW = canvas.width / DPR; + const cssH = canvas.height / DPR; + const scaleX = cssW / shapeCols; + const scaleY = cssH / shapeRows; + ctx.save(); + ctx.scale(DPR, DPR); + ctx.strokeStyle = "#a0f"; + ctx.lineWidth = 2; + ctx.shadowColor = "rgba(0,0,0,0.5)"; + ctx.shadowBlur = 2; + if (viProfilePoints.length >= 1) { + const p0 = viProfilePoints[0]; + const x0 = p0.col * viZoom * scaleX + viPanX * scaleX; + const y0 = p0.row * viZoom * scaleY + viPanY * scaleY; + ctx.beginPath(); + ctx.arc(x0, y0, 4, 0, Math.PI * 2); + ctx.fill(); + ctx.fillStyle = "#fff"; + ctx.fillText("1", x0 + 6, y0 - 6); + } + if (viProfilePoints.length === 2) { + const p0 = viProfilePoints[0], p1 = viProfilePoints[1]; + const x0 = p0.col * viZoom * scaleX + viPanX * scaleX; + const y0 = p0.row * viZoom * scaleY + viPanY * scaleY; + const x1 = p1.col * viZoom * scaleX + viPanX * scaleX; + const y1 = p1.row * viZoom * scaleY + viPanY * scaleY; + ctx.beginPath(); + ctx.moveTo(x0, y0); + ctx.lineTo(x1, y1); + ctx.stroke(); + ctx.beginPath(); + ctx.arc(x1, y1, 4, 0, Math.PI * 2); + ctx.fill(); + ctx.fillStyle = "#fff"; + ctx.fillText("2", x1 + 6, y1 - 6); + } + ctx.restore(); + } + } + }, [viZoom, viPanX, viPanY, pixelSize, shapeRows, shapeCols, localPosRow, localPosCol, isDraggingVI, + viRoiMode, localViRoiCenterRow, localViRoiCenterCol, viRoiRadius, viRoiWidth, viRoiHeight, + isDraggingViRoi, isDraggingViRoiResize, isHoveringViRoiResize, canvasSize, viProfileActive, viProfilePoints]); + + // ── DP Profile computation ── + React.useEffect(() => { + if (profilePoints.length === 2 && rawDpDataRef.current) { + const p0 = profilePoints[0], p1 = profilePoints[1]; + setProfileData(sampleLineProfile(rawDpDataRef.current, detCols, detRows, p0.row, p0.col, p1.row, p1.col, profileWidth)); + if (!profileActive) setProfileActive(true); + } else { + setProfileData(null); + } + }, [profilePoints, profileWidth, frameBytes]); + + // ── VI Profile computation ── + React.useEffect(() => { + if (viProfilePoints.length === 2 && rawViDataRef.current && shapeCols > 0 && shapeRows > 0) { + const p0 = viProfilePoints[0], p1 = viProfilePoints[1]; + setViProfileData(sampleLineProfile(rawViDataRef.current, shapeCols, shapeRows, p0.row, p0.col, p1.row, p1.col, 1)); + } else { + setViProfileData(null); + } + }, [viProfilePoints, virtualImageBytes, shapeCols, shapeRows]); + + // ── Profile sparkline rendering ── + React.useEffect(() => { + const canvas = profileCanvasRef.current; + if (!canvas) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + const dpr = window.devicePixelRatio || 1; + const cssW = canvasSize; + const cssH = profileHeight; + canvas.width = cssW * dpr; + canvas.height = cssH * dpr; + ctx.scale(dpr, dpr); + + const isDark = themeInfo.theme === "dark"; + ctx.fillStyle = isDark ? "#1a1a1a" : "#f0f0f0"; + ctx.fillRect(0, 0, cssW, cssH); + + if (!profileData || profileData.length < 2) { + ctx.font = "10px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.fillStyle = isDark ? "#555" : "#999"; + ctx.textAlign = "center"; + ctx.textBaseline = "middle"; + ctx.fillText("Click two points on the DP to draw a profile", cssW / 2, cssH / 2); + profileBaseImageRef.current = null; + profileLayoutRef.current = null; + return; + } + + const padLeft = 40; + const padRight = 8; + const padTop = 6; + const padBottom = 18; + const plotW = cssW - padLeft - padRight; + const plotH = cssH - padTop - padBottom; + + let gMin = Infinity, gMax = -Infinity; + for (let i = 0; i < profileData.length; i++) { + if (profileData[i] < gMin) gMin = profileData[i]; + if (profileData[i] > gMax) gMax = profileData[i]; + } + const range = gMax - gMin || 1; + + // X-axis: calibrated distance + let totalDist = profileData.length - 1; + let xUnit = "px"; + if (profilePoints.length === 2) { + const dx = profilePoints[1].col - profilePoints[0].col; + const dy = profilePoints[1].row - profilePoints[0].row; + const distPx = Math.sqrt(dx * dx + dy * dy); + if (kCalibrated && kPixelSize > 0) { + totalDist = distPx * kPixelSize; + xUnit = "mrad"; + } else { + totalDist = distPx; + } + } + + // Draw axes + ctx.strokeStyle = isDark ? "#555" : "#bbb"; + ctx.lineWidth = 0.5; + ctx.beginPath(); + ctx.moveTo(padLeft, padTop); + ctx.lineTo(padLeft, padTop + plotH); + ctx.lineTo(padLeft + plotW, padTop + plotH); + ctx.stroke(); + + // Draw profile curve + ctx.strokeStyle = themeColors.accent; + ctx.lineWidth = 1.5; + ctx.beginPath(); + for (let i = 0; i < profileData.length; i++) { + const x = padLeft + (i / (profileData.length - 1)) * plotW; + const y = padTop + plotH - ((profileData[i] - gMin) / range) * plotH; + if (i === 0) ctx.moveTo(x, y); + else ctx.lineTo(x, y); + } + ctx.stroke(); + + // Draw x-axis ticks + const tickY = padTop + plotH; + ctx.strokeStyle = isDark ? "#555" : "#bbb"; + ctx.lineWidth = 0.5; + const idealTicks = Math.max(2, Math.floor(plotW / 70)); + const tickStep = roundToNiceValue(totalDist / idealTicks); + ctx.font = "9px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.fillStyle = isDark ? "#888" : "#666"; + ctx.textBaseline = "top"; + const ticks: number[] = []; + for (let v = 0; v <= totalDist + tickStep * 0.01; v += tickStep) { + if (v > totalDist * 1.001) break; + ticks.push(v); + } + for (let i = 0; i < ticks.length; i++) { + const v = ticks[i]; + const frac = totalDist > 0 ? v / totalDist : 0; + const x = padLeft + frac * plotW; + ctx.beginPath(); ctx.moveTo(x, tickY); ctx.lineTo(x, tickY + 3); ctx.stroke(); + ctx.textAlign = frac < 0.05 ? "left" : frac > 0.95 ? "right" : "center"; + const label = v % 1 === 0 ? v.toFixed(0) : v.toFixed(1); + ctx.fillText(i === ticks.length - 1 ? `${label} ${xUnit}` : label, x, tickY + 4); + } + + // Y-axis min/max labels (left margin) + ctx.font = "9px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.fillStyle = isDark ? "#888" : "#666"; + ctx.textAlign = "left"; + ctx.textBaseline = "top"; + ctx.fillText(formatNumber(gMax), 2, padTop); + ctx.textBaseline = "bottom"; + ctx.fillText(formatNumber(gMin), 2, padTop + plotH); + + // Save base image and layout for hover + profileBaseImageRef.current = ctx.getImageData(0, 0, canvas.width, canvas.height); + profileLayoutRef.current = { padLeft, plotW, padTop, plotH, gMin, gMax, totalDist, xUnit }; + }, [profileData, profilePoints, kPixelSize, kCalibrated, themeInfo.theme, themeColors.accent, canvasSize, profileHeight]); + + // DP Profile hover handlers + const handleProfileMouseMove = React.useCallback((e: React.MouseEvent) => { + const canvas = profileCanvasRef.current; + const base = profileBaseImageRef.current; + const layout = profileLayoutRef.current; + if (!canvas || !base || !layout || !profileData) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + const rect = canvas.getBoundingClientRect(); + const cssX = e.clientX - rect.left; + const { padLeft, plotW, padTop, plotH, gMin, gMax, totalDist, xUnit } = layout; + const range = gMax - gMin || 1; + + // Restore base image + ctx.putImageData(base, 0, 0); + + if (cssX < padLeft || cssX > padLeft + plotW) return; + const frac = (cssX - padLeft) / plotW; + + const dpr = window.devicePixelRatio || 1; + ctx.save(); + ctx.setTransform(dpr, 0, 0, dpr, 0, 0); + + // Vertical crosshair + const isDark = themeInfo.theme === "dark"; + ctx.strokeStyle = isDark ? "rgba(255,255,255,0.3)" : "rgba(0,0,0,0.3)"; + ctx.lineWidth = 1; + ctx.setLineDash([2, 2]); + ctx.beginPath(); + ctx.moveTo(cssX, padTop); + ctx.lineTo(cssX, padTop + plotH); + ctx.stroke(); + ctx.setLineDash([]); + + // Dot on curve + value + const dataIdx = Math.min(profileData.length - 1, Math.max(0, Math.round(frac * (profileData.length - 1)))); + const val = profileData[dataIdx]; + const y = padTop + plotH - ((val - gMin) / range) * plotH; + ctx.fillStyle = themeColors.accent; + ctx.beginPath(); + ctx.arc(cssX, y, 3, 0, Math.PI * 2); + ctx.fill(); + + // Value readout label + const dist = frac * totalDist; + const label = `${formatNumber(val)} @ ${dist.toFixed(1)} ${xUnit}`; + ctx.font = "bold 9px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + const textW = ctx.measureText(label).width; + const labelX = Math.min(cssX + 6, padLeft + plotW - textW - 2); + const labelY = padTop + 2; + ctx.fillStyle = isDark ? "rgba(0,0,0,0.7)" : "rgba(255,255,255,0.8)"; + ctx.fillRect(labelX - 2, labelY - 1, textW + 4, 11); + ctx.fillStyle = isDark ? "#fff" : "#000"; + ctx.textAlign = "left"; + ctx.textBaseline = "top"; + ctx.fillText(label, labelX, labelY); + + ctx.restore(); + }, [profileData, themeInfo.theme, themeColors.accent]); + + const handleProfileMouseLeave = React.useCallback(() => { + const canvas = profileCanvasRef.current; + const base = profileBaseImageRef.current; + if (!canvas || !base) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + ctx.putImageData(base, 0, 0); + }, []); + + // DP Profile resize handlers + React.useEffect(() => { + if (!isResizingProfile) return; + const handleMouseMove = (e: MouseEvent) => { + if (!profileResizeStart.current) return; + const deltaY = e.clientY - profileResizeStart.current.startY; + const newHeight = Math.max(40, Math.min(300, profileResizeStart.current.startHeight + deltaY)); + setProfileHeight(newHeight); + }; + const handleMouseUp = () => { + setIsResizingProfile(false); + profileResizeStart.current = null; + }; + document.addEventListener("mousemove", handleMouseMove); + document.addEventListener("mouseup", handleMouseUp); + return () => { + document.removeEventListener("mousemove", handleMouseMove); + document.removeEventListener("mouseup", handleMouseUp); + }; + }, [isResizingProfile]); + + // ── VI Profile sparkline rendering ── + React.useEffect(() => { + const canvas = viProfileCanvasRef.current; + if (!canvas) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + const dpr = window.devicePixelRatio || 1; + const cssW = viCanvasWidth; + const cssH = viProfileHeight; + canvas.width = cssW * dpr; + canvas.height = cssH * dpr; + ctx.scale(dpr, dpr); + + const isDark = themeInfo.theme === "dark"; + ctx.fillStyle = isDark ? "#1a1a1a" : "#f0f0f0"; + ctx.fillRect(0, 0, cssW, cssH); + + if (!viProfileData || viProfileData.length < 2) { + ctx.font = "10px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.fillStyle = isDark ? "#555" : "#999"; + ctx.textAlign = "center"; + ctx.textBaseline = "middle"; + ctx.fillText("Click two points on the VI to draw a profile", cssW / 2, cssH / 2); + viProfileBaseImageRef.current = null; + viProfileLayoutRef.current = null; + return; + } + + const padLeft = 40; + const padRight = 8; + const padTop = 6; + const padBottom = 18; + const plotW = cssW - padLeft - padRight; + const plotH = cssH - padTop - padBottom; + + let gMin = Infinity, gMax = -Infinity; + for (let i = 0; i < viProfileData.length; i++) { + if (viProfileData[i] < gMin) gMin = viProfileData[i]; + if (viProfileData[i] > gMax) gMax = viProfileData[i]; + } + const range = gMax - gMin || 1; + + // X-axis: calibrated distance + let totalDist = viProfileData.length - 1; + let xUnit = "px"; + if (viProfilePoints.length === 2 && pixelSize > 0) { + const dx = viProfilePoints[1].col - viProfilePoints[0].col; + const dy = viProfilePoints[1].row - viProfilePoints[0].row; + const distPx = Math.sqrt(dx * dx + dy * dy); + totalDist = distPx * pixelSize; + xUnit = pixelSize >= 10 ? "nm" : "Å"; + if (xUnit === "nm") totalDist /= 10; + } + + // Draw axes + ctx.strokeStyle = isDark ? "#555" : "#bbb"; + ctx.lineWidth = 0.5; + ctx.beginPath(); + ctx.moveTo(padLeft, padTop); + ctx.lineTo(padLeft, padTop + plotH); + ctx.lineTo(padLeft + plotW, padTop + plotH); + ctx.stroke(); + + // Draw profile curve + ctx.strokeStyle = themeColors.accent; + ctx.lineWidth = 1.5; + ctx.beginPath(); + for (let i = 0; i < viProfileData.length; i++) { + const x = padLeft + (i / (viProfileData.length - 1)) * plotW; + const y = padTop + plotH - ((viProfileData[i] - gMin) / range) * plotH; + if (i === 0) ctx.moveTo(x, y); + else ctx.lineTo(x, y); + } + ctx.stroke(); + + // Draw x-axis ticks + const tickY = padTop + plotH; + ctx.strokeStyle = isDark ? "#555" : "#bbb"; + ctx.lineWidth = 0.5; + const idealTicks = Math.max(2, Math.floor(plotW / 70)); + const tickStep = roundToNiceValue(totalDist / idealTicks); + ctx.font = "9px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.fillStyle = isDark ? "#888" : "#666"; + ctx.textBaseline = "top"; + const ticks: number[] = []; + for (let v = 0; v <= totalDist + tickStep * 0.01; v += tickStep) { + if (v > totalDist * 1.001) break; + ticks.push(v); + } + for (let i = 0; i < ticks.length; i++) { + const v = ticks[i]; + const frac = totalDist > 0 ? v / totalDist : 0; + const x = padLeft + frac * plotW; + ctx.beginPath(); ctx.moveTo(x, tickY); ctx.lineTo(x, tickY + 3); ctx.stroke(); + ctx.textAlign = frac < 0.05 ? "left" : frac > 0.95 ? "right" : "center"; + const label = v % 1 === 0 ? v.toFixed(0) : v.toFixed(1); + ctx.fillText(i === ticks.length - 1 ? `${label} ${xUnit}` : label, x, tickY + 4); + } + + // Y-axis min/max labels (left margin) + ctx.font = "9px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + ctx.fillStyle = isDark ? "#888" : "#666"; + ctx.textAlign = "left"; + ctx.textBaseline = "top"; + ctx.fillText(formatNumber(gMax), 2, padTop); + ctx.textBaseline = "bottom"; + ctx.fillText(formatNumber(gMin), 2, padTop + plotH); + + // Save base image and layout for hover + viProfileBaseImageRef.current = ctx.getImageData(0, 0, canvas.width, canvas.height); + viProfileLayoutRef.current = { padLeft, plotW, padTop, plotH, gMin, gMax, totalDist, xUnit }; + }, [viProfileData, viProfilePoints, pixelSize, themeInfo.theme, themeColors.accent, viCanvasWidth, viProfileHeight]); + + // VI Profile hover handlers + const handleViProfileMouseMove = React.useCallback((e: React.MouseEvent) => { + const canvas = viProfileCanvasRef.current; + const base = viProfileBaseImageRef.current; + const layout = viProfileLayoutRef.current; + if (!canvas || !base || !layout || !viProfileData) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + + const rect = canvas.getBoundingClientRect(); + const cssX = e.clientX - rect.left; + const { padLeft, plotW, padTop, plotH, gMin, gMax, totalDist, xUnit } = layout; + const range = gMax - gMin || 1; + + // Restore base image + ctx.putImageData(base, 0, 0); + + if (cssX < padLeft || cssX > padLeft + plotW) return; + const frac = (cssX - padLeft) / plotW; + + const dpr = window.devicePixelRatio || 1; + ctx.save(); + ctx.setTransform(dpr, 0, 0, dpr, 0, 0); + + // Vertical crosshair + const isDark = themeInfo.theme === "dark"; + ctx.strokeStyle = isDark ? "rgba(255,255,255,0.3)" : "rgba(0,0,0,0.3)"; + ctx.lineWidth = 1; + ctx.setLineDash([2, 2]); + ctx.beginPath(); + ctx.moveTo(cssX, padTop); + ctx.lineTo(cssX, padTop + plotH); + ctx.stroke(); + ctx.setLineDash([]); + + // Dot on curve + value + const dataIdx = Math.min(viProfileData.length - 1, Math.max(0, Math.round(frac * (viProfileData.length - 1)))); + const val = viProfileData[dataIdx]; + const y = padTop + plotH - ((val - gMin) / range) * plotH; + ctx.fillStyle = themeColors.accent; + ctx.beginPath(); + ctx.arc(cssX, y, 3, 0, Math.PI * 2); + ctx.fill(); + + // Value readout label + const dist = frac * totalDist; + const label = `${formatNumber(val)} @ ${dist.toFixed(1)} ${xUnit}`; + ctx.font = "bold 9px -apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; + const textW = ctx.measureText(label).width; + const labelX = Math.min(cssX + 6, padLeft + plotW - textW - 2); + const labelY = padTop + 2; + ctx.fillStyle = isDark ? "rgba(0,0,0,0.7)" : "rgba(255,255,255,0.8)"; + ctx.fillRect(labelX - 2, labelY - 1, textW + 4, 11); + ctx.fillStyle = isDark ? "#fff" : "#000"; + ctx.textAlign = "left"; + ctx.textBaseline = "top"; + ctx.fillText(label, labelX, labelY); + + ctx.restore(); + }, [viProfileData, themeInfo.theme, themeColors.accent]); + + const handleViProfileMouseLeave = React.useCallback(() => { + const canvas = viProfileCanvasRef.current; + const base = viProfileBaseImageRef.current; + if (!canvas || !base) return; + const ctx = canvas.getContext("2d"); + if (!ctx) return; + ctx.putImageData(base, 0, 0); + }, []); + + // VI Profile resize handlers + React.useEffect(() => { + if (!isResizingViProfile) return; + const handleMouseMove = (e: MouseEvent) => { + if (!viProfileResizeStart.current) return; + const deltaY = e.clientY - viProfileResizeStart.current.startY; + const newHeight = Math.max(40, Math.min(300, viProfileResizeStart.current.startHeight + deltaY)); + setViProfileHeight(newHeight); + }; + const handleMouseUp = () => { + setIsResizingViProfile(false); + viProfileResizeStart.current = null; + }; + document.addEventListener("mousemove", handleMouseMove); + document.addEventListener("mouseup", handleMouseUp); + return () => { + document.removeEventListener("mousemove", handleMouseMove); + document.removeEventListener("mouseup", handleMouseUp); + }; + }, [isResizingViProfile]); + + // Generic zoom handler + const createZoomHandler = ( + setZoom: React.Dispatch>, + setPanX: React.Dispatch>, + setPanY: React.Dispatch>, + zoom: number, panX: number, panY: number, + canvasRef: React.RefObject, + locked: boolean = false, + ) => (e: React.WheelEvent) => { + if (locked) return; + e.preventDefault(); + const canvas = canvasRef.current; + if (!canvas) return; + const rect = canvas.getBoundingClientRect(); + const mouseX = (e.clientX - rect.left) * (canvas.width / rect.width); + const mouseY = (e.clientY - rect.top) * (canvas.height / rect.height); + const zoomFactor = e.deltaY > 0 ? 0.9 : 1.1; + const newZoom = Math.max(MIN_ZOOM, Math.min(MAX_ZOOM, zoom * zoomFactor)); + const zoomRatio = newZoom / zoom; + setZoom(newZoom); + setPanX(mouseX - (mouseX - panX) * zoomRatio); + setPanY(mouseY - (mouseY - panY) * zoomRatio); + }; + + // ───────────────────────────────────────────────────────────────────────── + // Mouse Handlers + // ───────────────────────────────────────────────────────────────────────── + + // Helper: convert screen-pixel hit radius to image-pixel radius + // handleRadius=6 CSS px drawn, hit area ~10 CSS px → convert to image coords + const dpHitRadius = RESIZE_HIT_AREA_PX * Math.max(detCols, detRows) / canvasSize / dpZoom; + + // Helper: check if point is near the outer resize handle + const isNearResizeHandle = (imgX: number, imgY: number): boolean => { + if (roiMode === "rect") { + // For rectangle, check near bottom-right corner + const handleX = roiCenterCol + roiWidth / 2; + const handleY = roiCenterRow + roiHeight / 2; + const dist = Math.sqrt((imgX - handleX) ** 2 + (imgY - handleY) ** 2); + return dist < dpHitRadius; + } + if ((roiMode !== "circle" && roiMode !== "square" && roiMode !== "annular") || !roiRadius) return false; + const offset = roiMode === "square" ? roiRadius : roiRadius * CIRCLE_HANDLE_ANGLE; + const handleX = roiCenterCol + offset; + const handleY = roiCenterRow + offset; + const dist = Math.sqrt((imgX - handleX) ** 2 + (imgY - handleY) ** 2); + return dist < dpHitRadius; + }; + + // Helper: check if point is near the inner resize handle (annular mode only) + const isNearResizeHandleInner = (imgX: number, imgY: number): boolean => { + if (roiMode !== "annular" || !roiRadiusInner) return false; + const offset = roiRadiusInner * CIRCLE_HANDLE_ANGLE; + const handleX = roiCenterCol + offset; + const handleY = roiCenterRow + offset; + const dist = Math.sqrt((imgX - handleX) ** 2 + (imgY - handleY) ** 2); + return dist < dpHitRadius; + }; + + // Helper: check if point is near VI ROI resize handle (same logic as DP) + // Hit area is capped to avoid overlap with center for small ROIs + const viHitRadius = RESIZE_HIT_AREA_PX * Math.max(shapeRows, shapeCols) / canvasSize / viZoom; + const isNearViRoiResizeHandle = (imgX: number, imgY: number): boolean => { + if (!viRoiMode || viRoiMode === "off") return false; + if (viRoiMode === "rect") { + const halfH = (viRoiHeight || 10) / 2; + const halfW = (viRoiWidth || 10) / 2; + const handleX = localViRoiCenterRow + halfH; + const handleY = localViRoiCenterCol + halfW; + const dist = Math.sqrt((imgX - handleX) ** 2 + (imgY - handleY) ** 2); + const cornerDist = Math.sqrt(halfW ** 2 + halfH ** 2); + const hitArea = Math.min(viHitRadius, cornerDist * 0.5); + return dist < hitArea; + } + if (viRoiMode === "circle" || viRoiMode === "square") { + const radius = viRoiRadius || 5; + const offset = viRoiMode === "square" ? radius : radius * CIRCLE_HANDLE_ANGLE; + const handleX = localViRoiCenterRow + offset; + const handleY = localViRoiCenterCol + offset; + const dist = Math.sqrt((imgX - handleX) ** 2 + (imgY - handleY) ** 2); + // Cap hit area to 50% of radius so center remains draggable + const hitArea = Math.min(viHitRadius, radius * 0.5); + return dist < hitArea; + } + return false; + }; + + // Helper: check if point is inside the DP ROI area + const isInsideDpRoi = (imgX: number, imgY: number): boolean => { + if (roiMode === "point") return false; + const dx = imgX - roiCenterCol; + const dy = imgY - roiCenterRow; + if (roiMode === "circle") return Math.sqrt(dx * dx + dy * dy) <= (roiRadius || 5); + if (roiMode === "square") return Math.abs(dx) <= (roiRadius || 5) && Math.abs(dy) <= (roiRadius || 5); + if (roiMode === "annular") { const d = Math.sqrt(dx * dx + dy * dy); return d <= (roiRadius || 20) && d >= (roiRadiusInner || 5); } + if (roiMode === "rect") return Math.abs(dx) <= (roiWidth || 10) / 2 && Math.abs(dy) <= (roiHeight || 10) / 2; + return false; + }; + + // Helper: check if point is inside the VI ROI area + const isInsideViRoi = (imgX: number, imgY: number): boolean => { + if (!viRoiMode || viRoiMode === "off") return false; + const dx = imgY - localViRoiCenterCol; + const dy = imgX - localViRoiCenterRow; + if (viRoiMode === "circle") return Math.sqrt(dx * dx + dy * dy) <= (viRoiRadius || 5); + if (viRoiMode === "square") return Math.abs(dx) <= (viRoiRadius || 5) && Math.abs(dy) <= (viRoiRadius || 5); + if (viRoiMode === "rect") return Math.abs(dx) <= (viRoiWidth || 10) / 2 && Math.abs(dy) <= (viRoiHeight || 10) / 2; + return false; + }; + + // Mouse handlers + const handleDpMouseDown = (e: React.MouseEvent) => { + if (profileActive && lockProfile) return; + if (!profileActive && lockRoi) return; + dpClickStartRef.current = { x: e.clientX, y: e.clientY }; + const canvas = dpOverlayRef.current; + if (!canvas) return; + const rect = canvas.getBoundingClientRect(); + const screenX = (e.clientX - rect.left) * (canvas.width / rect.width); + const screenY = (e.clientY - rect.top) * (canvas.height / rect.height); + const imgX = (screenX - dpPanX) / dpZoom; + const imgY = (screenY - dpPanY) / dpZoom; + + // When profile mode is active, use profile interactions only + if (profileActive) { + if (profilePoints.length === 2) { + const p0 = profilePoints[0]; + const p1 = profilePoints[1]; + const hitRadius = 10 / dpZoom; + const d0 = Math.sqrt((imgX - p0.col) ** 2 + (imgY - p0.row) ** 2); + const d1 = Math.sqrt((imgX - p1.col) ** 2 + (imgY - p1.row) ** 2); + if (d0 <= hitRadius || d1 <= hitRadius) { + setDraggingDpProfileEndpoint(d0 <= d1 ? 0 : 1); + setIsDraggingDP(false); + return; + } + if (pointToSegmentDistance(imgX, imgY, p0.col, p0.row, p1.col, p1.row) <= hitRadius) { + setIsDraggingDpProfileLine(true); + dpProfileDragStartRef.current = { + row: imgY, + col: imgX, + p0: { row: p0.row, col: p0.col }, + p1: { row: p1.row, col: p1.col }, + }; + setIsDraggingDP(false); + return; + } + } + setIsDraggingDP(false); + return; + } + + // Check if clicking on resize handle (inner first, then outer) + if (isNearResizeHandleInner(imgX, imgY)) { + setIsDraggingResizeInner(true); + return; + } + if (isNearResizeHandle(imgX, imgY)) { + e.preventDefault(); + resizeAspectRef.current = roiMode === "rect" && roiWidth > 0 && roiHeight > 0 ? roiWidth / roiHeight : null; + setIsDraggingResize(true); + return; + } + + setIsDraggingDP(true); + // If clicking inside the ROI, drag with offset (grab-and-drag) + if (roiMode !== "off" && roiMode !== "point" && isInsideDpRoi(imgX, imgY)) { + dpDragOffsetRef.current = { dRow: imgY - roiCenterRow, dCol: imgX - roiCenterCol }; + return; + } + // Clicking outside ROI — teleport center to click position + dpDragOffsetRef.current = { dRow: 0, dCol: 0 }; + setLocalKCol(imgX); setLocalKRow(imgY); + // Use compound roi_center trait [row, col] - single observer fires in Python + const newCol = Math.round(Math.max(0, Math.min(detCols - 1, imgX))); + const newRow = Math.round(Math.max(0, Math.min(detRows - 1, imgY))); + model.set("roi_active", true); + model.set("roi_center", [newRow, newCol]); + model.save_changes(); + }; + + const handleDpMouseMove = (e: React.MouseEvent) => { + const canvas = dpOverlayRef.current; + if (!canvas) return; + const rect = canvas.getBoundingClientRect(); + const screenX = (e.clientX - rect.left) * (canvas.width / rect.width); + const screenY = (e.clientY - rect.top) * (canvas.height / rect.height); + const imgX = (screenX - dpPanX) / dpZoom; + const imgY = (screenY - dpPanY) / dpZoom; + + // Fast path: skip cursor readout during any active drag — avoids setCursorInfo re-renders + const anyDrag = isDraggingDP || isDraggingResize || isDraggingResizeInner + || draggingDpProfileEndpoint !== null || isDraggingDpProfileLine; + + // Cursor readout: look up raw DP value at pixel position + if (!anyDrag) { + const pxCol = Math.floor(imgX); + const pxRow = Math.floor(imgY); + if (pxCol >= 0 && pxCol < detCols && pxRow >= 0 && pxRow < detRows && frameBytes) { + const usesSummedDp = viRoiMode && viRoiMode !== "off" && summedDpBytes && summedDpBytes.byteLength > 0; + const sourceBytes = usesSummedDp ? summedDpBytes : frameBytes; + const raw = new Float32Array(sourceBytes.buffer, sourceBytes.byteOffset, sourceBytes.byteLength / 4); + setCursorInfo({ row: pxRow, col: pxCol, value: raw[pxRow * detCols + pxCol], panel: "DP" }); + } else { + setCursorInfo(null); + } + } + + if (profileActive && lockProfile) return; + + if (profileActive && profilePoints.length === 2) { + const p0 = profilePoints[0]; + const p1 = profilePoints[1]; + const hitRadius = 10 / dpZoom; + const d0 = Math.sqrt((imgX - p0.col) ** 2 + (imgY - p0.row) ** 2); + const d1 = Math.sqrt((imgX - p1.col) ** 2 + (imgY - p1.row) ** 2); + if (draggingDpProfileEndpoint !== null) { + if (!rawDpDataRef.current) return; + const clampedRow = Math.max(0, Math.min(detRows - 1, imgY)); + const clampedCol = Math.max(0, Math.min(detCols - 1, imgX)); + const next = [ + draggingDpProfileEndpoint === 0 ? { row: clampedRow, col: clampedCol } : profilePoints[0], + draggingDpProfileEndpoint === 1 ? { row: clampedRow, col: clampedCol } : profilePoints[1], + ]; + setProfileLine(next); + setProfileData(sampleLineProfile(rawDpDataRef.current, detCols, detRows, next[0].row, next[0].col, next[1].row, next[1].col, profileWidth)); + return; + } + if (isDraggingDpProfileLine && dpProfileDragStartRef.current) { + if (!rawDpDataRef.current) return; + const drag = dpProfileDragStartRef.current; + let deltaRow = imgY - drag.row; + let deltaCol = imgX - drag.col; + const minRow = Math.min(drag.p0.row, drag.p1.row); + const maxRow = Math.max(drag.p0.row, drag.p1.row); + const minCol = Math.min(drag.p0.col, drag.p1.col); + const maxCol = Math.max(drag.p0.col, drag.p1.col); + deltaRow = Math.max(deltaRow, -minRow); + deltaRow = Math.min(deltaRow, (detRows - 1) - maxRow); + deltaCol = Math.max(deltaCol, -minCol); + deltaCol = Math.min(deltaCol, (detCols - 1) - maxCol); + const next = [ + { row: drag.p0.row + deltaRow, col: drag.p0.col + deltaCol }, + { row: drag.p1.row + deltaRow, col: drag.p1.col + deltaCol }, + ]; + setProfileLine(next); + setProfileData(sampleLineProfile(rawDpDataRef.current, detCols, detRows, next[0].row, next[0].col, next[1].row, next[1].col, profileWidth)); + return; + } + const nextHoveredEndpoint: 0 | 1 | null = d0 <= hitRadius ? 0 : d1 <= hitRadius ? 1 : null; + const nextHoverLine = nextHoveredEndpoint === null && pointToSegmentDistance(imgX, imgY, p0.col, p0.row, p1.col, p1.row) <= hitRadius; + setHoveredDpProfileEndpoint(nextHoveredEndpoint); + setIsHoveringDpProfileLine(nextHoverLine); + return; + } else { + if (hoveredDpProfileEndpoint !== null) setHoveredDpProfileEndpoint(null); + if (isHoveringDpProfileLine) setIsHoveringDpProfileLine(false); + } + + // Handle inner resize dragging (annular mode) + if (isDraggingResizeInner) { + if (lockRoi) return; + const dx = Math.abs(imgX - roiCenterCol); + const dy = Math.abs(imgY - roiCenterRow); + const newRadius = Math.sqrt(dx ** 2 + dy ** 2); + // Inner radius must be less than outer radius + setRoiRadiusInner(Math.max(1, Math.min(roiRadius - 1, Math.round(newRadius)))); + return; + } + + // Handle outer resize dragging - use model state center, not local values + if (isDraggingResize) { + if (lockRoi) return; + const dx = Math.abs(imgX - roiCenterCol); + const dy = Math.abs(imgY - roiCenterRow); + if (roiMode === "rect") { + let newW = Math.max(2, Math.round(dx * 2)); + let newH = Math.max(2, Math.round(dy * 2)); + if (e.shiftKey && resizeAspectRef.current != null) { + const aspect = resizeAspectRef.current; + if (newW / newH > aspect) newH = Math.max(2, Math.round(newW / aspect)); + else newW = Math.max(2, Math.round(newH * aspect)); + } + setRoiWidth(newW); + setRoiHeight(newH); + } else { + const newRadius = roiMode === "square" ? Math.max(dx, dy) : Math.sqrt(dx ** 2 + dy ** 2); + // For annular mode, outer radius must be greater than inner radius + const minRadius = roiMode === "annular" ? (roiRadiusInner || 0) + 1 : 1; + setRoiRadius(Math.max(minRadius, Math.round(newRadius))); + } + return; + } + + // Check hover state for resize handles + if (!isDraggingDP) { + if (!lockRoi) { + setIsHoveringResizeInner(isNearResizeHandleInner(imgX, imgY)); + setIsHoveringResize(isNearResizeHandle(imgX, imgY)); + } else { + setIsHoveringResizeInner(false); + setIsHoveringResize(false); + } + return; + } + + if (lockRoi) return; + const centerCol = imgX - dpDragOffsetRef.current.dCol; + const centerRow = imgY - dpDragOffsetRef.current.dRow; + setLocalKCol(centerCol); setLocalKRow(centerRow); + // Use compound roi_center trait [row, col] - single observer fires in Python + const newCol = Math.round(Math.max(0, Math.min(detCols - 1, centerCol))); + const newRow = Math.round(Math.max(0, Math.min(detRows - 1, centerRow))); + model.set("roi_center", [newRow, newCol]); + model.save_changes(); + }; + + const handleDpMouseUp = (e: React.MouseEvent) => { + if (draggingDpProfileEndpoint !== null || isDraggingDpProfileLine) { + setDraggingDpProfileEndpoint(null); + setIsDraggingDpProfileLine(false); + dpProfileDragStartRef.current = null; + dpClickStartRef.current = null; + setIsDraggingDP(false); + setIsDraggingResize(false); + setIsDraggingResizeInner(false); + setHoveredDpProfileEndpoint(null); + setIsHoveringDpProfileLine(false); + return; + } + + // Profile click capture + if (profileActive && dpClickStartRef.current) { + const dx = e.clientX - dpClickStartRef.current.x; + const dy = e.clientY - dpClickStartRef.current.y; + if (Math.sqrt(dx * dx + dy * dy) < 3) { + const canvas = dpOverlayRef.current; + if (canvas && rawDpDataRef.current) { + const rect = canvas.getBoundingClientRect(); + const screenX = (e.clientX - rect.left) * (canvas.width / rect.width); + const screenY = (e.clientY - rect.top) * (canvas.height / rect.height); + const imgCol = (screenX - dpPanX) / dpZoom; + const imgRow = (screenY - dpPanY) / dpZoom; + if (imgCol >= 0 && imgCol < detCols && imgRow >= 0 && imgRow < detRows) { + const pt = { row: imgRow, col: imgCol }; + if (profilePoints.length === 0 || profilePoints.length === 2) { + setProfileLine([pt]); + setProfileData(null); + } else { + const p0 = profilePoints[0]; + setProfileLine([p0, pt]); + setProfileData(sampleLineProfile(rawDpDataRef.current, detCols, detRows, p0.row, p0.col, pt.row, pt.col, profileWidth)); + } + } + } + } + } + dpClickStartRef.current = null; + setIsDraggingDP(false); setIsDraggingResize(false); setIsDraggingResizeInner(false); + setDraggingDpProfileEndpoint(null); + setIsDraggingDpProfileLine(false); + setHoveredDpProfileEndpoint(null); + setIsHoveringDpProfileLine(false); + dpProfileDragStartRef.current = null; + }; + const handleDpMouseLeave = () => { + dpClickStartRef.current = null; + setIsDraggingDP(false); setIsDraggingResize(false); setIsDraggingResizeInner(false); + setDraggingDpProfileEndpoint(null); + setIsDraggingDpProfileLine(false); + setHoveredDpProfileEndpoint(null); + setIsHoveringDpProfileLine(false); + dpProfileDragStartRef.current = null; + setIsHoveringResize(false); setIsHoveringResizeInner(false); + setCursorInfo(prev => prev?.panel === "DP" ? null : prev); + }; + const handleDpDoubleClick = () => { + if (lockView) return; + setDpZoom(1); + setDpPanX(0); + setDpPanY(0); + }; + + const handleViMouseDown = (e: React.MouseEvent) => { + if (viProfileActive && lockProfile) return; + const canvas = virtualOverlayRef.current; + if (!canvas) return; + const rect = canvas.getBoundingClientRect(); + const screenX = (e.clientX - rect.left) * (canvas.width / rect.width); + const screenY = (e.clientY - rect.top) * (canvas.height / rect.height); + const imgX = (screenY - viPanY) / viZoom; + const imgY = (screenX - viPanX) / viZoom; + + // VI Profile mode - click to set points + if (viProfileActive) { + viClickStartRef.current = { x: screenX, y: screenY }; + if (viProfilePoints.length === 2) { + const p0 = viProfilePoints[0]; + const p1 = viProfilePoints[1]; + const hitRadius = 10 / viZoom; + const d0 = Math.sqrt((imgY - p0.col) ** 2 + (imgX - p0.row) ** 2); + const d1 = Math.sqrt((imgY - p1.col) ** 2 + (imgX - p1.row) ** 2); + if (d0 <= hitRadius || d1 <= hitRadius) { + setDraggingViProfileEndpoint(d0 <= d1 ? 0 : 1); + setIsDraggingVI(false); + return; + } + if (pointToSegmentDistance(imgY, imgX, p0.col, p0.row, p1.col, p1.row) <= hitRadius) { + setIsDraggingViProfileLine(true); + viProfileDragStartRef.current = { + row: imgX, + col: imgY, + p0: { row: p0.row, col: p0.col }, + p1: { row: p1.row, col: p1.col }, + }; + setIsDraggingVI(false); + return; + } + } + return; + } + + // Check if VI ROI mode is active - same logic as DP + if (viRoiMode && viRoiMode !== "off") { + if (lockRoi) return; + // Check if clicking on resize handle + if (isNearViRoiResizeHandle(imgX, imgY)) { + setIsDraggingViRoiResize(true); + return; + } + + // Grab-and-drag if clicking inside VI ROI, otherwise teleport + setIsDraggingViRoi(true); + if (isInsideViRoi(imgX, imgY)) { + viRoiDragOffsetRef.current = { dRow: imgX - localViRoiCenterRow, dCol: imgY - localViRoiCenterCol }; + } else { + viRoiDragOffsetRef.current = { dRow: 0, dCol: 0 }; + setLocalViRoiCenterRow(imgX); + setLocalViRoiCenterCol(imgY); + setViRoiCenterRow(Math.round(Math.max(0, Math.min(shapeRows - 1, imgX)))); + setViRoiCenterCol(Math.round(Math.max(0, Math.min(shapeCols - 1, imgY)))); + } + return; + } + + // Regular position selection (when ROI is off) + if (lockNavigation || lockVirtual) return; + setIsDraggingVI(true); + setLocalPosRow(imgX); setLocalPosCol(imgY); + // Batch X and Y updates into a single sync + const newX = Math.round(Math.max(0, Math.min(shapeRows - 1, imgX))); + const newY = Math.round(Math.max(0, Math.min(shapeCols - 1, imgY))); + model.set("pos_row", newX); + model.set("pos_col", newY); + model.save_changes(); + }; + + const handleViMouseMove = (e: React.MouseEvent) => { + const canvas = virtualOverlayRef.current; + if (!canvas) return; + const rect = canvas.getBoundingClientRect(); + const screenX = (e.clientX - rect.left) * (canvas.width / rect.width); + const screenY = (e.clientY - rect.top) * (canvas.height / rect.height); + const imgX = (screenY - viPanY) / viZoom; + const imgY = (screenX - viPanX) / viZoom; + + // Fast path: skip cursor readout during any active drag — avoids setCursorInfo re-renders + const anyViDrag = isDraggingVI || isDraggingViRoi || isDraggingViRoiResize + || draggingViProfileEndpoint !== null || isDraggingViProfileLine; + + // Cursor readout: look up raw VI value at pixel position + // imgX = row, imgY = col (swapped coordinate convention) + if (!anyViDrag) { + const pxRow = Math.floor(imgX); + const pxCol = Math.floor(imgY); + if (pxRow >= 0 && pxRow < shapeRows && pxCol >= 0 && pxCol < shapeCols && rawVirtualImageRef.current) { + const raw = rawVirtualImageRef.current; + setCursorInfo({ row: pxRow, col: pxCol, value: raw[pxRow * shapeCols + pxCol], panel: "VI" }); + } else { + setCursorInfo(prev => prev?.panel === "VI" ? null : prev); + } + } + + if (viProfileActive && lockProfile) return; + + if (viProfileActive && viProfilePoints.length === 2) { + const p0 = viProfilePoints[0]; + const p1 = viProfilePoints[1]; + const hitRadius = 10 / viZoom; + const d0 = Math.sqrt((imgY - p0.col) ** 2 + (imgX - p0.row) ** 2); + const d1 = Math.sqrt((imgY - p1.col) ** 2 + (imgX - p1.row) ** 2); + if (draggingViProfileEndpoint !== null) { + const clampedRow = Math.max(0, Math.min(shapeRows - 1, imgX)); + const clampedCol = Math.max(0, Math.min(shapeCols - 1, imgY)); + const next = [ + draggingViProfileEndpoint === 0 ? { row: clampedRow, col: clampedCol } : viProfilePoints[0], + draggingViProfileEndpoint === 1 ? { row: clampedRow, col: clampedCol } : viProfilePoints[1], + ]; + setViProfilePoints(next); + return; + } + if (isDraggingViProfileLine && viProfileDragStartRef.current) { + const drag = viProfileDragStartRef.current; + let deltaRow = imgX - drag.row; + let deltaCol = imgY - drag.col; + const minRow = Math.min(drag.p0.row, drag.p1.row); + const maxRow = Math.max(drag.p0.row, drag.p1.row); + const minCol = Math.min(drag.p0.col, drag.p1.col); + const maxCol = Math.max(drag.p0.col, drag.p1.col); + deltaRow = Math.max(deltaRow, -minRow); + deltaRow = Math.min(deltaRow, (shapeRows - 1) - maxRow); + deltaCol = Math.max(deltaCol, -minCol); + deltaCol = Math.min(deltaCol, (shapeCols - 1) - maxCol); + const next = [ + { row: drag.p0.row + deltaRow, col: drag.p0.col + deltaCol }, + { row: drag.p1.row + deltaRow, col: drag.p1.col + deltaCol }, + ]; + setViProfilePoints(next); + return; + } + const nextHoveredEndpoint: 0 | 1 | null = d0 <= hitRadius ? 0 : d1 <= hitRadius ? 1 : null; + const nextHoverLine = nextHoveredEndpoint === null && pointToSegmentDistance(imgY, imgX, p0.col, p0.row, p1.col, p1.row) <= hitRadius; + setHoveredViProfileEndpoint(nextHoveredEndpoint); + setIsHoveringViProfileLine(nextHoverLine); + return; + } else { + if (hoveredViProfileEndpoint !== null) setHoveredViProfileEndpoint(null); + if (isHoveringViProfileLine) setIsHoveringViProfileLine(false); + } + + // Handle VI ROI resize dragging (same pattern as DP) + if (isDraggingViRoiResize) { + if (lockRoi) return; + const dx = Math.abs(imgX - localViRoiCenterRow); + const dy = Math.abs(imgY - localViRoiCenterCol); + if (viRoiMode === "rect") { + setViRoiWidth(Math.max(2, Math.round(dy * 2))); + setViRoiHeight(Math.max(2, Math.round(dx * 2))); + } else if (viRoiMode === "square") { + const newHalfSize = Math.max(dx, dy); + setViRoiRadius(Math.max(1, Math.round(newHalfSize))); + } else { + // circle + const newRadius = Math.sqrt(dx ** 2 + dy ** 2); + setViRoiRadius(Math.max(1, Math.round(newRadius))); + } + return; + } + + // Check hover state for resize handles (same as DP) + if (!isDraggingViRoi) { + if (!lockRoi) { + setIsHoveringViRoiResize(isNearViRoiResizeHandle(imgX, imgY)); + } else { + setIsHoveringViRoiResize(false); + } + if (viRoiMode && viRoiMode !== "off") return; // Don't update position when ROI active + } + + // Handle VI ROI center dragging (same as DP — with offset) + if (isDraggingViRoi) { + if (lockRoi) return; + const centerRow = imgX - viRoiDragOffsetRef.current.dRow; + const centerCol = imgY - viRoiDragOffsetRef.current.dCol; + setLocalViRoiCenterRow(centerRow); + setLocalViRoiCenterCol(centerCol); + // Batch VI ROI center updates + const newViX = Math.round(Math.max(0, Math.min(shapeRows - 1, centerRow))); + const newViY = Math.round(Math.max(0, Math.min(shapeCols - 1, centerCol))); + model.set("vi_roi_center_row", newViX); + model.set("vi_roi_center_col", newViY); + model.save_changes(); + return; + } + + // Handle regular position dragging (when ROI is off) + if (!isDraggingVI) return; + if (lockNavigation || lockVirtual) return; + setLocalPosRow(imgX); setLocalPosCol(imgY); + // Batch position updates into a single sync + const newX = Math.round(Math.max(0, Math.min(shapeRows - 1, imgX))); + const newY = Math.round(Math.max(0, Math.min(shapeCols - 1, imgY))); + model.set("pos_row", newX); + model.set("pos_col", newY); + model.save_changes(); + }; + + const handleViMouseUp = (e: React.MouseEvent) => { + if (draggingViProfileEndpoint !== null || isDraggingViProfileLine) { + setDraggingViProfileEndpoint(null); + setIsDraggingViProfileLine(false); + viProfileDragStartRef.current = null; + viClickStartRef.current = null; + setIsDraggingVI(false); + setIsDraggingViRoi(false); + setIsDraggingViRoiResize(false); + setHoveredViProfileEndpoint(null); + setIsHoveringViProfileLine(false); + return; + } + + // VI Profile mode - complete point selection + if (viProfileActive && viClickStartRef.current) { + const canvas = virtualOverlayRef.current; + if (canvas) { + const rect = canvas.getBoundingClientRect(); + const endX = (e.clientX - rect.left) * (canvas.width / rect.width); + const endY = (e.clientY - rect.top) * (canvas.height / rect.height); + const dx = endX - viClickStartRef.current.x; + const dy = endY - viClickStartRef.current.y; + const wasDrag = Math.sqrt(dx * dx + dy * dy) > 3; + + if (!wasDrag) { + // Click to add point + const imgX = (endY - viPanY) / viZoom; + const imgY = (endX - viPanX) / viZoom; + const pt = { row: Math.round(Math.max(0, Math.min(shapeRows - 1, imgX))), col: Math.round(Math.max(0, Math.min(shapeCols - 1, imgY))) }; + if (viProfilePoints.length < 2) { + setViProfilePoints([...viProfilePoints, pt]); + } else { + setViProfilePoints([pt]); + } + } + } + viClickStartRef.current = null; + } + + setDraggingViProfileEndpoint(null); + setIsDraggingViProfileLine(false); + setHoveredViProfileEndpoint(null); + setIsHoveringViProfileLine(false); + viProfileDragStartRef.current = null; + setIsDraggingVI(false); + setIsDraggingViRoi(false); + setIsDraggingViRoiResize(false); + }; + const handleViMouseLeave = () => { + viClickStartRef.current = null; + setDraggingViProfileEndpoint(null); + setIsDraggingViProfileLine(false); + setHoveredViProfileEndpoint(null); + setIsHoveringViProfileLine(false); + viProfileDragStartRef.current = null; + setIsDraggingVI(false); + setIsDraggingViRoi(false); + setIsDraggingViRoiResize(false); + setIsHoveringViRoiResize(false); + setCursorInfo(prev => prev?.panel === "VI" ? null : prev); + }; + const handleViDoubleClick = () => { + if (lockView || lockVirtual) return; + setViZoom(1); + setViPanX(0); + setViPanY(0); + }; + const handleFftDoubleClick = () => { + if (lockView || lockFft) return; + setFftZoom(1); + setFftPanX(0); + setFftPanY(0); + setFftClickInfo(null); + }; + + // FFT drag-to-pan handlers + const handleFftMouseDown = (e: React.MouseEvent) => { + if (lockView || lockFft) return; + fftClickStartRef.current = { x: e.clientX, y: e.clientY }; + setIsDraggingFFT(true); + setFftDragStart({ x: e.clientX, y: e.clientY, panX: fftPanX, panY: fftPanY }); + }; + + const handleFftMouseMove = (e: React.MouseEvent) => { + if (lockView || lockFft) return; + if (!isDraggingFFT || !fftDragStart) return; + const canvas = fftOverlayRef.current; + if (!canvas) return; + const rect = canvas.getBoundingClientRect(); + const scaleX = canvas.width / rect.width; + const scaleY = canvas.height / rect.height; + const dx = (e.clientX - fftDragStart.x) * scaleX; + const dy = (e.clientY - fftDragStart.y) * scaleY; + setFftPanX(fftDragStart.panX + dx); + setFftPanY(fftDragStart.panY + dy); + }; + + const handleFftMouseUp = (e: React.MouseEvent) => { + // Click detection for d-spacing measurement + if (fftClickStartRef.current) { + const dx = e.clientX - fftClickStartRef.current.x; + const dy = e.clientY - fftClickStartRef.current.y; + if (Math.sqrt(dx * dx + dy * dy) < 3) { + // Convert screen coords to FFT image coords + const canvas = fftOverlayRef.current; + if (canvas) { + const rect = canvas.getBoundingClientRect(); + const scaleX = canvas.width / rect.width; + const scaleY = canvas.height / rect.height; + const canvasX = (e.clientX - rect.left) * scaleX; + const canvasY = (e.clientY - rect.top) * scaleY; + const fftW = fftCropDims?.fftWidth ?? shapeCols; + const fftH = fftCropDims?.fftHeight ?? shapeRows; + // Reverse the zoom/pan transform: canvas coords -> image coords + // The FFT render uses: ctx.translate(fftPanX, fftPanY); ctx.scale(fftZoom, fftZoom); ctx.drawImage(offscreen, 0, 0) + let imgCol = (canvasX - fftPanX) / fftZoom; + let imgRow = (canvasY - fftPanY) / fftZoom; + // Bounds check + if (imgCol >= 0 && imgCol < fftW && imgRow >= 0 && imgRow < fftH) { + // Snap to nearest peak in FFT magnitude + if (fftMagCacheRef.current) { + const snapped = findFFTPeak(fftMagCacheRef.current, fftW, fftH, imgCol, imgRow, FFT_SNAP_RADIUS); + imgCol = snapped.col; + imgRow = snapped.row; + } + const halfW = Math.floor(fftW / 2); + const halfH = Math.floor(fftH / 2); + const dcol = imgCol - halfW; + const drow = imgRow - halfH; + const distPx = Math.sqrt(dcol * dcol + drow * drow); + if (distPx < 1) { + setFftClickInfo(null); // Clicked on DC center + } else { + let spatialFreq: number | null = null; + let dSpacing: number | null = null; + if (pixelSize > 0) { + const paddedW = nextPow2(fftW); + const paddedH = nextPow2(fftH); + const binC = ((Math.round(imgCol) - halfW) % fftW + fftW) % fftW; + const binR = ((Math.round(imgRow) - halfH) % fftH + fftH) % fftH; + const freqC = binC <= paddedW / 2 ? binC / (paddedW * pixelSize) : (binC - paddedW) / (paddedW * pixelSize); + const freqR = binR <= paddedH / 2 ? binR / (paddedH * pixelSize) : (binR - paddedH) / (paddedH * pixelSize); + spatialFreq = Math.sqrt(freqC * freqC + freqR * freqR); + dSpacing = spatialFreq > 0 ? 1 / spatialFreq : null; + } + setFftClickInfo({ row: imgRow, col: imgCol, distPx, spatialFreq, dSpacing }); + } + } + } + } + fftClickStartRef.current = null; + } + setIsDraggingFFT(false); + setFftDragStart(null); + }; + const handleFftMouseLeave = () => { fftClickStartRef.current = null; setIsDraggingFFT(false); setFftDragStart(null); }; + + // ── Canvas resize handlers ── + const handleCanvasResizeStart = (e: React.MouseEvent) => { + if (lockView) return; + e.stopPropagation(); + e.preventDefault(); + setIsResizingCanvas(true); + setResizeCanvasStart({ x: e.clientX, y: e.clientY, size: canvasSize }); + }; + + React.useEffect(() => { + if (!isResizingCanvas) return; + let rafId = 0; + let latestSize = resizeCanvasStart ? resizeCanvasStart.size : canvasSize; + const handleMouseMove = (e: MouseEvent) => { + if (!resizeCanvasStart) return; + const delta = Math.max(e.clientX - resizeCanvasStart.x, e.clientY - resizeCanvasStart.y); + latestSize = Math.max(CANVAS_SIZE, resizeCanvasStart.size + delta); + if (!rafId) { + rafId = requestAnimationFrame(() => { + rafId = 0; + setCanvasSize(latestSize); + }); + } + }; + const handleMouseUp = () => { + cancelAnimationFrame(rafId); + setCanvasSize(latestSize); + setIsResizingCanvas(false); + setResizeCanvasStart(null); + }; + document.addEventListener("mousemove", handleMouseMove); + document.addEventListener("mouseup", handleMouseUp); + return () => { + cancelAnimationFrame(rafId); + document.removeEventListener("mousemove", handleMouseMove); + document.removeEventListener("mouseup", handleMouseUp); + }; + }, [isResizingCanvas, resizeCanvasStart]); + + // ───────────────────────────────────────────────────────────────────────── + // Render + // ───────────────────────────────────────────────────────────────────────── + + // Export DP handler + const handleExportDP = async () => { + if (lockExport) return; + const timestamp = new Date().toISOString().replace(/[:.]/g, '-').slice(0, 19); + const zip = new JSZip(); + const metadata = { + metadata_version: "1.0", + widget_name: "Show4DSTEM", + widget_version: widgetVersion || "unknown", + exported_at: new Date().toISOString(), + view: "diffraction", + format: "zip", + export_kind: "single_view_png_zip", + position: { row: posRow, col: posCol }, + frame_idx: frameIdx, + n_frames: nFrames, + scan_shape: { rows: shapeRows, cols: shapeCols }, + detector_shape: { rows: detRows, cols: detCols }, + roi: { + active: roiMode !== "off", + mode: roiMode, + center_row: roiCenterRow, + center_col: roiCenterCol, + radius: roiRadius, + radius_inner: roiRadiusInner, + width: roiWidth, + height: roiHeight, + }, + vi_roi: { + mode: viRoiMode, + center_row: viRoiCenterRow, + center_col: viRoiCenterCol, + radius: viRoiRadius, + width: viRoiWidth, + height: viRoiHeight, + }, + calibration: { + pixel_size_angstrom: pixelSize, + pixel_size_unit: "Å/px", + k_pixel_size: kPixelSize, + k_pixel_size_unit: kCalibrated ? "mrad/px" : "px/px", + k_calibrated: kCalibrated, + center_row: centerRow, + center_col: centerCol, + bf_radius: bfRadius, + }, + display: { + diffraction: { + colormap: dpColormap, + scale_mode: dpScaleMode, + vmin_pct: dpVminPct, + vmax_pct: dpVmaxPct, + }, + }, + }; + zip.file("metadata.json", JSON.stringify(metadata, null, 2)); + const canvasToBlob = (canvas: HTMLCanvasElement): Promise => new Promise((resolve) => canvas.toBlob((blob) => resolve(blob!), 'image/png')); + if (dpCanvasRef.current) zip.file("diffraction_pattern.png", await canvasToBlob(dpCanvasRef.current)); + const zipBlob = await zip.generateAsync({ type: "blob" }); + downloadBlob(zipBlob, `dp_export_${timestamp}.zip`); + }; + + // Export VI handler + const handleExportVI = async () => { + if (lockExport) return; + const timestamp = new Date().toISOString().replace(/[:.]/g, '-').slice(0, 19); + const zip = new JSZip(); + const metadata = { + metadata_version: "1.0", + widget_name: "Show4DSTEM", + widget_version: widgetVersion || "unknown", + exported_at: new Date().toISOString(), + view: "all", + format: "zip", + export_kind: "multi_panel_png_zip", + position: { row: posRow, col: posCol }, + frame_idx: frameIdx, + n_frames: nFrames, + scan_shape: { rows: shapeRows, cols: shapeCols }, + detector_shape: { rows: detRows, cols: detCols }, + roi: { + active: roiMode !== "off", + mode: roiMode, + center_row: roiCenterRow, + center_col: roiCenterCol, + radius: roiRadius, + radius_inner: roiRadiusInner, + width: roiWidth, + height: roiHeight, + }, + vi_roi: { + mode: viRoiMode, + center_row: viRoiCenterRow, + center_col: viRoiCenterCol, + radius: viRoiRadius, + width: viRoiWidth, + height: viRoiHeight, + }, + calibration: { + pixel_size_angstrom: pixelSize, + pixel_size_unit: "Å/px", + k_pixel_size: kPixelSize, + k_pixel_size_unit: kCalibrated ? "mrad/px" : "px/px", + k_calibrated: kCalibrated, + center_row: centerRow, + center_col: centerCol, + bf_radius: bfRadius, + }, + display: { + diffraction: { + colormap: dpColormap, + scale_mode: dpScaleMode, + vmin_pct: dpVminPct, + vmax_pct: dpVmaxPct, + }, + virtual: { + colormap: viColormap, + scale_mode: viScaleMode, + vmin_pct: viVminPct, + vmax_pct: viVmaxPct, + }, + fft: { + colormap: fftColormap, + scale_mode: fftScaleMode, + auto: fftAuto, + vmin_pct: fftVminPct, + vmax_pct: fftVmaxPct, + }, + }, + }; + zip.file("metadata.json", JSON.stringify(metadata, null, 2)); + const canvasToBlob = (canvas: HTMLCanvasElement): Promise => new Promise((resolve) => canvas.toBlob((blob) => resolve(blob!), 'image/png')); + if (virtualCanvasRef.current) zip.file("virtual_image.png", await canvasToBlob(virtualCanvasRef.current)); + if (dpCanvasRef.current) zip.file("diffraction_pattern.png", await canvasToBlob(dpCanvasRef.current)); + if (fftCanvasRef.current) zip.file("fft.png", await canvasToBlob(fftCanvasRef.current)); + const zipBlob = await zip.generateAsync({ type: "blob" }); + downloadBlob(zipBlob, `4dstem_export_${timestamp}.zip`); + }; + + // ── DP Figure Export ── + const handleDpExportFigure = (withColorbar: boolean) => { + if (lockExport) return; + setDpExportAnchor(null); + const frameData = rawDpDataRef.current; + if (!frameData) return; + const processed = dpScaleMode === "log" ? applyLogScale(frameData) : frameData; + const lut = COLORMAPS[dpColormap] || COLORMAPS.inferno; + const { min: dMin, max: dMax } = findDataRange(processed); + let vmin: number, vmax: number; + if (traitDpVmin != null && traitDpVmax != null) { + if (dpScaleMode === "log") { + vmin = Math.log1p(Math.max(traitDpVmin, 0)); + vmax = Math.log1p(Math.max(traitDpVmax, 0)); + } else if (dpScaleMode === "power") { + vmin = Math.pow(Math.max(traitDpVmin, 0), dpPowerExp); + vmax = Math.pow(Math.max(traitDpVmax, 0), dpPowerExp); + } else { + vmin = traitDpVmin; + vmax = traitDpVmax; + } + } else { + ({ vmin, vmax } = sliderRange(dMin, dMax, dpVminPct, dpVmaxPct)); + } + const offscreen = renderToOffscreen(processed, detCols, detRows, lut, vmin, vmax); + if (!offscreen) return; + const kPxAngstrom = kPixelSize > 0 && kCalibrated ? kPixelSize : 0; + const figCanvas = exportFigure({ + imageCanvas: offscreen, + title: `DP at (${posRow}, ${posCol})`, + lut, + vmin, + vmax, + logScale: dpScaleMode === "log", + pixelSize: kPxAngstrom > 0 ? kPxAngstrom : undefined, + showColorbar: withColorbar, + showScaleBar: kPxAngstrom > 0, + }); + canvasToPDF(figCanvas).then((blob) => downloadBlob(blob, "show4dstem_dp_figure.pdf")).catch(console.error); + }; + + const handleDpExportPng = () => { + if (lockExport) return; + setDpExportAnchor(null); + if (!dpCanvasRef.current) return; + dpCanvasRef.current.toBlob((b) => { if (b) downloadBlob(b, "show4dstem_dp.png"); }, "image/png"); + }; + + const handleDpExportGif = () => { + if (lockExport) return; + setDpExportAnchor(null); + setExporting(true); + setGifExportRequested(true); + }; + + // ── VI Figure Export ── + const handleViExportFigure = (withColorbar: boolean) => { + if (lockExport) return; + setViExportAnchor(null); + if (!virtualCanvasRef.current) return; + const viCanvas = virtualCanvasRef.current; + const pixelSizeAngstrom = pixelSize > 0 ? pixelSize : 0; + const figCanvas = exportFigure({ + imageCanvas: viCanvas, + title: "Virtual Image", + showColorbar: withColorbar, + showScaleBar: pixelSizeAngstrom > 0, + pixelSize: pixelSizeAngstrom > 0 ? pixelSizeAngstrom : undefined, + }); + canvasToPDF(figCanvas).then((blob) => downloadBlob(blob, "show4dstem_vi_figure.pdf")).catch(console.error); + }; + + const handleViExportPng = () => { + if (lockExport) return; + setViExportAnchor(null); + if (!virtualCanvasRef.current) return; + virtualCanvasRef.current.toBlob((b) => { if (b) downloadBlob(b, "show4dstem_vi.png"); }, "image/png"); + }; + + // Download GIF when data arrives from Python + React.useEffect(() => { + if (!gifData || gifData.byteLength === 0) return; + downloadDataView(gifData, "show4dstem_dp_animation.gif", "image/gif"); + const metaText = (gifMetadataJson || "").trim(); + if (metaText) { + downloadBlob(new Blob([metaText], { type: "application/json" }), "show4dstem_dp_animation.json"); + } + setExporting(false); + }, [gifData, gifMetadataJson]); + + + // Theme-aware select style + const themedSelect = { + ...controlPanel.select, + bgcolor: themeColors.controlBg, + color: themeColors.text, + "& .MuiSelect-select": { py: 0.5 }, + "& .MuiOutlinedInput-notchedOutline": { borderColor: themeColors.border }, + "&:hover .MuiOutlinedInput-notchedOutline": { borderColor: themeColors.accent }, + }; + + const themedMenuProps = { + ...upwardMenuProps, + PaperProps: { sx: { bgcolor: themeColors.controlBg, color: themeColors.text, border: `1px solid ${themeColors.border}` } }, + }; + + const keyboardShortcutItems: [string, string][] = [ + ["↑ / ↓", "Move scan row"], + ["← / →", "Move scan col"], + ["Shift+Arrows", "Move ×10"], + ...(nFrames > 1 ? [["[ / ]", `Prev / next ${frameDimLabel.toLowerCase()}`] as [string, string]] : []), + ["Space", "Play / pause"], + ["R", "Reset all zoom/pan"], + ["Esc", "Release keyboard focus"], + ["Scroll", "Zoom"], + ["Dbl-click", "Reset view"], + ]; + + return ( + + {/* HEADER */} + + {title || "4D-STEM Explorer"} + {nFrames > 1 && ({frameLabels && frameLabels.length > frameIdx ? frameLabels[frameIdx] : `${frameDimLabel} ${frameIdx + 1}/${nFrames}`})} + + Controls + DP: Diffraction pattern I(kx,ky) at scan position. Drag to move ROI center. + Detector: ROI mask shape — defines which DP pixels are integrated for the virtual image. + BF/ABF/ADF: Preset detector configurations (bright-field, annular bright-field, annular dark-field). + Image: Virtual image — integrated intensity within detector ROI at each scan position. + FFT: Spatial frequency content of the virtual image. Auto masks DC + clips to 99.9th percentile. + Profile: Click two points on DP to draw a line intensity profile. + {nFrames > 1 && <> + Frame Playback ({frameDimLabel}) + Loop: Loop playback. Bounce: Ping-pong — alternates forward and reverse. + FPS: Adjust playback speed (1–30 frames per second). + } + Keyboard + + } theme={themeInfo.theme} /> + + + + {/* MAIN CONTENT: DP | VI | FFT (three columns when FFT shown) */} + + {/* LEFT COLUMN: DP Panel */} + + {/* DP Header */} + + + DP at ({Math.round(localPosRow)}, {Math.round(localPosCol)}) + {!hideRoi && k: ({Math.round(localKRow)}, {Math.round(localKCol)})} + + + {!hideProfile && ( + <> + Profile: + { + if (lockProfile) return; + const on = e.target.checked; + setProfileActive(on); + if (!on) { + setProfileLine([]); + setProfileData(null); + setHoveredDpProfileEndpoint(null); + setIsHoveringDpProfileLine(false); + } + }} disabled={lockProfile} size="small" sx={switchStyles.small} /> + + )} + {!hideView && ( + + )} + {!hideExport && ( + + )} + {!hideExport && ( + + )} + {!hideExport && ( + setDpExportAnchor(null)} anchorOrigin={{ vertical: "bottom", horizontal: "left" }} transformOrigin={{ vertical: "top", horizontal: "left" }} sx={{ zIndex: 9999 }}> + handleDpExportFigure(true)} sx={{ fontSize: 12 }}>PDF + colorbar + handleDpExportFigure(false)} sx={{ fontSize: 12 }}>PDF + PNG + { if (!lockExport) { setDpExportAnchor(null); handleExportDP(); } }} sx={{ fontSize: 12 }}>ZIP (PNG + metadata) + {pathLength > 0 && GIF (path animation)} + + )} + + + + {/* DP Canvas */} + + + + + {cursorInfo && cursorInfo.panel === "DP" && ( + + + ({cursorInfo.row}, {cursorInfo.col}) {formatNumber(cursorInfo.value)} + + + )} + {!hideView && ( + + )} + + + {/* DP Stats Bar */} + {!hideStats && dpStats && dpStats.length === 4 && ( + + Mean {formatStat(dpStats[0])} + Min {formatStat(dpStats[1])} + Max {formatStat(dpStats[2])} + Std {formatStat(dpStats[3])} + {!hideRoi && ( + <> + + { if (!lockRoi) { setRoiMode("circle"); setRoiRadius(bfRadius || 10); setRoiCenterCol(centerCol); setRoiCenterRow(centerRow); } }} sx={{ color: roiColors.textColor, fontSize: 11, fontWeight: "bold", cursor: lockRoi ? "default" : "pointer", opacity: lockRoi ? 0.6 : 1, "&:hover": { textDecoration: lockRoi ? "none" : "underline" } }}>BF + { if (!lockRoi) { setRoiMode("annular"); setRoiRadiusInner((bfRadius || 10) * 0.5); setRoiRadius(bfRadius || 10); setRoiCenterCol(centerCol); setRoiCenterRow(centerRow); } }} sx={{ color: "#4af", fontSize: 11, fontWeight: "bold", cursor: lockRoi ? "default" : "pointer", opacity: lockRoi ? 0.6 : 1, "&:hover": { textDecoration: lockRoi ? "none" : "underline" } }}>ABF + { if (!lockRoi) { setRoiMode("annular"); setRoiRadiusInner(bfRadius || 10); setRoiRadius(Math.min((bfRadius || 10) * 3, Math.min(detRows, detCols) / 2 - 2)); setRoiCenterCol(centerCol); setRoiCenterRow(centerRow); } }} sx={{ color: "#fa4", fontSize: 11, fontWeight: "bold", cursor: lockRoi ? "default" : "pointer", opacity: lockRoi ? 0.6 : 1, "&:hover": { textDecoration: lockRoi ? "none" : "underline" } }}>ADF + + )} + + )} + + {/* Profile sparkline */} + {profileActive && !hideProfile && ( + + + { + if (lockProfile) return; + setIsResizingProfile(true); + profileResizeStart.current = { startY: e.clientY, startHeight: profileHeight }; + }} + sx={{ width: canvasSize, height: 4, cursor: lockProfile ? "default" : "ns-resize", borderTop: `1px solid ${themeColors.border}`, borderLeft: `1px solid ${themeColors.border}`, borderRight: `1px solid ${themeColors.border}`, borderBottom: `1px solid ${themeColors.border}`, bgcolor: themeColors.controlBg, "&:hover": { bgcolor: lockProfile ? themeColors.controlBg : themeColors.accent } }} + /> + + )} + + {/* DP Controls - two rows with histogram on right */} + {showControls && (!hideRoi || !hideDisplay || !hideHistogram) && ( + + {/* Left: two rows of controls */} + + {/* Row 1: Detector + slider */} + {!hideRoi && ( + + Detector: + + {(roiMode === "circle" || roiMode === "square" || roiMode === "annular") && ( + <> + { + if (lockRoi) return; + if (roiMode === "annular") { + const [inner, outer] = v as number[]; + setRoiRadiusInner(Math.min(inner, outer - 1)); + setRoiRadius(Math.max(outer, inner + 1)); + } else { + const next = Array.isArray(v) ? v[0] : v; + setRoiRadius(next); + } + }} + min={1} + max={Math.min(detRows, detCols) / 2} + size="small" + sx={{ + width: roiMode === "annular" ? 100 : 70, + mx: 1, + "& .MuiSlider-thumb": { width: 14, height: 14 } + }} + /> + + {roiMode === "annular" ? `${Math.round(roiRadiusInner)}-${Math.round(roiRadius)}px` : `${Math.round(roiRadius)}px`} + + + )} + + )} + {/* Row 2: Color + Scale + Colorbar */} + {!hideDisplay && ( + + Color: + + Scale: + + Colorbar: + { if (!lockDisplay) setShowDpColorbar(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + + )} + + {/* Right: Histogram spanning both rows */} + {!hideHistogram && ( + + { if (!lockHistogram) { setDpVminPct(min); setDpVmaxPct(max); } }} width={110} height={58} theme={themeInfo.theme} dataMin={dpGlobalMin} dataMax={dpGlobalMax} /> + + )} + + )} + + + {/* SECOND COLUMN: VI Panel */} + {!hideVirtual && ( + + {/* VI Header */} + + + {shapeRows}×{shapeCols} | {detRows}×{detCols} + + + {!hideFft && ( + <> + FFT: + { if (!lockFft) setShowFft(e.target.checked); }} disabled={lockFft} size="small" sx={switchStyles.small} /> + + )} + {!hideProfile && ( + <> + Profile: + { + if (lockProfile) return; + const on = e.target.checked; + setViProfileActive(on); + if (!on) { + setViProfilePoints([]); + setHoveredViProfileEndpoint(null); + setIsHoveringViProfileLine(false); + } + }} disabled={lockProfile} size="small" sx={switchStyles.small} /> + + )} + {!hideView && ( + + )} + {!hideExport && ( + + )} + {!hideExport && ( + + )} + {!hideExport && ( + setViExportAnchor(null)} anchorOrigin={{ vertical: "bottom", horizontal: "left" }} transformOrigin={{ vertical: "top", horizontal: "left" }} sx={{ zIndex: 9999 }}> + handleViExportFigure(true)} sx={{ fontSize: 12 }}>PDF + colorbar + handleViExportFigure(false)} sx={{ fontSize: 12 }}>PDF + PNG + { if (!lockExport && !lockVirtual) { setViExportAnchor(null); handleExportVI(); } }} sx={{ fontSize: 12 }}>ZIP (all panels + metadata) + + )} + + + + {/* VI Canvas */} + + + + + {cursorInfo && cursorInfo.panel === "VI" && ( + + + ({cursorInfo.row}, {cursorInfo.col}) {formatNumber(cursorInfo.value)} + + + )} + {!hideView && ( + + )} + + + {/* VI Stats Bar */} + {!hideStats && viStats && viStats.length === 4 && ( + + Mean {formatStat(viStats[0])} + Min {formatStat(viStats[1])} + Max {formatStat(viStats[2])} + Std {formatStat(viStats[3])} + + )} + + {/* VI Profile sparkline */} + {viProfileActive && !hideProfile && ( + + + { + if (lockProfile) return; + setIsResizingViProfile(true); + viProfileResizeStart.current = { startY: e.clientY, startHeight: viProfileHeight }; + }} + sx={{ width: viCanvasWidth, height: 4, cursor: lockProfile ? "default" : "ns-resize", borderTop: `1px solid ${themeColors.border}`, borderLeft: `1px solid ${themeColors.border}`, borderRight: `1px solid ${themeColors.border}`, borderBottom: `1px solid ${themeColors.border}`, bgcolor: themeColors.controlBg, "&:hover": { bgcolor: lockProfile ? themeColors.controlBg : themeColors.accent } }} + /> + + )} + + {/* VI Controls - Two rows with histogram on right */} + {showControls && (!hideRoi || !hideDisplay || !hideHistogram) && ( + + {/* Left: Two rows of controls */} + + {/* Row 1: ROI selector */} + {!hideRoi && ( + + ROI: + + {viRoiMode && viRoiMode !== "off" && ( + <> + {(viRoiMode === "circle" || viRoiMode === "square") && ( + <> + { if (!lockRoi) setViRoiRadius(v as number); }} + min={1} + max={Math.min(shapeRows, shapeCols) / 2} + size="small" + sx={{ width: 80, mx: 1 }} + /> + + {Math.round(viRoiRadius || 5)}px + + + )} + {summedDpCount > 0 && ( + + {summedDpCount} pos + + )} + + )} + + )} + {/* Row 2: Color + Scale */} + {!hideDisplay && ( + + Color: + + Scale: + + + )} + + {/* Right: Histogram spanning both rows */} + {!hideHistogram && ( + + { if (!lockHistogram) { setViVminPct(min); setViVmaxPct(max); } }} width={110} height={58} theme={themeInfo.theme} dataMin={viDataMin} dataMax={viDataMax} /> + + )} + + )} + + )} + + {/* THIRD COLUMN: FFT Panel (conditionally shown) */} + {effectiveShowFft && ( + + {/* FFT Header */} + + {roiFftActive && fftCropDims ? `ROI FFT (${fftCropDims.cropWidth}\u00D7${fftCropDims.cropHeight})` : "FFT"} + + {!hideView && ( + + )} + + + + {/* FFT Canvas */} + + + + {!hideView && ( + + )} + + + {/* FFT Stats Bar */} + {!hideStats && fftStats && fftStats.length === 4 && ( + + Mean {formatStat(fftStats[0])} + Min {formatStat(fftStats[1])} + Max {formatStat(fftStats[2])} + Std {formatStat(fftStats[3])} + + )} + + {/* FFT D-spacing readout */} + {fftClickInfo && ( + + + Spot ({fftClickInfo.row.toFixed(1)}, {fftClickInfo.col.toFixed(1)}) + + + dist {fftClickInfo.distPx.toFixed(1)} px + + {fftClickInfo.dSpacing != null && ( + + d = {fftClickInfo.dSpacing >= 10 ? `${(fftClickInfo.dSpacing / 10).toFixed(2)} nm` : `${fftClickInfo.dSpacing.toFixed(2)} \u00C5`} + + )} + {fftClickInfo.spatialFreq != null && ( + + q = {fftClickInfo.spatialFreq.toFixed(4)} {"\u00C5\u207B\u00B9"} + + )} + + )} + + {/* FFT Controls - Two rows with histogram on right */} + {showControls && (!hideDisplay || !hideHistogram) && ( + + {/* Left: Two rows of controls */} + {!hideDisplay && ( + + {/* Row 1: Scale + Clip */} + + Scale: + + Auto: + { if (!lockDisplay && !lockFft) setFftAuto(e.target.checked); }} disabled={lockDisplay || lockFft} size="small" sx={switchStyles.small} /> + {fftCropDims && ( + <> + Win: + { if (!lockDisplay && !lockFft) setFftWindow(e.target.checked); }} disabled={lockDisplay || lockFft} size="small" sx={switchStyles.small} /> + + )} + + {/* Row 2: Color */} + + Color: + + + + )} + {/* Right: Histogram spanning both rows */} + {!hideHistogram && ( + + {fftHistogramData && ( + { if (!lockHistogram && !lockFft) { setFftVminPct(min); setFftVmaxPct(max); } }} width={110} height={58} theme={themeInfo.theme} dataMin={fftDataMin} dataMax={fftDataMax} /> + )} + + )} + + )} + + )} + + + {/* BOTTOM CONTROLS */} + + {/* Frame controls (5D time/tilt series) — matches Show3D playback */} + {showControls && nFrames > 1 && !hidePlayback && !hideFrame && (<> + + {frameDimLabel}: + + { if (!lockFrame && !lockPlayback) { setFrameReverse(true); setFramePlaying(true); } }} sx={{ color: frameReverse && framePlaying ? themeColors.accent : themeColors.textMuted, p: 0.25 }}> + + + { if (!lockFrame && !lockPlayback) setFramePlaying(!framePlaying); }} sx={{ color: themeColors.accent, p: 0.25 }}> + {framePlaying ? : } + + { if (!lockFrame && !lockPlayback) { setFrameReverse(false); setFramePlaying(true); } }} sx={{ color: !frameReverse && framePlaying ? themeColors.accent : themeColors.textMuted, p: 0.25 }}> + + + { if (!lockFrame && !lockPlayback) { setFramePlaying(false); setFrameIdx(0); } }} sx={{ color: themeColors.textMuted, p: 0.25 }}> + + + + { if (!lockFrame && !lockPlayback) { setFramePlaying(false); setFrameIdx(v as number); } }} min={0} max={Math.max(0, nFrames - 1)} size="small" sx={{ flex: 1, minWidth: 60, "& .MuiSlider-thumb": { width: 10, height: 10 } }} /> + {frameLabels && frameLabels.length > frameIdx ? frameLabels[frameIdx] : `${frameIdx + 1}/${nFrames}`} + + + fps + { if (!lockFrame && !lockPlayback) setFrameFps(v as number); }} size="small" sx={{ ...sliderStyles.small, width: 35, flexShrink: 0 }} /> + {Math.round(frameFps)} + Loop + { if (!lockFrame && !lockPlayback) setFrameLoop(!frameLoop); }} disabled={lockFrame || lockPlayback} sx={{ ...switchStyles.small, flexShrink: 0 }} /> + Bounce + { if (!lockFrame && !lockPlayback) setFrameBoomerang(!frameBoomerang); }} disabled={lockFrame || lockPlayback} sx={{ ...switchStyles.small, flexShrink: 0 }} /> + + )} + + {/* Path animation slider */} + {showControls && !hidePlayback && pathLength > 0 && ( + + + { if (!lockPlayback) setPathPlaying(!pathPlaying); }} sx={{ color: themeColors.accent, p: 0.25 }}> + {pathPlaying ? : } + + { if (!lockPlayback) { setPathPlaying(false); setPathIndex(0); } }} sx={{ color: themeColors.textMuted, p: 0.25 }}> + + + + { if (!lockPlayback) { setPathPlaying(false); setPathIndex(v as number); } }} min={0} max={Math.max(0, pathLength - 1)} size="small" sx={{ flex: 1, minWidth: 60, "& .MuiSlider-thumb": { width: 10, height: 10 } }} /> + {pathIndex + 1}/{pathLength} + Loop: + { if (!lockPlayback) { model.set("path_loop", v); model.save_changes(); } }} disabled={lockPlayback} size="small" sx={switchStyles.small} /> + + )} + + ); +} + +export const render = createRender(Show4DSTEM); diff --git a/widget/js/show4dstem/styles.css b/widget/js/show4dstem/styles.css new file mode 100644 index 00000000..61876cde --- /dev/null +++ b/widget/js/show4dstem/styles.css @@ -0,0 +1,5 @@ +/* Theme-aware styles - minimal, let JS handle most theming */ +.show4dstem-root { + border-radius: 2px; + padding: 16px; +} diff --git a/widget/js/stats.ts b/widget/js/stats.ts new file mode 100644 index 00000000..b71c45aa --- /dev/null +++ b/widget/js/stats.ts @@ -0,0 +1,101 @@ +/** Find min/max range of a Float32Array, filtering out NaN and Infinity. */ +export function findDataRange(data: Float32Array): { min: number; max: number } { + let min = Infinity, max = -Infinity; + for (let i = 0; i < data.length; i++) { + const v = data[i]; + if (!isFinite(v)) continue; + if (v < min) min = v; + if (v > max) max = v; + } + // If no finite values found, return zeros + if (min === Infinity) return { min: 0, max: 0 }; + return { min, max }; +} + +/** Apply log1p scale: result[i] = log(1 + max(0, data[i])). Returns a new array. */ +export function applyLogScale(data: Float32Array): Float32Array { + const result = new Float32Array(data.length); + for (let i = 0; i < data.length; i++) { + result[i] = Math.log1p(Math.max(0, data[i])); + } + return result; +} + +/** Apply log1p scale into a pre-allocated buffer. Avoids per-frame allocation. */ +export function applyLogScaleInPlace(data: Float32Array, out: Float32Array): Float32Array { + for (let i = 0; i < data.length; i++) { + out[i] = Math.log1p(Math.max(0, data[i])); + } + return out; +} + +/** Percentile-based clipping using O(n) histogram approach. + * Also returns data min/max so callers can skip a redundant findDataRange scan. */ +export function percentileClip( + data: Float32Array, pLow: number, pHigh: number, +): { vmin: number; vmax: number; min: number; max: number } { + const len = data.length; + if (len === 0) return { vmin: 0, vmax: 0, min: 0, max: 0 }; + + // Pass 1: find min/max + let min = Infinity, max = -Infinity; + for (let i = 0; i < len; i++) { + const v = data[i]; + if (v < min) min = v; + if (v > max) max = v; + } + if (min === max) return { vmin: min, vmax: max, min, max }; + + // Pass 2: build histogram + const NUM_BINS = 1024; + const bins = new Uint32Array(NUM_BINS); + const range = max - min; + const scale = (NUM_BINS - 1) / range; + for (let i = 0; i < len; i++) { + bins[Math.floor((data[i] - min) * scale)]++; + } + + // Walk cumulative histogram to find percentile values + const lowCount = Math.floor(len * (pLow / 100)); + const highCount = Math.ceil(len * (pHigh / 100)); + let cumSum = 0; + let vmin = min, vmax = max; + for (let i = 0; i < NUM_BINS; i++) { + cumSum += bins[i]; + if (cumSum >= lowCount) { vmin = min + (i / (NUM_BINS - 1)) * range; break; } + } + cumSum = 0; + for (let i = 0; i < NUM_BINS; i++) { + cumSum += bins[i]; + if (cumSum >= highCount) { vmax = min + (i / (NUM_BINS - 1)) * range; break; } + } + return { vmin, vmax, min, max }; +} + +/** Compute mean, min, max, and standard deviation of a Float32Array. */ +export function computeStats(data: Float32Array): { mean: number; min: number; max: number; std: number } { + if (data.length === 0) return { mean: 0, min: 0, max: 0, std: 0 }; + let sum = 0, min = Infinity, max = -Infinity; + for (let i = 0; i < data.length; i++) { + const v = data[i]; + sum += v; + if (v < min) min = v; + if (v > max) max = v; + } + const mean = sum / data.length; + let variance = 0; + for (let i = 0; i < data.length; i++) variance += (data[i] - mean) ** 2; + const std = Math.sqrt(variance / data.length); + return { mean, min, max, std }; +} + +/** Convert histogram slider percentages (0-100) to vmin/vmax in data space. */ +export function sliderRange( + dataMin: number, dataMax: number, vminPct: number, vmaxPct: number, +): { vmin: number; vmax: number } { + const range = dataMax - dataMin; + return { + vmin: dataMin + (vminPct / 100) * range, + vmax: dataMin + (vmaxPct / 100) * range, + }; +} diff --git a/widget/js/theme.ts b/widget/js/theme.ts new file mode 100644 index 00000000..f13123d5 --- /dev/null +++ b/widget/js/theme.ts @@ -0,0 +1,149 @@ +/** + * Shared theme detection and color system for all widgets. + * Detects JupyterLab, VS Code, Colab, Classic Jupyter, and OS preferences. + */ + +import { useState, useEffect, useMemo } from "react"; + +// ============================================================================ +// Types +// ============================================================================ +export type Environment = "jupyterlab" | "vscode" | "colab" | "jupyter-classic" | "unknown"; +export type Theme = "light" | "dark"; + +export interface ThemeInfo { + environment: Environment; + theme: Theme; +} + +export interface ThemeColors { + bg: string; + bgAlt: string; + text: string; + textMuted: string; + border: string; + controlBg: string; + accent: string; +} + +// ============================================================================ +// Color palettes +// ============================================================================ +export const DARK_COLORS: ThemeColors = { + bg: "#1e1e1e", + bgAlt: "#1a1a1a", + text: "#e0e0e0", + textMuted: "#888", + border: "#3a3a3a", + controlBg: "#252525", + accent: "#5af", +}; + +export const LIGHT_COLORS: ThemeColors = { + bg: "#ffffff", + bgAlt: "#f5f5f5", + text: "#1e1e1e", + textMuted: "#666", + border: "#ccc", + controlBg: "#f0f0f0", + accent: "#0066cc", +}; + +export function getThemeColors(theme: Theme): ThemeColors { + return theme === "dark" ? DARK_COLORS : LIGHT_COLORS; +} + +// ============================================================================ +// Theme detection +// ============================================================================ + +/** Check if a CSS color string is dark (luminance < 0.5) */ +export function isColorDark(color: string): boolean { + const match = color.match(/rgba?\((\d+),\s*(\d+),\s*(\d+)/); + if (!match) return true; + const [, r, g, b] = match.map(Number); + const luminance = (0.299 * r + 0.587 * g + 0.114 * b) / 255; + return luminance < 0.5; +} + +export function detectTheme(): ThemeInfo { + // 1. JupyterLab - has data-jp-theme-light attribute + const jpThemeLight = document.body.dataset.jpThemeLight; + if (jpThemeLight !== undefined) { + return { + environment: "jupyterlab", + theme: jpThemeLight === "true" ? "light" : "dark", + }; + } + + // 2. VS Code - has vscode-* classes on body or html + const bodyClasses = document.body.className; + const htmlClasses = document.documentElement.className; + if (bodyClasses.includes("vscode-") || htmlClasses.includes("vscode-")) { + const isDark = bodyClasses.includes("vscode-dark") || htmlClasses.includes("vscode-dark"); + return { + environment: "vscode", + theme: isDark ? "dark" : "light", + }; + } + + // 3. Google Colab - has specific markers + if (document.querySelector('colab-shaded-scroller') || document.body.classList.contains('colaboratory')) { + const bg = getComputedStyle(document.body).backgroundColor; + return { + environment: "colab", + theme: isColorDark(bg) ? "dark" : "light", + }; + } + + // 4. Classic Jupyter Notebook - has #notebook element + if (document.getElementById('notebook')) { + const bodyBg = getComputedStyle(document.body).backgroundColor; + return { + environment: "jupyter-classic", + theme: isColorDark(bodyBg) ? "dark" : "light", + }; + } + + // 5. Fallback: check OS preference, then computed background + const prefersDark = window.matchMedia?.('(prefers-color-scheme: dark)')?.matches; + if (prefersDark !== undefined) { + return { + environment: "unknown", + theme: prefersDark ? "dark" : "light", + }; + } + + // Final fallback: check body background luminance + const bg = getComputedStyle(document.body).backgroundColor; + return { + environment: "unknown", + theme: isColorDark(bg) ? "dark" : "light", + }; +} + +// ============================================================================ +// React hook +// ============================================================================ +export function useTheme(): { themeInfo: ThemeInfo; colors: ThemeColors } { + const [themeInfo, setThemeInfo] = useState(() => detectTheme()); + + useEffect(() => { + const mediaQuery = window.matchMedia?.('(prefers-color-scheme: dark)'); + const handleChange = () => setThemeInfo(detectTheme()); + mediaQuery?.addEventListener?.('change', handleChange); + + const observer = new MutationObserver(() => setThemeInfo(detectTheme())); + observer.observe(document.body, { attributes: true, attributeFilter: ['data-jp-theme-light', 'class'] }); + + return () => { + mediaQuery?.removeEventListener?.('change', handleChange); + observer.disconnect(); + }; + }, []); + + // Memoize by theme string so `colors` is referentially stable across renders — + // effects/components that depend on `colors` only re-run when the theme flips. + const colors = useMemo(() => getThemeColors(themeInfo.theme), [themeInfo.theme]); + return { themeInfo, colors }; +} diff --git a/widget/js/tool-parity.ts b/widget/js/tool-parity.ts new file mode 100644 index 00000000..8e318e6c --- /dev/null +++ b/widget/js/tool-parity.ts @@ -0,0 +1,156 @@ +import registryJson from "../src/quantem/widget/tool_parity.json"; + +type ToolInput = string | string[] | null | undefined; + +type WidgetConfig = { + tool_groups: string[]; + aliases?: Record; +}; + +type ControlPreset = { + label: string; + show_groups: string[]; +}; + +type ToolParityRegistry = { + widgets: Record; + control_presets: Record; + viewer_widgets?: string[]; +}; + +const REGISTRY = registryJson as ToolParityRegistry; + +function getWidgetConfig(widgetName: string): WidgetConfig { + const cfg = REGISTRY.widgets[widgetName]; + if (!cfg) { + const supported = Object.keys(REGISTRY.widgets).sort().join(", "); + throw new Error(`Unknown widget '${widgetName}'. Supported widgets: ${supported}.`); + } + return cfg; +} + +function toValues(values: ToolInput): string[] { + if (values == null) return []; + if (typeof values === "string") return [values]; + return [...values]; +} + +function toCanonical(widgetName: string, value: string): string { + const cfg = getWidgetConfig(widgetName); + const aliases = cfg.aliases ?? {}; + const key = value.trim().toLowerCase(); + return aliases[key] ?? key; +} + +export function getWidgetToolGroups(widgetName: string): string[] { + return [...getWidgetConfig(widgetName).tool_groups]; +} + +export function normalizeToolGroups(widgetName: string, values: ToolInput): string[] { + const groups = getWidgetToolGroups(widgetName); + const groupSet = new Set(groups); + const out: string[] = []; + const seen = new Set(); + for (const raw of toValues(values)) { + const canonical = toCanonical(widgetName, String(raw)); + if (!canonical) continue; + if (!groupSet.has(canonical)) { + const supported = groups.map((g) => `"${g}"`).join(", "); + throw new Error(`Unknown tool group '${raw}'. Supported values: ${supported}.`); + } + if (canonical === "all") return ["all"]; + if (!seen.has(canonical)) { + seen.add(canonical); + out.push(canonical); + } + } + return out; +} + +function orderedWithoutAll(widgetName: string, values: Set): string[] { + return getWidgetToolGroups(widgetName).filter((group) => group !== "all" && values.has(group)); +} + +export function expandToolGroups(widgetName: string, values: ToolInput): string[] { + const normalized = normalizeToolGroups(widgetName, values); + if (!normalized.includes("all")) return normalized; + return getWidgetToolGroups(widgetName).filter((group) => group !== "all"); +} + +export function compactToolLabel(key: string): string { + return key + .replace(/_/g, " ") + .replace(/\b\w/g, (m) => m.toUpperCase()); +} + +export function getControlPresetIds(): string[] { + return Object.keys(REGISTRY.control_presets); +} + +export function getControlPresetLabel(presetId: string): string { + const preset = REGISTRY.control_presets[presetId]; + return preset?.label ?? presetId; +} + +export function resolvePresetHiddenTools(widgetName: string, presetId: string): string[] { + const preset = REGISTRY.control_presets[presetId]; + if (!preset) { + const supported = Object.keys(REGISTRY.control_presets).sort().join(", "); + throw new Error(`Unknown control preset '${presetId}'. Supported presets: ${supported}.`); + } + const supportedGroups = getWidgetToolGroups(widgetName).filter((group) => group !== "all"); + if (preset.show_groups.includes("*")) return []; + const show = new Set(preset.show_groups.map((g) => toCanonical(widgetName, g))); + const hidden = supportedGroups.filter((group) => !show.has(group)); + return normalizeToolGroups(widgetName, hidden); +} + +export type ToolVisibilityState = { + hideAll: boolean; + lockAll: boolean; + isHidden: (group: string) => boolean; + isLocked: (group: string) => boolean; + hiddenSet: Set; + disabledSet: Set; +}; + +export function computeToolVisibility( + widgetName: string, + disabledTools: ToolInput, + hiddenTools: ToolInput, +): ToolVisibilityState { + const hidden = normalizeToolGroups(widgetName, hiddenTools); + const disabled = normalizeToolGroups(widgetName, disabledTools); + const hiddenSet = new Set(hidden); + const disabledSet = new Set(disabled); + const hideAll = hiddenSet.has("all"); + const lockAll = hideAll || disabledSet.has("all"); + + const isHidden = (group: string): boolean => { + const canonical = toCanonical(widgetName, group); + if (canonical === "all") return hideAll; + return hideAll || hiddenSet.has(canonical); + }; + + const isLocked = (group: string): boolean => { + const canonical = toCanonical(widgetName, group); + if (canonical === "all") return lockAll; + return lockAll || isHidden(canonical) || disabledSet.has(canonical); + }; + + return { hideAll, lockAll, isHidden, isLocked, hiddenSet, disabledSet }; +} + +export function addToolGroup(widgetName: string, current: ToolInput, group: string): string[] { + const merged = new Set(expandToolGroups(widgetName, current)); + const canonical = toCanonical(widgetName, group); + if (canonical === "all") return ["all"]; + merged.add(canonical); + return orderedWithoutAll(widgetName, merged); +} + +export function removeToolGroup(widgetName: string, current: ToolInput, group: string): string[] { + const merged = new Set(expandToolGroups(widgetName, current)); + merged.delete(toCanonical(widgetName, group)); + return orderedWithoutAll(widgetName, merged); +} diff --git a/widget/js/webgpu-fft.ts b/widget/js/webgpu-fft.ts new file mode 100644 index 00000000..2498b755 --- /dev/null +++ b/widget/js/webgpu-fft.ts @@ -0,0 +1,509 @@ +/// + +/** + * WebGPU FFT — shared 2D FFT with GPU acceleration and CPU fallback. + * Handles non-power-of-2 dimensions via zero-padding. + */ + +// ============================================================================ +// CPU FFT fallback +// ============================================================================ + +export function nextPow2(n: number): number { return Math.pow(2, Math.ceil(Math.log2(n))); } + +function fft1d(real: Float32Array, imag: Float32Array, inverse: boolean = false) { + const n = real.length; + if (n <= 1) return; + let j = 0; + for (let i = 0; i < n - 1; i++) { + if (i < j) { [real[i], real[j]] = [real[j], real[i]]; [imag[i], imag[j]] = [imag[j], imag[i]]; } + let k = n >> 1; + while (k <= j) { j -= k; k >>= 1; } + j += k; + } + const sign = inverse ? 1 : -1; + for (let len = 2; len <= n; len <<= 1) { + const halfLen = len >> 1; + const angle = (sign * 2 * Math.PI) / len; + const wReal = Math.cos(angle), wImag = Math.sin(angle); + for (let i = 0; i < n; i += len) { + let curReal = 1, curImag = 0; + for (let k = 0; k < halfLen; k++) { + const evenIdx = i + k, oddIdx = i + k + halfLen; + const tReal = curReal * real[oddIdx] - curImag * imag[oddIdx]; + const tImag = curReal * imag[oddIdx] + curImag * real[oddIdx]; + real[oddIdx] = real[evenIdx] - tReal; imag[oddIdx] = imag[evenIdx] - tImag; + real[evenIdx] += tReal; imag[evenIdx] += tImag; + const newReal = curReal * wReal - curImag * wImag; + curImag = curReal * wImag + curImag * wReal; curReal = newReal; + } + } + } + if (inverse) { for (let i = 0; i < n; i++) { real[i] /= n; imag[i] /= n; } } +} + +export function fft2d(real: Float32Array, imag: Float32Array, width: number, height: number, inverse: boolean = false) { + const paddedW = nextPow2(width), paddedH = nextPow2(height); + const needsPadding = paddedW !== width || paddedH !== height; + let workReal: Float32Array, workImag: Float32Array; + if (needsPadding) { + workReal = new Float32Array(paddedW * paddedH); workImag = new Float32Array(paddedW * paddedH); + for (let y = 0; y < height; y++) for (let x = 0; x < width; x++) { + workReal[y * paddedW + x] = real[y * width + x]; workImag[y * paddedW + x] = imag[y * width + x]; + } + } else { workReal = real; workImag = imag; } + const rowReal = new Float32Array(paddedW), rowImag = new Float32Array(paddedW); + for (let y = 0; y < paddedH; y++) { + const offset = y * paddedW; + for (let x = 0; x < paddedW; x++) { rowReal[x] = workReal[offset + x]; rowImag[x] = workImag[offset + x]; } + fft1d(rowReal, rowImag, inverse); + for (let x = 0; x < paddedW; x++) { workReal[offset + x] = rowReal[x]; workImag[offset + x] = rowImag[x]; } + } + const colReal = new Float32Array(paddedH), colImag = new Float32Array(paddedH); + for (let x = 0; x < paddedW; x++) { + for (let y = 0; y < paddedH; y++) { colReal[y] = workReal[y * paddedW + x]; colImag[y] = workImag[y * paddedW + x]; } + fft1d(colReal, colImag, inverse); + for (let y = 0; y < paddedH; y++) { workReal[y * paddedW + x] = colReal[y]; workImag[y * paddedW + x] = colImag[y]; } + } + if (needsPadding) { + for (let y = 0; y < height; y++) for (let x = 0; x < width; x++) { + real[y * width + x] = workReal[y * paddedW + x]; imag[y * width + x] = workImag[y * paddedW + x]; + } + } +} + +export function fftshift(data: Float32Array, width: number, height: number): void { + const halfW = width >> 1, halfH = height >> 1; + const temp = new Float32Array(width * height); + for (let y = 0; y < height; y++) for (let x = 0; x < width; x++) { + temp[((y + halfH) % height) * width + ((x + halfW) % width)] = data[y * width + x]; + } + data.set(temp); +} + +// ============================================================================ +// CPU FFT Web Worker — runs fft2d + fftshift + computeMagnitude off main thread +// ============================================================================ + +const FFT_WORKER_CODE = ` +function nextPow2(n) { return Math.pow(2, Math.ceil(Math.log2(n))); } +function fft1d(real, imag, inverse) { + var n = real.length; if (n <= 1) return; + var j = 0; + for (var i = 0; i < n - 1; i++) { + if (i < j) { var t = real[i]; real[i] = real[j]; real[j] = t; t = imag[i]; imag[i] = imag[j]; imag[j] = t; } + var k = n >> 1; while (k <= j) { j -= k; k >>= 1; } j += k; + } + var sign = inverse ? 1 : -1; + for (var len = 2; len <= n; len <<= 1) { + var halfLen = len >> 1, angle = (sign * 2 * Math.PI) / len; + var wR = Math.cos(angle), wI = Math.sin(angle); + for (var i = 0; i < n; i += len) { + var cR = 1, cI = 0; + for (var k = 0; k < halfLen; k++) { + var eI = i + k, oI = i + k + halfLen; + var tR = cR * real[oI] - cI * imag[oI], tI = cR * imag[oI] + cI * real[oI]; + real[oI] = real[eI] - tR; imag[oI] = imag[eI] - tI; + real[eI] += tR; imag[eI] += tI; + var nR = cR * wR - cI * wI; cI = cR * wI + cI * wR; cR = nR; + } + } + } + if (inverse) { for (var i = 0; i < n; i++) { real[i] /= n; imag[i] /= n; } } +} +function fft2d(real, imag, width, height, inverse) { + var pW = nextPow2(width), pH = nextPow2(height), pad = pW !== width || pH !== height; + var wR, wI; + if (pad) { + wR = new Float32Array(pW * pH); wI = new Float32Array(pW * pH); + for (var y = 0; y < height; y++) for (var x = 0; x < width; x++) { wR[y*pW+x] = real[y*width+x]; wI[y*pW+x] = imag[y*width+x]; } + } else { wR = real; wI = imag; } + var rR = new Float32Array(pW), rI = new Float32Array(pW); + for (var y = 0; y < pH; y++) { + var o = y * pW; for (var x = 0; x < pW; x++) { rR[x] = wR[o+x]; rI[x] = wI[o+x]; } + fft1d(rR, rI, inverse); for (var x = 0; x < pW; x++) { wR[o+x] = rR[x]; wI[o+x] = rI[x]; } + } + var cR = new Float32Array(pH), cI = new Float32Array(pH); + for (var x = 0; x < pW; x++) { + for (var y = 0; y < pH; y++) { cR[y] = wR[y*pW+x]; cI[y] = wI[y*pW+x]; } + fft1d(cR, cI, inverse); for (var y = 0; y < pH; y++) { wR[y*pW+x] = cR[y]; wI[y*pW+x] = cI[y]; } + } + if (pad) { for (var y = 0; y < height; y++) for (var x = 0; x < width; x++) { real[y*width+x] = wR[y*pW+x]; imag[y*width+x] = wI[y*pW+x]; } } +} +function fftshift(data, width, height) { + var hW = width >> 1, hH = height >> 1, temp = new Float32Array(width * height); + for (var y = 0; y < height; y++) for (var x = 0; x < width; x++) temp[((y+hH)%height)*width+((x+hW)%width)] = data[y*width+x]; + data.set(temp); +} +self.onmessage = function(e) { + var d = e.data, real = d.real, imag = d.imag, w = d.width, h = d.height; + fft2d(real, imag, w, h, d.inverse); + fftshift(real, w, h); fftshift(imag, w, h); + var n = real.length, mag = new Float32Array(n); + for (var i = 0; i < n; i++) mag[i] = Math.sqrt(real[i]*real[i] + imag[i]*imag[i]); + self.postMessage({ id: d.id, magnitude: mag, real: real, imag: imag }, [mag.buffer, real.buffer, imag.buffer]); +}; +`; + +let _fftWorker: Worker | null = null; +const _fftCallbacks = new Map void>(); +let _fftWorkerId = 0; + +function getFFTWorker(): Worker { + if (!_fftWorker) { + const blob = new Blob([FFT_WORKER_CODE], { type: 'application/javascript' }); + _fftWorker = new Worker(URL.createObjectURL(blob)); + _fftWorker.onmessage = (e: MessageEvent) => { + const cb = _fftCallbacks.get(e.data.id); + if (cb) { + _fftCallbacks.delete(e.data.id); + cb(e.data); + } + }; + } + return _fftWorker; +} + +/** + * CPU FFT in a Web Worker — does fft2d + fftshift + computeMagnitude off main thread. + * Transfers Float32Arrays to the worker (zero-copy) so the main thread is never blocked. + * The input arrays become detached after this call — pass copies if you need to keep them. + */ +export function fft2dAsync( + real: Float32Array, imag: Float32Array, + width: number, height: number, + inverse: boolean = false, +): Promise<{ magnitude: Float32Array; real: Float32Array; imag: Float32Array }> { + const worker = getFFTWorker(); + const id = ++_fftWorkerId; + return new Promise((resolve) => { + _fftCallbacks.set(id, resolve); + worker.postMessage( + { id, real, imag, width, height, inverse }, + [real.buffer, imag.buffer], + ); + }); +} + +// ============================================================================ +// WebGPU FFT — GPU-accelerated 2D FFT +// ============================================================================ + +const FFT_2D_SHADER = /* wgsl */` +fn cmul(a: vec2, b: vec2) -> vec2 { return vec2(a.x*b.x-a.y*b.y, a.x*b.y+a.y*b.x); } +fn twiddle(k: u32, N: u32, inverse: f32) -> vec2 { let angle = inverse * 2.0 * 3.14159265359 * f32(k) / f32(N); return vec2(cos(angle), sin(angle)); } +fn bitReverse(x: u32, log2N: u32) -> u32 { var result: u32 = 0u; var val = x; for (var i: u32 = 0u; i < log2N; i = i + 1u) { result = (result << 1u) | (val & 1u); val = val >> 1u; } return result; } +struct FFT2DParams { width: u32, height: u32, log2Size: u32, stage: u32, inverse: f32, isRowWise: u32, } +@group(0) @binding(0) var params: FFT2DParams; +@group(0) @binding(1) var data: array>; +fn getIndex(row: u32, col: u32) -> u32 { return row * params.width + col; } +@compute @workgroup_size(16, 16) fn bitReverseRows(@builtin(global_invocation_id) gid: vec3) { let row = gid.y; let col = gid.x; if (row >= params.height || col >= params.width) { return; } let rev = bitReverse(col, params.log2Size); if (col < rev) { let idx1 = getIndex(row, col); let idx2 = getIndex(row, rev); let temp = data[idx1]; data[idx1] = data[idx2]; data[idx2] = temp; } } +@compute @workgroup_size(16, 16) fn bitReverseCols(@builtin(global_invocation_id) gid: vec3) { let row = gid.y; let col = gid.x; if (row >= params.height || col >= params.width) { return; } let rev = bitReverse(row, params.log2Size); if (row < rev) { let idx1 = getIndex(row, col); let idx2 = getIndex(rev, col); let temp = data[idx1]; data[idx1] = data[idx2]; data[idx2] = temp; } } +@compute @workgroup_size(16, 16) fn butterflyRows(@builtin(global_invocation_id) gid: vec3) { let row = gid.y; let idx = gid.x; if (row >= params.height || idx >= params.width / 2u) { return; } let stage = params.stage; let halfSize = 1u << stage; let fullSize = halfSize << 1u; let group = idx / halfSize; let pos = idx % halfSize; let col_i = group * fullSize + pos; let col_j = col_i + halfSize; if (col_j >= params.width) { return; } let w = twiddle(pos, fullSize, params.inverse); let i = getIndex(row, col_i); let j = getIndex(row, col_j); let u = data[i]; let t = cmul(w, data[j]); data[i] = u + t; data[j] = u - t; } +@compute @workgroup_size(16, 16) fn butterflyCols(@builtin(global_invocation_id) gid: vec3) { let col = gid.x; let idx = gid.y; if (col >= params.width || idx >= params.height / 2u) { return; } let stage = params.stage; let halfSize = 1u << stage; let fullSize = halfSize << 1u; let group = idx / halfSize; let pos = idx % halfSize; let row_i = group * fullSize + pos; let row_j = row_i + halfSize; if (row_j >= params.height) { return; } let w = twiddle(pos, fullSize, params.inverse); let i = getIndex(row_i, col); let j = getIndex(row_j, col); let u = data[i]; let t = cmul(w, data[j]); data[i] = u + t; data[j] = u - t; } +@compute @workgroup_size(16, 16) fn normalize2D(@builtin(global_invocation_id) gid: vec3) { let row = gid.y; let col = gid.x; if (row >= params.height || col >= params.width) { return; } let idx = getIndex(row, col); let scale = 1.0 / f32(params.width * params.height); data[idx] = data[idx] * scale; }`; + +export class WebGPUFFT { + private device: GPUDevice; + private pipelines2D: { bitReverseRows: GPUComputePipeline; bitReverseCols: GPUComputePipeline; butterflyRows: GPUComputePipeline; butterflyCols: GPUComputePipeline; normalize: GPUComputePipeline } | null = null; + private initialized = false; + constructor(device: GPUDevice) { this.device = device; } + async init(): Promise { + if (this.initialized) return; + const module2D = this.device.createShaderModule({ code: FFT_2D_SHADER }); + this.pipelines2D = { + bitReverseRows: this.device.createComputePipeline({ layout: 'auto', compute: { module: module2D, entryPoint: 'bitReverseRows' } }), + bitReverseCols: this.device.createComputePipeline({ layout: 'auto', compute: { module: module2D, entryPoint: 'bitReverseCols' } }), + butterflyRows: this.device.createComputePipeline({ layout: 'auto', compute: { module: module2D, entryPoint: 'butterflyRows' } }), + butterflyCols: this.device.createComputePipeline({ layout: 'auto', compute: { module: module2D, entryPoint: 'butterflyCols' } }), + normalize: this.device.createComputePipeline({ layout: 'auto', compute: { module: module2D, entryPoint: 'normalize2D' } }) + }; + this.initialized = true; + } + async fft2D(realData: Float32Array, imagData: Float32Array, width: number, height: number, inverse: boolean = false): Promise<{ real: Float32Array, imag: Float32Array }> { + await this.init(); + const paddedWidth = nextPow2(width), paddedHeight = nextPow2(height); + const needsPadding = paddedWidth !== width || paddedHeight !== height; + const log2Width = Math.log2(paddedWidth), log2Height = Math.log2(paddedHeight); + const paddedSize = paddedWidth * paddedHeight, originalSize = width * height; + let workReal: Float32Array, workImag: Float32Array; + if (needsPadding) { + workReal = new Float32Array(paddedSize); workImag = new Float32Array(paddedSize); + for (let y = 0; y < height; y++) for (let x = 0; x < width; x++) { workReal[y * paddedWidth + x] = realData[y * width + x]; workImag[y * paddedWidth + x] = imagData[y * width + x]; } + } else { workReal = realData; workImag = imagData; } + const complexData = new Float32Array(paddedSize * 2); + for (let i = 0; i < paddedSize; i++) { complexData[i * 2] = workReal[i]; complexData[i * 2 + 1] = workImag[i]; } + const dataBuffer = this.device.createBuffer({ size: complexData.byteLength, usage: GPUBufferUsage.STORAGE | GPUBufferUsage.COPY_SRC | GPUBufferUsage.COPY_DST }); + this.device.queue.writeBuffer(dataBuffer, 0, complexData); + const paramsBuffer = this.device.createBuffer({ size: 24, usage: GPUBufferUsage.UNIFORM | GPUBufferUsage.COPY_DST }); + const readBuffer = this.device.createBuffer({ size: complexData.byteLength, usage: GPUBufferUsage.MAP_READ | GPUBufferUsage.COPY_DST }); + const inverseVal = inverse ? 1.0 : -1.0; + const workgroupsX = Math.ceil(paddedWidth / 16), workgroupsY = Math.ceil(paddedHeight / 16); + const runPass = (pipeline: GPUComputePipeline) => { + const bindGroup = this.device.createBindGroup({ layout: pipeline.getBindGroupLayout(0), entries: [{ binding: 0, resource: { buffer: paramsBuffer } }, { binding: 1, resource: { buffer: dataBuffer } }] }); + const encoder = this.device.createCommandEncoder(); const pass = encoder.beginComputePass(); + pass.setPipeline(pipeline); pass.setBindGroup(0, bindGroup); pass.dispatchWorkgroups(workgroupsX, workgroupsY); pass.end(); + this.device.queue.submit([encoder.finish()]); + }; + const params = new ArrayBuffer(24); const paramsU32 = new Uint32Array(params); const paramsF32 = new Float32Array(params); + paramsU32[0] = paddedWidth; paramsU32[1] = paddedHeight; paramsU32[2] = log2Width; paramsU32[3] = 0; paramsF32[4] = inverseVal; paramsU32[5] = 1; + this.device.queue.writeBuffer(paramsBuffer, 0, params); runPass(this.pipelines2D!.bitReverseRows); + for (let stage = 0; stage < log2Width; stage++) { paramsU32[3] = stage; this.device.queue.writeBuffer(paramsBuffer, 0, params); runPass(this.pipelines2D!.butterflyRows); } + paramsU32[2] = log2Height; paramsU32[3] = 0; paramsU32[5] = 0; + this.device.queue.writeBuffer(paramsBuffer, 0, params); runPass(this.pipelines2D!.bitReverseCols); + for (let stage = 0; stage < log2Height; stage++) { paramsU32[3] = stage; this.device.queue.writeBuffer(paramsBuffer, 0, params); runPass(this.pipelines2D!.butterflyCols); } + if (inverse) runPass(this.pipelines2D!.normalize); + const encoder = this.device.createCommandEncoder(); encoder.copyBufferToBuffer(dataBuffer, 0, readBuffer, 0, complexData.byteLength); + this.device.queue.submit([encoder.finish()]); await readBuffer.mapAsync(GPUMapMode.READ); + const result = new Float32Array(readBuffer.getMappedRange().slice(0)); readBuffer.unmap(); + dataBuffer.destroy(); paramsBuffer.destroy(); readBuffer.destroy(); + if (needsPadding) { + const realResult = new Float32Array(originalSize), imagResult = new Float32Array(originalSize); + for (let y = 0; y < height; y++) for (let x = 0; x < width; x++) { realResult[y * width + x] = result[(y * paddedWidth + x) * 2]; imagResult[y * width + x] = result[(y * paddedWidth + x) * 2 + 1]; } + return { real: realResult, imag: imagResult }; + } + const realResult = new Float32Array(paddedSize), imagResult = new Float32Array(paddedSize); + for (let i = 0; i < paddedSize; i++) { realResult[i] = result[i * 2]; imagResult[i] = result[i * 2 + 1]; } + return { real: realResult, imag: imagResult }; + } + /** + * Batched 2D FFT: compute N forward FFTs with pipelined GPU submissions. + * All images must have the same dimensions. Each image gets its own + * submit (required because the params uniform changes per-pass), but + * all readbacks are batched into a single Promise.all at the end. + */ + async fft2DBatch( + images: { real: Float32Array; imag: Float32Array }[], + width: number, height: number, + ): Promise<{ real: Float32Array; imag: Float32Array }[]> { + await this.init(); + const n = images.length; + if (n === 0) return []; + const paddedWidth = nextPow2(width), paddedHeight = nextPow2(height); + const needsPadding = paddedWidth !== width || paddedHeight !== height; + const log2Width = Math.log2(paddedWidth), log2Height = Math.log2(paddedHeight); + const paddedSize = paddedWidth * paddedHeight; + const originalSize = width * height; + const byteSize = paddedSize * 2 * 4; + const workgroupsX = Math.ceil(paddedWidth / 16), workgroupsY = Math.ceil(paddedHeight / 16); + const inverseVal = -1.0; + + // Shared params buffer — safe because we submit per-image + const paramsBuffer = this.device.createBuffer({ size: 24, usage: GPUBufferUsage.UNIFORM | GPUBufferUsage.COPY_DST }); + + const readBuffers: GPUBuffer[] = []; + const dataBuffers: GPUBuffer[] = []; + + // Submit all FFTs — GPU pipelines them internally + for (let i = 0; i < n; i++) { + const { real: realData, imag: imagData } = images[i]; + let workReal: Float32Array, workImag: Float32Array; + if (needsPadding) { + workReal = new Float32Array(paddedSize); workImag = new Float32Array(paddedSize); + for (let y = 0; y < height; y++) for (let x = 0; x < width; x++) { + workReal[y * paddedWidth + x] = realData[y * width + x]; + workImag[y * paddedWidth + x] = imagData[y * width + x]; + } + } else { workReal = realData; workImag = imagData; } + + const complexData = new Float32Array(paddedSize * 2); + for (let j = 0; j < paddedSize; j++) { complexData[j * 2] = workReal[j]; complexData[j * 2 + 1] = workImag[j]; } + + const dataBuffer = this.device.createBuffer({ size: byteSize, usage: GPUBufferUsage.STORAGE | GPUBufferUsage.COPY_SRC | GPUBufferUsage.COPY_DST }); + this.device.queue.writeBuffer(dataBuffer, 0, complexData); + dataBuffers.push(dataBuffer); + + const readBuffer = this.device.createBuffer({ size: byteSize, usage: GPUBufferUsage.MAP_READ | GPUBufferUsage.COPY_DST }); + readBuffers.push(readBuffer); + + // Run FFT passes — each runPass does writeBuffer+submit atomically + const runPass = (pipeline: GPUComputePipeline) => { + const bindGroup = this.device.createBindGroup({ + layout: pipeline.getBindGroupLayout(0), + entries: [{ binding: 0, resource: { buffer: paramsBuffer } }, { binding: 1, resource: { buffer: dataBuffer } }], + }); + const enc = this.device.createCommandEncoder(); + const pass = enc.beginComputePass(); + pass.setPipeline(pipeline); pass.setBindGroup(0, bindGroup); + pass.dispatchWorkgroups(workgroupsX, workgroupsY); pass.end(); + this.device.queue.submit([enc.finish()]); + }; + + const params = new ArrayBuffer(24); + const paramsU32 = new Uint32Array(params); + const paramsF32 = new Float32Array(params); + + paramsU32[0] = paddedWidth; paramsU32[1] = paddedHeight; paramsU32[2] = log2Width; + paramsU32[3] = 0; paramsF32[4] = inverseVal; paramsU32[5] = 1; + this.device.queue.writeBuffer(paramsBuffer, 0, params); runPass(this.pipelines2D!.bitReverseRows); + for (let stage = 0; stage < log2Width; stage++) { paramsU32[3] = stage; this.device.queue.writeBuffer(paramsBuffer, 0, params); runPass(this.pipelines2D!.butterflyRows); } + + paramsU32[2] = log2Height; paramsU32[3] = 0; paramsU32[5] = 0; + this.device.queue.writeBuffer(paramsBuffer, 0, params); runPass(this.pipelines2D!.bitReverseCols); + for (let stage = 0; stage < log2Height; stage++) { paramsU32[3] = stage; this.device.queue.writeBuffer(paramsBuffer, 0, params); runPass(this.pipelines2D!.butterflyCols); } + + // Copy to read buffer + const copyEnc = this.device.createCommandEncoder(); + copyEnc.copyBufferToBuffer(dataBuffer, 0, readBuffer, 0, byteSize); + this.device.queue.submit([copyEnc.finish()]); + } + + // Batched readback — one sync point for all images + await Promise.all(readBuffers.map(buf => buf.mapAsync(GPUMapMode.READ))); + + const results: { real: Float32Array; imag: Float32Array }[] = []; + for (let i = 0; i < n; i++) { + const result = new Float32Array(readBuffers[i].getMappedRange().slice(0)); + readBuffers[i].unmap(); + dataBuffers[i].destroy(); + readBuffers[i].destroy(); + + if (needsPadding) { + const realResult = new Float32Array(originalSize), imagResult = new Float32Array(originalSize); + for (let y = 0; y < height; y++) for (let x = 0; x < width; x++) { + realResult[y * width + x] = result[(y * paddedWidth + x) * 2]; + imagResult[y * width + x] = result[(y * paddedWidth + x) * 2 + 1]; + } + results.push({ real: realResult, imag: imagResult }); + } else { + const realResult = new Float32Array(paddedSize), imagResult = new Float32Array(paddedSize); + for (let i2 = 0; i2 < paddedSize; i2++) { realResult[i2] = result[i2 * 2]; imagResult[i2] = result[i2 * 2 + 1]; } + results.push({ real: realResult, imag: imagResult }); + } + } + + paramsBuffer.destroy(); + return results; + } + + destroy(): void { this.initialized = false; } +} + +// ============================================================================ +// FFT pre-processing helpers +// ============================================================================ + +/** + * Apply 2D Hann window in-place to reduce spectral leakage in ROI FFT. + * + * When an ROI is cropped from an image, the sharp rectangular boundary acts as + * a rect window whose sinc sidelobes produce streak artifacts in the FFT, + * obscuring real spectral features (Bragg spots, lattice frequencies). + * The Hann window smoothly tapers data to zero at all edges, suppressing + * sidelobes by ~31 dB at the cost of a slightly wider main lobe. + * + * Separable: window2D = outer(hann_h, hann_w), applied as element-wise multiply. + * Symmetric formula: w(i) = 0.5*(1 - cos(2πi/(N-1))), matching np.hanning — + * both endpoints are exactly zero for seamless transition to zero-padded regions. + * (Periodic variant ÷N is for overlapping STFT windows, not for zero-padding.) + * + * IMPORTANT: Must be called on the crop at its native dimensions BEFORE + * zero-padding to power-of-2. Window-then-pad ensures no discontinuity at the + * crop/pad boundary. Pad-then-window applies the wrong taper and reintroduces + * leakage. Validated against np.hanning in test_widget_show2d.py. + */ +export function applyHannWindow2D(data: Float32Array, width: number, height: number): void { + const hannW = new Float32Array(width); + const hannH = new Float32Array(height); + const wDenom = width > 1 ? width - 1 : 1; + const hDenom = height > 1 ? height - 1 : 1; + for (let i = 0; i < width; i++) hannW[i] = 0.5 * (1 - Math.cos((2 * Math.PI * i) / wDenom)); + for (let i = 0; i < height; i++) hannH[i] = 0.5 * (1 - Math.cos((2 * Math.PI * i) / hDenom)); + for (let r = 0; r < height; r++) { + const hr = hannH[r]; + const offset = r * width; + for (let c = 0; c < width; c++) data[offset + c] *= hr * hannW[c]; + } +} + +// ============================================================================ +// FFT post-processing helpers +// ============================================================================ + +/** Compute magnitude from complex FFT output: sqrt(real² + imag²). */ +export function computeMagnitude(real: Float32Array, imag: Float32Array): Float32Array { + const mag = new Float32Array(real.length); + for (let i = 0; i < mag.length; i++) { + mag[i] = Math.sqrt(real[i] * real[i] + imag[i] * imag[i]); + } + return mag; +} + +/** Mask DC component (center pixel) and return 99.9% percentile-clipped range. Mutates `mag`. */ +export function autoEnhanceFFT( + mag: Float32Array, width: number, height: number, +): { min: number; max: number } { + const centerIdx = Math.floor(height / 2) * width + Math.floor(width / 2); + const neighbors = [ + mag[Math.max(0, centerIdx - 1)], + mag[Math.min(mag.length - 1, centerIdx + 1)], + mag[Math.max(0, centerIdx - width)], + mag[Math.min(mag.length - 1, centerIdx + width)], + ]; + mag[centerIdx] = neighbors.reduce((a, b) => a + b, 0) / 4; + // Use O(n) histogram approach instead of O(n log n) sort + const len = mag.length; + if (len === 0) return { min: 0, max: 0 }; + let dMin = Infinity, dMax = -Infinity; + for (let i = 0; i < len; i++) { + const v = mag[i]; + if (v < dMin) dMin = v; + if (v > dMax) dMax = v; + } + if (dMin === dMax) return { min: dMin, max: dMax }; + const NUM_BINS = 1024; + const bins = new Uint32Array(NUM_BINS); + const range = dMax - dMin; + const scale = (NUM_BINS - 1) / range; + for (let i = 0; i < len; i++) bins[Math.floor((mag[i] - dMin) * scale)]++; + // Find 99.9th percentile + const target = Math.ceil(len * 0.999); + let cumSum = 0; + let pMax = dMax; + for (let i = 0; i < NUM_BINS; i++) { + cumSum += bins[i]; + if (cumSum >= target) { pMax = dMin + (i / (NUM_BINS - 1)) * range; break; } + } + // If percentile collapsed to min (sparse spectra), fall back to actual max + if (pMax <= dMin) pMax = dMax; + return { min: dMin, max: pMax }; +} + +// ============================================================================ +// Singleton +// ============================================================================ + +let gpuFFT: WebGPUFFT | null = null; +let gpuDevice: GPUDevice | null = null; +let gpuInfo = "GPU"; + +export async function getGPUDevice(): Promise { + if (gpuDevice) return gpuDevice; + if (!navigator.gpu) return null; + try { + const adapter = await navigator.gpu.requestAdapter(); + if (!adapter) return null; + try { + // @ts-ignore - requestAdapterInfo is not yet in all type definitions + const info = await adapter.requestAdapterInfo?.(); + if (info) { + gpuInfo = info.description || `${info.vendor} ${info.architecture || ""} ${info.device || ""}`.trim() || "Generic WebGPU Adapter"; + } + } catch (_e) { /* adapter info not available */ } + gpuDevice = await adapter.requestDevice(); + return gpuDevice; + } catch { return null; } +} + +export async function getWebGPUFFT(): Promise { + if (gpuFFT) return gpuFFT; + const device = await getGPUDevice(); + if (!device) { console.warn('WebGPU not supported, falling back to CPU FFT'); return null; } + try { + gpuFFT = new WebGPUFFT(device); + await gpuFFT.init(); + return gpuFFT; + } catch (e) { console.warn('WebGPU init failed:', e); return null; } +} + +export function getGPUInfo(): string { return gpuInfo; } diff --git a/widget/package-lock.json b/widget/package-lock.json index 4e039394..cf4e386a 100644 --- a/widget/package-lock.json +++ b/widget/package-lock.json @@ -6,22 +6,32 @@ "": { "name": 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"license": "MIT", - "peer": true, "dependencies": { "esbuild": "^0.21.3", "postcss": "^8.4.43", @@ -1729,6 +2583,15 @@ "integrity": "sha512-a4UGQaWPH59mOXUYnAG2ewncQS4i4F43Tv3JoAM+s2VDAmS9NsK8GpDMLrCHPksFT7h3K6TOoUNn2pb7RoXx4g==", "dev": true, "license": "ISC" + }, + "node_modules/yaml": { + "version": "1.10.3", + "resolved": "https://registry.npmjs.org/yaml/-/yaml-1.10.3.tgz", + "integrity": "sha512-vIYeF1u3CjlhAFekPPAk2h/Kv4T3mAkMox5OymRiJQB0spDP10LHvt+K7G9Ny6NuuMAb25/6n1qyUjAcGNf/AA==", + "license": "ISC", + "engines": { + "node": ">= 6" + } } } } diff --git a/widget/package.json b/widget/package.json index 4abc343d..3d0175ae 100644 --- a/widget/package.json +++ b/widget/package.json @@ -3,16 +3,26 @@ "type": "module", "scripts": { "dev": "vite build --watch", - "build": "vite build" + "build": "vite build", + "typecheck": "tsc --noEmit" }, "dependencies": { - "react": "^18.2.0", - "react-dom": "^18.2.0", - "@anywidget/react": "^0.1.0" + "@anywidget/react": "^0.2.0", + "@emotion/react": "^11.14.0", + "@emotion/styled": "^11.14.1", + "@mui/icons-material": "^7.3.7", + "@mui/material": "^7.3.6", + "jszip": "^3.10.1", + "react": "^19.1.0", + "react-dom": "^19.1.0" }, "devDependencies": { - "vite": "^5.2.0", "@anywidget/vite": "^0.2.0", - "@vitejs/plugin-react": "^4.3.0" + "@types/react": "^19.1.3", + "@types/react-dom": "^19.1.4", + "@vitejs/plugin-react": "^4.3.0", + "@webgpu/types": "^0.1.68", + "typescript": "^5.8.3", + "vite": "^5.2.0" } } diff --git a/widget/pyproject.toml b/widget/pyproject.toml index c0fb7a63..738c7bc9 100644 --- a/widget/pyproject.toml +++ b/widget/pyproject.toml @@ -10,6 +10,11 @@ license = "MIT" requires-python = ">=3.11" dependencies = [ "anywidget>=0.9.0", + "numpy>=2.0.0", + "traitlets>=5.0.0", + "torch>=2.0.0", + "matplotlib>=3.7.0", + "Pillow>=10.0.0", ] [tool.hatch.build.targets.wheel] diff --git a/widget/src/quantem/widget/__init__.py b/widget/src/quantem/widget/__init__.py index d4ca85a7..dc98e36a 100644 --- a/widget/src/quantem/widget/__init__.py +++ b/widget/src/quantem/widget/__init__.py @@ -1,24 +1,7 @@ from importlib.metadata import version -import pathlib -import anywidget -import traitlets -__version__ = version("quantem.widget") - -_static = pathlib.Path(__file__).parent / "static" - - -class CounterWidget(anywidget.AnyWidget): - _esm = _static / "index.js" - - count = traitlets.Int(0).tag(sync=True) +from quantem.widget.show2d import Show2D +from quantem.widget.show4dstem import Show4DSTEM - -def show4dstem(): - # TODO: Implement 4D-STEM visualization widget - print("show4dstem: not yet implemented") - - -def counter(): - """Create a minimal counter widget for testing.""" - return CounterWidget() +__version__ = version("quantem.widget") +__all__ = ["Show2D", "Show4DSTEM"] diff --git a/widget/src/quantem/widget/array_utils.py b/widget/src/quantem/widget/array_utils.py new file mode 100644 index 00000000..e86633e6 --- /dev/null +++ b/widget/src/quantem/widget/array_utils.py @@ -0,0 +1,282 @@ +""" +Array utilities for handling NumPy, CuPy, and PyTorch arrays uniformly. + +This module provides utilities to convert arrays from different backends +into NumPy arrays for widget processing. +""" + +from typing import Any, Literal +import numpy as np + +try: + import torch + import torch.nn.functional as F + _HAS_TORCH = True +except ImportError: + _HAS_TORCH = False + + +ArrayBackend = Literal["numpy", "cupy", "torch", "unknown"] + + +def get_array_backend(data: Any) -> ArrayBackend: + """ + Detect the array backend of the input data. + + Parameters + ---------- + data : array-like + Input array (NumPy, CuPy, PyTorch, or other). + + Returns + ------- + str + One of: "numpy", "cupy", "torch", "unknown" + """ + # Check PyTorch first (has both .numpy and .detach methods) + if hasattr(data, "detach") and hasattr(data, "numpy"): + return "torch" + # Check CuPy (has .get() or __cuda_array_interface__) + if hasattr(data, "__cuda_array_interface__"): + return "cupy" + if hasattr(data, "get") and hasattr(data, "__array__"): + # CuPy arrays have .get() to transfer to CPU + type_name = type(data).__module__ + if "cupy" in type_name: + return "cupy" + # Check NumPy + if isinstance(data, np.ndarray): + return "numpy" + return "unknown" + + +def to_numpy(data: Any, dtype: np.dtype | None = None) -> np.ndarray: + """ + Convert any array-like (NumPy, CuPy, PyTorch) to a NumPy array. + + Parameters + ---------- + data : array-like + Input array from any supported backend. + dtype : np.dtype, optional + Target dtype for the output array. If None, preserves original dtype. + + Returns + ------- + np.ndarray + NumPy array with the same data. + + Examples + -------- + >>> import numpy as np + >>> from quantem.widget.array_utils import to_numpy + >>> + >>> # NumPy passthrough + >>> arr = np.random.rand(10, 10) + >>> result = to_numpy(arr) + >>> + >>> # CuPy conversion (if available) + >>> import cupy as cp + >>> gpu_arr = cp.random.rand(10, 10) + >>> cpu_arr = to_numpy(gpu_arr) + >>> + >>> # PyTorch conversion (if available) + >>> import torch + >>> tensor = torch.rand(10, 10) + >>> arr = to_numpy(tensor) + """ + backend = get_array_backend(data) + + if backend == "torch": + # PyTorch tensor: detach from graph, move to CPU, convert to numpy + result = data.detach().cpu().numpy() + + elif backend == "cupy": + # CuPy array: use .get() to transfer to CPU + if hasattr(data, "get"): + result = data.get() + else: + # Fallback for __cuda_array_interface__ + import cupy as cp + + result = cp.asnumpy(data) + + elif backend == "numpy": + # NumPy array: passthrough (may copy if dtype changes) + result = data + + else: + # Unknown backend: try np.asarray as fallback + result = np.asarray(data) + + # Apply dtype conversion if specified + if dtype is not None: + result = np.asarray(result, dtype=dtype) + + return result + + +def bin2d(data, factor: int = 2, mode: str = "mean", edge_mode: str = "crop") -> np.ndarray: + """ + Spatial binning for 2D or 3D arrays. + + Uses torch GPU (MPS/CUDA) when available for large arrays (~5× faster on 4K data). + + Parameters + ---------- + data : array-like + Input array with shape ``(H, W)`` or ``(N, H, W)``. + factor : int, default 2 + Bin factor. + mode : str, default "mean" + Reduction mode: ``"mean"`` or ``"sum"``. + edge_mode : str, default "crop" + How to handle dimensions not divisible by *factor*: + ``"crop"`` trims extra pixels, ``"pad"`` zero-pads to the next + multiple (output shape uses ``ceil(dim / factor)``). + + Returns + ------- + np.ndarray + Binned array, dtype float32. + """ + arr = to_numpy(data) + if arr.dtype != np.float32: + arr = arr.astype(np.float32) + + # Torch GPU fast path: only for arrays between 1M and 500M elements. + # Larger arrays hit MPS memory transfer bottleneck (>2 GB transfer > CPU compute). + import torch + if 1_000_000 < arr.size < 500_000_000 and (torch.backends.mps.is_available() or torch.cuda.is_available()): + dev = torch.device("mps" if torch.backends.mps.is_available() else "cuda") + t = torch.from_numpy(arr).to(dev) + if t.ndim == 2: + h, w = t.shape + oh = h // factor * factor + ow = w // factor * factor + t = t[:oh, :ow].reshape(oh // factor, factor, ow // factor, factor) + t = t.sum(dim=(1, 3)) if mode == "sum" else t.mean(dim=(1, 3)) + elif t.ndim == 3: + n, h, w = t.shape + oh = h // factor * factor + ow = w // factor * factor + t = t[:, :oh, :ow].reshape(n, oh // factor, factor, ow // factor, factor) + t = t.sum(dim=(2, 4)) if mode == "sum" else t.mean(dim=(2, 4)) + return t.cpu().numpy().astype(np.float32) + + # CPU fallback (no GPU available or small array) + reduce = np.ndarray.sum if mode == "sum" else np.ndarray.mean + if arr.ndim == 2: + arr = _pad_or_crop_2d(arr, factor, edge_mode) + h, w = arr.shape + oh, ow = h // factor, w // factor + return reduce(arr.reshape(oh, factor, ow, factor), axis=(1, 3)).astype(np.float32) + # 3D: (N, H, W) + arr = _pad_or_crop_3d(arr, factor, edge_mode) + n, h, w = arr.shape + oh, ow = h // factor, w // factor + return reduce(arr.reshape(n, oh, factor, ow, factor), axis=(2, 4)).astype(np.float32) + + +def _pad_or_crop_2d(arr: np.ndarray, factor: int, edge_mode: str) -> np.ndarray: + h, w = arr.shape + if edge_mode == "pad": + pad_h = (factor - h % factor) % factor + pad_w = (factor - w % factor) % factor + if pad_h or pad_w: + arr = np.pad(arr, ((0, pad_h), (0, pad_w)), mode="constant") + else: + oh, ow = h // factor, w // factor + arr = arr[:oh * factor, :ow * factor] + return arr + + +def _pad_or_crop_3d(arr: np.ndarray, factor: int, edge_mode: str) -> np.ndarray: + _, h, w = arr.shape + if edge_mode == "pad": + pad_h = (factor - h % factor) % factor + pad_w = (factor - w % factor) % factor + if pad_h or pad_w: + arr = np.pad(arr, ((0, 0), (0, pad_h), (0, pad_w)), mode="constant") + else: + oh, ow = h // factor, w // factor + arr = arr[:, :oh * factor, :ow * factor] + return arr + + +def apply_shift(img: np.ndarray, dy: float, dx: float) -> np.ndarray: + """ + Apply sub-pixel shift using bilinear interpolation. + + Uses ``torch.nn.functional.grid_sample`` on GPU when torch is available, + falls back to numpy bilinear interpolation otherwise. + + Parameters + ---------- + img : np.ndarray + 2D image, float32. + dy : float + Shift in y (rows). + dx : float + Shift in x (columns). + + Returns + ------- + np.ndarray + Shifted image, same shape, float32. Out-of-bounds pixels are zero. + """ + if _HAS_TORCH: + h, w = img.shape + device = torch.device("mps" if torch.backends.mps.is_available() else "cuda" if torch.cuda.is_available() else "cpu") + t = torch.as_tensor(img, dtype=torch.float32, device=device).unsqueeze(0).unsqueeze(0) + base_y = torch.linspace(-1, 1, h, device=device) + base_x = torch.linspace(-1, 1, w, device=device) + gy, gx = torch.meshgrid(base_y, base_x, indexing="ij") + grid = torch.stack([gx - dx * 2.0 / w, gy - dy * 2.0 / h], dim=-1).unsqueeze(0) + result = F.grid_sample(t, grid, mode="bilinear", padding_mode="zeros", align_corners=True) + return result.squeeze().cpu().numpy() + h, w = img.shape + y_src = np.arange(h, dtype=np.float64) - dy + x_src = np.arange(w, dtype=np.float64) - dx + yy, xx = np.meshgrid(y_src, x_src, indexing="ij") + y0 = np.floor(yy).astype(int) + x0 = np.floor(xx).astype(int) + fy = (yy - y0).astype(np.float32) + fx = (xx - x0).astype(np.float32) + valid = (y0 >= 0) & (y0 + 1 < h) & (x0 >= 0) & (x0 + 1 < w) + y0c = np.clip(y0, 0, h - 2) + x0c = np.clip(x0, 0, w - 2) + result = (img[y0c, x0c] * (1 - fy) * (1 - fx) + + img[y0c, x0c + 1] * (1 - fy) * fx + + img[y0c + 1, x0c] * fy * (1 - fx) + + img[y0c + 1, x0c + 1] * fy * fx) + result[~valid] = 0.0 + return result.astype(np.float32) + + +def _resize_image(img: np.ndarray, target_h: int, target_w: int) -> np.ndarray: + """Resize image using bilinear interpolation (pure numpy, no scipy).""" + h, w = img.shape + + if h == target_h and w == target_w: + return img + + y_new = np.linspace(0, h - 1, target_h) + x_new = np.linspace(0, w - 1, target_w) + x_grid, y_grid = np.meshgrid(x_new, y_new) + + y0 = np.floor(y_grid).astype(int) + x0 = np.floor(x_grid).astype(int) + y1 = np.minimum(y0 + 1, h - 1) + x1 = np.minimum(x0 + 1, w - 1) + + fy = y_grid - y0 + fx = x_grid - x0 + + result = ( + img[y0, x0] * (1 - fy) * (1 - fx) + + img[y0, x1] * (1 - fy) * fx + + img[y1, x0] * fy * (1 - fx) + + img[y1, x1] * fy * fx + ) + return result.astype(img.dtype) diff --git a/widget/src/quantem/widget/json_state.py b/widget/src/quantem/widget/json_state.py new file mode 100644 index 00000000..4874981f --- /dev/null +++ b/widget/src/quantem/widget/json_state.py @@ -0,0 +1,47 @@ +import importlib.metadata +import json +import pathlib +from typing import Any + + +JSON_METADATA_VERSION = "1.0" + + +def resolve_widget_version() -> str: + try: + return importlib.metadata.version("quantem-widget") + except importlib.metadata.PackageNotFoundError: + return "unknown" + except Exception: + return "unknown" + + +def build_json_header(widget_name: str) -> dict[str, Any]: + return { + "metadata_version": JSON_METADATA_VERSION, + "widget_name": widget_name, + "widget_version": resolve_widget_version(), + } + + +def wrap_state_dict(widget_name: str, state: dict[str, Any]) -> dict[str, Any]: + envelope = build_json_header(widget_name) + envelope["state"] = state + return envelope + + +def unwrap_state_payload(payload: dict[str, Any], *, require_envelope: bool = False) -> dict[str, Any]: + if not isinstance(payload, dict): + raise ValueError("State payload must be a dict.") + if "state" in payload: + state = payload["state"] + if not isinstance(state, dict): + raise ValueError("State envelope field 'state' must be a dict.") + return state + if require_envelope: + raise ValueError("State JSON file must be a versioned envelope with top-level 'state'.") + return payload + + +def save_state_file(path: str | pathlib.Path, widget_name: str, state: dict[str, Any]) -> None: + pathlib.Path(path).write_text(json.dumps(wrap_state_dict(widget_name, state), indent=2)) diff --git a/widget/src/quantem/widget/show2d.py b/widget/src/quantem/widget/show2d.py new file mode 100644 index 00000000..08031ac7 --- /dev/null +++ b/widget/src/quantem/widget/show2d.py @@ -0,0 +1,1309 @@ +""" +show2d: Static 2D image viewer with optional FFT and histogram analysis. + +For displaying a single image or a static gallery of multiple images. +Unlike Show3D (interactive), Show2D focuses on static visualization. +""" + +import json +import os +import pathlib +import io +import base64 +import math +import warnings +from enum import StrEnum +from typing import Optional, Union, List, Self + +import anywidget +import matplotlib +import matplotlib.patheffects +import matplotlib.pyplot as plt +import numpy as np +import traitlets + +from quantem.widget.array_utils import to_numpy, _resize_image +from quantem.widget.json_state import resolve_widget_version, save_state_file, unwrap_state_payload +from quantem.widget.tool_parity import ( + bind_tool_runtime_api, + build_tool_groups, + normalize_tool_groups, +) + + + +def _reject_unknown_kwargs(cls, kwargs: dict) -> None: + """Raise TypeError if kwargs contains any key that isn't a declared trait. + + anywidget/traitlets silently accept unknown keys, which let stale notebooks + pass obsolete params like ``pixel_size_angstrom=0.5`` with no warning. This + helper catches typos and renamed-trait references at construction time. + """ + traits = set(cls.class_trait_names()) + unknown = [k for k in kwargs if k not in traits] + if unknown: + key = sorted(unknown)[0] + raise TypeError( + f"{cls.__name__}() got unexpected keyword argument {key!r}. " + f"Check for typos or a renamed parameter (e.g. canvas_size → size, " + f"image_width_px → size, pixel_size_angstrom → pixel_size)." + ) + + +def _round_to_nice(value: float) -> float: + """Round a physical length to a 'nice' value (1, 2, 5, 10, 20, 50, ...).""" + if value <= 0: + return 1.0 + exp = math.floor(math.log10(value)) + base = 10 ** exp + mantissa = value / base + if mantissa < 1.5: + return base + elif mantissa < 3.5: + return 2 * base + elif mantissa < 7.5: + return 5 * base + else: + return 10 * base + + +class Colormap(StrEnum): + INFERNO = "inferno" + VIRIDIS = "viridis" + MAGMA = "magma" + PLASMA = "plasma" + GRAY = "gray" + + +class Show2D(anywidget.AnyWidget): + """ + Static 2D image viewer with optional FFT and histogram analysis. + + Display a single image or multiple images in a gallery layout. + For interactive stack viewing with playback, use Show3D instead. + + Parameters + ---------- + data : array_like + 2D array (height, width) for single image, or + 3D array (N, height, width) for multiple images displayed as gallery. + labels : list of str, optional + Labels for each image in gallery mode. + title : str, optional + Title to display above the image(s). + cmap : str, default "inferno" + Colormap name ("magma", "viridis", "gray", "inferno", "plasma"). + pixel_size : float, optional + Pixel size in angstroms for scale bar display. + show_fft : bool, default False + Show FFT and histogram panels. + show_stats : bool, default True + Show statistics (mean, min, max, std). + log_scale : bool, default False + Use log scale for intensity mapping. + auto_contrast : bool, default False + Use percentile-based contrast. + vmin : float, optional + Absolute minimum intensity for color mapping. When both vmin and vmax + are set, all gallery images share the same intensity scale — essential + for A/B visual comparison. + vmax : float, optional + Absolute maximum intensity for color mapping. + ncols : int, default 3 + Number of columns in gallery mode. + size : int, default 0 + Canvas rendering size in CSS pixels (the on-screen width of each image). + ``0`` uses the frontend default: 500 px for a single image, 300 px per + image in gallery mode. Pass e.g. ``size=800`` to enlarge for a + presentation, or ``size=200`` to compress alongside a control panel. + This controls **display only** — the underlying image resolution is + never resampled; zooming into a 4K image preserves every pixel. + disabled_tools : list of str, optional + Tool groups to lock while still showing controls. Supported: + ``"display"``, ``"histogram"``, ``"stats"``, ``"navigation"``, + ``"view"``, ``"export"``, ``"roi"``, ``"profile"``, ``"all"``. + disable_* : bool, optional + Convenience flags (``disable_display``, ``disable_histogram``, + ``disable_stats``, ``disable_navigation``, ``disable_view``, + ``disable_export``, ``disable_roi``, ``disable_profile``, + ``disable_all``) equivalent to adding those keys to + ``disabled_tools``. + hidden_tools : list of str, optional + Tool groups to hide from the UI. Uses the same keys as + ``disabled_tools``. + hide_* : bool, optional + Convenience flags mirroring ``disable_*`` for ``hidden_tools``. + + Attributes + ---------- + render_total_ms : int or None + End-to-end wall clock from constructor start to first browser paint, + populated by a JS→Python round-trip after the first canvas render. + ``None`` until the browser has actually painted; also printed to stdout + when it fires. Use to triage "is it Python, wire, or the browser?" + during live acquisitions. + render_python_build_ms : int or None + Subset of ``render_total_ms`` covering Python ``__init__`` only. + render_wire_js_ms : int or None + Subset covering everything after Python returns: Comm transfer, JS + decode, colormap, and canvas paint. + + Examples + -------- + >>> import numpy as np + >>> from quantem.widget import Show2D + >>> + >>> # Single image with FFT + >>> Show2D(image, title="HRTEM Image", show_fft=True, pixel_size=1.0) + >>> + >>> # Gallery of multiple images + >>> labels = ["Raw", "Filtered", "FFT"] + >>> Show2D([img1, img2, img3], labels=labels, ncols=3) + """ + + _esm = pathlib.Path(__file__).parent / "static" / "show2d.js" + _css = pathlib.Path(__file__).parent / "static" / "show2d.css" + + # ========================================================================= + # Core State + # GPU memory budget for display buffers (MB). Each 4K image needs ~192 MB. + # 12×4K = 2304 MB fits. 16+ triggers auto-bin. + _GPU_DISPLAY_BUDGET_MB = 2500 + + # ========================================================================= + widget_version = traitlets.Unicode("unknown").tag(sync=True) + n_images = traitlets.Int(1).tag(sync=True) + height = traitlets.Int(1).tag(sync=True) + width = traitlets.Int(1).tag(sync=True) + _display_bin_factor = traitlets.Int(1).tag(sync=True) # 1 = full-res, 2/4/8 = binned + _gpu_max_buffer_mb = traitlets.Int(0).tag(sync=True) # GPU reports maxBufferSize (JS→Python) + # Flipped True by JS after the first colormap pass has painted to canvas. + # Used by the Python-side truthful timing print (end-to-end wall clock, not just __init__). + _js_rendered = traitlets.Bool(False).tag(sync=True) + frame_bytes = traitlets.Bytes(b"").tag(sync=True) + labels = traitlets.List(traitlets.Unicode()).tag(sync=True) + title = traitlets.Unicode("").tag(sync=True) + cmap = traitlets.Unicode("inferno").tag(sync=True) + ncols = traitlets.Int(3).tag(sync=True) + + # ========================================================================= + # Display Options + # ========================================================================= + log_scale = traitlets.Bool(False).tag(sync=True) + auto_contrast = traitlets.Bool(False).tag(sync=True) + vmin = traitlets.Float(None, allow_none=True).tag(sync=True) + vmax = traitlets.Float(None, allow_none=True).tag(sync=True) + vmins = traitlets.List(trait=traitlets.Float(allow_none=True), allow_none=True, default_value=None).tag(sync=True) + vmaxs = traitlets.List(trait=traitlets.Float(allow_none=True), allow_none=True, default_value=None).tag(sync=True) + + # ========================================================================= + # Scale Bar + # ========================================================================= + pixel_size = traitlets.Float(0.0).tag(sync=True) + scale_bar_visible = traitlets.Bool(True).tag(sync=True) + size = traitlets.Int(0).tag(sync=True) # Canvas rendering size in CSS pixels; 0 = frontend default + smooth = traitlets.Bool(False).tag(sync=True) + initial_zoom = traitlets.Float(1.0).tag(sync=True) + zoom_row = traitlets.Float(None, allow_none=True).tag(sync=True) + zoom_col = traitlets.Float(None, allow_none=True).tag(sync=True) + link_zoom = traitlets.Bool(False).tag(sync=True) + link_pan = traitlets.Bool(False).tag(sync=True) + link_contrast = traitlets.Bool(True).tag(sync=True) + diff_mode = traitlets.Bool(False).tag(sync=True) + diff_reference = traitlets.Int(0).tag(sync=True) + + # ========================================================================= + # UI Visibility + # ========================================================================= + show_controls = traitlets.Bool(True).tag(sync=True) + show_stats = traitlets.Bool(True).tag(sync=True) + disabled_tools = traitlets.List(traitlets.Unicode()).tag(sync=True) + hidden_tools = traitlets.List(traitlets.Unicode()).tag(sync=True) + stats_mean = traitlets.List(traitlets.Float()).tag(sync=True) + stats_min = traitlets.List(traitlets.Float()).tag(sync=True) + stats_max = traitlets.List(traitlets.Float()).tag(sync=True) + stats_std = traitlets.List(traitlets.Float()).tag(sync=True) + + # ========================================================================= + # Analysis Panels (FFT + Histogram shown together) + # ========================================================================= + show_fft = traitlets.Bool(False).tag(sync=True) + fft_window = traitlets.Bool(True).tag(sync=True) + + # ========================================================================= + # Selected Image (for single-image analysis display) + # ========================================================================= + selected_idx = traitlets.Int(0).tag(sync=True) + + # ========================================================================= + # ROI Selection + # ========================================================================= + roi_active = traitlets.Bool(False).tag(sync=True) + roi_list = traitlets.List([]).tag(sync=True) + roi_selected_idx = traitlets.Int(-1).tag(sync=True) + + # ========================================================================= + # Line Profile + # ========================================================================= + profile_line = traitlets.List(traitlets.Dict()).tag(sync=True) + + # ========================================================================= + # Per-Image Rotation + # ========================================================================= + image_rotations = traitlets.List(traitlets.Int(), []).tag(sync=True) + + @classmethod + def _normalize_tool_groups(cls, tool_groups) -> List[str]: + return normalize_tool_groups("Show2D", tool_groups) + + @classmethod + def _build_disabled_tools( + cls, + disabled_tools=None, + disable_display: bool = False, + disable_histogram: bool = False, + disable_stats: bool = False, + disable_navigation: bool = False, + disable_view: bool = False, + disable_export: bool = False, + disable_roi: bool = False, + disable_profile: bool = False, + disable_all: bool = False, + ) -> List[str]: + return build_tool_groups( + "Show2D", + tool_groups=disabled_tools, + all_flag=disable_all, + flag_map={ + "display": disable_display, + "histogram": disable_histogram, + "stats": disable_stats, + "navigation": disable_navigation, + "view": disable_view, + "export": disable_export, + "roi": disable_roi, + "profile": disable_profile, + }, + ) + + @classmethod + def _build_hidden_tools( + cls, + hidden_tools=None, + hide_display: bool = False, + hide_histogram: bool = False, + hide_stats: bool = False, + hide_navigation: bool = False, + hide_view: bool = False, + hide_export: bool = False, + hide_roi: bool = False, + hide_profile: bool = False, + hide_all: bool = False, + ) -> List[str]: + return build_tool_groups( + "Show2D", + tool_groups=hidden_tools, + all_flag=hide_all, + flag_map={ + "display": hide_display, + "histogram": hide_histogram, + "stats": hide_stats, + "navigation": hide_navigation, + "view": hide_view, + "export": hide_export, + "roi": hide_roi, + "profile": hide_profile, + }, + ) + + @traitlets.validate("disabled_tools") + def _validate_disabled_tools(self, proposal): + return self._normalize_tool_groups(proposal["value"]) + + @traitlets.validate("hidden_tools") + def _validate_hidden_tools(self, proposal): + return self._normalize_tool_groups(proposal["value"]) + + def __init__( + self, + data: Union[np.ndarray, List[np.ndarray]], + labels: Optional[List[str]] = None, + title: str = "", + cmap: Union[str, Colormap] = Colormap.INFERNO, + pixel_size: float = 0.0, + scale_bar_visible: bool = True, + show_fft: bool = False, + fft_window: bool = True, + show_controls: bool = True, + show_stats: bool = True, + log_scale: bool = False, + auto_contrast: bool = False, + vmin: float | list | None = None, + vmax: float | list | None = None, + disabled_tools: Optional[List[str]] = None, + disable_display: bool = False, + disable_histogram: bool = False, + disable_stats: bool = False, + disable_navigation: bool = False, + disable_view: bool = False, + disable_export: bool = False, + disable_roi: bool = False, + disable_profile: bool = False, + disable_all: bool = False, + hidden_tools: Optional[List[str]] = None, + hide_display: bool = False, + hide_histogram: bool = False, + hide_stats: bool = False, + hide_navigation: bool = False, + hide_view: bool = False, + hide_export: bool = False, + hide_roi: bool = False, + hide_profile: bool = False, + hide_all: bool = False, + ncols: int = 3, + size: int = 0, + smooth: bool = False, + zoom: float = 1.0, + zoom_row: float | None = None, + zoom_col: float | None = None, + link_zoom: bool = False, + link_pan: bool = False, + link_contrast: bool = True, + diff_mode: bool = False, + view_box: tuple | list | None = None, + display_bin: Union[int, str] = "auto", + state=None, + **kwargs, + ): + import time as _time + _t0 = _time.perf_counter() + # Reject typos and stale kwargs (e.g. image_width_px, pixel_size_angstrom). + # anywidget/traitlets silently ignores unknown keys, which hid the + # pixel_size_angstrom bug in show2d_all_features.ipynb for months. + _reject_unknown_kwargs(type(self), kwargs) + super().__init__(**kwargs) + # hold_sync() batches ALL traitlet assignments into a single comm message + # sent when the context manager exits. Without this, each self.x = y + # fires a separate round-trip over the ZMQ/websocket channel, which + # can add 20+ seconds for a 30-image gallery in VS Code Jupyter. + with self.hold_sync(): + self._init_sync( + data=data, labels=labels, title=title, cmap=cmap, + pixel_size=pixel_size, scale_bar_visible=scale_bar_visible, + show_fft=show_fft, fft_window=fft_window, + show_controls=show_controls, show_stats=show_stats, + log_scale=log_scale, auto_contrast=auto_contrast, + vmin=vmin, vmax=vmax, + disabled_tools=disabled_tools, + disable_display=disable_display, + disable_histogram=disable_histogram, + disable_stats=disable_stats, + disable_navigation=disable_navigation, + disable_view=disable_view, + disable_export=disable_export, + disable_roi=disable_roi, + disable_profile=disable_profile, + disable_all=disable_all, + hidden_tools=hidden_tools, + hide_display=hide_display, + hide_histogram=hide_histogram, + hide_stats=hide_stats, + hide_navigation=hide_navigation, + hide_view=hide_view, + hide_export=hide_export, + hide_roi=hide_roi, + hide_profile=hide_profile, + hide_all=hide_all, + ncols=ncols, size=size, smooth=smooth, zoom=zoom, + zoom_row=zoom_row, zoom_col=zoom_col, + link_zoom=link_zoom, link_pan=link_pan, link_contrast=link_contrast, + diff_mode=diff_mode, view_box=view_box, + display_bin=display_bin, state=state, _t0=_t0) + + def _init_sync(self, *, data, labels, title, cmap, pixel_size, + scale_bar_visible, show_fft, fft_window, + show_controls, show_stats, log_scale, auto_contrast, + vmin, vmax, disabled_tools, + disable_display, disable_histogram, disable_stats, + disable_navigation, disable_view, disable_export, + disable_roi, disable_profile, disable_all, + hidden_tools, hide_display, hide_histogram, hide_stats, + hide_navigation, hide_view, hide_export, hide_roi, + hide_profile, hide_all, + ncols, size, smooth, zoom, zoom_row, zoom_col, + link_zoom, link_pan, link_contrast, diff_mode, view_box, + display_bin, state, _t0): + import time as _time + self.widget_version = resolve_widget_version() + self._display_data = None # initialized after data setup + self._display_bin = 1 + + # Check if data is a Dataset2d and extract metadata + if hasattr(data, "array") and hasattr(data, "name") and hasattr(data, "sampling"): + if not title and data.name: + title = data.name + if pixel_size == 0.0 and hasattr(data, "units"): + units = list(data.units) + sampling_val = float(data.sampling[-1]) + if units[-1] in ("nm",): + pixel_size = sampling_val * 10 # nm → Å + elif units[-1] in ("Å", "angstrom", "A"): + pixel_size = sampling_val + data = data.array + + # Convert input to NumPy (handles NumPy, CuPy, PyTorch) + if isinstance(data, list): + images = [to_numpy(d) for d in data] + + # Check if all images have the same shape + shapes = [img.shape for img in images] + if len(set(shapes)) > 1: + # Different sizes - resize all to the largest + max_h = max(s[0] for s in shapes) + max_w = max(s[1] for s in shapes) + images = [_resize_image(img, max_h, max_w) for img in images] + + data = np.stack(images) + else: + data = to_numpy(data) + + # Ensure 3D shape (N, H, W) + if data.ndim == 2: + data = data[np.newaxis, ...] + + # Avoid redundant copy: np.asarray is a no-op when already float32 + contiguous + if data.dtype == np.float32: + self._data = np.array(data, dtype=np.float32, copy=True) + else: + self._data = np.asarray(data, dtype=np.float32) + # Store originals for rotation reset — views into _data (no copy). + # Only materialized as independent copies when a rotation is applied. + self._data_original = [self._data[i] for i in range(self._data.shape[0])] + self._originals_are_views = True + self.n_images = int(data.shape[0]) + self.height = int(data.shape[1]) + self.width = int(data.shape[2]) + self.image_rotations = [0] * self.n_images + + # Labels + if labels is None: + self.labels = [f"Image {i+1}" for i in range(self.n_images)] + else: + self.labels = list(labels) + + # Options + self.title = title + self.cmap = cmap + self.pixel_size = pixel_size + self.scale_bar_visible = scale_bar_visible + self.size = size + self.smooth = smooth + # view_box sugar: sets zoom + zoom_row/col to center on box + if view_box is not None: + r0, r1, c0, c1 = [float(v) for v in view_box] + box_h = max(1.0, r1 - r0) + box_w = max(1.0, c1 - c0) + zoom = float(min(self.height / box_h, self.width / box_w)) + zoom_row = (r0 + r1) / 2 + zoom_col = (c0 + c1) / 2 + self.initial_zoom = zoom + self.zoom_row = zoom_row + self.zoom_col = zoom_col + self.link_zoom = link_zoom + self.link_pan = link_pan + self.link_contrast = link_contrast + self.diff_mode = diff_mode if self.n_images >= 2 else False + if show_fft and self.height * self.width > 2048 * 2048: + warnings.warn( + f"FFT on {self.height}×{self.width} image ({self.height * self.width / 1e6:.1f}M pixels) " + f"may be slow. Consider using ROI FFT for a sub-region.", + stacklevel=2, + ) + self.show_fft = show_fft + self.fft_window = fft_window + self.show_controls = show_controls + self.show_stats = show_stats + self.log_scale = log_scale + self.auto_contrast = auto_contrast + # Accept scalar OR list for vmin/vmax. List → per-image (vmins/vmaxs). + if isinstance(vmin, (list, tuple)) or isinstance(vmax, (list, tuple)): + n = self.n_images + def _expand(v): + if v is None: return [None] * n + if isinstance(v, (list, tuple)): + if len(v) != n: + raise ValueError(f"vmin/vmax list length {len(v)} != n_images {n}") + return [None if x is None else float(x) for x in v] + return [float(v)] * n + self.vmins = _expand(vmin) + self.vmaxs = _expand(vmax) + self.vmin = None + self.vmax = None + else: + self.vmin = vmin + self.vmax = vmax + self.disabled_tools = self._build_disabled_tools( + disabled_tools=disabled_tools, + disable_display=disable_display, + disable_histogram=disable_histogram, + disable_stats=disable_stats, + disable_navigation=disable_navigation, + disable_view=disable_view, + disable_export=disable_export, + disable_roi=disable_roi, + disable_profile=disable_profile, + disable_all=disable_all, + ) + self.hidden_tools = self._build_hidden_tools( + hidden_tools=hidden_tools, + hide_display=hide_display, + hide_histogram=hide_histogram, + hide_stats=hide_stats, + hide_navigation=hide_navigation, + hide_view=hide_view, + hide_export=hide_export, + hide_roi=hide_roi, + hide_profile=hide_profile, + hide_all=hide_all, + ) + self.ncols = ncols + + # Auto-bin for display: keep full-res in _data, send binned to JS. + # GPU memory budget: ~2 GB for display buffers (128 MB per image at 4K). + # At 4K: max ~16 full-res. Beyond that, auto-downsample. + if display_bin == "auto": + # Each 4K image needs ~192 MB GPU buffers (float32 + RGBA + read) + # Tested: 12×4K (2.3 GB) works, 24×4K (4.6 GB) OOMs + # Budget: 2.5 GB allows 12×4K full-res, bins above that + gpu_budget_mb = self._GPU_DISPLAY_BUDGET_MB + per_image_mb = (self.height * self.width * 4 * 3) / (1024 * 1024) # 3 buffers + total_mb = self.n_images * per_image_mb + if total_mb > gpu_budget_mb: + # Find minimum bin factor to fit + for bf in [2, 4, 8]: + binned_mb = self.n_images * per_image_mb / (bf * bf) + if binned_mb <= gpu_budget_mb: + self._display_bin = bf + break + else: + self._display_bin = 8 + elif isinstance(display_bin, int) and display_bin > 1: + self._display_bin = display_bin + + if self._display_bin > 1: + from quantem.widget.array_utils import bin2d + orig_h, orig_w = self._data.shape[1], self._data.shape[2] + self._display_data = bin2d(self._data, factor=self._display_bin, mode="mean") + self.height = int(self._display_data.shape[1]) + self.width = int(self._display_data.shape[2]) + if pixel_size > 0: + self.pixel_size = pixel_size * self._display_bin + self._display_bin_factor = self._display_bin + print(f" Display bin {self._display_bin}×: {orig_h}×{orig_w} → {self.height}×{self.width} ({self._display_data.nbytes // 1024 // 1024} MB)") + else: + self._display_data = self._data + self._display_bin_factor = 1 + + # Compute initial stats (from full-res data) + self._compute_all_stats() + + # Send display data to JS (possibly binned) + self._update_all_frames() + + self.selected_idx = 0 + + if state is not None: + if isinstance(state, (str, pathlib.Path)): + state = unwrap_state_payload( + json.loads(pathlib.Path(state).read_text()), + require_envelope=True, + ) + else: + state = unwrap_state_payload(state) + self.load_state_dict(state) + + # Stash wall-clock start on the instance; the observer below prints the + # TRUE end-to-end time after JS signals first paint. The Python-only + # __init__ number is misleading for widget UX — a widget is not "done" + # until the browser has painted its first frame. + self._init_t0 = _t0 + self._init_py_elapsed_ms = (_time.perf_counter() - _t0) * 1000 + self.observe(self._on_first_render, names=["_js_rendered"]) + + def _on_first_render(self, change): + import time as _time + if not change.get("new"): + return + total_ms = (_time.perf_counter() - self._init_t0) * 1000 + py_ms = self._init_py_elapsed_ms + shape = (f"{self.n_images}×{self.height}×{self.width}" + if self.n_images > 1 else f"{self.height}×{self.width}") + mem = self._data.nbytes + mem_str = f"{mem / (1 << 20):.0f} MB" if mem >= 1 << 20 else f"{mem / (1 << 10):.0f} KB" + # Expose as attributes so tests and notebooks can assert on them. + # These are the ground truth for "did JS actually paint" — if they're + # None, the JS side never signaled first render. + self.render_total_ms = int(total_ms) + self.render_python_build_ms = int(py_ms) + self.render_wire_js_ms = int(total_ms - py_ms) + print( + f"Show2D: {shape} {mem_str} — " + f"rendered in {total_ms:.0f} ms (Python build {py_ms:.0f} ms, " + f"wire+JS {total_ms - py_ms:.0f} ms)", + flush=True, + ) + # Detach observer: one-shot, we only care about the first paint. + try: + self.unobserve(self._on_first_render, names=["_js_rendered"]) + except Exception: + pass + + def set_image(self, data, labels=None): + """Replace the displayed image(s). Preserves all display settings.""" + if hasattr(data, "array") and hasattr(data, "name") and hasattr(data, "sampling"): + data = data.array + if isinstance(data, list): + images = [to_numpy(d) for d in data] + shapes = [img.shape for img in images] + if len(set(shapes)) > 1: + max_h = max(s[0] for s in shapes) + max_w = max(s[1] for s in shapes) + images = [_resize_image(img, max_h, max_w) for img in images] + data = np.stack(images) + else: + data = to_numpy(data) + if data.ndim == 2: + data = data[np.newaxis, ...] + if data.dtype == np.float32: + self._data = np.array(data, dtype=np.float32, copy=True) + else: + self._data = np.asarray(data, dtype=np.float32) + self._data_original = [self._data[i] for i in range(self._data.shape[0])] + self._originals_are_views = True + self.n_images = int(data.shape[0]) + + # Auto-bin for display (reuse existing _display_bin or recompute) + gpu_budget_mb = 2500 + per_image_mb = (data.shape[1] * data.shape[2] * 4 * 3) / (1024 * 1024) + total_mb = self.n_images * per_image_mb + self._display_bin = 1 + if total_mb > gpu_budget_mb: + for bf in [2, 4, 8]: + if total_mb / (bf * bf) <= gpu_budget_mb: + self._display_bin = bf + break + else: + self._display_bin = 8 + + if self._display_bin > 1: + from quantem.widget.array_utils import bin2d + self._display_data = bin2d(self._data, factor=self._display_bin, mode="mean") + self.height = int(self._display_data.shape[1]) + self.width = int(self._display_data.shape[2]) + self._display_bin_factor = self._display_bin + print(f" Display bin {self._display_bin}×: {data.shape[1]}×{data.shape[2]} → {self.height}×{self.width}") + else: + self._display_data = self._data + self.height = int(data.shape[1]) + self.width = int(data.shape[2]) + self._display_bin_factor = 1 + + self.image_rotations = [0] * self.n_images + if labels is not None: + self.labels = list(labels) + else: + self.labels = [f"Image {i+1}" for i in range(self.n_images)] + self.selected_idx = 0 + self._compute_all_stats() + self._update_all_frames() + + def __repr__(self) -> str: + if self.n_images > 1: + shape = f"{self.n_images}×{self.height}×{self.width}" + return f"Show2D({shape}, idx={self.selected_idx}, cmap={self.cmap})" + return f"Show2D({self.height}×{self.width}, cmap={self.cmap})" + + def _repr_mimebundle_(self, **kwargs): + """Return widget view + (optionally) static PNG fallback. + + Live Jupyter renders the interactive widget; the PNG fallback is only + consumed by nbsphinx / GitHub / nbviewer when the widget view cannot be + rendered. Building the fallback runs matplotlib over every gallery image + (~1.7 s for a 30×512² stack) and that cost pays off only in static builds. + Gate it behind ``QUANTEM_WIDGET_STATIC_FALLBACK=1`` so interactive sessions + return immediately. + """ + bundle = super()._repr_mimebundle_(**kwargs) + if not os.environ.get("QUANTEM_WIDGET_STATIC_FALLBACK"): + return bundle + data_dict = bundle[0] if isinstance(bundle, tuple) else bundle + n = self.n_images + ncols = min(self.ncols, n) + nrows = math.ceil(n / ncols) + cell = 4 + fig, axes = plt.subplots( + nrows, ncols, + figsize=(cell * ncols, cell * nrows), + squeeze=False, + ) + max_preview = 256 + for i in range(nrows * ncols): + r, c = divmod(i, ncols) + ax = axes[r][c] + if i < n: + img = self._data[i] + h, w = img.shape + if h > max_preview or w > max_preview: + step = max(h // max_preview, w // max_preview, 1) + img = img[::step, ::step] + ax.imshow(img, cmap=self.cmap, origin="upper") + ax.set_title(self.labels[i], fontsize=10) + ax.axis("off") + if self.title: + fig.suptitle(self.title, fontsize=12) + fig.tight_layout() + buf = io.BytesIO() + fig.savefig(buf, format="png", dpi=120, bbox_inches="tight") + plt.close(fig) + data_dict["image/png"] = base64.b64encode(buf.getvalue()).decode("ascii") + if isinstance(bundle, tuple): + return (data_dict, bundle[1]) + return data_dict + + def _normalize_frame(self, frame: np.ndarray) -> np.ndarray: + if self.log_scale: + frame = np.log1p(np.maximum(frame, 0)) + if self.vmin is not None and self.vmax is not None: + vmin = float(self.vmin) + vmax = float(self.vmax) + if self.log_scale: + vmin = float(np.log1p(max(vmin, 0))) + vmax = float(np.log1p(max(vmax, 0))) + elif self.auto_contrast: + vmin = float(np.percentile(frame, 2)) + vmax = float(np.percentile(frame, 98)) + else: + vmin = float(frame.min()) + vmax = float(frame.max()) + if vmax > vmin: + normalized = np.clip((frame - vmin) / (vmax - vmin) * 255, 0, 255) + return normalized.astype(np.uint8) + return np.zeros(frame.shape, dtype=np.uint8) + + def save_image( + self, + path: str | pathlib.Path, + *, + idx: int | None = None, + format: str | None = None, + dpi: int = 150, + title: bool | str = False, + colorbar: bool = False, + scalebar: bool = False, + ) -> pathlib.Path: + """Save current image as PNG, PDF, or TIFF. + + When ``title``, ``colorbar``, or ``scalebar`` are enabled, the output + is a publication-quality figure rendered via matplotlib. Otherwise a + raw colormapped image is saved directly (faster, exact pixel output). + + Parameters + ---------- + path : str or pathlib.Path + Output file path. + idx : int, optional + Image index in gallery mode. Defaults to current selected_idx. + format : str, optional + 'png', 'pdf', or 'tiff'. If omitted, inferred from file extension. + dpi : int, default 150 + Output DPI. + title : bool or str, default False + ``True`` uses the widget title, a string sets a custom title. + colorbar : bool, default False + Include a colorbar showing the intensity mapping. + scalebar : bool, default False + Include a scale bar (requires ``pixel_size > 0``). + + Returns + ------- + pathlib.Path + The written file path. + """ + from matplotlib import colormaps + from PIL import Image + + path = pathlib.Path(path) + fmt = (format or path.suffix.lstrip(".").lower() or "png").lower() + if fmt not in ("png", "pdf", "tiff", "tif"): + raise ValueError(f"Unsupported format: {fmt!r}. Use 'png', 'pdf', or 'tiff'.") + + i = idx if idx is not None else self.selected_idx + if i < 0 or i >= self.n_images: + raise IndexError(f"Image index {i} out of range [0, {self.n_images})") + + frame = self._data[i] + normalized = self._normalize_frame(frame) + cmap_fn = colormaps.get_cmap(self.cmap) + path.parent.mkdir(parents=True, exist_ok=True) + + use_figure = title or colorbar or scalebar + if not use_figure: + rgba = (cmap_fn(normalized / 255.0) * 255).astype(np.uint8) + img = Image.fromarray(rgba) + if fmt == "pdf": + Image.init() + img = img.convert("RGB") + img.save(str(path), dpi=(dpi, dpi)) + return path + + # Publication-quality figure via matplotlib + h, w = frame.shape + aspect = h / w + fig_w = 6 + fig, ax = plt.subplots(figsize=(fig_w, fig_w * aspect)) + im = ax.imshow(normalized, cmap=cmap_fn, vmin=0, vmax=255, origin="upper") + ax.axis("off") + + if title: + label = title if isinstance(title, str) else self.title + if label: + ax.set_title(label, fontsize=14, fontweight="bold", pad=8) + + if colorbar: + # Map 0–255 back to data-space values for tick labels + if self.log_scale: + frame_proc = np.log1p(np.maximum(frame, 0)) + else: + frame_proc = frame + if self.vmin is not None and self.vmax is not None: + dmin = float(self.vmin) + dmax = float(self.vmax) + if self.log_scale: + dmin = float(np.log1p(max(dmin, 0))) + dmax = float(np.log1p(max(dmax, 0))) + elif self.auto_contrast: + dmin = float(np.percentile(frame_proc, 2)) + dmax = float(np.percentile(frame_proc, 98)) + else: + dmin = float(frame_proc.min()) + dmax = float(frame_proc.max()) + cb = fig.colorbar(im, ax=ax, fraction=0.046, pad=0.04) + n_ticks = 5 + tick_positions = np.linspace(0, 255, n_ticks) + tick_labels = [f"{dmin + (dmax - dmin) * t / 255:.4g}" for t in tick_positions] + cb.set_ticks(tick_positions) + cb.set_ticklabels(tick_labels) + + if scalebar and self.pixel_size > 0: + from matplotlib.patches import FancyBboxPatch + # Compute a nice scale bar length + target_frac = 0.2 # ~20% of image width + raw_length_px = target_frac * w + raw_length_phys = raw_length_px * self.pixel_size # in Å + nice = _round_to_nice(raw_length_phys) + bar_px = nice / self.pixel_size + if nice >= 10: + label_text = f"{nice / 10:.4g} nm" + else: + label_text = f"{nice:.4g} Å" + margin = 0.03 + bar_y = h * (1 - margin) - 2 + bar_x = w * (1 - margin) - bar_px + ax.plot([bar_x, bar_x + bar_px], [bar_y, bar_y], + color="white", linewidth=3, solid_capstyle="butt") + ax.plot([bar_x, bar_x + bar_px], [bar_y, bar_y], + color="black", linewidth=1, solid_capstyle="butt") + ax.text(bar_x + bar_px / 2, bar_y - h * 0.02, label_text, + color="white", fontsize=10, fontweight="bold", + ha="center", va="bottom", + path_effects=[ + matplotlib.patheffects.withStroke(linewidth=2, foreground="black") + ]) + + fig.savefig(str(path), dpi=dpi, bbox_inches="tight", + facecolor="white", pad_inches=0.1) + plt.close(fig) + return path + + def state_dict(self): + return { + "title": self.title, + "cmap": self.cmap, + "log_scale": self.log_scale, + "auto_contrast": self.auto_contrast, + "vmin": self.vmin, + "vmax": self.vmax, + "show_stats": self.show_stats, + "show_fft": self.show_fft, + "fft_window": self.fft_window, + "show_controls": self.show_controls, + "disabled_tools": self.disabled_tools, + "hidden_tools": self.hidden_tools, + "pixel_size": self.pixel_size, + "scale_bar_visible": self.scale_bar_visible, + "size": self.size, + "smooth": self.smooth, + "initial_zoom": self.initial_zoom, + "vmins": self.vmins, + "vmaxs": self.vmaxs, + "link_zoom": self.link_zoom, + "link_pan": self.link_pan, + "link_contrast": self.link_contrast, + "zoom_row": self.zoom_row, + "zoom_col": self.zoom_col, + "diff_mode": self.diff_mode, + "ncols": self.ncols, + "selected_idx": self.selected_idx, + "roi_active": self.roi_active, + "roi_list": self.roi_list, + "roi_selected_idx": self.roi_selected_idx, + "profile_line": self.profile_line, + "image_rotations": list(self.image_rotations), + "display_bin": self._display_bin, + } + + def save(self, path: str): + save_state_file(path, "Show2D", self.state_dict()) + + def load_state_dict(self, state): + for key, val in state.items(): + # Silent migrations for renamed keys in older saved state files. + if key == "pixel_size_angstrom": + key = "pixel_size" + elif key == "canvas_size": + key = "size" + if key == "display_bin": + self._display_bin = val + continue + if hasattr(self, key): + setattr(self, key, val) + + def summary(self): + lines = [self.title or "Show2D", "═" * 32] + if self.n_images > 1: + lines.append(f"Image: {self.n_images}×{self.height}×{self.width} ({self.ncols} cols)") + else: + lines.append(f"Image: {self.height}×{self.width}") + if self.pixel_size > 0: + ps = self.pixel_size + if ps >= 10: + lines[-1] += f" ({ps / 10:.2f} nm/px)" + else: + lines[-1] += f" ({ps:.2f} Å/px)" + if hasattr(self, "_data") and self._data is not None: + arr = self._data + lines.append(f"Data: min={float(arr.min()):.4g} max={float(arr.max()):.4g} mean={float(arr.mean()):.4g}") + cmap = self.cmap + scale = "log" if self.log_scale else "linear" + if self.vmin is not None and self.vmax is not None: + contrast = f"vmin={self.vmin:.4g}, vmax={self.vmax:.4g}" + elif self.auto_contrast: + contrast = "auto contrast" + else: + contrast = "manual contrast" + display = f"{cmap} | {contrast} | {scale}" + if self.show_fft: + display += " | FFT" + if not self.fft_window: + display += " (no window)" + lines.append(f"Display: {display}") + if self.disabled_tools: + lines.append(f"Locked: {', '.join(self.disabled_tools)}") + if self.hidden_tools: + lines.append(f"Hidden: {', '.join(self.hidden_tools)}") + if self.roi_active and self.roi_list: + lines.append(f"ROI: {len(self.roi_list)} region(s)") + if self.profile_line: + p0, p1 = self.profile_line[0], self.profile_line[1] + lines.append(f"Profile: ({p0['row']:.0f}, {p0['col']:.0f}) → ({p1['row']:.0f}, {p1['col']:.0f})") + non_zero = [(i, r * 90) for i, r in enumerate(self.image_rotations) if r % 4 != 0] + if non_zero: + parts = [f"#{i}={deg}°" for i, deg in non_zero] + lines.append(f"Rotated: {', '.join(parts)}") + rt = getattr(self, "render_total_ms", None) + if rt is not None: + pb = getattr(self, "render_python_build_ms", 0) + wj = getattr(self, "render_wire_js_ms", 0) + lines.append(f"Rendered: {rt} ms total (Python build {pb} ms, wire+JS {wj} ms)") + else: + lines.append("Rendered: (pending first browser paint)") + print("\n".join(lines)) + + def _compute_all_stats(self): + """Compute statistics for all images (vectorized over all frames).""" + # Vectorized reduction over (H, W) is faster than per-image loops + # for large galleries (e.g. 12×4096×4096: 164ms vs 191ms). + axes = (1, 2) if self._data.ndim == 3 else None + self.stats_mean = np.mean(self._data, axis=axes).ravel().tolist() + self.stats_min = np.min(self._data, axis=axes).ravel().tolist() + self.stats_max = np.max(self._data, axis=axes).ravel().tolist() + self.stats_std = np.std(self._data, axis=axes).ravel().tolist() + + def _update_all_frames(self): + """Send display data to JS (possibly binned for large galleries).""" + data = self._display_data if self._display_data is not None else self._data + self.frame_bytes = data.tobytes() + + def _apply_rotations(self): + # Materialize originals as independent copies only when a non-zero + # rotation exists (they start as views into _data to avoid 800MB copy at init) + has_rotation = any( + (self.image_rotations[i] if i < len(self.image_rotations) else 0) % 4 != 0 + for i in range(len(self._data_original)) + ) + # No-rotation fast path: skip 30+ MB of redundant tobytes + stats recomputation + # on every widget init. The observer fires once when image_rotations = [0]*n + # is assigned in __init__; without this guard that triggered a full frame + # rebuild + stats recompute for a no-op. + if not has_rotation and self._originals_are_views: + return + if self._originals_are_views and has_rotation: + self._data_original = [img.copy() for img in self._data_original] + self._originals_are_views = False + rotated = [] + for i, orig in enumerate(self._data_original): + k = self.image_rotations[i] if i < len(self.image_rotations) else 0 + k = k % 4 + if k == 0: + rotated.append(orig) + else: + rotated.append(np.rot90(orig, k=k)) + # If shapes differ after rotation, center-pad all to max dims + shapes = [img.shape for img in rotated] + if len(set(shapes)) > 1: + max_h = max(s[0] for s in shapes) + max_w = max(s[1] for s in shapes) + padded = [] + for img in rotated: + h, w = img.shape + pad_top = (max_h - h) // 2 + pad_bot = max_h - h - pad_top + pad_left = (max_w - w) // 2 + pad_right = max_w - w - pad_left + padded.append(np.pad(img, ((pad_top, pad_bot), (pad_left, pad_right)), mode="constant", constant_values=0)) + rotated = padded + self._data = np.stack(rotated).astype(np.float32) + # Recompute display data if binning is active + if self._display_bin > 1: + from quantem.widget.array_utils import bin2d + self._display_data = bin2d(self._data, factor=self._display_bin, mode="mean") + else: + self._display_data = self._data + display = self._display_data if self._display_data is not None else self._data + self.height = int(display.shape[1]) + self.width = int(display.shape[2]) + self._compute_all_stats() + self._update_all_frames() + + @traitlets.observe("image_rotations") + def _on_image_rotations_changed(self, change): + if hasattr(self, "_data_original"): + self._apply_rotations() + + def rotate(self, idx: int, angle: int) -> Self: + """Rotate image ``idx`` by ``angle`` degrees (CCW-positive, matches np.rot90). + + Rotation convention follows ``np.rot90``:: + + angle | image_rotations | np.rot90 k | direction + ------+-----------------+------------+---------- + 90 | 1 | 1 | 90° CCW + 180 | 2 | 2 | 180° + -90 | 3 | 3 | 90° CW + 360 | 0 | 0 | identity + + Parameters + ---------- + idx : int + Image index in the gallery (0-based). + angle : int + Rotation angle in degrees (must be a multiple of 90). + Positive = counter-clockwise, negative = clockwise. + + Returns + ------- + Self + """ + if angle % 90 != 0: + raise ValueError(f"Rotation angle must be a multiple of 90°, got {angle}") + if idx < 0 or idx >= self.n_images: + raise IndexError(f"Image index {idx} out of range [0, {self.n_images})") + k = (angle // 90) % 4 + rots = list(self.image_rotations) + while len(rots) < self.n_images: + rots.append(0) + rots[idx] = (rots[idx] + k) % 4 + self.image_rotations = rots + return self + + def _sample_profile(self, row0, col0, row1, col1): + img = self._data[self.selected_idx] + h, w = img.shape + dc, dr = col1 - col0, row1 - row0 + length = (dc**2 + dr**2) ** 0.5 + n = max(2, int(np.ceil(length))) + t = np.linspace(0, 1, n) + cs = col0 + t * dc + rs = row0 + t * dr + ci = np.floor(cs).astype(int) + ri = np.floor(rs).astype(int) + cf = cs - ci + rf = rs - ri + c0c = np.clip(ci, 0, w - 1) + c1c = np.clip(ci + 1, 0, w - 1) + r0c = np.clip(ri, 0, h - 1) + r1c = np.clip(ri + 1, 0, h - 1) + return (img[r0c, c0c] * (1 - cf) * (1 - rf) + + img[r0c, c1c] * cf * (1 - rf) + + img[r1c, c0c] * (1 - cf) * rf + + img[r1c, c1c] * cf * rf).astype(np.float32) + + def set_profile(self, start: tuple, end: tuple): + """Set a line profile between two points (image pixel coordinates). + + Parameters + ---------- + start : tuple of (row, col) + Start point in pixel coordinates. + end : tuple of (row, col) + End point in pixel coordinates. + """ + row0, col0 = start + row1, col1 = end + self.profile_line = [ + {"row": float(row0), "col": float(col0)}, + {"row": float(row1), "col": float(col1)}, + ] + + def clear_profile(self): + """Clear the current line profile.""" + self.profile_line = [] + + def _upsert_selected_roi(self, updates: dict): + rois = list(self.roi_list) + color_cycle = ["#4fc3f7", "#81c784", "#ffb74d", "#ce93d8", "#ef5350", "#ffd54f", "#90a4ae", "#a1887f"] + defaults = { + "shape": "square", + "row": int(self.height // 2), + "col": int(self.width // 2), + "radius": 10, + "radius_inner": 5, + "width": 20, + "height": 20, + "line_width": 2, + "highlight": False, + "visible": True, + "locked": False, + } + if self.roi_selected_idx >= 0 and self.roi_selected_idx < len(rois): + current = {**defaults, **rois[self.roi_selected_idx]} + if not current.get("color"): + current["color"] = color_cycle[self.roi_selected_idx % len(color_cycle)] + rois[self.roi_selected_idx] = {**current, **updates} + else: + rois.append({**defaults, "color": color_cycle[len(rois) % len(color_cycle)], **updates}) + self.roi_selected_idx = len(rois) - 1 + self.roi_list = rois + self.roi_active = True + + def add_roi(self, row: int | None = None, col: int | None = None, shape: str = "square") -> Self: + with self.hold_sync(): + self.roi_selected_idx = -1 + self._upsert_selected_roi({ + "shape": shape, + "row": int(self.height // 2 if row is None else row), + "col": int(self.width // 2 if col is None else col), + }) + return self + + def clear_rois(self) -> Self: + with self.hold_sync(): + self.roi_list = [] + self.roi_selected_idx = -1 + self.roi_active = False + return self + + def delete_selected_roi(self) -> Self: + idx = int(self.roi_selected_idx) + if idx < 0 or idx >= len(self.roi_list): + return self + with self.hold_sync(): + rois = [roi for i, roi in enumerate(self.roi_list) if i != idx] + self.roi_list = rois + self.roi_selected_idx = min(idx, len(rois) - 1) if rois else -1 + if not rois: + self.roi_active = False + return self + + def set_roi(self, row: int, col: int, radius: int = 10) -> Self: + with self.hold_sync(): + self._upsert_selected_roi({"shape": "circle", "row": int(row), "col": int(col), "radius": int(radius)}) + return self + + def roi_circle(self, radius: int = 10) -> Self: + with self.hold_sync(): + self._upsert_selected_roi({"shape": "circle", "radius": int(radius)}) + return self + + def roi_square(self, half_size: int = 10) -> Self: + with self.hold_sync(): + self._upsert_selected_roi({"shape": "square", "radius": int(half_size)}) + return self + + def roi_rectangle(self, width: int = 20, height: int = 10) -> Self: + with self.hold_sync(): + self._upsert_selected_roi({"shape": "rectangle", "width": int(width), "height": int(height)}) + return self + + def roi_annular(self, inner: int = 5, outer: int = 10) -> Self: + with self.hold_sync(): + self._upsert_selected_roi({"shape": "annular", "radius_inner": int(inner), "radius": int(outer)}) + return self + + @property + def profile(self): + """Get profile line endpoints as [(row0, col0), (row1, col1)] or []. + + Returns + ------- + list of tuple + Line endpoints in pixel coordinates, or empty list if no profile. + """ + return [(p["row"], p["col"]) for p in self.profile_line] + + @property + def profile_values(self): + """Get intensity values along the profile line as a numpy array. + + Returns + ------- + np.ndarray or None + Float32 array of sampled intensities, or None if no profile. + """ + if len(self.profile_line) < 2: + return None + p0, p1 = self.profile_line + return self._sample_profile(p0["row"], p0["col"], p1["row"], p1["col"]) + + @property + def profile_distance(self): + """Get total distance of the profile line in calibrated units. + + Returns + ------- + float or None + Distance in angstroms (if pixel_size > 0) or pixels. + None if no profile line is set. + """ + if len(self.profile_line) < 2: + return None + p0, p1 = self.profile_line + dc = p1["col"] - p0["col"] + dr = p1["row"] - p0["row"] + dist_px = (dc**2 + dr**2) ** 0.5 + if self.pixel_size > 0: + return dist_px * self.pixel_size + return dist_px + + +bind_tool_runtime_api(Show2D, "Show2D") diff --git a/widget/src/quantem/widget/show4dstem.py b/widget/src/quantem/widget/show4dstem.py new file mode 100644 index 00000000..1fe94273 --- /dev/null +++ b/widget/src/quantem/widget/show4dstem.py @@ -0,0 +1,4337 @@ +""" +show4dstem: Fast interactive 4D-STEM viewer widget. + +Apple MPS GPU limit: PyTorch's MPS backend (Apple Silicon) has a hard limit +of ~2.1 billion elements (INT_MAX = 2^31 - 1) per tensor. Datasets exceeding +this automatically fall back to CPU, which is still fast on Apple Silicon +thanks to unified memory (CPU and GPU share the same RAM). + +CUDA GPUs do not have this limit. + +Common 4D-STEM sizes (float32): + + Scan Detector Elements Size MPS? + 128×128 128×128 268M 1.0 GB yes + 128×128 256×256 1,074M 4.0 GB yes + 256×256 128×128 1,074M 4.0 GB yes + 256×256 192×192 2,416M 9.0 GB no (auto CPU, still fast) + 256×256 256×256 4,295M 16.0 GB no (auto CPU, still fast) + 512×512 256×256 17,180M 64.0 GB no (auto CPU) + +To reduce data size, bin k-space at the dataset level before viewing: + + dataset = dataset.bin(2, axes=(2, 3)) # 2x2 k-space binning + widget = Show4DSTEM(dataset) +""" + +import hashlib +import json +import math +import pathlib +import time +from datetime import datetime, timezone +from typing import Any, Self +from uuid import uuid4 + +import anywidget +import numpy as np +import torch +import traitlets + +from quantem.core.config import validate_device +from quantem.widget.array_utils import to_numpy +from quantem.widget.json_state import ( + build_json_header, + resolve_widget_version, + save_state_file, + unwrap_state_payload, +) +from quantem.widget.tool_parity import ( + bind_tool_runtime_api, + build_tool_groups, + normalize_tool_groups, +) + + +def _format_memory(nbytes: int) -> str: + if nbytes >= 1 << 30: return f"{nbytes / (1 << 30):.1f} GB" + if nbytes >= 1 << 20: return f"{nbytes / (1 << 20):.0f} MB" + if nbytes >= 1 << 10: return f"{nbytes / (1 << 10):.0f} KB" + return f"{nbytes} B" + + +# ============================================================================ +# Constants +# ============================================================================ +DEFAULT_BF_RATIO = 0.125 # BF disk radius as fraction of detector size (1/8) +SPARSE_MASK_THRESHOLD = 0.2 # Use sparse indexing below this mask coverage +MIN_LOG_VALUE = 1e-10 # Minimum value for log scale to avoid log(0) +DEFAULT_VI_ROI_RATIO = 0.15 # Default VI ROI size as fraction of scan dimension + +class Show4DSTEM(anywidget.AnyWidget): + """ + Fast interactive 4D-STEM viewer with advanced features. + + Optimized for speed with binary transfer and pre-normalization. + Works with NumPy and PyTorch arrays. + + Parameters + ---------- + data : Dataset4dstem or array_like + Dataset4dstem object (calibration auto-extracted), 4D array + of shape (scan_rows, scan_cols, det_rows, det_cols), or 5D array + of shape (n_frames, scan_rows, scan_cols, det_rows, det_cols) + for time-series or tilt-series data. + scan_shape : tuple, optional + If data is flattened (N, det_rows, det_cols), provide scan dimensions. + pixel_size : float, optional + Pixel size in Å (real-space). Used for scale bar. + Auto-extracted from Dataset4dstem if not provided. + k_pixel_size : float, optional + Detector pixel size in mrad (k-space). Used for scale bar. + Auto-extracted from Dataset4dstem if not provided. + center : tuple[float, float], optional + (center_row, center_col) of the diffraction pattern in pixels. + If not provided, defaults to detector center. + bf_radius : float, optional + Bright field disk radius in pixels. If not provided, estimated as 1/8 of detector size. + precompute_virtual_images : bool, default True + Precompute BF/ABF/LAADF/HAADF virtual images for preset switching. + frame_dim_label : str, optional + Label for the frame dimension when 5D data is provided. + Defaults to "Frame". Common values: "Tilt", "Time", "Focus". + disabled_tools : list of str, optional + Tool groups to lock while still showing controls. Supported: + ``"display"``, ``"histogram"``, ``"stats"``, ``"navigation"``, + ``"playback"``, ``"view"``, ``"export"``, ``"roi"``, + ``"profile"``, ``"fft"``, ``"virtual"``, ``"frame"``, ``"all"``. + disable_* : bool, optional + Convenience flags mirroring ``disabled_tools`` for each tool group, + plus ``disable_all``. + hidden_tools : list of str, optional + Tool groups to hide from the UI. Uses the same keys as + ``disabled_tools``. + hide_* : bool, optional + Convenience flags mirroring ``disable_*`` for ``hidden_tools``. + + Examples + -------- + >>> # From Dataset4dstem (calibration auto-extracted) + >>> from quantem.core.io.file_readers import read_emdfile_to_4dstem + >>> dataset = read_emdfile_to_4dstem("data.h5") + >>> Show4DSTEM(dataset) + + >>> # From raw array with manual calibration + >>> import numpy as np + >>> data = np.random.rand(64, 64, 128, 128) + >>> Show4DSTEM(data, pixel_size=2.39, k_pixel_size=0.46) + + >>> # With raster animation + >>> widget = Show4DSTEM(dataset) + >>> widget.raster(step=2, interval_ms=50) + + >>> # 5D time-series or tilt-series data + >>> data_5d = np.random.rand(20, 64, 64, 128, 128) # 20 frames + >>> Show4DSTEM(data_5d, frame_dim_label="Tilt") + """ + + _esm = pathlib.Path(__file__).parent / "static" / "show4dstem.js" + _css = pathlib.Path(__file__).parent / "static" / "show4dstem.css" + + # Position in scan space + widget_version = traitlets.Unicode("unknown").tag(sync=True) + title = traitlets.Unicode("").tag(sync=True) + pos_row = traitlets.Int(0).tag(sync=True) + pos_col = traitlets.Int(0).tag(sync=True) + + # Shape of scan space (for slider bounds) + shape_rows = traitlets.Int(1).tag(sync=True) + shape_cols = traitlets.Int(1).tag(sync=True) + + # Detector shape for frontend + det_rows = traitlets.Int(1).tag(sync=True) + det_cols = traitlets.Int(1).tag(sync=True) + + # Raw float32 frame as bytes (JS handles scale/colormap for real-time interactivity) + frame_bytes = traitlets.Bytes(b"").tag(sync=True) + + # Global min/max for DP normalization (computed once from sampled frames) + dp_global_min = traitlets.Float(0.0).tag(sync=True) + dp_global_max = traitlets.Float(1.0).tag(sync=True) + + # ========================================================================= + # Detector Calibration (for presets and scale bar) + # ========================================================================= + center_col = traitlets.Float(0.0).tag(sync=True) # Detector center col + center_row = traitlets.Float(0.0).tag(sync=True) # Detector center row + bf_radius = traitlets.Float(0.0).tag(sync=True) # BF disk radius (pixels) + + # ========================================================================= + # ROI Drawing (for virtual imaging) + # roi_radius is multi-purpose by mode: + # - circle: radius of circle + # - square: half-size (distance from center to edge) + # - annular: outer radius (roi_radius_inner = inner radius) + # - rect: uses roi_width/roi_height instead + # ========================================================================= + roi_active = traitlets.Bool(False).tag(sync=True) + roi_mode = traitlets.Unicode("point").tag(sync=True) + roi_center_col = traitlets.Float(0.0).tag(sync=True) + roi_center_row = traitlets.Float(0.0).tag(sync=True) + # Compound trait for batched row+col updates (JS sends both at once, 1 observer fires) + roi_center = traitlets.List(traitlets.Float(), default_value=[0.0, 0.0]).tag(sync=True) + roi_radius = traitlets.Float(10.0).tag(sync=True) + roi_radius_inner = traitlets.Float(5.0).tag(sync=True) + roi_width = traitlets.Float(20.0).tag(sync=True) + roi_height = traitlets.Float(10.0).tag(sync=True) + + # ========================================================================= + # Virtual Image (ROI-based, updates as you drag ROI on DP) + # ========================================================================= + virtual_image_bytes = traitlets.Bytes(b"").tag(sync=True) # Raw float32 + vi_data_min = traitlets.Float(0.0).tag(sync=True) # Min of current VI for normalization + vi_data_max = traitlets.Float(1.0).tag(sync=True) # Max of current VI for normalization + + # ========================================================================= + # VI ROI (real-space region selection for summed DP) + # ========================================================================= + vi_roi_mode = traitlets.Unicode("off").tag(sync=True) # "off", "circle", "rect" + vi_roi_center_row = traitlets.Float(0.0).tag(sync=True) + vi_roi_center_col = traitlets.Float(0.0).tag(sync=True) + vi_roi_radius = traitlets.Float(5.0).tag(sync=True) + vi_roi_width = traitlets.Float(10.0).tag(sync=True) + vi_roi_height = traitlets.Float(10.0).tag(sync=True) + summed_dp_bytes = traitlets.Bytes(b"").tag(sync=True) # Summed DP from VI ROI + summed_dp_count = traitlets.Int(0).tag(sync=True) # Number of positions summed + + # ========================================================================= + # Scale Bar + # ========================================================================= + pixel_size = traitlets.Float(1.0).tag(sync=True) # Å per pixel (real-space) + k_pixel_size = traitlets.Float(1.0).tag(sync=True) # mrad per pixel (k-space) + k_calibrated = traitlets.Bool(False).tag(sync=True) # True if k-space has mrad calibration + + # ========================================================================= + # Path Animation (programmatic crosshair control) + # ========================================================================= + path_playing = traitlets.Bool(False).tag(sync=True) + path_index = traitlets.Int(0).tag(sync=True) + path_length = traitlets.Int(0).tag(sync=True) + path_interval_ms = traitlets.Int(100).tag(sync=True) # ms between frames + path_loop = traitlets.Bool(True).tag(sync=True) # loop when reaching end + + # ========================================================================= + # Auto-detection trigger (frontend sets to True, backend resets to False) + # ========================================================================= + auto_detect_trigger = traitlets.Bool(False).tag(sync=True) + + # ========================================================================= + # Statistics for display (mean, min, max, std) + # ========================================================================= + dp_stats = traitlets.List(traitlets.Float(), default_value=[0.0, 0.0, 0.0, 0.0]).tag(sync=True) + vi_stats = traitlets.List(traitlets.Float(), default_value=[0.0, 0.0, 0.0, 0.0]).tag(sync=True) + mask_dc = traitlets.Bool(True).tag(sync=True) # Mask center pixel for DP stats + + # ========================================================================= + # Display settings (synced for programmatic export parity) + # ========================================================================= + dp_colormap = traitlets.Unicode("inferno").tag(sync=True) + vi_colormap = traitlets.Unicode("inferno").tag(sync=True) + fft_colormap = traitlets.Unicode("inferno").tag(sync=True) + + dp_scale_mode = traitlets.Unicode("linear").tag(sync=True) # "linear" | "log" | "power" + vi_scale_mode = traitlets.Unicode("linear").tag(sync=True) # "linear" | "log" | "power" + fft_scale_mode = traitlets.Unicode("linear").tag(sync=True) # "linear" | "log" | "power" + + dp_power_exp = traitlets.Float(0.5).tag(sync=True) + vi_power_exp = traitlets.Float(0.5).tag(sync=True) + fft_power_exp = traitlets.Float(0.5).tag(sync=True) + + dp_vmin_pct = traitlets.Float(0.0).tag(sync=True) + dp_vmax_pct = traitlets.Float(100.0).tag(sync=True) + vi_vmin_pct = traitlets.Float(0.0).tag(sync=True) + vi_vmax_pct = traitlets.Float(100.0).tag(sync=True) + fft_vmin_pct = traitlets.Float(0.0).tag(sync=True) + fft_vmax_pct = traitlets.Float(100.0).tag(sync=True) + + # Absolute intensity bounds (override percentile sliders when both set) + dp_vmin = traitlets.Float(None, allow_none=True).tag(sync=True) + dp_vmax = traitlets.Float(None, allow_none=True).tag(sync=True) + vi_vmin = traitlets.Float(None, allow_none=True).tag(sync=True) + vi_vmax = traitlets.Float(None, allow_none=True).tag(sync=True) + + fft_auto = traitlets.Bool(True).tag(sync=True) + show_fft = traitlets.Bool(False).tag(sync=True) + fft_window = traitlets.Bool(True).tag(sync=True) + show_controls = traitlets.Bool(True).tag(sync=True) + dp_show_colorbar = traitlets.Bool(False).tag(sync=True) + export_default_view = traitlets.Unicode("all").tag(sync=True) + export_default_format = traitlets.Unicode("png").tag(sync=True) + export_include_overlays = traitlets.Bool(True).tag(sync=True) + export_include_scalebar = traitlets.Bool(True).tag(sync=True) + export_default_dpi = traitlets.Int(300).tag(sync=True) + + # ========================================================================= + # Frame Animation (5D time/tilt series) + # ========================================================================= + frame_idx = traitlets.Int(0).tag(sync=True) + n_frames = traitlets.Int(1).tag(sync=True) + frame_dim_label = traitlets.Unicode("Frame").tag(sync=True) + frame_labels = traitlets.List(traitlets.Unicode(), []).tag(sync=True) + frame_playing = traitlets.Bool(False).tag(sync=True) + frame_loop = traitlets.Bool(True).tag(sync=True) + frame_fps = traitlets.Float(5.0).tag(sync=True) + frame_reverse = traitlets.Bool(False).tag(sync=True) + frame_boomerang = traitlets.Bool(False).tag(sync=True) + + # Export (GIF) + _gif_export_requested = traitlets.Bool(False).tag(sync=True) + _gif_data = traitlets.Bytes(b"").tag(sync=True) + _gif_metadata_json = traitlets.Unicode("").tag(sync=True) + + # Line Profile (for DP panel) + profile_line = traitlets.List(traitlets.Dict()).tag(sync=True) + profile_width = traitlets.Int(1).tag(sync=True) + + # ========================================================================= + # Tool visibility / locking + # ========================================================================= + disabled_tools = traitlets.List(traitlets.Unicode()).tag(sync=True) + hidden_tools = traitlets.List(traitlets.Unicode()).tag(sync=True) + + @classmethod + def _normalize_tool_groups(cls, tool_groups) -> list[str]: + return normalize_tool_groups("Show4DSTEM", tool_groups) + + @classmethod + def _build_disabled_tools( + cls, + disabled_tools=None, + disable_display: bool = False, + disable_histogram: bool = False, + disable_stats: bool = False, + disable_navigation: bool = False, + disable_playback: bool = False, + disable_view: bool = False, + disable_export: bool = False, + disable_roi: bool = False, + disable_profile: bool = False, + disable_fft: bool = False, + disable_virtual: bool = False, + disable_frame: bool = False, + disable_all: bool = False, + ) -> list[str]: + return build_tool_groups( + "Show4DSTEM", + tool_groups=disabled_tools, + all_flag=disable_all, + flag_map={ + "display": disable_display, + "histogram": disable_histogram, + "stats": disable_stats, + "navigation": disable_navigation, + "playback": disable_playback, + "view": disable_view, + "export": disable_export, + "roi": disable_roi, + "profile": disable_profile, + "fft": disable_fft, + "virtual": disable_virtual, + "frame": disable_frame, + }, + ) + + @classmethod + def _build_hidden_tools( + cls, + hidden_tools=None, + hide_display: bool = False, + hide_histogram: bool = False, + hide_stats: bool = False, + hide_navigation: bool = False, + hide_playback: bool = False, + hide_view: bool = False, + hide_export: bool = False, + hide_roi: bool = False, + hide_profile: bool = False, + hide_fft: bool = False, + hide_virtual: bool = False, + hide_frame: bool = False, + hide_all: bool = False, + ) -> list[str]: + return build_tool_groups( + "Show4DSTEM", + tool_groups=hidden_tools, + all_flag=hide_all, + flag_map={ + "display": hide_display, + "histogram": hide_histogram, + "stats": hide_stats, + "navigation": hide_navigation, + "playback": hide_playback, + "view": hide_view, + "export": hide_export, + "roi": hide_roi, + "profile": hide_profile, + "fft": hide_fft, + "virtual": hide_virtual, + "frame": hide_frame, + }, + ) + + @traitlets.validate("disabled_tools") + def _validate_disabled_tools(self, proposal): + return self._normalize_tool_groups(proposal["value"]) + + @traitlets.validate("hidden_tools") + def _validate_hidden_tools(self, proposal): + return self._normalize_tool_groups(proposal["value"]) + + def __init__( + self, + data: "Dataset4dstem | np.ndarray", + scan_shape: tuple[int, int] | None = None, + pixel_size: float | None = None, + k_pixel_size: float | None = None, + center: tuple[float, float] | None = None, + bf_radius: float | None = None, + precompute_virtual_images: bool = False, + frame_dim_label: str | None = None, + frame_labels: list[str] | None = None, + title: str = "", + disabled_tools: list[str] | None = None, + disable_display: bool = False, + disable_histogram: bool = False, + disable_stats: bool = False, + disable_navigation: bool = False, + disable_playback: bool = False, + disable_view: bool = False, + disable_export: bool = False, + disable_roi: bool = False, + disable_profile: bool = False, + disable_fft: bool = False, + disable_virtual: bool = False, + disable_frame: bool = False, + disable_all: bool = False, + hidden_tools: list[str] | None = None, + hide_display: bool = False, + hide_histogram: bool = False, + hide_stats: bool = False, + hide_navigation: bool = False, + hide_playback: bool = False, + hide_view: bool = False, + hide_export: bool = False, + hide_roi: bool = False, + hide_profile: bool = False, + hide_fft: bool = False, + hide_virtual: bool = False, + hide_frame: bool = False, + hide_all: bool = False, + show_fft: bool = False, + fft_window: bool = True, + show_controls: bool = True, + dp_vmin: float | None = None, + dp_vmax: float | None = None, + vi_vmin: float | None = None, + vi_vmax: float | None = None, + verbose: bool = True, + state=None, + **kwargs, + ): + super().__init__(**kwargs) + self.widget_version = resolve_widget_version() + _t0 = time.perf_counter() + _verbose = verbose + + _io_labels = None + + # Extract calibration from Dataset4dstem if provided + k_calibrated = False + if hasattr(data, "sampling") and hasattr(data, "array"): + # Dataset4dstem: extract calibration and array + # sampling = [scan_rows, scan_cols, det_rows, det_cols] + if not title and hasattr(data, "name") and data.name: + title = str(data.name) + units = getattr(data, "units", ["pixels"] * 4) + if pixel_size is None and units[0] in ("Å", "angstrom", "A", "nm"): + pixel_size = float(data.sampling[0]) + if units[0] == "nm": + pixel_size *= 10 # Convert nm to Å + if k_pixel_size is None and units[2] in ("mrad", "1/Å", "1/A"): + k_pixel_size = float(data.sampling[2]) + k_calibrated = True + data = data.array + + self.title = title + # Store calibration values (default to 1.0 if not provided) + self.pixel_size = pixel_size if pixel_size is not None else 1.0 + self.k_pixel_size = k_pixel_size if k_pixel_size is not None else 1.0 + self.k_calibrated = k_calibrated or (k_pixel_size is not None) + self.disabled_tools = self._build_disabled_tools( + disabled_tools=disabled_tools, + disable_display=disable_display, + disable_histogram=disable_histogram, + disable_stats=disable_stats, + disable_navigation=disable_navigation, + disable_playback=disable_playback, + disable_view=disable_view, + disable_export=disable_export, + disable_roi=disable_roi, + disable_profile=disable_profile, + disable_fft=disable_fft, + disable_virtual=disable_virtual, + disable_frame=disable_frame, + disable_all=disable_all, + ) + self.hidden_tools = self._build_hidden_tools( + hidden_tools=hidden_tools, + hide_display=hide_display, + hide_histogram=hide_histogram, + hide_stats=hide_stats, + hide_navigation=hide_navigation, + hide_playback=hide_playback, + hide_view=hide_view, + hide_export=hide_export, + hide_roi=hide_roi, + hide_profile=hide_profile, + hide_fft=hide_fft, + hide_virtual=hide_virtual, + hide_frame=hide_frame, + hide_all=hide_all, + ) + self.show_fft = show_fft + self.fft_window = fft_window + self.show_controls = show_controls + self.dp_vmin = dp_vmin + self.dp_vmax = dp_vmax + self.vi_vmin = vi_vmin + self.vi_vmax = vi_vmax + # Path animation (configured via set_path() or raster()) + self._path_points: list[tuple[int, int]] = [] + # Named user presets saved during this session + self._named_presets: dict[str, dict[str, Any]] = {} + # Session-scoped reproducibility log for all export calls + self._export_session_id = uuid4().hex + self._export_session_started_utc = datetime.now(timezone.utc).isoformat() + self._export_log: list[dict[str, Any]] = [] + # Sparse sampling state (for streaming/adaptive acquisition workflows) + self._sparse_samples: dict[tuple[int, int, int], np.ndarray] = {} + self._sparse_order: list[tuple[int, int, int]] = [] + # Convert to NumPy then PyTorch tensor using quantem device config + data_np = to_numpy(data) + device_str, _ = validate_device(None) # Get device from quantem config + self._device = torch.device(device_str) + # Remove saturated hot pixels in numpy (before any torch conversion) + saturated_value = 65535.0 if data_np.dtype == np.uint16 else 255.0 if data_np.dtype == np.uint8 else None + if data_np.dtype != np.float32: + _tc = time.perf_counter() + data_np = data_np.astype(np.float32) + if _verbose: + print(f" astype float32: {time.perf_counter() - _tc:.2f}s") + if saturated_value is not None: + data_np[data_np >= saturated_value] = 0 + # Handle dimensionality — 5D loads eagerly for instant frame switching + ndim = data_np.ndim + _tc = time.perf_counter() + if ndim == 5: + self.n_frames = data_np.shape[0] + self._scan_shape = (data_np.shape[1], data_np.shape[2]) + self._det_shape = (data_np.shape[3], data_np.shape[4]) + if data_np.size > 2**31 - 1 and device_str == "mps": + self._device = torch.device("cpu") + self._data = torch.from_numpy(data_np).to(self._device) + elif ndim == 3: + self.n_frames = 1 + if scan_shape is not None: + self._scan_shape = scan_shape + else: + n = data_np.shape[0] + side = int(n ** 0.5) + if side * side != n: + raise ValueError( + f"Cannot infer square scan_shape from N={n}. " + f"Provide scan_shape explicitly." + ) + self._scan_shape = (side, side) + self._det_shape = (data_np.shape[1], data_np.shape[2]) + # MPS backend can't handle tensors >INT_MAX elements; fall back to CPU + if data_np.size > 2**31 - 1 and device_str == "mps": + self._device = torch.device("cpu") + self._data = torch.from_numpy(data_np).to(self._device) + elif ndim == 4: + self.n_frames = 1 + self._scan_shape = (data_np.shape[0], data_np.shape[1]) + self._det_shape = (data_np.shape[2], data_np.shape[3]) + if data_np.size > 2**31 - 1 and device_str == "mps": + self._device = torch.device("cpu") + self._data = torch.from_numpy(data_np).to(self._device) + else: + raise ValueError(f"Expected 3D, 4D, or 5D array, got {ndim}D") + if _verbose: + if str(self._device) == "mps": + torch.mps.synchronize() + print(f" to {self._device}: {time.perf_counter() - _tc:.2f}s ({data_np.nbytes / 1e9:.1f} GB)") + + self.shape_rows = self._scan_shape[0] + self.shape_cols = self._scan_shape[1] + self.det_rows = self._det_shape[0] + self.det_cols = self._det_shape[1] + # Initial position at center + self.pos_row = self.shape_rows // 2 + self.pos_col = self.shape_cols // 2 + # Frame dimension label (for 5D time/tilt series UI) + self.frame_dim_label = frame_dim_label if frame_dim_label is not None else "Frame" + # Per-frame labels: explicit param > inferred > empty + resolved_labels = frame_labels or _io_labels or [] + self._frame_labels = resolved_labels + if resolved_labels: + self.frame_labels = list(resolved_labels) + # Histogram axis range — first frame is enough (JS does per-frame percentile clipping) + first_frame = self._data[0] if self._data.ndim == 5 else self._data + self.dp_global_min = max(float(first_frame.min()), MIN_LOG_VALUE) + self.dp_global_max = float(first_frame.max()) + # Cache coordinate tensors for mask creation (avoid repeated torch.arange) + self._det_row_coords = torch.arange(self.det_rows, device=self._device, dtype=torch.float32)[:, None] + self._det_col_coords = torch.arange(self.det_cols, device=self._device, dtype=torch.float32)[None, :] + self._scan_row_coords = torch.arange(self.shape_rows, device=self._device, dtype=torch.float32)[:, None] + self._scan_col_coords = torch.arange(self.shape_cols, device=self._device, dtype=torch.float32)[None, :] + self._sparse_mask = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=bool) + self._dose_map = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=np.float32) + # Setup center and BF radius + det_size = min(self.det_rows, self.det_cols) + if center is not None and bf_radius is not None: + self.center_row = float(center[0]) + self.center_col = float(center[1]) + self.bf_radius = float(bf_radius) + elif center is not None: + self.center_row = float(center[0]) + self.center_col = float(center[1]) + self.bf_radius = det_size * DEFAULT_BF_RATIO + elif bf_radius is not None: + self.center_col = float(self.det_cols / 2) + self.center_row = float(self.det_rows / 2) + self.bf_radius = float(bf_radius) + else: + # Neither provided - auto-detect from data + # Set defaults first (will be overwritten by auto-detect) + self.center_col = float(self.det_cols / 2) + self.center_row = float(self.det_rows / 2) + self.bf_radius = det_size * DEFAULT_BF_RATIO + # Auto-detect center and bf_radius from the data + _tc = time.perf_counter() + self.auto_detect_center(update_roi=False) + if _verbose: + print(f" auto_detect_center: {time.perf_counter() - _tc:.2f}s") + + # Pre-compute and cache common virtual images (BF, ABF, ADF) + # Each cache stores (bytes, stats) tuple + self._cached_bf_virtual = None + self._cached_abf_virtual = None + self._cached_adf_virtual = None + if precompute_virtual_images and self.n_frames == 1: + self._precompute_common_virtual_images() + + # Update frame when position changes (scale/colormap handled in JS) + self.observe(self._update_frame, names=["pos_row", "pos_col"]) + # Observe individual ROI params + self.observe(self._on_roi_change, names=[ + "roi_center_col", "roi_center_row", "roi_radius", "roi_radius_inner", + "roi_active", "roi_mode", "roi_width", "roi_height" + ]) + # Observe compound roi_center for batched updates from JS + self.observe(self._on_roi_center_change, names=["roi_center"]) + + # Initialize default ROI at BF center — batch to avoid redundant observer callbacks + with self.hold_trait_notifications(): + self.roi_center_col = self.center_col + self.roi_center_row = self.center_row + self.roi_center = [self.center_row, self.center_col] + self.roi_radius = self.bf_radius * 0.5 # Start with half BF radius + self.roi_active = True + + # Compute initial virtual image and frame (once, after all ROI traits are set) + _tc = time.perf_counter() + self._compute_virtual_image_from_roi() + self._update_frame() + if _verbose: + print(f" virtual image + frame: {time.perf_counter() - _tc:.2f}s") + + # Path animation: observe index changes from frontend + self.observe(self._on_path_index_change, names=["path_index"]) + self.observe(self._on_gif_export, names=["_gif_export_requested"]) + + # Frame animation (5D): observe frame_idx changes from frontend + self.observe(self._on_frame_idx_change, names=["frame_idx"]) + + # Auto-detect trigger: observe changes from frontend + self.observe(self._on_auto_detect_trigger, names=["auto_detect_trigger"]) + + # VI ROI: observe changes for summed DP computation + # Initialize VI ROI center to scan center with reasonable default sizes + self.vi_roi_center_row = float(self.shape_rows / 2) + self.vi_roi_center_col = float(self.shape_cols / 2) + # Set initial ROI size based on scan dimension + default_roi_size = max(3, min(self.shape_rows, self.shape_cols) * DEFAULT_VI_ROI_RATIO) + self.vi_roi_radius = float(default_roi_size) + self.vi_roi_width = float(default_roi_size * 2) + self.vi_roi_height = float(default_roi_size) + self.observe(self._on_vi_roi_change, names=[ + "vi_roi_mode", "vi_roi_center_row", "vi_roi_center_col", + "vi_roi_radius", "vi_roi_width", "vi_roi_height" + ]) + + if state is not None: + if isinstance(state, (str, pathlib.Path)): + state = unwrap_state_payload( + json.loads(pathlib.Path(state).read_text()), + require_envelope=True, + ) + else: + state = unwrap_state_payload(state) + self.load_state_dict(state) + + if _verbose: + shape = "x".join(str(s) for s in self._data.shape) + print(f"Show4DSTEM: {shape} {self._device}, {time.perf_counter() - _t0:.2f}s total") + + def set_image(self, data, scan_shape=None): + """Replace the 4D-STEM data. Preserves all display and ROI settings.""" + if hasattr(data, "sampling") and hasattr(data, "array"): + data = data.array + data_np = to_numpy(data) + saturated_value = 65535.0 if data_np.dtype == np.uint16 else 255.0 if data_np.dtype == np.uint8 else None + if data_np.dtype != np.float32: + data_np = data_np.astype(np.float32) + if saturated_value is not None: + data_np[data_np >= saturated_value] = 0 + if data_np.ndim == 5: + self.n_frames = data_np.shape[0] + self._scan_shape = (data_np.shape[1], data_np.shape[2]) + self._det_shape = (data_np.shape[3], data_np.shape[4]) + if data_np.size > 2**31 - 1 and str(self._device) == "mps": + self._device = torch.device("cpu") + self._data = torch.from_numpy(data_np).to(self._device) + elif data_np.ndim == 3: + self.n_frames = 1 + if scan_shape is not None: + self._scan_shape = scan_shape + else: + n = data_np.shape[0] + side = int(n ** 0.5) + if side * side != n: + raise ValueError(f"Cannot infer square scan_shape from N={n}. Provide scan_shape explicitly.") + self._scan_shape = (side, side) + self._det_shape = (data_np.shape[1], data_np.shape[2]) + self._data = torch.from_numpy(data_np).to(self._device) + elif data_np.ndim == 4: + self.n_frames = 1 + self._scan_shape = (data_np.shape[0], data_np.shape[1]) + self._det_shape = (data_np.shape[2], data_np.shape[3]) + self._data = torch.from_numpy(data_np).to(self._device) + else: + raise ValueError(f"Expected 3D, 4D, or 5D array, got {data_np.ndim}D") + self.frame_idx = 0 + self.shape_rows = self._scan_shape[0] + self.shape_cols = self._scan_shape[1] + self.det_rows = self._det_shape[0] + self.det_cols = self._det_shape[1] + first_frame = self._data[0] if self._data.ndim == 5 else self._data + self.dp_global_min = max(float(first_frame.min()), MIN_LOG_VALUE) + self.dp_global_max = float(first_frame.max()) + self._det_row_coords = torch.arange(self.det_rows, device=self._device, dtype=torch.float32)[:, None] + self._det_col_coords = torch.arange(self.det_cols, device=self._device, dtype=torch.float32)[None, :] + self._scan_row_coords = torch.arange(self.shape_rows, device=self._device, dtype=torch.float32)[:, None] + self._scan_col_coords = torch.arange(self.shape_cols, device=self._device, dtype=torch.float32)[None, :] + self._sparse_mask = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=bool) + self._dose_map = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=np.float32) + self._sparse_samples = {} + self._sparse_order = [] + self._cached_bf_virtual = None + self._cached_abf_virtual = None + self._cached_adf_virtual = None + with self.hold_trait_notifications(): + self.pos_row = min(self.pos_row, self.shape_rows - 1) + self.pos_col = min(self.pos_col, self.shape_cols - 1) + self._compute_virtual_image_from_roi() + self._update_frame() + + def __repr__(self) -> str: + k_unit = "mrad" if self.k_calibrated else "px" + shape = ( + f"({self.n_frames}, {self.shape_rows}, {self.shape_cols}, {self.det_rows}, {self.det_cols})" + if self.n_frames > 1 + else f"({self.shape_rows}, {self.shape_cols}, {self.det_rows}, {self.det_cols})" + ) + frame_info = f", {self.frame_dim_label.lower()}={self.frame_idx}" if self.n_frames > 1 else "" + title_info = f", title='{self.title}'" if self.title else "" + return ( + f"Show4DSTEM(shape={shape}, " + f"sampling=({self.pixel_size} Å, {self.k_pixel_size} {k_unit}), " + f"pos=({self.pos_row}, {self.pos_col}){frame_info}{title_info})" + ) + + def state_dict(self): + return { + "title": self.title, + "pos_row": self.pos_row, + "pos_col": self.pos_col, + "pixel_size": self.pixel_size, + "k_pixel_size": self.k_pixel_size, + "k_calibrated": self.k_calibrated, + "center_row": self.center_row, + "center_col": self.center_col, + "bf_radius": self.bf_radius, + "roi_active": self.roi_active, + "roi_mode": self.roi_mode, + "roi_center_row": self.roi_center_row, + "roi_center_col": self.roi_center_col, + "roi_radius": self.roi_radius, + "roi_radius_inner": self.roi_radius_inner, + "roi_width": self.roi_width, + "roi_height": self.roi_height, + "vi_roi_mode": self.vi_roi_mode, + "vi_roi_center_row": self.vi_roi_center_row, + "vi_roi_center_col": self.vi_roi_center_col, + "vi_roi_radius": self.vi_roi_radius, + "vi_roi_width": self.vi_roi_width, + "vi_roi_height": self.vi_roi_height, + "mask_dc": self.mask_dc, + "dp_colormap": self.dp_colormap, + "vi_colormap": self.vi_colormap, + "fft_colormap": self.fft_colormap, + "dp_scale_mode": self.dp_scale_mode, + "vi_scale_mode": self.vi_scale_mode, + "fft_scale_mode": self.fft_scale_mode, + "dp_power_exp": self.dp_power_exp, + "vi_power_exp": self.vi_power_exp, + "fft_power_exp": self.fft_power_exp, + "dp_vmin_pct": self.dp_vmin_pct, + "dp_vmax_pct": self.dp_vmax_pct, + "vi_vmin_pct": self.vi_vmin_pct, + "vi_vmax_pct": self.vi_vmax_pct, + "fft_vmin_pct": self.fft_vmin_pct, + "fft_vmax_pct": self.fft_vmax_pct, + "dp_vmin": self.dp_vmin, + "dp_vmax": self.dp_vmax, + "vi_vmin": self.vi_vmin, + "vi_vmax": self.vi_vmax, + "fft_auto": self.fft_auto, + "show_fft": self.show_fft, + "fft_window": self.fft_window, + "show_controls": self.show_controls, + "dp_show_colorbar": self.dp_show_colorbar, + "export_default_view": self.export_default_view, + "export_default_format": self.export_default_format, + "export_include_overlays": self.export_include_overlays, + "export_include_scalebar": self.export_include_scalebar, + "export_default_dpi": self.export_default_dpi, + "path_interval_ms": self.path_interval_ms, + "path_loop": self.path_loop, + "profile_line": self.profile_line, + "profile_width": self.profile_width, + "frame_idx": self.frame_idx, + "frame_dim_label": self.frame_dim_label, + "frame_labels": list(self.frame_labels), + "frame_loop": self.frame_loop, + "frame_fps": self.frame_fps, + "frame_reverse": self.frame_reverse, + "frame_boomerang": self.frame_boomerang, + "disabled_tools": self.disabled_tools, + "hidden_tools": self.hidden_tools, + } + + def save(self, path: str): + save_state_file(path, "Show4DSTEM", self.state_dict()) + + def load_state_dict(self, state): + allowed_keys = set(self.state_dict().keys()) + pending_pos_row = state.get("pos_row", None) + pending_pos_col = state.get("pos_col", None) + pending_frame_idx = state.get("frame_idx", None) + for key, val in state.items(): + if key in {"pos_row", "pos_col", "frame_idx"}: + continue + if key in allowed_keys: + setattr(self, key, val) + if pending_frame_idx is not None: + self.frame_idx = int(max(0, min(int(pending_frame_idx), self.n_frames - 1))) + if pending_pos_row is not None or pending_pos_col is not None: + row = int(self.pos_row if pending_pos_row is None else pending_pos_row) + col = int(self.pos_col if pending_pos_col is None else pending_pos_col) + self.pos_row = int(max(0, min(row, self.shape_rows - 1))) + self.pos_col = int(max(0, min(col, self.shape_cols - 1))) + + def free(self): + """Free GPU memory held by this widget. + + Deletes the internal data tensor, runs garbage collection, and + flushes the MPS allocator cache. Call this before loading a new + dataset to avoid running out of GPU memory. + + Examples + -------- + >>> w.free() # release ~9 GB of MPS memory + >>> del result # free the source numpy array + """ + import gc + + device = str(self._device) if hasattr(self, "_device") else "" + nbytes = self._data.nbytes if hasattr(self._data, "nbytes") else 0 + self._data = None + gc.collect() + if device == "mps": + try: + import torch + torch.mps.empty_cache() + except Exception: + pass + elif device.startswith("cuda"): + try: + import torch + torch.cuda.empty_cache() + except Exception: + pass + if nbytes > 0: + print(f"freed {_format_memory(nbytes)} ({device})") + + def summary(self): + name = self.title if self.title else "Show4DSTEM" + lines = [name, "═" * 32] + if self.n_frames > 1: + parts = [f"{self.n_frames} ({self.frame_dim_label}), current: {self.frame_idx}"] + parts.append(f"{self.frame_fps} fps") + if self.frame_loop: + parts.append("loop") + if self.frame_reverse: + parts.append("reverse") + if self.frame_boomerang: + parts.append("bounce") + lines.append(f"Frames: {' | '.join(parts)}") + if self._frame_labels: + if len(self._frame_labels) <= 4: + lines.append(f"Labels: {self._frame_labels}") + else: + lines.append(f"Labels: {self._frame_labels[:3]} ... ({len(self._frame_labels)} total)") + lines.append(f"Scan: {self.shape_rows}×{self.shape_cols} ({self.pixel_size:.2f} Å/px)") + k_unit = "mrad" if self.k_calibrated else "px" + lines.append(f"Detector: {self.det_rows}×{self.det_cols} ({self.k_pixel_size:.4f} {k_unit}/px)") + lines.append(f"Position: ({self.pos_row}, {self.pos_col})") + lines.append(f"Center: ({self.center_row:.1f}, {self.center_col:.1f}) BF r={self.bf_radius:.1f} px") + display_parts = [] + if self.mask_dc: + display_parts.append("DC masked") + lines.append(f"Display: {', '.join(display_parts) if display_parts else 'default'}") + if self.roi_active: + lines.append(f"ROI: {self.roi_mode} at ({self.roi_center_row:.1f}, {self.roi_center_col:.1f}) r={self.roi_radius:.1f}") + if self.vi_roi_mode != "off": + lines.append(f"VI ROI: {self.vi_roi_mode} at ({self.vi_roi_center_row:.1f}, {self.vi_roi_center_col:.1f}) r={self.vi_roi_radius:.1f}") + dp_contrast = f"{self.dp_vmin_pct:.1f}-{self.dp_vmax_pct:.1f}%" + if self.dp_vmin is not None and self.dp_vmax is not None: + dp_contrast += f", dp_vmin={self.dp_vmin:.4g}, dp_vmax={self.dp_vmax:.4g}" + lines.append( + f"DP view: {self.dp_colormap}, {self.dp_scale_mode}, {dp_contrast}" + ) + vi_contrast = f"{self.vi_vmin_pct:.1f}-{self.vi_vmax_pct:.1f}%" + if self.vi_vmin is not None and self.vi_vmax is not None: + vi_contrast += f", vi_vmin={self.vi_vmin:.4g}, vi_vmax={self.vi_vmax:.4g}" + lines.append( + f"VI view: {self.vi_colormap}, {self.vi_scale_mode}, {vi_contrast}" + ) + if self.show_fft: + fft_parts = [f"{self.fft_colormap}, {self.fft_scale_mode}, {self.fft_vmin_pct:.1f}-{self.fft_vmax_pct:.1f}%, auto={self.fft_auto}"] + if not self.fft_window: + fft_parts.append("no window") + lines.append(f"FFT view: {', '.join(fft_parts)}") + if self.profile_line and len(self.profile_line) == 2: + p0, p1 = self.profile_line[0], self.profile_line[1] + lines.append(f"Profile: ({p0['row']:.0f}, {p0['col']:.0f}) -> ({p1['row']:.0f}, {p1['col']:.0f}) width={self.profile_width}") + if self.disabled_tools: + lines.append(f"Locked: {', '.join(self.disabled_tools)}") + if self.hidden_tools: + lines.append(f"Hidden: {', '.join(self.hidden_tools)}") + print("\n".join(lines)) + + # ========================================================================= + # Convenience Properties + # ========================================================================= + + @property + def position(self) -> tuple[int, int]: + """Current scan position as (row, col) tuple.""" + return (self.pos_row, self.pos_col) + + @position.setter + def position(self, value: tuple[int, int]) -> None: + """Set scan position from (row, col) tuple.""" + self.pos_row, self.pos_col = value + + @property + def scan_shape(self) -> tuple[int, int]: + """Scan dimensions as (rows, cols) tuple.""" + return (self.shape_rows, self.shape_cols) + + @property + def detector_shape(self) -> tuple[int, int]: + """Detector dimensions as (rows, cols) tuple.""" + return (self.det_rows, self.det_cols) + + @property + def _frame_data(self) -> torch.Tensor: + """Per-frame data (4D or 3D flattened), accounting for 5D time/tilt series.""" + if self.n_frames > 1: + return self._data[self.frame_idx] + return self._data + + # ========================================================================= + # Line Profile + # ========================================================================= + + def set_profile(self, start: tuple, end: tuple) -> Self: + row0, col0 = start + row1, col1 = end + self.profile_line = [ + {"row": float(row0), "col": float(col0)}, + {"row": float(row1), "col": float(col1)}, + ] + return self + + def clear_profile(self) -> Self: + self.profile_line = [] + return self + + @property + def profile(self) -> list[tuple[float, float]]: + if len(self.profile_line) == 2: + p0, p1 = self.profile_line[0], self.profile_line[1] + return [(p0["row"], p0["col"]), (p1["row"], p1["col"])] + return [] + + @property + def profile_values(self): + if len(self.profile_line) != 2: + return None + p0, p1 = self.profile_line[0], self.profile_line[1] + frame = self._get_frame(self.pos_row, self.pos_col) + return self._sample_line(frame, p0["row"], p0["col"], p1["row"], p1["col"]) + + @property + def profile_distance(self) -> float: + if len(self.profile_line) != 2: + return 0.0 + p0, p1 = self.profile_line[0], self.profile_line[1] + dist_px = np.sqrt((p1["row"] - p0["row"]) ** 2 + (p1["col"] - p0["col"]) ** 2) + if self.k_calibrated: + return float(dist_px * self.k_pixel_size) + return float(dist_px) + + def _sample_line(self, frame, row0, col0, row1, col1): + h, w = frame.shape[:2] + dc = col1 - col0 + dr = row1 - row0 + length = np.sqrt(dc * dc + dr * dr) + n = max(2, int(np.ceil(length))) + t = np.linspace(0.0, 1.0, n) + c = col0 + t * dc + r = row0 + t * dr + ci = np.floor(c).astype(np.intp) + ri = np.floor(r).astype(np.intp) + cf = c - ci + rf = r - ri + c0 = np.clip(ci, 0, w - 1) + c1 = np.clip(ci + 1, 0, w - 1) + r0 = np.clip(ri, 0, h - 1) + r1 = np.clip(ri + 1, 0, h - 1) + return ( + frame[r0, c0] * (1 - cf) * (1 - rf) + + frame[r0, c1] * cf * (1 - rf) + + frame[r1, c0] * (1 - cf) * rf + + frame[r1, c1] * cf * rf + ).astype(np.float32) + + # ========================================================================= + # Path Animation Methods + # ========================================================================= + + def set_path( + self, + points: list[tuple[int, int]], + interval_ms: int = 100, + loop: bool = True, + autoplay: bool = True, + ) -> Self: + """ + Set a custom path of scan positions to animate through. + + Parameters + ---------- + points : list[tuple[int, int]] + List of (row, col) scan positions to visit. + interval_ms : int, default 100 + Time between frames in milliseconds. + loop : bool, default True + Whether to loop when reaching end. + autoplay : bool, default True + Start playing immediately. + + Returns + ------- + Show4DSTEM + Self for method chaining. + + Examples + -------- + >>> widget.set_path([(0, 0), (10, 10), (20, 20), (30, 30)]) + >>> widget.set_path([(i, i) for i in range(48)], interval_ms=50) + """ + self._path_points = list(points) + self.path_length = len(self._path_points) + self.path_index = 0 + self.path_interval_ms = interval_ms + self.path_loop = loop + if autoplay and self.path_length > 0: + self.path_playing = True + return self + + def play(self) -> Self: + """Start playing the path animation.""" + if self.path_length > 0: + self.path_playing = True + return self + + def pause(self) -> Self: + """Pause the path animation.""" + self.path_playing = False + return self + + def stop(self) -> Self: + """Stop and reset path animation to beginning.""" + self.path_playing = False + self.path_index = 0 + return self + + def goto(self, index: int) -> Self: + """Jump to a specific index in the path.""" + if 0 <= index < self.path_length: + self.path_index = index + return self + + def _on_path_index_change(self, change): + """Called when path_index changes (from frontend timer).""" + idx = change["new"] + if 0 <= idx < len(self._path_points): + row, col = self._path_points[idx] + # Clamp to valid range + self.pos_row = max(0, min(self.shape_rows - 1, row)) + self.pos_col = max(0, min(self.shape_cols - 1, col)) + + def _on_auto_detect_trigger(self, change): + """Called when auto_detect_trigger is set to True from frontend.""" + if change["new"]: + self.auto_detect_center() + # Reset trigger to allow re-triggering + self.auto_detect_trigger = False + + def _on_frame_idx_change(self, change=None): + """Called when frame_idx changes (5D time/tilt series). + + Recomputes virtual image and diffraction pattern for the new frame. + Invalidates precomputed caches since they are per-frame. + """ + if self.n_frames <= 1: + return + # Invalidate precomputed caches (they were for a different frame) + self._cached_bf_virtual = None + self._cached_abf_virtual = None + self._cached_adf_virtual = None + # Recompute virtual image and displayed frame + self._compute_virtual_image_from_roi() + self._update_frame() + # Recompute summed DP if VI ROI is active + if self.vi_roi_mode != "off": + self._compute_summed_dp_from_vi_roi() + + # ========================================================================= + # Path Animation Patterns + # ========================================================================= + + def raster( + self, + step: int = 1, + bidirectional: bool = False, + interval_ms: int = 100, + loop: bool = True, + ) -> Self: + """ + Play a raster scan path (row by row, left to right). + + This mimics real STEM scanning: left→right, step down, left→right, etc. + + Parameters + ---------- + step : int, default 1 + Step size between positions. + bidirectional : bool, default False + If True, use snake/boustrophedon pattern (alternating direction). + If False (default), always scan left→right like real STEM. + interval_ms : int, default 100 + Time between frames in milliseconds. + loop : bool, default True + Whether to loop when reaching the end. + + Returns + ------- + Show4DSTEM + Self for method chaining. + """ + points = [] + for r in range(0, self.shape_rows, step): + cols = list(range(0, self.shape_cols, step)) + if bidirectional and (r // step % 2 == 1): + cols = cols[::-1] # Alternate direction for snake pattern + for c in cols: + points.append((r, c)) + return self.set_path(points=points, interval_ms=interval_ms, loop=loop) + + # ========================================================================= + # ROI Mode Methods + # ========================================================================= + + def roi_circle(self, radius: float | None = None) -> Self: + """ + Switch to circle ROI mode for virtual imaging. + + In circle mode, the virtual image integrates over a circular region + centered at the current ROI position (like a virtual bright field detector). + + Parameters + ---------- + radius : float, optional + Radius of the circle in pixels. If not provided, uses current value + or defaults to half the BF radius. + + Returns + ------- + Show4DSTEM + Self for method chaining. + + Examples + -------- + >>> widget.roi_circle(20) # 20px radius circle + >>> widget.roi_circle() # Use default radius + """ + self.roi_mode = "circle" + if radius is not None: + self.roi_radius = float(radius) + return self + + def roi_point(self) -> Self: + """ + Switch to point ROI mode (single-pixel indexing). + + In point mode, the virtual image shows intensity at the exact ROI position. + This is the default mode. + + Returns + ------- + Show4DSTEM + Self for method chaining. + """ + self.roi_mode = "point" + return self + + def roi_square(self, half_size: float | None = None) -> Self: + """ + Switch to square ROI mode for virtual imaging. + + In square mode, the virtual image integrates over a square region + centered at the current ROI position. + + Parameters + ---------- + half_size : float, optional + Half-size of the square in pixels (distance from center to edge). + A half_size of 15 creates a 30x30 pixel square. + If not provided, uses current roi_radius value. + + Returns + ------- + Show4DSTEM + Self for method chaining. + + Examples + -------- + >>> widget.roi_square(15) # 30x30 pixel square (half_size=15) + >>> widget.roi_square() # Use default size + """ + self.roi_mode = "square" + if half_size is not None: + self.roi_radius = float(half_size) + return self + + def roi_annular( + self, inner_radius: float | None = None, outer_radius: float | None = None + ) -> Self: + """ + Set ROI mode to annular (donut-shaped) for ADF/HAADF imaging. + + Parameters + ---------- + inner_radius : float, optional + Inner radius in pixels. If not provided, uses current roi_radius_inner. + outer_radius : float, optional + Outer radius in pixels. If not provided, uses current roi_radius. + + Returns + ------- + Show4DSTEM + Self for method chaining. + + Examples + -------- + >>> widget.roi_annular(20, 50) # ADF: inner=20px, outer=50px + >>> widget.roi_annular(30, 80) # HAADF: larger angles + """ + self.roi_mode = "annular" + if inner_radius is not None: + self.roi_radius_inner = float(inner_radius) + if outer_radius is not None: + self.roi_radius = float(outer_radius) + return self + + def roi_rect( + self, width: float | None = None, height: float | None = None + ) -> Self: + """ + Set ROI mode to rectangular. + + Parameters + ---------- + width : float, optional + Width in pixels. If not provided, uses current roi_width. + height : float, optional + Height in pixels. If not provided, uses current roi_height. + + Returns + ------- + Show4DSTEM + Self for method chaining. + + Examples + -------- + >>> widget.roi_rect(30, 20) # 30px wide, 20px tall + >>> widget.roi_rect(40, 40) # 40x40 rectangle + """ + self.roi_mode = "rect" + if width is not None: + self.roi_width = float(width) + if height is not None: + self.roi_height = float(height) + return self + + def auto_detect_center(self, update_roi: bool = True) -> Self: + """ + Automatically detect BF disk center and radius using centroid. + + This method analyzes the summed diffraction pattern to find the + bright field disk center and estimate its radius. The detected + values are applied to the widget's calibration (center_row, center_col, + bf_radius). + + Parameters + ---------- + update_roi : bool, default True + If True, also update ROI center and recompute cached virtual images. + Set to False during __init__ when ROI is not yet initialized. + + Returns + ------- + Show4DSTEM + Self for method chaining. + + Examples + -------- + >>> widget = Show4DSTEM(data) + >>> widget.auto_detect_center() # Auto-detect and apply + """ + # Sum all diffraction patterns to get average (PyTorch) + if self._data.ndim == 5: + summed_dp = self._data.sum(dim=(0, 1, 2)) + elif self._data.ndim == 4: + summed_dp = self._data.sum(dim=(0, 1)) + else: + summed_dp = self._data.sum(dim=0) + + # Threshold at mean + std to isolate BF disk + threshold = summed_dp.mean() + summed_dp.std() + mask = summed_dp > threshold + + # Avoid division by zero + total = mask.sum() + if total == 0: + return self + + # Calculate centroid using cached coordinate grids + cx = float((self._det_col_coords * mask).sum() / total) + cy = float((self._det_row_coords * mask).sum() / total) + + # Estimate radius from mask area (A = pi*r^2) + radius = float(torch.sqrt(total / torch.pi)) + + # Apply detected values + self.center_col = cx + self.center_row = cy + self.bf_radius = radius + + if update_roi: + # Also update ROI to center + self.roi_center_col = cx + self.roi_center_row = cy + # Recompute cached virtual images with new calibration + self._precompute_common_virtual_images() + + return self + + def _get_frame(self, row: int, col: int) -> np.ndarray: + """Get single diffraction frame at position (row, col) as numpy array.""" + if self._data is None: + return np.zeros((self.det_rows, self.det_cols), dtype=np.float32) + data = self._frame_data + if data.ndim == 3: + idx = row * self.shape_cols + col + return data[idx].cpu().numpy() + else: + return data[row, col].cpu().numpy() + + def _apply_scale_mode( + self, + data: np.ndarray, + mode: str, + power_exp: float = 0.5, + ) -> np.ndarray: + arr = np.asarray(data, dtype=np.float32) + if mode == "log": + return np.log1p(np.maximum(arr, 0.0)).astype(np.float32) + if mode == "power": + return np.power(np.maximum(arr, 0.0), float(power_exp)).astype(np.float32) + return arr.astype(np.float32) + + def _slider_range( + self, + data_min: float, + data_max: float, + vmin_pct: float, + vmax_pct: float, + ) -> tuple[float, float]: + v0 = float(max(0.0, min(100.0, vmin_pct))) + v1 = float(max(0.0, min(100.0, vmax_pct))) + if v1 < v0: + v0, v1 = v1, v0 + rng = float(data_max - data_min) + return ( + float(data_min + (v0 / 100.0) * rng), + float(data_min + (v1 / 100.0) * rng), + ) + + def _render_colormap_rgb( + self, + data: np.ndarray, + cmap_name: str, + vmin: float, + vmax: float, + ) -> np.ndarray: + from matplotlib import colormaps + + arr = np.asarray(data, dtype=np.float32) + if vmax <= vmin: + normalized = np.zeros_like(arr, dtype=np.float32) + else: + normalized = np.clip((arr - vmin) / (vmax - vmin), 0.0, 1.0) + rgba = colormaps.get_cmap(cmap_name)(normalized) + return (rgba[..., :3] * 255).astype(np.uint8) + + def _get_virtual_image_array(self) -> np.ndarray: + if not self.virtual_image_bytes: + return np.zeros((self.shape_rows, self.shape_cols), dtype=np.float32) + arr = np.frombuffer(self.virtual_image_bytes, dtype=np.float32) + expected = self.shape_rows * self.shape_cols + if arr.size != expected: + return np.zeros((self.shape_rows, self.shape_cols), dtype=np.float32) + return arr.reshape(self.shape_rows, self.shape_cols).copy() + + def _get_summed_dp_array(self) -> np.ndarray | None: + if self.vi_roi_mode == "off": + return None + self._compute_summed_dp_from_vi_roi() + if not self.summed_dp_bytes: + return None + arr = np.frombuffer(self.summed_dp_bytes, dtype=np.float32) + expected = self.det_rows * self.det_cols + if arr.size != expected: + return None + return arr.reshape(self.det_rows, self.det_cols).copy() + + def _fft_enhanced_range(self, mag: np.ndarray) -> tuple[float, float]: + arr = np.asarray(mag, dtype=np.float32).copy() + if arr.size == 0: + return 0.0, 0.0 + center_row = arr.shape[0] // 2 + center_col = arr.shape[1] // 2 + neighbors = [] + if center_col - 1 >= 0: + neighbors.append(arr[center_row, center_col - 1]) + if center_col + 1 < arr.shape[1]: + neighbors.append(arr[center_row, center_col + 1]) + if center_row - 1 >= 0: + neighbors.append(arr[center_row - 1, center_col]) + if center_row + 1 < arr.shape[0]: + neighbors.append(arr[center_row + 1, center_col]) + if neighbors: + arr[center_row, center_col] = float(np.mean(neighbors)) + dmin = float(arr.min()) + dmax = float(arr.max()) + if dmax <= dmin: + return dmin, dmax + pmax = float(np.percentile(arr, 99.9)) + if pmax <= dmin: + pmax = dmax + return dmin, pmax + + def _render_dp_rgb(self) -> tuple[np.ndarray, dict]: + summed_dp = self._get_summed_dp_array() + if summed_dp is not None: + raw = summed_dp + source = "summed_dp" + else: + raw = self._get_frame(self.pos_row, self.pos_col).astype(np.float32) + source = "single_frame" + + scale_mode = self.dp_scale_mode + scaled = self._apply_scale_mode(raw, scale_mode, self.dp_power_exp) + data_min = float(scaled.min()) if scaled.size else 0.0 + data_max = float(scaled.max()) if scaled.size else 0.0 + if self.dp_vmin is not None and self.dp_vmax is not None: + vmin = float(self._apply_scale_mode( + np.array([max(self.dp_vmin, 0)], dtype=np.float32), scale_mode, self.dp_power_exp + )[0]) + vmax = float(self._apply_scale_mode( + np.array([max(self.dp_vmax, 0)], dtype=np.float32), scale_mode, self.dp_power_exp + )[0]) + else: + vmin, vmax = self._slider_range(data_min, data_max, self.dp_vmin_pct, self.dp_vmax_pct) + rgb = self._render_colormap_rgb(scaled, self.dp_colormap, vmin, vmax) + metadata = { + "source": source, + "colormap": self.dp_colormap, + "scale_mode": scale_mode, + "vmin_pct": float(self.dp_vmin_pct), + "vmax_pct": float(self.dp_vmax_pct), + "vmin": float(vmin), + "vmax": float(vmax), + } + return rgb, metadata + + def _render_virtual_rgb(self) -> tuple[np.ndarray, dict]: + raw = self._get_virtual_image_array() + scaled = self._apply_scale_mode(raw, self.vi_scale_mode, self.vi_power_exp) + data_min = float(scaled.min()) if scaled.size else 0.0 + data_max = float(scaled.max()) if scaled.size else 0.0 + if self.vi_vmin is not None and self.vi_vmax is not None: + vmin = float(self._apply_scale_mode( + np.array([max(self.vi_vmin, 0)], dtype=np.float32), self.vi_scale_mode, self.vi_power_exp + )[0]) + vmax = float(self._apply_scale_mode( + np.array([max(self.vi_vmax, 0)], dtype=np.float32), self.vi_scale_mode, self.vi_power_exp + )[0]) + else: + vmin, vmax = self._slider_range(data_min, data_max, self.vi_vmin_pct, self.vi_vmax_pct) + rgb = self._render_colormap_rgb(scaled, self.vi_colormap, vmin, vmax) + metadata = { + "colormap": self.vi_colormap, + "scale_mode": self.vi_scale_mode, + "vmin_pct": float(self.vi_vmin_pct), + "vmax_pct": float(self.vi_vmax_pct), + "vmin": float(vmin), + "vmax": float(vmax), + } + return rgb, metadata + + def _render_fft_rgb(self) -> tuple[np.ndarray, dict]: + virtual_raw = self._get_virtual_image_array() + fft = np.fft.fftshift(np.fft.fft2(virtual_raw)) + mag = np.abs(fft).astype(np.float32) + scaled = self._apply_scale_mode(mag, self.fft_scale_mode, self.fft_power_exp) + if self.fft_auto: + display_min, display_max = self._fft_enhanced_range(scaled) + else: + display_min = float(scaled.min()) if scaled.size else 0.0 + display_max = float(scaled.max()) if scaled.size else 0.0 + vmin, vmax = self._slider_range(display_min, display_max, self.fft_vmin_pct, self.fft_vmax_pct) + rgb = self._render_colormap_rgb(scaled, self.fft_colormap, vmin, vmax) + metadata = { + "colormap": self.fft_colormap, + "scale_mode": self.fft_scale_mode, + "auto": bool(self.fft_auto), + "vmin_pct": float(self.fft_vmin_pct), + "vmax_pct": float(self.fft_vmax_pct), + "vmin": float(vmin), + "vmax": float(vmax), + } + return rgb, metadata + + def list_export_views(self) -> tuple[str, ...]: + return ("diffraction", "virtual", "fft", "all") + + def list_export_formats(self) -> tuple[str, ...]: + return ("png", "pdf") + + def list_figure_templates(self) -> tuple[str, ...]: + return ("dp_vi", "dp_vi_fft", "publication_dp_vi", "publication_dp_vi_fft") + + def list_presets(self) -> tuple[str, ...]: + builtin = ("bf", "abf", "adf", "haadf") + custom = tuple(sorted(self._named_presets.keys())) + return builtin + custom + + def _validate_export_view(self, view: str | None) -> str: + candidate = self.export_default_view if view is None else str(view) + view_key = str(candidate).strip().lower() + allowed = self.list_export_views() + if view_key not in allowed: + raise ValueError( + f"Unsupported view '{view}'. Supported: {', '.join(allowed)}" + ) + return view_key + + def _validate_frame_idx(self, frame_idx: int | None) -> int: + if frame_idx is None: + return int(self.frame_idx) + idx = int(frame_idx) + if idx < 0 or idx >= self.n_frames: + raise ValueError( + f"frame_idx={idx} is out of range [0, {self.n_frames - 1}]" + ) + return idx + + def _validate_position(self, position: tuple[int, int] | None) -> tuple[int, int]: + if position is None: + return int(self.pos_row), int(self.pos_col) + if len(position) != 2: + raise ValueError( + "position must be a (row, col) tuple with exactly two values" + ) + row = int(position[0]) + col = int(position[1]) + if row < 0 or row >= self.shape_rows or col < 0 or col >= self.shape_cols: + raise ValueError( + f"position=({row}, {col}) is out of range for " + f"scan_shape=({self.shape_rows}, {self.shape_cols})" + ) + return row, col + + def _resolve_export_format( + self, + path: pathlib.Path, + fmt: str | None, + ) -> str: + if fmt is not None and str(fmt).strip(): + resolved = str(fmt).strip().lower() + else: + from_path = path.suffix.lstrip(".").lower() + resolved = from_path if from_path else str(self.export_default_format).strip().lower() + allowed = self.list_export_formats() + if resolved not in allowed: + raise ValueError( + f"Unsupported format '{resolved}'. Supported: {', '.join(allowed)}" + ) + return resolved + + @staticmethod + def _round_to_nice_value(value: float) -> float: + if value <= 0: + return 1.0 + magnitude = 10 ** math.floor(math.log10(value)) + normalized = value / magnitude + if normalized < 1.5: + return float(magnitude) + if normalized < 3.5: + return float(2 * magnitude) + if normalized < 7.5: + return float(5 * magnitude) + return float(10 * magnitude) + + def _format_scale_label(self, value: float, unit: str) -> str: + nice = self._round_to_nice_value(value) + if unit == "Å": + if nice >= 10: + return f"{int(round(nice / 10))} nm" + if nice >= 1: + return f"{int(round(nice))} Å" + return f"{nice:.2f} Å" + if unit == "mrad": + if nice >= 1000: + return f"{int(round(nice / 1000))} rad" + if nice >= 1: + return f"{int(round(nice))} mrad" + return f"{nice:.2f} mrad" + if nice >= 1: + return f"{int(round(nice))} px" + return f"{nice:.1f} px" + + @staticmethod + def _draw_crosshair(draw, x: float, y: float, size: float, color, width: int) -> None: + draw.line([(x - size, y), (x + size, y)], fill=color, width=width) + draw.line([(x, y - size), (x, y + size)], fill=color, width=width) + + def _draw_scalebar_overlay(self, image, pixel_size: float, unit: str) -> None: + from PIL import ImageDraw, ImageFont + + if pixel_size <= 0: + return + + draw = ImageDraw.Draw(image, mode="RGBA") + font = ImageFont.load_default() + width, height = image.size + margin = max(8, int(min(width, height) * 0.04)) + thickness = max(2, int(height * 0.01)) + target_bar_px = max(36, int(width * 0.15)) + target_physical = float(target_bar_px) * float(pixel_size) + nice_physical = self._round_to_nice_value(target_physical) + bar_px = max(12, int(round(nice_physical / float(pixel_size)))) + bar_px = min(bar_px, max(12, int(width * 0.8))) + + x1 = width - margin + x0 = x1 - bar_px + y1 = height - margin + y0 = y1 - thickness + + draw.rectangle([(x0 + 1, y0 + 1), (x1 + 1, y1 + 1)], fill=(0, 0, 0, 180)) + draw.rectangle([(x0, y0), (x1, y1)], fill=(255, 255, 255, 255)) + + label = self._format_scale_label(nice_physical, unit) + label_bbox = draw.textbbox((0, 0), label, font=font) + label_w = label_bbox[2] - label_bbox[0] + label_h = label_bbox[3] - label_bbox[1] + tx = x0 + (bar_px - label_w) / 2 + ty = y0 - label_h - 4 + draw.text((tx + 1, ty + 1), label, fill=(0, 0, 0, 220), font=font) + draw.text((tx, ty), label, fill=(255, 255, 255, 255), font=font) + + zoom_label = "1.0x" + zoom_bbox = draw.textbbox((0, 0), zoom_label, font=font) + zoom_h = zoom_bbox[3] - zoom_bbox[1] + zx = margin + zy = height - margin - zoom_h + draw.text((zx + 1, zy + 1), zoom_label, fill=(0, 0, 0, 220), font=font) + draw.text((zx, zy), zoom_label, fill=(255, 255, 255, 255), font=font) + + def _draw_dp_overlays(self, image) -> None: + from PIL import ImageDraw + + draw = ImageDraw.Draw(image, mode="RGBA") + width, height = image.size + scale_x = float(width) / float(max(1, self.det_cols)) + scale_y = float(height) / float(max(1, self.det_rows)) + cx = float(self.roi_center_col) * scale_x + cy = float(self.roi_center_row) * scale_y + + if self.roi_active and self.roi_mode != "point": + stroke = (0, 220, 0, 240) + fill = (0, 220, 0, 45) + if self.roi_mode == "circle": + rx = float(self.roi_radius) * scale_x + ry = float(self.roi_radius) * scale_y + draw.ellipse([(cx - rx, cy - ry), (cx + rx, cy + ry)], outline=stroke, fill=fill, width=2) + elif self.roi_mode == "square": + rx = float(self.roi_radius) * scale_x + ry = float(self.roi_radius) * scale_y + draw.rectangle([(cx - rx, cy - ry), (cx + rx, cy + ry)], outline=stroke, fill=fill, width=2) + elif self.roi_mode == "rect": + rx = (float(self.roi_width) / 2.0) * scale_x + ry = (float(self.roi_height) / 2.0) * scale_y + draw.rectangle([(cx - rx, cy - ry), (cx + rx, cy + ry)], outline=stroke, fill=fill, width=2) + elif self.roi_mode == "annular": + outer_rx = float(self.roi_radius) * scale_x + outer_ry = float(self.roi_radius) * scale_y + inner_rx = float(self.roi_radius_inner) * scale_x + inner_ry = float(self.roi_radius_inner) * scale_y + draw.ellipse( + [(cx - outer_rx, cy - outer_ry), (cx + outer_rx, cy + outer_ry)], + outline=stroke, + fill=fill, + width=2, + ) + draw.ellipse( + [(cx - inner_rx, cy - inner_ry), (cx + inner_rx, cy + inner_ry)], + outline=stroke, + fill=(0, 0, 0, 0), + width=2, + ) + + marker_color = (0, 220, 0, 255) if self.roi_active else (255, 100, 100, 255) + self._draw_crosshair(draw, cx, cy, size=max(6, int(min(width, height) * 0.03)), color=marker_color, width=2) + + if len(self.profile_line) == 2: + p0, p1 = self.profile_line[0], self.profile_line[1] + x0 = float(p0["col"]) * scale_x + y0 = float(p0["row"]) * scale_y + x1 = float(p1["col"]) * scale_x + y1 = float(p1["row"]) * scale_y + draw.line([(x0, y0), (x1, y1)], fill=(0, 200, 255, 240), width=max(1, int(self.profile_width))) + r = 3 + draw.ellipse([(x0 - r, y0 - r), (x0 + r, y0 + r)], fill=(0, 200, 255, 255)) + draw.ellipse([(x1 - r, y1 - r), (x1 + r, y1 + r)], fill=(0, 200, 255, 255)) + + def _draw_vi_overlays(self, image) -> None: + from PIL import ImageDraw + + draw = ImageDraw.Draw(image, mode="RGBA") + width, height = image.size + scale_x = float(width) / float(max(1, self.shape_cols)) + scale_y = float(height) / float(max(1, self.shape_rows)) + + px = float(self.pos_col) * scale_x + py = float(self.pos_row) * scale_y + self._draw_crosshair( + draw, + px, + py, + size=max(6, int(min(width, height) * 0.03)), + color=(255, 100, 100, 240), + width=2, + ) + + if self.vi_roi_mode == "off": + return + + cx = float(self.vi_roi_center_col) * scale_x + cy = float(self.vi_roi_center_row) * scale_y + stroke = (180, 80, 255, 240) + fill = (180, 80, 255, 45) + if self.vi_roi_mode == "circle": + rx = float(self.vi_roi_radius) * scale_x + ry = float(self.vi_roi_radius) * scale_y + draw.ellipse([(cx - rx, cy - ry), (cx + rx, cy + ry)], outline=stroke, fill=fill, width=2) + elif self.vi_roi_mode == "square": + rx = float(self.vi_roi_radius) * scale_x + ry = float(self.vi_roi_radius) * scale_y + draw.rectangle([(cx - rx, cy - ry), (cx + rx, cy + ry)], outline=stroke, fill=fill, width=2) + elif self.vi_roi_mode == "rect": + rx = (float(self.vi_roi_width) / 2.0) * scale_x + ry = (float(self.vi_roi_height) / 2.0) * scale_y + draw.rectangle([(cx - rx, cy - ry), (cx + rx, cy + ry)], outline=stroke, fill=fill, width=2) + + self._draw_crosshair( + draw, + cx, + cy, + size=max(6, int(min(width, height) * 0.03)), + color=(180, 80, 255, 240), + width=2, + ) + + def _decorate_panel( + self, + image, + panel_key: str, + include_overlays: bool, + include_scalebar: bool, + ): + out = image.copy() + if include_overlays: + if panel_key == "diffraction": + self._draw_dp_overlays(out) + elif panel_key == "virtual": + self._draw_vi_overlays(out) + if include_scalebar: + if panel_key == "diffraction": + unit = "mrad" if self.k_calibrated else "px" + self._draw_scalebar_overlay(out, float(self.k_pixel_size), unit) + elif panel_key == "virtual": + self._draw_scalebar_overlay(out, float(self.pixel_size), "Å") + return out + + def _render_panel_image( + self, + panel_key: str, + include_overlays: bool, + include_scalebar: bool, + ) -> tuple[Any, dict[str, Any]]: + from PIL import Image + + if panel_key == "diffraction": + rgb, render_meta = self._render_dp_rgb() + elif panel_key == "virtual": + rgb, render_meta = self._render_virtual_rgb() + elif panel_key == "fft": + rgb, render_meta = self._render_fft_rgb() + else: + raise ValueError(f"Unsupported panel '{panel_key}'") + + panel = Image.fromarray(rgb, mode="RGB") + panel = self._decorate_panel(panel, panel_key, include_overlays, include_scalebar) + return panel, render_meta + + def _compose_horizontal(self, panels: list[Any]): + from PIL import Image + + height = max(panel.height for panel in panels) + width = sum(panel.width for panel in panels) + composite = Image.new("RGB", (width, height), color=(0, 0, 0)) + x0 = 0 + for panel in panels: + composite.paste(panel, (x0, 0)) + x0 += panel.width + return composite + + def _calibration_metadata(self) -> dict[str, Any]: + return { + "pixel_size_angstrom": float(self.pixel_size), + "pixel_size_unit": "Å/px", + "k_pixel_size": float(self.k_pixel_size), + "k_pixel_size_unit": "mrad/px" if self.k_calibrated else "px/px", + "k_calibrated": bool(self.k_calibrated), + "center_row": float(self.center_row), + "center_col": float(self.center_col), + "bf_radius": float(self.bf_radius), + } + + def _roi_metadata(self) -> dict[str, Any]: + return { + "active": bool(self.roi_active), + "mode": self.roi_mode, + "center_row": float(self.roi_center_row), + "center_col": float(self.roi_center_col), + "radius": float(self.roi_radius), + "radius_inner": float(self.roi_radius_inner), + "width": float(self.roi_width), + "height": float(self.roi_height), + } + + def _vi_roi_metadata(self) -> dict[str, Any]: + return { + "mode": self.vi_roi_mode, + "center_row": float(self.vi_roi_center_row), + "center_col": float(self.vi_roi_center_col), + "radius": float(self.vi_roi_radius), + "width": float(self.vi_roi_width), + "height": float(self.vi_roi_height), + } + + def _export_settings_metadata(self) -> dict[str, Any]: + return { + "default_view": self.export_default_view, + "default_format": self.export_default_format, + "include_overlays": bool(self.export_include_overlays), + "include_scalebar": bool(self.export_include_scalebar), + "dpi": int(self.export_default_dpi), + } + + def _build_image_export_metadata( + self, + export_path: pathlib.Path, + view_key: str, + fmt: str, + render_meta: dict[str, Any], + include_overlays: bool, + include_scalebar: bool, + export_kind: str, + extra: dict[str, Any] | None = None, + ) -> dict[str, Any]: + metadata: dict[str, Any] = { + **build_json_header("Show4DSTEM"), + "view": view_key, + "format": fmt, + "export_kind": export_kind, + "path": str(export_path), + "position": {"row": int(self.pos_row), "col": int(self.pos_col)}, + "frame_idx": int(self.frame_idx), + "n_frames": int(self.n_frames), + "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, + "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, + "roi": self._roi_metadata(), + "vi_roi": self._vi_roi_metadata(), + "calibration": self._calibration_metadata(), + "display": render_meta, + "include_overlays": bool(include_overlays), + "include_scalebar": bool(include_scalebar), + "export_settings": self._export_settings_metadata(), + } + if extra: + metadata.update(extra) + return metadata + + @staticmethod + def _sha256_file(path: pathlib.Path) -> str: + digest = hashlib.sha256() + with path.open("rb") as f: + while True: + chunk = f.read(1_048_576) + if not chunk: + break + digest.update(chunk) + return digest.hexdigest() + + def _build_file_record( + self, + path: pathlib.Path, + metadata_path: pathlib.Path | None = None, + index: int | None = None, + ) -> dict[str, Any]: + record: dict[str, Any] = { + "path": str(path), + "sha256": self._sha256_file(path), + "size_bytes": int(path.stat().st_size), + } + if metadata_path is not None and metadata_path.exists(): + record["metadata_path"] = str(metadata_path) + record["metadata_sha256"] = self._sha256_file(metadata_path) + record["metadata_size_bytes"] = int(metadata_path.stat().st_size) + if index is not None: + record["index"] = int(index) + return record + + def _record_export_event(self, event: dict[str, Any]) -> None: + payload = { + "session_id": self._export_session_id, + "timestamp_utc": datetime.now(timezone.utc).isoformat(), + } + payload.update(event) + self._export_log.append(payload) + + def _validate_sparse_frame_idx(self, frame_idx: int | None) -> int: + if self.n_frames <= 1: + return 0 + if frame_idx is None: + return int(self.frame_idx) + idx = int(frame_idx) + if idx < 0 or idx >= self.n_frames: + raise ValueError(f"frame_idx={idx} is out of range [0, {self.n_frames - 1}]") + return idx + + def _normalize_sparse_mask(self, mask: np.ndarray) -> np.ndarray: + arr = np.asarray(mask) + if self.n_frames <= 1: + if arr.shape == (self.shape_rows, self.shape_cols): + arr = arr[None, ...] + elif arr.shape != (1, self.shape_rows, self.shape_cols): + raise ValueError( + f"mask shape {arr.shape} does not match " + f"(scan_rows, scan_cols)=({self.shape_rows}, {self.shape_cols})" + ) + elif arr.shape != (self.n_frames, self.shape_rows, self.shape_cols): + raise ValueError( + f"mask shape {arr.shape} does not match " + f"(n_frames, scan_rows, scan_cols)=({self.n_frames}, {self.shape_rows}, {self.shape_cols})" + ) + return arr.astype(bool, copy=False) + + def _coerce_dp_array(self, dp: np.ndarray) -> np.ndarray: + arr = np.asarray(to_numpy(dp), dtype=np.float32) + if arr.shape != (self.det_rows, self.det_cols): + raise ValueError( + f"dp shape {arr.shape} does not match detector_shape " + f"({self.det_rows}, {self.det_cols})" + ) + return arr + + def _write_dp_to_data(self, frame_idx: int, row: int, col: int, dp_arr: np.ndarray) -> None: + dp_tensor = torch.from_numpy(dp_arr).to(device=self._device, dtype=torch.float32) + if self.n_frames > 1: + self._data[frame_idx, row, col] = dp_tensor + elif self._data.ndim == 4: + self._data[row, col] = dp_tensor + else: + flat_idx = row * self.shape_cols + col + self._data[flat_idx] = dp_tensor + + def _ingest_scan_point_core( + self, + row: int, + col: int, + dp: np.ndarray, + frame_idx: int, + dose: float, + refresh: bool, + ) -> None: + row_i, col_i = self._validate_position((row, col)) + frame_i = self._validate_sparse_frame_idx(frame_idx) + dp_arr = self._coerce_dp_array(dp) + dose_value = float(dose) + if not np.isfinite(dose_value) or dose_value < 0: + raise ValueError(f"dose must be finite and >= 0, got {dose}") + + key = (int(frame_i), int(row_i), int(col_i)) + if key not in self._sparse_samples: + self._sparse_order.append(key) + self._sparse_samples[key] = dp_arr.copy() + self._sparse_mask[frame_i, row_i, col_i] = True + self._dose_map[frame_i, row_i, col_i] += dose_value + + self._write_dp_to_data(frame_i, row_i, col_i, dp_arr) + self.dp_global_min = max(min(float(self.dp_global_min), float(dp_arr.min())), MIN_LOG_VALUE) + self.dp_global_max = max(float(self.dp_global_max), float(dp_arr.max())) + + if refresh: + self._compute_virtual_image_from_roi() + self._update_frame() + + def _detector_integration_kernel(self) -> tuple[np.ndarray | None, tuple[int, int] | None]: + cx, cy = float(self.roi_center_col), float(self.roi_center_row) + rr, cc = np.meshgrid( + np.arange(self.det_rows, dtype=np.float32), + np.arange(self.det_cols, dtype=np.float32), + indexing="ij", + ) + if self.roi_mode == "circle" and self.roi_radius > 0: + mask = (cc - cx) ** 2 + (rr - cy) ** 2 <= float(self.roi_radius) ** 2 + return mask.astype(np.float32, copy=False), None + if self.roi_mode == "square" and self.roi_radius > 0: + half = float(self.roi_radius) + mask = (np.abs(cc - cx) <= half) & (np.abs(rr - cy) <= half) + return mask.astype(np.float32, copy=False), None + if self.roi_mode == "annular" and self.roi_radius > 0: + outer = float(self.roi_radius) + inner = float(self.roi_radius_inner) + dist_sq = (cc - cx) ** 2 + (rr - cy) ** 2 + mask = (dist_sq >= inner**2) & (dist_sq <= outer**2) + return mask.astype(np.float32, copy=False), None + if self.roi_mode == "rect" and self.roi_width > 0 and self.roi_height > 0: + hw = float(self.roi_width) / 2.0 + hh = float(self.roi_height) / 2.0 + mask = (np.abs(cc - cx) <= hw) & (np.abs(rr - cy) <= hh) + return mask.astype(np.float32, copy=False), None + row = int(max(0, min(round(cy), self.det_rows - 1))) + col = int(max(0, min(round(cx), self.det_cols - 1))) + return None, (row, col) + + def _integrate_dp_value( + self, + dp: np.ndarray, + mask: np.ndarray | None, + point_idx: tuple[int, int] | None, + ) -> float: + arr = np.asarray(dp, dtype=np.float32) + if point_idx is not None: + row, col = point_idx + return float(arr[row, col]) + if mask is None: + return 0.0 + return float((arr * mask).sum()) + + def _virtual_image_from_frame_array(self, frame_data: np.ndarray) -> np.ndarray: + arr = np.asarray(frame_data, dtype=np.float32) + if arr.shape != (self.shape_rows, self.shape_cols, self.det_rows, self.det_cols): + raise ValueError( + f"frame_data shape {arr.shape} does not match " + f"({self.shape_rows}, {self.shape_cols}, {self.det_rows}, {self.det_cols})" + ) + mask, point_idx = self._detector_integration_kernel() + if point_idx is not None: + row, col = point_idx + return arr[:, :, row, col].astype(np.float32, copy=False) + return (arr * mask[None, None, :, :]).sum(axis=(2, 3)).astype(np.float32) + + @staticmethod + def _idw_reconstruct( + shape: tuple[int, int], + points: np.ndarray, + values: np.ndarray, + power: float = 2.0, + k_neighbors: int = 16, + ) -> np.ndarray: + if points.size == 0: + return np.zeros(shape, dtype=np.float32) + rr, cc = np.meshgrid( + np.arange(shape[0], dtype=np.float32), + np.arange(shape[1], dtype=np.float32), + indexing="ij", + ) + coords = np.stack([rr.reshape(-1), cc.reshape(-1)], axis=1) + dist_sq = ((coords[:, None, :] - points[None, :, :]) ** 2).sum(axis=2) + 1e-6 + + if k_neighbors > 0 and points.shape[0] > k_neighbors: + idx = np.argpartition(dist_sq, kth=k_neighbors - 1, axis=1)[:, :k_neighbors] + dist_sq = np.take_along_axis(dist_sq, idx, axis=1) + vals_local = values[idx] + else: + vals_local = np.broadcast_to(values[None, :], dist_sq.shape) + + weights = 1.0 / np.power(dist_sq, power / 2.0) + pred = (weights * vals_local).sum(axis=1) / np.maximum(weights.sum(axis=1), 1e-6) + return pred.reshape(shape).astype(np.float32, copy=False) + + def _resolve_reference_virtual_image( + self, + reference: str | np.ndarray, + frame_idx: int, + ) -> tuple[np.ndarray, str]: + if isinstance(reference, str): + key = reference.strip().lower() + if key != "full_raster": + raise ValueError("reference must be 'full_raster' or a NumPy array") + if self.n_frames > 1: + frame = self._data[frame_idx].detach().cpu().numpy() + elif self._data.ndim == 4: + frame = self._data.detach().cpu().numpy() + else: + frame = self._data.detach().cpu().numpy().reshape( + self.shape_rows, self.shape_cols, self.det_rows, self.det_cols + ) + return self._virtual_image_from_frame_array(frame), "full_raster" + + arr = np.asarray(to_numpy(reference), dtype=np.float32) + if arr.shape == (self.shape_rows, self.shape_cols): + return arr.astype(np.float32, copy=False), "virtual_image" + if arr.shape == (self.shape_rows, self.shape_cols, self.det_rows, self.det_cols): + return self._virtual_image_from_frame_array(arr), "frame_data" + if arr.shape == (self.n_frames, self.shape_rows, self.shape_cols, self.det_rows, self.det_cols): + return self._virtual_image_from_frame_array(arr[frame_idx]), "stack_frame_data" + raise ValueError( + "Unsupported reference shape. Expected one of: " + f"(scan_rows, scan_cols), " + f"(scan_rows, scan_cols, det_rows, det_cols), or " + f"(n_frames, scan_rows, scan_cols, det_rows, det_cols)." + ) + + def _extract_sparse_samples(self, frame_idx: int) -> tuple[np.ndarray, np.ndarray]: + mask = self._sparse_mask[frame_idx] + coords = np.argwhere(mask) + if coords.size == 0: + return ( + np.zeros((0, 2), dtype=np.float32), + np.zeros((0,), dtype=np.float32), + ) + + integ_mask, point_idx = self._detector_integration_kernel() + values = np.zeros((coords.shape[0],), dtype=np.float32) + for i, (row, col) in enumerate(coords): + key = (int(frame_idx), int(row), int(col)) + dp = self._sparse_samples.get(key) + if dp is None: + dp = self._get_frame(int(row), int(col)) + values[i] = self._integrate_dp_value(dp, integ_mask, point_idx) + points = coords.astype(np.float32, copy=False) + return points, values + + def ingest_scan_point( + self, + row: int, + col: int, + dp: np.ndarray, + frame_idx: int = 0, + dose: float | None = None, + ) -> Self: + """ + Ingest one scanned diffraction pattern into sparse acquisition state. + + Parameters + ---------- + row : int + Scan-space row index. + col : int + Scan-space column index. + dp : array_like + Diffraction pattern with shape ``(det_rows, det_cols)``. + frame_idx : int, default 0 + Frame index for 5D data. + dose : float, optional + Dose contribution for this acquisition event. Defaults to ``1.0``. + + Returns + ------- + Show4DSTEM + Self for method chaining. + """ + self._ingest_scan_point_core( + row=row, + col=col, + dp=dp, + frame_idx=frame_idx, + dose=1.0 if dose is None else float(dose), + refresh=True, + ) + self._record_export_event( + { + "export_kind": "ingest_scan_point", + "frame_idx": int(self._validate_sparse_frame_idx(frame_idx)), + "row": int(row), + "col": int(col), + "dose": float(1.0 if dose is None else dose), + } + ) + return self + + def ingest_scan_block( + self, + rows: list[int] | np.ndarray, + cols: list[int] | np.ndarray, + dp_block: np.ndarray, + frame_idx: int = 0, + ) -> Self: + """ + Ingest multiple scanned diffraction patterns in one call. + + Parameters + ---------- + rows : list[int] or np.ndarray + Row indices for each pattern in ``dp_block``. + cols : list[int] or np.ndarray + Column indices for each pattern in ``dp_block``. + dp_block : np.ndarray + Diffraction stack with shape ``(n_points, det_rows, det_cols)``. + frame_idx : int, default 0 + Frame index for 5D data. + + Returns + ------- + Show4DSTEM + Self for method chaining. + """ + rows_arr = np.asarray(rows, dtype=np.int64).reshape(-1) + cols_arr = np.asarray(cols, dtype=np.int64).reshape(-1) + if rows_arr.size != cols_arr.size: + raise ValueError("rows and cols must have the same length") + + block = np.asarray(to_numpy(dp_block), dtype=np.float32) + if block.ndim == 2: + block = block[None, ...] + if block.ndim != 3 or block.shape[1:] != (self.det_rows, self.det_cols): + raise ValueError( + f"dp_block shape must be (n_points, {self.det_rows}, {self.det_cols}), got {block.shape}" + ) + if block.shape[0] != rows_arr.size: + raise ValueError( + f"dp_block has {block.shape[0]} patterns but rows/cols specify {rows_arr.size} points" + ) + + frame_i = self._validate_sparse_frame_idx(frame_idx) + for idx in range(rows_arr.size): + self._ingest_scan_point_core( + row=int(rows_arr[idx]), + col=int(cols_arr[idx]), + dp=block[idx], + frame_idx=frame_i, + dose=1.0, + refresh=False, + ) + + self._compute_virtual_image_from_roi() + self._update_frame() + self._record_export_event( + { + "export_kind": "ingest_scan_block", + "frame_idx": int(frame_i), + "n_points": int(rows_arr.size), + } + ) + return self + + def get_sparse_state(self) -> dict[str, Any]: + """ + Return sparse acquisition state for checkpointing or replay. + + Returns + ------- + dict + Sparse state with sampling mask, sampled diffraction stack, + sampled-point coordinates, and dose map. + """ + coords = np.argwhere(self._sparse_mask) + sampled_points = [ + {"frame_idx": int(f), "row": int(r), "col": int(c)} + for (f, r, c) in coords + ] + if coords.size: + sampled_data = np.stack( + [ + self._sparse_samples.get((int(f), int(r), int(c)), self._get_frame(int(r), int(c))) + for (f, r, c) in coords + ], + axis=0, + ).astype(np.float32, copy=False) + else: + sampled_data = np.zeros((0, self.det_rows, self.det_cols), dtype=np.float32) + + mask_payload = self._sparse_mask[0].copy() if self.n_frames <= 1 else self._sparse_mask.copy() + dose_payload = self._dose_map[0].copy() if self.n_frames <= 1 else self._dose_map.copy() + return { + **build_json_header("Show4DSTEM"), + "format": "json", + "export_kind": "sparse_state_snapshot", + "frame_idx": int(self.frame_idx), + "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, + "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, + "mask": mask_payload, + "sampled_data": sampled_data, + "sampled_points": sampled_points, + "dose_map": dose_payload, + "n_sampled": int(len(sampled_points)), + "total_dose": float(self._dose_map.sum()), + } + + def set_sparse_state( + self, + mask: np.ndarray, + sampled_data: np.ndarray, + ) -> Self: + """ + Restore sparse acquisition state from mask + sampled data. + + Parameters + ---------- + mask : np.ndarray + Boolean scan mask. Shape ``(scan_rows, scan_cols)`` for 4D, + or ``(n_frames, scan_rows, scan_cols)`` for 5D. + sampled_data : np.ndarray + Either compact stack ``(n_sampled, det_rows, det_cols)`` + matching row-major ``mask`` order, or dense data aligned to mask: + ``(scan_rows, scan_cols, det_rows, det_cols)`` for 4D, + ``(n_frames, scan_rows, scan_cols, det_rows, det_cols)`` for 5D. + + Returns + ------- + Show4DSTEM + Self for method chaining. + """ + mask_3d = self._normalize_sparse_mask(mask) + coords = np.argwhere(mask_3d) + + payload = np.asarray(to_numpy(sampled_data), dtype=np.float32) + n_points = int(coords.shape[0]) + + if payload.ndim == 3: + if payload.shape[0] != n_points or payload.shape[1:] != (self.det_rows, self.det_cols): + raise ValueError( + f"Compact sampled_data must be (n_sampled, {self.det_rows}, {self.det_cols}); " + f"got {payload.shape} for n_sampled={n_points}" + ) + compact = payload + elif self.n_frames <= 1 and payload.shape == (self.shape_rows, self.shape_cols, self.det_rows, self.det_cols): + compact = np.stack( + [payload[int(r), int(c)] for (_, r, c) in coords], + axis=0, + ) if n_points else np.zeros((0, self.det_rows, self.det_cols), dtype=np.float32) + elif payload.shape == ( + self.n_frames, + self.shape_rows, + self.shape_cols, + self.det_rows, + self.det_cols, + ): + compact = np.stack( + [payload[int(f), int(r), int(c)] for (f, r, c) in coords], + axis=0, + ) if n_points else np.zeros((0, self.det_rows, self.det_cols), dtype=np.float32) + else: + raise ValueError( + "Unsupported sampled_data shape for set_sparse_state. " + "Use compact (n_sampled, det_rows, det_cols) or dense per-mask arrays." + ) + + self._sparse_samples = {} + self._sparse_order = [] + self._sparse_mask = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=bool) + self._dose_map = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=np.float32) + + for idx, (frame_idx, row, col) in enumerate(coords): + self._ingest_scan_point_core( + row=int(row), + col=int(col), + dp=compact[idx], + frame_idx=int(frame_idx), + dose=1.0, + refresh=False, + ) + + self._compute_virtual_image_from_roi() + self._update_frame() + self._record_export_event( + { + "export_kind": "set_sparse_state", + "n_sampled": int(n_points), + } + ) + return self + + def _resolve_proposal_count( + self, + k: int, + frame_idx: int, + budget: dict[str, Any] | None, + ) -> int: + count = int(k) + if count < 1: + raise ValueError(f"k must be >= 1, got {k}") + if budget is None: + return count + + existing_points = int(self._sparse_mask[frame_idx].sum()) + existing_dose = float(self._dose_map[frame_idx].sum()) + total_points = int(self.shape_rows * self.shape_cols) + + if "max_new_points" in budget: + count = min(count, int(budget["max_new_points"])) + if "max_total_points" in budget: + count = min(count, max(0, int(budget["max_total_points"]) - existing_points)) + if "max_total_fraction" in budget: + allowed_total = int(round(float(budget["max_total_fraction"]) * total_points)) + count = min(count, max(0, allowed_total - existing_points)) + if "max_total_dose" in budget: + dose_per_point = float(budget.get("dose_per_point", 1.0)) + if dose_per_point <= 0: + raise ValueError("budget['dose_per_point'] must be > 0") + remaining = float(budget["max_total_dose"]) - existing_dose + count = min(count, max(0, int(math.floor(remaining / dose_per_point)))) + return max(0, int(count)) + + def propose_next_points( + self, + k: int, + strategy: str = "adaptive", + budget: dict[str, Any] | None = None, + ) -> list[tuple[int, int]]: + """ + Propose next scan points from current sparse acquisition state. + + Parameters + ---------- + k : int + Maximum number of new points to propose. + strategy : str, default "adaptive" + Proposal strategy: ``"adaptive"``, ``"random"``, or ``"raster"``. + budget : dict, optional + Optional constraints and strategy parameters. Supported keys: + ``frame_idx``, ``max_new_points``, ``max_total_points``, + ``max_total_fraction``, ``max_total_dose``, ``dose_per_point``, + ``roi_mask``, ``seed``, ``min_spacing``, ``step``, + ``local_window``, ``dose_lambda``, ``weights``, ``bidirectional``. + + Returns + ------- + list[tuple[int, int]] + Proposed ``(row, col)`` scan coordinates. + """ + budget_dict = {} if budget is None else dict(budget) + strategy_key = str(strategy).strip().lower() + if strategy_key not in {"adaptive", "random", "raster"}: + raise ValueError("strategy must be one of: adaptive, random, raster") + + frame_idx = self._validate_sparse_frame_idx(budget_dict.get("frame_idx", self.frame_idx)) + n_select = self._resolve_proposal_count(int(k), frame_idx, budget_dict) + if n_select <= 0: + return [] + + sampled_mask = self._sparse_mask[frame_idx].copy() + allowed_mask = ~sampled_mask + roi_mask_raw = budget_dict.get("roi_mask", None) + if roi_mask_raw is not None: + roi_mask = np.asarray(roi_mask_raw, dtype=bool) + if roi_mask.shape != (self.shape_rows, self.shape_cols): + raise ValueError( + f"roi_mask shape {roi_mask.shape} must match " + f"scan_shape ({self.shape_rows}, {self.shape_cols})" + ) + allowed_mask &= roi_mask + + proposals: list[tuple[int, int]] = [] + if strategy_key == "adaptive": + local_window = int(budget_dict.get("local_window", 5)) + if local_window < 1: + raise ValueError("budget['local_window'] must be >= 1") + min_spacing = int(budget_dict.get("min_spacing", 2)) + if min_spacing < 0: + raise ValueError("budget['min_spacing'] must be >= 0") + dose_lambda = float(budget_dict.get("dose_lambda", 0.25)) + if not np.isfinite(dose_lambda): + raise ValueError("budget['dose_lambda'] must be finite") + + default_weights = { + "vi_gradient": 0.4, + "vi_local_std": 0.3, + "dp_variance": 0.3, + } + merged_weights = dict(default_weights) + raw_weights = budget_dict.get("weights", None) + if raw_weights is not None: + for key, value in dict(raw_weights).items(): + if key not in default_weights: + raise ValueError( + f"Unsupported adaptive weight '{key}'. " + f"Supported: {', '.join(default_weights.keys())}" + ) + merged_weights[key] = float(value) + weight_sum = sum(max(0.0, float(v)) for v in merged_weights.values()) + if weight_sum <= 0: + raise ValueError("At least one adaptive weight must be > 0") + weights = {k: max(0.0, float(v)) / weight_sum for k, v in merged_weights.items()} + + vi = self._virtual_image_for_frame(frame_idx) + grad_row, grad_col = np.gradient(vi) + vi_gradient = np.hypot(grad_row, grad_col).astype(np.float32) + mean_local = self._box_mean_map(vi, local_window) + mean_sq_local = self._box_mean_map(vi * vi, local_window) + vi_local_std = np.sqrt(np.maximum(mean_sq_local - mean_local * mean_local, 0.0)).astype(np.float32) + dp_variance = self._dp_variance_map(frame_idx=frame_idx) + + utility = ( + weights["vi_gradient"] * self._normalize_score_map(vi_gradient) + + weights["vi_local_std"] * self._normalize_score_map(vi_local_std) + + weights["dp_variance"] * self._normalize_score_map(dp_variance) + ).astype(np.float32) + + frame_dose = self._dose_map[frame_idx].astype(np.float32, copy=False) + if float(frame_dose.max()) > 0: + utility = utility - float(dose_lambda) * (frame_dose / float(frame_dose.max())) + + picks = self._select_spaced_topk( + scores=utility, + k=n_select, + min_spacing=min_spacing, + allowed_mask=allowed_mask, + excluded_mask=np.zeros_like(allowed_mask, dtype=bool), + ) + proposals = [(int(r), int(c)) for (r, c) in picks] + elif strategy_key == "random": + coords = np.argwhere(allowed_mask) + if coords.size: + seed = budget_dict.get("seed", None) + rng = np.random.default_rng(None if seed is None else int(seed)) + n_take = min(n_select, int(coords.shape[0])) + idx = rng.choice(coords.shape[0], size=n_take, replace=False) + chosen = coords[idx] + proposals = [(int(r), int(c)) for r, c in chosen] + else: + step = int(budget_dict.get("step", 1)) + if step < 1: + raise ValueError("budget['step'] must be >= 1") + bidirectional = bool(budget_dict.get("bidirectional", True)) + for row in range(0, self.shape_rows, step): + cols = list(range(0, self.shape_cols, step)) + if bidirectional and ((row // step) % 2 == 1): + cols.reverse() + for col in cols: + if allowed_mask[row, col]: + proposals.append((int(row), int(col))) + if len(proposals) >= n_select: + break + if len(proposals) >= n_select: + break + + self._record_export_event( + { + "export_kind": "propose_next_points", + "strategy": strategy_key, + "frame_idx": int(frame_idx), + "k_requested": int(k), + "k_returned": int(len(proposals)), + } + ) + return proposals + + def evaluate_against_reference( + self, + reference: str | np.ndarray = "full_raster", + metrics: list[str] | None = None, + ) -> dict[str, Any]: + """ + Evaluate sparse-sampled reconstruction against a reference image. + + Parameters + ---------- + reference : str or np.ndarray, default "full_raster" + Reference target. ``"full_raster"`` uses the current full dataset + and current ROI integration settings. Arrays are also accepted + (virtual image or full diffraction stack; see method docs). + metrics : list[str], optional + Metric names to compute. Supported: ``"rmse"``, ``"nrmse"``, + ``"mae"``, ``"psnr"``. + + Returns + ------- + dict + Evaluation summary including sampled fraction and metric values. + """ + metric_names = ( + ["rmse", "nrmse", "mae", "psnr"] + if metrics is None + else [str(name).strip().lower() for name in metrics] + ) + supported = {"rmse", "nrmse", "mae", "psnr"} + unknown = [name for name in metric_names if name not in supported] + if unknown: + raise ValueError(f"Unsupported metrics: {unknown}. Supported: {sorted(supported)}") + + frame_idx = int(self.frame_idx if self.n_frames <= 1 else self._validate_sparse_frame_idx(self.frame_idx)) + points, values = self._extract_sparse_samples(frame_idx) + if points.shape[0] == 0: + raise ValueError("No sparse samples available for evaluation. Ingest points first.") + + reference_vi, reference_kind = self._resolve_reference_virtual_image(reference, frame_idx) + reconstruction = self._idw_reconstruct( + shape=(self.shape_rows, self.shape_cols), + points=points, + values=values, + power=2.0, + k_neighbors=16, + ) + + ref = np.asarray(reference_vi, dtype=np.float32) + pred = np.asarray(reconstruction, dtype=np.float32) + diff = pred - ref + mse = float(np.mean(diff * diff)) + rmse = float(np.sqrt(mse)) + mae = float(np.mean(np.abs(diff))) + ref_range = float(ref.max() - ref.min()) + 1e-6 + nrmse = float(rmse / ref_range) + peak = float(max(float(ref.max()), 1e-6)) + psnr = 120.0 if mse <= 1e-12 else float(20.0 * np.log10(peak) - 10.0 * np.log10(mse)) + + metric_values = { + "rmse": rmse, + "nrmse": nrmse, + "mae": mae, + "psnr": psnr, + } + selected_metrics = {name: float(metric_values[name]) for name in metric_names} + + summary = { + "reference_kind": reference_kind, + "frame_idx": int(frame_idx), + "n_sampled": int(points.shape[0]), + "sampled_fraction": float(points.shape[0] / max(1, self.shape_rows * self.shape_cols)), + "metrics": selected_metrics, + "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, + "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, + } + self._record_export_event( + { + "export_kind": "evaluate_against_reference", + "reference_kind": reference_kind, + "frame_idx": int(frame_idx), + "n_sampled": int(points.shape[0]), + "sampled_fraction": float(summary["sampled_fraction"]), + "metrics": selected_metrics, + } + ) + return summary + + def export_session_bundle( + self, + path: str | pathlib.Path, + ) -> pathlib.Path: + """ + Export a reproducible session bundle for sparse/adaptive workflows. + + The bundle includes widget state, sparse-state arrays, a current view + image with metadata, and the reproducibility report. + + Parameters + ---------- + path : str or pathlib.Path + Output directory for bundle files. + + Returns + ------- + pathlib.Path + Path to the bundle manifest JSON. + """ + bundle_dir = pathlib.Path(path) + bundle_dir.mkdir(parents=True, exist_ok=True) + + state_path = bundle_dir / "widget_state.json" + self.save(state_path) + + sparse_state = self.get_sparse_state() + sparse_npz_path = bundle_dir / "sparse_state.npz" + np.savez_compressed( + sparse_npz_path, + mask=sparse_state["mask"], + sampled_data=sparse_state["sampled_data"], + dose_map=sparse_state["dose_map"], + ) + + sparse_points_path = bundle_dir / "sparse_points.json" + sparse_points_payload = { + **build_json_header("Show4DSTEM"), + "format": "json", + "export_kind": "sparse_points", + "n_sampled": int(sparse_state["n_sampled"]), + "sampled_points": sparse_state["sampled_points"], + } + sparse_points_path.write_text(json.dumps(sparse_points_payload, indent=2)) + + image_path = bundle_dir / "current_all.png" + image_written = self.save_image( + image_path, + view="all", + include_metadata=True, + include_overlays=True, + include_scalebar=True, + ) + image_meta_path = image_written.with_suffix(".json") + + report_path = self.save_reproducibility_report(bundle_dir / "reproducibility_report.json") + + manifest_path = bundle_dir / "session_bundle_manifest.json" + manifest_payload = { + **build_json_header("Show4DSTEM"), + "format": "json", + "export_kind": "session_bundle", + "bundle_path": str(bundle_dir), + "created_utc": datetime.now(timezone.utc).isoformat(), + "session_id": self._export_session_id, + "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, + "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, + "sparse_summary": { + "n_sampled": int(sparse_state["n_sampled"]), + "sampled_fraction": float( + sparse_state["n_sampled"] / max(1, self.shape_rows * self.shape_cols * self.n_frames) + ), + "total_dose": float(sparse_state["total_dose"]), + }, + "files": { + "state": str(state_path), + "sparse_npz": str(sparse_npz_path), + "sparse_points_json": str(sparse_points_path), + "image": str(image_written), + "image_metadata": str(image_meta_path), + "reproducibility_report": str(report_path), + }, + } + manifest_path.write_text(json.dumps(manifest_payload, indent=2)) + + self._record_export_event( + { + "export_kind": "session_bundle", + "n_sampled": int(sparse_state["n_sampled"]), + "outputs": [ + self._build_file_record(state_path), + self._build_file_record(sparse_npz_path), + self._build_file_record(sparse_points_path), + self._build_file_record(image_written, metadata_path=image_meta_path), + self._build_file_record(report_path), + self._build_file_record(manifest_path), + ], + } + ) + return manifest_path + + def _normalize_score_map(self, values: np.ndarray) -> np.ndarray: + arr = np.asarray(values, dtype=np.float32) + if arr.size == 0: + return np.zeros_like(arr, dtype=np.float32) + vmin = float(np.percentile(arr, 1.0)) + vmax = float(np.percentile(arr, 99.0)) + if vmax <= vmin: + return np.zeros_like(arr, dtype=np.float32) + return np.clip((arr - vmin) / (vmax - vmin), 0.0, 1.0).astype(np.float32) + + def _box_mean_map(self, values: np.ndarray, window: int) -> np.ndarray: + arr = np.asarray(values, dtype=np.float32) + win = int(window) + if win <= 1: + return arr.copy() + if win % 2 == 0: + win += 1 + pad = win // 2 + padded = np.pad(arr, ((pad, pad), (pad, pad)), mode="reflect") + integral = np.pad(padded, ((1, 0), (1, 0)), mode="constant").cumsum(axis=0).cumsum(axis=1) + sums = ( + integral[win:, win:] + - integral[:-win, win:] + - integral[win:, :-win] + + integral[:-win, :-win] + ) + return (sums / float(win * win)).astype(np.float32) + + def _dp_variance_map(self, frame_idx: int | None = None) -> np.ndarray: + if frame_idx is None or self.n_frames <= 1: + data = self._frame_data + else: + idx = self._validate_sparse_frame_idx(frame_idx) + data = self._data[idx] + if data.ndim == 4: + variance = data.var(dim=(2, 3), unbiased=False) + return variance.detach().cpu().numpy().astype(np.float32, copy=False) + variance = data.var(dim=(1, 2), unbiased=False) + return variance.detach().cpu().numpy().reshape(self.shape_rows, self.shape_cols).astype(np.float32, copy=False) + + def _build_coarse_points(self, step: int, bidirectional: bool) -> list[tuple[int, int]]: + points: list[tuple[int, int]] = [] + for r in range(0, self.shape_rows, step): + cols = list(range(0, self.shape_cols, step)) + if bidirectional and ((r // step) % 2 == 1): + cols.reverse() + for c in cols: + points.append((int(r), int(c))) + return points + + def _select_spaced_topk( + self, + scores: np.ndarray, + k: int, + min_spacing: int, + allowed_mask: np.ndarray, + excluded_mask: np.ndarray, + ) -> list[tuple[int, int]]: + work = np.asarray(scores, dtype=np.float32).copy() + work[~allowed_mask] = -np.inf + work[excluded_mask] = -np.inf + selected: list[tuple[int, int]] = [] + radius = max(0, int(min_spacing)) + + for _ in range(int(max(0, k))): + flat_idx = int(np.argmax(work)) + best_score = float(work.flat[flat_idx]) + if not np.isfinite(best_score): + break + row, col = np.unravel_index(flat_idx, work.shape) + selected.append((int(row), int(col))) + if radius == 0: + work[row, col] = -np.inf + continue + r0 = max(0, row - radius) + r1 = min(work.shape[0], row + radius + 1) + c0 = max(0, col - radius) + c1 = min(work.shape[1], col + radius + 1) + rr, cc = np.ogrid[r0:r1, c0:c1] + neighborhood = (rr - row) ** 2 + (cc - col) ** 2 <= radius ** 2 + block = work[r0:r1, c0:c1] + block[neighborhood] = -np.inf + return selected + + def _nearest_neighbor_order( + self, + points: list[tuple[int, int]], + start: tuple[int, int] | None = None, + ) -> list[tuple[int, int]]: + remaining = [tuple(map(int, pt)) for pt in points] + if not remaining: + return [] + + if start is None: + current = remaining.pop(0) + else: + sr, sc = int(start[0]), int(start[1]) + start_idx = min( + range(len(remaining)), + key=lambda i: (remaining[i][0] - sr) ** 2 + (remaining[i][1] - sc) ** 2, + ) + current = remaining.pop(start_idx) + + ordered = [current] + while remaining: + cr, cc = current + next_idx = min( + range(len(remaining)), + key=lambda i: (remaining[i][0] - cr) ** 2 + (remaining[i][1] - cc) ** 2, + ) + current = remaining.pop(next_idx) + ordered.append(current) + return ordered + + def save_image( + self, + path: str | pathlib.Path, + view: str | None = None, + position: tuple[int, int] | None = None, + frame_idx: int | None = None, + format: str | None = None, + include_metadata: bool = True, + metadata_path: str | pathlib.Path | None = None, + include_overlays: bool | None = None, + include_scalebar: bool | None = None, + restore_state: bool = True, + dpi: int | None = None, + ) -> pathlib.Path: + """ + Save the current visualization as PNG or PDF. + + Parameters + ---------- + path : str or pathlib.Path + Output image path. + view : str, optional + One of: "diffraction", "virtual", "fft", "all". + position : tuple[int, int], optional + Temporary scan position override as (row, col) for this export. + frame_idx : int, optional + Temporary frame index override for 5D data. + format : str, optional + "png" or "pdf". If omitted, inferred from file extension. + include_metadata : bool, default True + If True, writes JSON metadata next to the image. + metadata_path : str or pathlib.Path, optional + Override metadata JSON path. + include_overlays : bool, optional + Draw ROI/profile/crosshair overlays on exported panels. + Defaults to ``export_include_overlays``. + include_scalebar : bool, optional + Draw panel scale bars on exported panels. + Defaults to ``export_include_scalebar``. + restore_state : bool, default True + If True, temporary position/frame overrides are reverted after export. + dpi : int, optional + Export DPI metadata. + + Returns + ------- + pathlib.Path + The written image path. + """ + from PIL import Image + + export_path = pathlib.Path(path) + view_key = self._validate_export_view(view) + fmt = self._resolve_export_format(export_path, format) + dpi_value = int(self.export_default_dpi if dpi is None else dpi) + overlays_enabled = ( + bool(self.export_include_overlays) + if include_overlays is None + else bool(include_overlays) + ) + scalebar_enabled = ( + bool(self.export_include_scalebar) + if include_scalebar is None + else bool(include_scalebar) + ) + + if dpi_value <= 0: + raise ValueError(f"dpi must be > 0, got {dpi_value}") + + export_path.parent.mkdir(parents=True, exist_ok=True) + + prev_row, prev_col = self.pos_row, self.pos_col + prev_frame = self.frame_idx + meta_path: pathlib.Path | None = None + export_row = int(self.pos_row) + export_col = int(self.pos_col) + export_frame = int(self.frame_idx) + + try: + if frame_idx is not None: + self.frame_idx = self._validate_frame_idx(frame_idx) + if position is not None: + row, col = self._validate_position(position) + self.pos_row = row + self.pos_col = col + export_row = int(self.pos_row) + export_col = int(self.pos_col) + export_frame = int(self.frame_idx) + + if view_key == "diffraction": + image, dp_meta = self._render_panel_image( + "diffraction", overlays_enabled, scalebar_enabled + ) + render_meta = {"diffraction": dp_meta} + elif view_key == "virtual": + image, vi_meta = self._render_panel_image( + "virtual", overlays_enabled, scalebar_enabled + ) + render_meta = {"virtual": vi_meta} + elif view_key == "fft": + image, fft_meta = self._render_panel_image( + "fft", overlays_enabled, scalebar_enabled + ) + render_meta = {"fft": fft_meta} + else: + panel_images = [] + render_meta = {} + dp_img, dp_meta = self._render_panel_image( + "diffraction", overlays_enabled, scalebar_enabled + ) + vi_img, vi_meta = self._render_panel_image( + "virtual", overlays_enabled, scalebar_enabled + ) + panel_images.extend([dp_img, vi_img]) + render_meta = {"diffraction": dp_meta, "virtual": vi_meta} + if self.show_fft: + fft_img, fft_meta = self._render_panel_image( + "fft", overlays_enabled, scalebar_enabled + ) + panel_images.append(fft_img) + render_meta["fft"] = fft_meta + image = self._compose_horizontal(panel_images) + + if fmt == "pdf": + Image.init() + image = image.convert("RGB") + image.save(export_path, format="PDF", resolution=dpi_value) + else: + image.save(export_path, format="PNG", dpi=(dpi_value, dpi_value)) + + if include_metadata: + meta_path = ( + pathlib.Path(metadata_path) + if metadata_path is not None + else export_path.with_suffix(".json") + ) + metadata = self._build_image_export_metadata( + export_path=export_path, + view_key=view_key, + fmt=fmt, + render_meta=render_meta, + include_overlays=overlays_enabled, + include_scalebar=scalebar_enabled, + export_kind="single_view_image", + extra={"dpi": int(dpi_value)}, + ) + meta_path.write_text(json.dumps(metadata, indent=2)) + finally: + if restore_state: + self.frame_idx = prev_frame + self.pos_row = prev_row + self.pos_col = prev_col + + self._record_export_event( + { + "export_kind": "single_view_image", + "view": view_key, + "format": fmt, + "position": {"row": export_row, "col": export_col}, + "frame_idx": export_frame, + "include_overlays": bool(overlays_enabled), + "include_scalebar": bool(scalebar_enabled), + "dpi": int(dpi_value), + "outputs": [ + self._build_file_record(export_path, metadata_path=meta_path), + ], + } + ) + return export_path + + def _build_preset_payload(self) -> dict[str, Any]: + return { + "detector": { + "center_row": float(self.center_row), + "center_col": float(self.center_col), + "bf_radius": float(self.bf_radius), + "roi_active": bool(self.roi_active), + "roi_mode": self.roi_mode, + "roi_center_row": float(self.roi_center_row), + "roi_center_col": float(self.roi_center_col), + "roi_radius": float(self.roi_radius), + "roi_radius_inner": float(self.roi_radius_inner), + "roi_width": float(self.roi_width), + "roi_height": float(self.roi_height), + }, + "vi_roi": { + "mode": self.vi_roi_mode, + "center_row": float(self.vi_roi_center_row), + "center_col": float(self.vi_roi_center_col), + "radius": float(self.vi_roi_radius), + "width": float(self.vi_roi_width), + "height": float(self.vi_roi_height), + }, + "display": { + "mask_dc": bool(self.mask_dc), + "dp_colormap": self.dp_colormap, + "vi_colormap": self.vi_colormap, + "fft_colormap": self.fft_colormap, + "dp_scale_mode": self.dp_scale_mode, + "vi_scale_mode": self.vi_scale_mode, + "fft_scale_mode": self.fft_scale_mode, + "dp_power_exp": float(self.dp_power_exp), + "vi_power_exp": float(self.vi_power_exp), + "fft_power_exp": float(self.fft_power_exp), + "dp_vmin_pct": float(self.dp_vmin_pct), + "dp_vmax_pct": float(self.dp_vmax_pct), + "vi_vmin_pct": float(self.vi_vmin_pct), + "vi_vmax_pct": float(self.vi_vmax_pct), + "fft_vmin_pct": float(self.fft_vmin_pct), + "fft_vmax_pct": float(self.fft_vmax_pct), + "fft_auto": bool(self.fft_auto), + "show_fft": bool(self.show_fft), + "dp_show_colorbar": bool(self.dp_show_colorbar), + "profile_line": self.profile_line, + "profile_width": int(self.profile_width), + }, + "export": self._export_settings_metadata(), + } + + def _apply_preset_payload(self, preset: dict[str, Any]) -> None: + detector = preset.get("detector", {}) + vi_roi = preset.get("vi_roi", {}) + display = preset.get("display", {}) + export = preset.get("export", {}) + + detector_map = { + "center_row": "center_row", + "center_col": "center_col", + "bf_radius": "bf_radius", + "roi_active": "roi_active", + "roi_mode": "roi_mode", + "roi_center_row": "roi_center_row", + "roi_center_col": "roi_center_col", + "roi_radius": "roi_radius", + "roi_radius_inner": "roi_radius_inner", + "roi_width": "roi_width", + "roi_height": "roi_height", + } + for key, trait_name in detector_map.items(): + if key in detector and hasattr(self, trait_name): + setattr(self, trait_name, detector[key]) + + vi_roi_map = { + "mode": "vi_roi_mode", + "center_row": "vi_roi_center_row", + "center_col": "vi_roi_center_col", + "radius": "vi_roi_radius", + "width": "vi_roi_width", + "height": "vi_roi_height", + } + for key, trait_name in vi_roi_map.items(): + if key in vi_roi and hasattr(self, trait_name): + setattr(self, trait_name, vi_roi[key]) + + _display_keys = { + "dp_colormap", "vi_colormap", "fft_colormap", + "dp_scale_mode", "vi_scale_mode", "fft_scale_mode", + "dp_power_exp", "vi_power_exp", "fft_power_exp", + "dp_vmin_pct", "dp_vmax_pct", "vi_vmin_pct", "vi_vmax_pct", + "fft_vmin_pct", "fft_vmax_pct", "fft_auto", + "mask_dc", "dp_show_colorbar", "show_fft", "fft_window", + "show_controls", + } + for key, value in display.items(): + if key in _display_keys: + setattr(self, key, value) + + export_map = { + "default_view": "export_default_view", + "default_format": "export_default_format", + "include_overlays": "export_include_overlays", + "include_scalebar": "export_include_scalebar", + "dpi": "export_default_dpi", + } + for key, trait_name in export_map.items(): + if key in export and hasattr(self, trait_name): + setattr(self, trait_name, export[key]) + + def save_preset( + self, + name: str, + path: str | pathlib.Path | None = None, + ) -> dict[str, Any]: + preset_name = str(name).strip() + if not preset_name: + raise ValueError("Preset name must be non-empty.") + preset_key = preset_name.lower() + + payload = self._build_preset_payload() + self._named_presets[preset_key] = payload + + if path is not None: + out_path = pathlib.Path(path) + out_path.parent.mkdir(parents=True, exist_ok=True) + serialized = { + **build_json_header("Show4DSTEM"), + "format": "json", + "export_kind": "widget_preset", + "preset_name": preset_name, + "preset": payload, + } + out_path.write_text(json.dumps(serialized, indent=2)) + + return payload + + def load_preset( + self, + name: str, + path: str | pathlib.Path | None = None, + apply: bool = True, + ) -> dict[str, Any]: + preset_name = str(name).strip() + preset_key = preset_name.lower() + if path is not None: + payload = json.loads(pathlib.Path(path).read_text()) + if not isinstance(payload, dict): + raise ValueError("Preset file must contain a JSON object.") + if "preset" in payload: + preset = payload["preset"] + else: + preset = payload + if not isinstance(preset, dict): + raise ValueError("Preset payload must be a JSON object.") + if preset_name: + self._named_presets[preset_key] = preset + else: + if preset_key not in self._named_presets: + raise ValueError( + f"Preset '{preset_name}' not found. Available: {', '.join(self.list_presets())}" + ) + preset = self._named_presets[preset_key] + + if apply: + self._apply_preset_payload(preset) + return preset + + def apply_preset(self, name: str) -> Self: + preset_name = str(name).strip().lower() + if preset_name == "bf": + self.roi_active = True + self.roi_mode = "circle" + self.roi_center_row = float(self.center_row) + self.roi_center_col = float(self.center_col) + self.roi_radius = float(max(1.0, self.bf_radius)) + return self + if preset_name == "abf": + self.roi_active = True + self.roi_mode = "annular" + self.roi_center_row = float(self.center_row) + self.roi_center_col = float(self.center_col) + self.roi_radius_inner = float(max(0.5, self.bf_radius * 0.5)) + self.roi_radius = float(max(1.0, self.bf_radius)) + return self + if preset_name == "adf": + self.roi_active = True + self.roi_mode = "annular" + self.roi_center_row = float(self.center_row) + self.roi_center_col = float(self.center_col) + self.roi_radius_inner = float(max(1.0, self.bf_radius)) + self.roi_radius = float(max(self.roi_radius_inner + 1.0, self.bf_radius * 2.0)) + return self + if preset_name == "haadf": + self.roi_active = True + self.roi_mode = "annular" + self.roi_center_row = float(self.center_row) + self.roi_center_col = float(self.center_col) + self.roi_radius_inner = float(max(1.0, self.bf_radius * 2.0)) + self.roi_radius = float(max(self.roi_radius_inner + 1.0, self.bf_radius * 4.0)) + return self + + self.load_preset(preset_name, apply=True) + return self + + def _resolve_figure_template(self, template: str) -> tuple[str, list[str], bool]: + key = str(template).strip().lower() + mapping = { + "dp_vi": (["diffraction", "virtual"], False), + "dp_vi_fft": (["diffraction", "virtual", "fft"], False), + "publication_dp_vi": (["diffraction", "virtual"], True), + "publication_dp_vi_fft": (["diffraction", "virtual", "fft"], True), + } + if key not in mapping: + raise ValueError( + f"Unsupported template '{template}'. " + f"Supported: {', '.join(self.list_figure_templates())}" + ) + panels, publication = mapping[key] + return key, panels, publication + + def save_figure( + self, + path: str | pathlib.Path, + template: str = "dp_vi_fft", + position: tuple[int, int] | None = None, + frame_idx: int | None = None, + format: str | None = None, + include_metadata: bool = True, + metadata_path: str | pathlib.Path | None = None, + include_overlays: bool | None = None, + include_scalebar: bool | None = None, + restore_state: bool = True, + dpi: int | None = None, + title: str | None = None, + annotations: dict[str, str] | None = None, + ) -> pathlib.Path: + from PIL import Image, ImageDraw, ImageFont + + export_path = pathlib.Path(path) + template_key, panel_keys, publication_style = self._resolve_figure_template(template) + fmt = self._resolve_export_format(export_path, format) + dpi_value = int(self.export_default_dpi if dpi is None else dpi) + overlays_enabled = ( + bool(self.export_include_overlays) + if include_overlays is None + else bool(include_overlays) + ) + scalebar_enabled = ( + bool(self.export_include_scalebar) + if include_scalebar is None + else bool(include_scalebar) + ) + if dpi_value <= 0: + raise ValueError(f"dpi must be > 0, got {dpi_value}") + + export_path.parent.mkdir(parents=True, exist_ok=True) + font = ImageFont.load_default() + + prev_row, prev_col = self.pos_row, self.pos_col + prev_frame = self.frame_idx + meta_path: pathlib.Path | None = None + + try: + if frame_idx is not None: + self.frame_idx = self._validate_frame_idx(frame_idx) + if position is not None: + row, col = self._validate_position(position) + self.pos_row = row + self.pos_col = col + + panel_images: list[Any] = [] + render_meta: dict[str, Any] = {} + for panel_key in panel_keys: + panel, panel_meta = self._render_panel_image( + panel_key, + include_overlays=overlays_enabled, + include_scalebar=scalebar_enabled, + ) + panel_images.append(panel) + render_meta[panel_key] = panel_meta + + gap = 24 if publication_style else 8 + padding = 24 if publication_style else 10 + label_height = 22 if publication_style else 0 + title_text = title + if title_text is None and publication_style: + if self.n_frames > 1: + title_text = f"4D-STEM Figure ({self.frame_dim_label} {self.frame_idx})" + else: + title_text = "4D-STEM Figure" + title_height = 34 if title_text else 0 + + max_panel_height = max(panel.height for panel in panel_images) + total_width = padding * 2 + sum(panel.width for panel in panel_images) + gap * (len(panel_images) - 1) + total_height = padding * 2 + title_height + label_height + max_panel_height + + figure = Image.new("RGB", (total_width, total_height), color=(255, 255, 255)) + draw = ImageDraw.Draw(figure, mode="RGBA") + + y_title = padding + if title_text: + draw.text((padding, y_title), title_text, fill=(0, 0, 0, 255), font=font) + + y_panels = padding + title_height + if publication_style: + y_panels += label_height + + panel_names = { + "diffraction": "Diffraction", + "virtual": "Virtual", + "fft": "FFT", + } + annotation_map = annotations or {} + + x0 = padding + for idx, panel in enumerate(panel_images): + panel_key = panel_keys[idx] + if publication_style: + draw.text( + (x0, padding + title_height), + panel_names.get(panel_key, panel_key), + fill=(0, 0, 0, 255), + font=font, + ) + + figure.paste(panel, (x0, y_panels)) + + if publication_style: + draw.rectangle( + [(x0, y_panels), (x0 + panel.width - 1, y_panels + panel.height - 1)], + outline=(80, 80, 80, 255), + width=1, + ) + + if panel_key in annotation_map and str(annotation_map[panel_key]).strip(): + text = str(annotation_map[panel_key]).strip() + text_bbox = draw.textbbox((0, 0), text, font=font) + text_w = text_bbox[2] - text_bbox[0] + text_h = text_bbox[3] - text_bbox[1] + tx = x0 + 8 + ty = y_panels + 8 + draw.rectangle( + [(tx - 4, ty - 3), (tx + text_w + 4, ty + text_h + 3)], + fill=(0, 0, 0, 180), + ) + draw.text((tx, ty), text, fill=(255, 255, 255, 255), font=font) + + x0 += panel.width + gap + + if fmt == "pdf": + Image.init() + figure = figure.convert("RGB") + figure.save(export_path, format="PDF", resolution=dpi_value) + else: + figure.save(export_path, format="PNG", dpi=(dpi_value, dpi_value)) + + if include_metadata: + meta_path = ( + pathlib.Path(metadata_path) + if metadata_path is not None + else export_path.with_suffix(".json") + ) + metadata = self._build_image_export_metadata( + export_path=export_path, + view_key="figure", + fmt=fmt, + render_meta=render_meta, + include_overlays=overlays_enabled, + include_scalebar=scalebar_enabled, + export_kind="figure_template", + extra={ + "template": template_key, + "panels": panel_keys, + "publication_style": bool(publication_style), + "title": title_text or "", + "annotations": annotation_map, + "dpi": int(dpi_value), + }, + ) + meta_path.write_text(json.dumps(metadata, indent=2)) + finally: + if restore_state: + self.frame_idx = prev_frame + self.pos_row = prev_row + self.pos_col = prev_col + + self._record_export_event( + { + "export_kind": "figure_template", + "template": template_key, + "format": fmt, + "dpi": int(dpi_value), + "include_overlays": bool(overlays_enabled), + "include_scalebar": bool(scalebar_enabled), + "outputs": [ + self._build_file_record(export_path, metadata_path=meta_path), + ], + } + ) + return export_path + + def _resolve_frame_sequence( + self, + frame_indices: list[int] | None, + frame_range: tuple[int, int] | None, + ) -> list[int]: + if frame_indices is not None and frame_range is not None: + raise ValueError("Use either frame_indices or frame_range, not both.") + + if frame_indices is not None: + if len(frame_indices) == 0: + raise ValueError("frame_indices cannot be empty.") + return [self._validate_frame_idx(idx) for idx in frame_indices] + + if frame_range is not None: + if len(frame_range) != 2: + raise ValueError("frame_range must be a (start, end) tuple.") + start, end = int(frame_range[0]), int(frame_range[1]) + if start > end: + raise ValueError("frame_range start must be <= end.") + return [self._validate_frame_idx(idx) for idx in range(start, end + 1)] + + return [int(i) for i in range(self.n_frames)] + + def _resolve_position_sequence( + self, + mode: str, + path_points: list[tuple[int, int]] | None, + raster_step: int, + raster_bidirectional: bool, + ) -> list[tuple[int, int]]: + if mode == "path": + points = self._path_points if path_points is None else path_points + if not points: + raise ValueError( + "Path mode requires points via set_path(...) or path_points=..." + ) + return [self._validate_position((int(r), int(c))) for r, c in points] + + if mode == "raster": + step = int(raster_step) + if step < 1: + raise ValueError("raster_step must be >= 1") + points: list[tuple[int, int]] = [] + for r in range(0, self.shape_rows, step): + cols = list(range(0, self.shape_cols, step)) + if raster_bidirectional and ((r // step) % 2 == 1): + cols.reverse() + for c in cols: + points.append((int(r), int(c))) + return points + + raise ValueError(f"Unsupported position sequence mode '{mode}'") + + def suggest_adaptive_path( + self, + coarse_step: int = 4, + target_fraction: float = 0.25, + min_spacing: int = 2, + include_coarse: bool = True, + coarse_bidirectional: bool = True, + local_window: int = 5, + dose_lambda: float = 0.25, + weights: dict[str, float] | None = None, + roi_mask: np.ndarray | None = None, + update_widget_path: bool = True, + interval_ms: int | None = None, + loop: bool = False, + autoplay: bool = False, + return_maps: bool = False, + ) -> dict[str, Any]: + """ + Suggest a sparse adaptive scan path using coarse-to-fine utility ranking. + + The planner computes utility from current virtual-image and diffraction + statistics, then selects spatially distributed high-utility points. + + Parameters + ---------- + coarse_step : int, default 4 + Spacing of the initial coarse grid. + target_fraction : float, default 0.25 + Target total sampled fraction of scan positions in (0, 1]. + min_spacing : int, default 2 + Minimum pixel spacing between selected dense points. + include_coarse : bool, default True + If True, include coarse-grid points in the returned path. + coarse_bidirectional : bool, default True + Use snake ordering for coarse-grid traversal. + local_window : int, default 5 + Window size for local-std utility component. + dose_lambda : float, default 0.25 + Penalty weight for re-sampling coarse points. + weights : dict[str, float], optional + Utility weights for keys: ``vi_gradient``, ``vi_local_std``, ``dp_variance``. + roi_mask : np.ndarray, optional + Optional boolean mask of shape ``scan_shape`` restricting dense picks. + update_widget_path : bool, default True + If True, calls ``set_path(...)`` with the suggested path. + interval_ms : int, optional + Path interval when ``update_widget_path=True``. + loop : bool, default False + Path looping behavior when ``update_widget_path=True``. + autoplay : bool, default False + Start playback immediately when ``update_widget_path=True``. + return_maps : bool, default False + If True, include utility component maps in the returned dict. + + Returns + ------- + dict + Planning result with coarse points, dense points, and final path. + """ + step = int(coarse_step) + if step < 1: + raise ValueError(f"coarse_step must be >= 1, got {coarse_step}") + + frac = float(target_fraction) + if frac <= 0 or frac > 1: + raise ValueError(f"target_fraction must be in (0, 1], got {target_fraction}") + + spacing = int(min_spacing) + if spacing < 0: + raise ValueError(f"min_spacing must be >= 0, got {min_spacing}") + + if local_window < 1: + raise ValueError(f"local_window must be >= 1, got {local_window}") + + if not np.isfinite(float(dose_lambda)): + raise ValueError("dose_lambda must be finite") + + default_weights = { + "vi_gradient": 0.4, + "vi_local_std": 0.3, + "dp_variance": 0.3, + } + merged_weights = dict(default_weights) + if weights is not None: + for key, value in weights.items(): + if key not in default_weights: + raise ValueError( + f"Unsupported utility weight '{key}'. " + f"Supported: {', '.join(default_weights.keys())}" + ) + merged_weights[key] = float(value) + + weight_sum = sum(max(0.0, float(v)) for v in merged_weights.values()) + if weight_sum <= 0: + raise ValueError("At least one utility weight must be > 0.") + normalized_weights = { + key: max(0.0, float(value)) / weight_sum + for key, value in merged_weights.items() + } + + n_total = int(self.shape_rows * self.shape_cols) + target_count = int(max(1, round(frac * n_total))) + + coarse_points = self._build_coarse_points(step=step, bidirectional=bool(coarse_bidirectional)) + coarse_count = len(coarse_points) if include_coarse else 0 + if include_coarse and target_count < coarse_count: + raise ValueError( + f"target_fraction={target_fraction} gives {target_count} points, " + f"but coarse grid already has {coarse_count}. " + "Increase target_fraction or coarse_step." + ) + dense_count = target_count - coarse_count if include_coarse else target_count + dense_count = max(0, int(dense_count)) + + vi = self._get_virtual_image_array().astype(np.float32, copy=False) + grad_row, grad_col = np.gradient(vi) + vi_gradient = np.hypot(grad_row, grad_col).astype(np.float32) + + mean_local = self._box_mean_map(vi, local_window) + mean_sq_local = self._box_mean_map(vi * vi, local_window) + variance_local = np.maximum(mean_sq_local - mean_local * mean_local, 0.0) + vi_local_std = np.sqrt(variance_local).astype(np.float32) + + dp_variance = self._dp_variance_map() + + grad_score = self._normalize_score_map(vi_gradient) + local_std_score = self._normalize_score_map(vi_local_std) + dp_var_score = self._normalize_score_map(dp_variance) + + utility = ( + normalized_weights["vi_gradient"] * grad_score + + normalized_weights["vi_local_std"] * local_std_score + + normalized_weights["dp_variance"] * dp_var_score + ).astype(np.float32) + + dose_penalty = np.zeros_like(utility, dtype=np.float32) + for row, col in coarse_points: + dose_penalty[int(row), int(col)] = 1.0 + utility = utility - float(dose_lambda) * dose_penalty + + allowed_mask = np.ones((self.shape_rows, self.shape_cols), dtype=bool) + if roi_mask is not None: + mask = np.asarray(roi_mask) + if mask.shape != (self.shape_rows, self.shape_cols): + raise ValueError( + f"roi_mask shape {mask.shape} does not match scan_shape " + f"({self.shape_rows}, {self.shape_cols})" + ) + allowed_mask &= mask.astype(bool) + + excluded_mask = np.zeros_like(allowed_mask, dtype=bool) + for row, col in coarse_points: + excluded_mask[int(row), int(col)] = True + + dense_points = self._select_spaced_topk( + scores=utility, + k=dense_count, + min_spacing=spacing, + allowed_mask=allowed_mask, + excluded_mask=excluded_mask, + ) + + start_point = coarse_points[-1] if include_coarse and coarse_points else None + dense_path = self._nearest_neighbor_order(dense_points, start=start_point) + path_points = list(coarse_points) + dense_path if include_coarse else dense_path + + if update_widget_path and path_points: + interval_value = int(self.path_interval_ms if interval_ms is None else interval_ms) + if interval_value < 1: + raise ValueError(f"interval_ms must be >= 1, got {interval_value}") + self.set_path( + points=path_points, + interval_ms=interval_value, + loop=bool(loop), + autoplay=bool(autoplay), + ) + + result: dict[str, Any] = { + "target_fraction": float(frac), + "target_count": int(target_count), + "coarse_step": int(step), + "coarse_count": int(len(coarse_points)), + "dense_count": int(len(dense_points)), + "path_count": int(len(path_points)), + "weights": normalized_weights, + "dose_lambda": float(dose_lambda), + "coarse_points": coarse_points, + "dense_points": dense_points, + "path_points": path_points, + "selected_fraction": float(len(path_points) / max(1, n_total)), + } + if return_maps: + result["utility_map"] = utility + result["utility_components"] = { + "vi_gradient": grad_score, + "vi_local_std": local_std_score, + "dp_variance": dp_var_score, + "dose_penalty": dose_penalty, + } + + self._record_export_event( + { + "export_kind": "adaptive_path_suggestion", + "target_fraction": float(frac), + "target_count": int(target_count), + "coarse_step": int(step), + "coarse_count": int(len(coarse_points)), + "dense_count": int(len(dense_points)), + "path_count": int(len(path_points)), + "selected_fraction": float(len(path_points) / max(1, n_total)), + "weights": normalized_weights, + "dose_lambda": float(dose_lambda), + } + ) + return result + + def save_sequence( + self, + output_dir: str | pathlib.Path, + mode: str = "path", + view: str | None = None, + format: str | None = None, + include_metadata: bool = True, + include_overlays: bool | None = None, + include_scalebar: bool | None = None, + frame_idx: int | None = None, + position: tuple[int, int] | None = None, + path_points: list[tuple[int, int]] | None = None, + raster_step: int = 1, + raster_bidirectional: bool = False, + frame_indices: list[int] | None = None, + frame_range: tuple[int, int] | None = None, + filename_prefix: str | None = None, + manifest_name: str = "save_sequence_manifest.json", + restore_state: bool = True, + dpi: int | None = None, + ) -> pathlib.Path: + output_root = pathlib.Path(output_dir) + output_root.mkdir(parents=True, exist_ok=True) + mode_key = str(mode).strip().lower() + if mode_key not in {"path", "raster", "frames"}: + raise ValueError("mode must be one of: path, raster, frames") + + view_key = self._validate_export_view(view) + fmt = self._resolve_export_format(pathlib.Path(f"sequence.{self.export_default_format}"), format or self.export_default_format) + dpi_value = int(self.export_default_dpi if dpi is None else dpi) + overlays_enabled = ( + bool(self.export_include_overlays) + if include_overlays is None + else bool(include_overlays) + ) + scalebar_enabled = ( + bool(self.export_include_scalebar) + if include_scalebar is None + else bool(include_scalebar) + ) + if dpi_value <= 0: + raise ValueError(f"dpi must be > 0, got {dpi_value}") + + export_rows: list[dict[str, Any]] = [] + prefix = ( + str(filename_prefix).strip() + if filename_prefix is not None and str(filename_prefix).strip() + else f"{mode_key}_{view_key}" + ) + + prev_row, prev_col = self.pos_row, self.pos_col + prev_frame = self.frame_idx + frame_for_paths = self._validate_frame_idx(frame_idx) if frame_idx is not None else int(self.frame_idx) + + if mode_key == "frames": + row, col = self._validate_position(position) + frames = self._resolve_frame_sequence(frame_indices, frame_range) + jobs = [ + {"row": int(row), "col": int(col), "frame_idx": int(fi)} + for fi in frames + ] + else: + positions = self._resolve_position_sequence( + mode=mode_key, + path_points=path_points, + raster_step=raster_step, + raster_bidirectional=raster_bidirectional, + ) + jobs = [ + {"row": int(r), "col": int(c), "frame_idx": int(frame_for_paths)} + for r, c in positions + ] + + try: + for idx, job in enumerate(jobs): + row = int(job["row"]) + col = int(job["col"]) + fr = int(job["frame_idx"]) + basename = ( + f"{prefix}_{idx:04d}_f{fr:04d}_r{row:04d}_c{col:04d}.{fmt}" + ) + out_path = output_root / basename + out_meta = out_path.with_suffix(".json") if include_metadata else None + + self.save_image( + out_path, + view=view_key, + position=(row, col), + frame_idx=fr, + format=fmt, + include_metadata=include_metadata, + metadata_path=out_meta, + include_overlays=overlays_enabled, + include_scalebar=scalebar_enabled, + restore_state=False, + dpi=dpi_value, + ) + + record = { + "index": int(idx), + "row": row, + "col": col, + "frame_idx": fr, + } + record.update(self._build_file_record(out_path, metadata_path=out_meta, index=idx)) + export_rows.append(record) + finally: + if restore_state: + self.frame_idx = prev_frame + self.pos_row = prev_row + self.pos_col = prev_col + + manifest_path = output_root / str(manifest_name) + manifest_payload = { + **build_json_header("Show4DSTEM"), + "format": "json", + "export_kind": "sequence_batch", + "mode": mode_key, + "view": view_key, + "image_format": fmt, + "output_dir": str(output_root), + "filename_prefix": prefix, + "n_exports": int(len(export_rows)), + "include_overlays": bool(overlays_enabled), + "include_scalebar": bool(scalebar_enabled), + "dpi": int(dpi_value), + "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, + "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, + "exports": export_rows, + } + manifest_path.write_text(json.dumps(manifest_payload, indent=2)) + + manifest_record = self._build_file_record(manifest_path) + self._record_export_event( + { + "export_kind": "sequence_batch", + "mode": mode_key, + "view": view_key, + "format": fmt, + "n_exports": int(len(export_rows)), + "include_overlays": bool(overlays_enabled), + "include_scalebar": bool(scalebar_enabled), + "dpi": int(dpi_value), + "outputs": [manifest_record], + } + ) + return manifest_path + + def save_reproducibility_report( + self, + path: str | pathlib.Path, + ) -> pathlib.Path: + report_path = pathlib.Path(path) + report_path.parent.mkdir(parents=True, exist_ok=True) + payload = { + **build_json_header("Show4DSTEM"), + "format": "json", + "export_kind": "reproducibility_report", + "session_id": self._export_session_id, + "session_started_utc": self._export_session_started_utc, + "report_generated_utc": datetime.now(timezone.utc).isoformat(), + "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, + "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, + "n_exports": int(len(self._export_log)), + "exports": self._export_log, + } + report_path.write_text(json.dumps(payload, indent=2)) + return report_path + + def _normalize_frame(self, frame: np.ndarray) -> np.ndarray: + mode = self.dp_scale_mode + scaled = self._apply_scale_mode(frame, mode, self.dp_power_exp) + if self.dp_vmin is not None and self.dp_vmax is not None: + fmin = float(self._apply_scale_mode( + np.array([max(self.dp_vmin, 0)], dtype=np.float32), mode, self.dp_power_exp + )[0]) + fmax = float(self._apply_scale_mode( + np.array([max(self.dp_vmax, 0)], dtype=np.float32), mode, self.dp_power_exp + )[0]) + else: + fmin = float(scaled.min()) + fmax = float(scaled.max()) + fmin, fmax = self._slider_range(fmin, fmax, self.dp_vmin_pct, self.dp_vmax_pct) + if fmax > fmin: + return np.clip((scaled - fmin) / (fmax - fmin) * 255, 0, 255).astype(np.uint8) + return np.zeros(frame.shape, dtype=np.uint8) + + def _on_gif_export(self, change=None): + if not self._gif_export_requested: + return + self._gif_export_requested = False + self._generate_gif() + + def _generate_gif(self): + import io + + from matplotlib import colormaps + from PIL import Image + + if not self._path_points: + with self.hold_sync(): + self._gif_data = b"" + self._gif_metadata_json = "" + return + + cmap_fn = colormaps.get_cmap(self.dp_colormap) + duration_ms = max(10, self.path_interval_ms) + + pil_frames = [] + for row, col in self._path_points: + row = max(0, min(self.shape_rows - 1, row)) + col = max(0, min(self.shape_cols - 1, col)) + frame = self._get_frame(row, col).astype(np.float32) + normalized = self._normalize_frame(frame) + rgba = cmap_fn(normalized / 255.0) + rgb = (rgba[:, :, :3] * 255).astype(np.uint8) + pil_frames.append(Image.fromarray(rgb)) + + if not pil_frames: + return + + buf = io.BytesIO() + pil_frames[0].save( + buf, + format="GIF", + save_all=True, + append_images=pil_frames[1:], + duration=duration_ms, + loop=0, + ) + metadata = { + **build_json_header("Show4DSTEM"), + "view": "diffraction", + "format": "gif", + "export_kind": "path_animation", + "n_frames": int(len(pil_frames)), + "duration_ms": int(duration_ms), + "path_loop": bool(self.path_loop), + "path_points": [{"row": int(row), "col": int(col)} for row, col in self._path_points], + "frame_idx": int(self.frame_idx), + "n_frames_total": int(self.n_frames), + "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, + "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, + "calibration": self._calibration_metadata(), + "display": { + "diffraction": { + "colormap": self.dp_colormap, + "scale_mode": self.dp_scale_mode, + "vmin_pct": float(self.dp_vmin_pct), + "vmax_pct": float(self.dp_vmax_pct), + } + }, + } + with self.hold_sync(): + self._gif_metadata_json = json.dumps(metadata, indent=2) + self._gif_data = buf.getvalue() + + def _update_frame(self, change=None): + """Send raw float32 frame to frontend (JS handles scale/colormap).""" + if self._data is None: + return + # Get frame as tensor (stays on device) + data = self._frame_data + if data.ndim == 3: + idx = self.pos_row * self.shape_cols + self.pos_col + frame = data[idx] + else: + frame = data[self.pos_row, self.pos_col] + + # Compute stats from frame (optionally mask DC component) + if self.mask_dc and self.det_rows > 3 and self.det_cols > 3: + # Mask center 3x3 region for stats using detected center (not geometric center) + cr = int(round(self.center_row)) + cc = int(round(self.center_col)) + cr = max(1, min(self.det_rows - 2, cr)) + cc = max(1, min(self.det_cols - 2, cc)) + mask = torch.ones_like(frame, dtype=torch.bool) + mask[cr-1:cr+2, cc-1:cc+2] = False + masked_vals = frame[mask] + self.dp_stats = [ + float(masked_vals.mean()), + float(masked_vals.min()), + float(masked_vals.max()), + float(masked_vals.std()), + ] + else: + self.dp_stats = [ + float(frame.mean()), + float(frame.min()), + float(frame.max()), + float(frame.std()), + ] + + # Convert to numpy only for sending bytes to frontend + self.frame_bytes = frame.cpu().numpy().tobytes() + + def _on_roi_change(self, change=None): + """Recompute virtual image when individual ROI params change. + + High-frequency drag updates use the compound roi_center trait instead. + """ + if not self.roi_active: + return + self._compute_virtual_image_from_roi() + + def _on_roi_center_change(self, change=None): + """Handle batched roi_center updates from JS (single observer for row+col). + + This is the fast path for drag operations. JS sends [row, col] as a single + compound trait, so only one observer fires per mouse move. + """ + if not self.roi_active: + return + if change and "new" in change: + row, col = change["new"] + # Sync to individual traits (without triggering _on_roi_change observers) + self.unobserve(self._on_roi_change, names=["roi_center_col", "roi_center_row"]) + self.roi_center_row = row + self.roi_center_col = col + self.observe(self._on_roi_change, names=["roi_center_col", "roi_center_row"]) + self._compute_virtual_image_from_roi() + + def _on_vi_roi_change(self, change=None): + """Compute summed DP when VI ROI changes.""" + if self.vi_roi_mode == "off": + self.summed_dp_bytes = b"" + self.summed_dp_count = 0 + return + self._compute_summed_dp_from_vi_roi() + + def _compute_summed_dp_from_vi_roi(self): + """Sum diffraction patterns from positions inside VI ROI (PyTorch).""" + if self._data is None: + return + # Create mask in scan space using cached coordinates + if self.vi_roi_mode == "circle": + mask = (self._scan_row_coords - self.vi_roi_center_row) ** 2 + (self._scan_col_coords - self.vi_roi_center_col) ** 2 <= self.vi_roi_radius ** 2 + elif self.vi_roi_mode == "square": + half_size = self.vi_roi_radius + mask = (torch.abs(self._scan_row_coords - self.vi_roi_center_row) <= half_size) & (torch.abs(self._scan_col_coords - self.vi_roi_center_col) <= half_size) + elif self.vi_roi_mode == "rect": + half_w = self.vi_roi_width / 2 + half_h = self.vi_roi_height / 2 + mask = (torch.abs(self._scan_row_coords - self.vi_roi_center_row) <= half_h) & (torch.abs(self._scan_col_coords - self.vi_roi_center_col) <= half_w) + else: + return + + # Count positions in mask + n_positions = int(mask.sum()) + if n_positions == 0: + self.summed_dp_bytes = b"" + self.summed_dp_count = 0 + return + + self.summed_dp_count = n_positions + + # Compute average DP using masked sum (vectorized) + data = self._frame_data + if data.ndim == 4: + # (scan_rows, scan_cols, det_rows, det_cols) - sum over masked scan positions + avg_dp = data[mask].mean(dim=0) + else: + # Flattened: (N, det_rows, det_cols) - need to convert mask indices + flat_indices = torch.nonzero(mask.flatten(), as_tuple=True)[0] + avg_dp = data[flat_indices].mean(dim=0) + + # Send raw float32 (consistent with other data paths — JS handles normalization) + self.summed_dp_bytes = avg_dp.cpu().numpy().tobytes() + + def _create_circular_mask(self, cx: float, cy: float, radius: float): + """Create circular mask (boolean tensor on device).""" + mask = (self._det_col_coords - cx) ** 2 + (self._det_row_coords - cy) ** 2 <= radius ** 2 + return mask + + def _create_square_mask(self, cx: float, cy: float, half_size: float): + """Create square mask (boolean tensor on device).""" + mask = (torch.abs(self._det_col_coords - cx) <= half_size) & (torch.abs(self._det_row_coords - cy) <= half_size) + return mask + + def _create_annular_mask( + self, cx: float, cy: float, inner: float, outer: float + ): + """Create annular (donut) mask (boolean tensor on device).""" + dist_sq = (self._det_col_coords - cx) ** 2 + (self._det_row_coords - cy) ** 2 + mask = (dist_sq >= inner ** 2) & (dist_sq <= outer ** 2) + return mask + + def _create_rect_mask(self, cx: float, cy: float, half_width: float, half_height: float): + """Create rectangular mask (boolean tensor on device).""" + mask = (torch.abs(self._det_col_coords - cx) <= half_width) & (torch.abs(self._det_row_coords - cy) <= half_height) + return mask + + def _precompute_common_virtual_images(self): + """Pre-compute BF/ABF/ADF virtual images for instant preset switching.""" + cx, cy, bf = self.center_col, self.center_row, self.bf_radius + # Cache (bytes, stats, min, max) for each preset + bf_arr = self._fast_masked_sum(self._create_circular_mask(cx, cy, bf)) + abf_arr = self._fast_masked_sum(self._create_annular_mask(cx, cy, bf * 0.5, bf)) + adf_arr = self._fast_masked_sum(self._create_annular_mask(cx, cy, bf, bf * 4.0)) + + self._cached_bf_virtual = ( + self._to_float32_bytes(bf_arr, update_vi_stats=False), + [float(bf_arr.mean()), float(bf_arr.min()), float(bf_arr.max()), float(bf_arr.std())], + float(bf_arr.min()), float(bf_arr.max()) + ) + self._cached_abf_virtual = ( + self._to_float32_bytes(abf_arr, update_vi_stats=False), + [float(abf_arr.mean()), float(abf_arr.min()), float(abf_arr.max()), float(abf_arr.std())], + float(abf_arr.min()), float(abf_arr.max()) + ) + self._cached_adf_virtual = ( + self._to_float32_bytes(adf_arr, update_vi_stats=False), + [float(adf_arr.mean()), float(adf_arr.min()), float(adf_arr.max()), float(adf_arr.std())], + float(adf_arr.min()), float(adf_arr.max()) + ) + + def _get_cached_preset(self) -> tuple[bytes, list[float], float, float] | None: + """Check if current ROI matches a cached preset and return (bytes, stats, min, max) tuple.""" + # Must be centered on detector center + if abs(self.roi_center_col - self.center_col) >= 1 or abs(self.roi_center_row - self.center_row) >= 1: + return None + + bf = self.bf_radius + + # BF: circle at bf_radius + if (self.roi_mode == "circle" and abs(self.roi_radius - bf) < 1): + return self._cached_bf_virtual + + # ABF: annular at 0.5*bf to bf + if (self.roi_mode == "annular" and + abs(self.roi_radius_inner - bf * 0.5) < 1 and + abs(self.roi_radius - bf) < 1): + return self._cached_abf_virtual + + # ADF: annular at bf to 4*bf (combines LAADF + HAADF) + if (self.roi_mode == "annular" and + abs(self.roi_radius_inner - bf) < 1 and + abs(self.roi_radius - bf * 4.0) < 1): + return self._cached_adf_virtual + + return None + + def _virtual_image_for_frame(self, frame_idx: int) -> np.ndarray: + """Compute virtual image array for a specific frame without mutating traits.""" + data = self._data[frame_idx] if self.n_frames > 1 else self._data + cx, cy = self.roi_center_col, self.roi_center_row + if self.roi_mode == "circle" and self.roi_radius > 0: + mask = self._create_circular_mask(cx, cy, self.roi_radius) + elif self.roi_mode == "square" and self.roi_radius > 0: + mask = self._create_square_mask(cx, cy, self.roi_radius) + elif self.roi_mode == "annular" and self.roi_radius > 0: + mask = self._create_annular_mask(cx, cy, self.roi_radius_inner, self.roi_radius) + elif self.roi_mode == "rect" and self.roi_width > 0 and self.roi_height > 0: + mask = self._create_rect_mask(cx, cy, self.roi_width / 2, self.roi_height / 2) + else: + row = int(max(0, min(round(cy), self._det_shape[0] - 1))) + col = int(max(0, min(round(cx), self._det_shape[1] - 1))) + if data.ndim == 4: + vi = data[:, :, row, col] + else: + vi = data[:, row, col].reshape(self._scan_shape) + return vi.cpu().numpy().astype(np.float32, copy=False) + mask_float = mask.float() + n_det = self._det_shape[0] * self._det_shape[1] + n_nonzero = int(mask.sum()) + coverage = n_nonzero / n_det + if coverage < SPARSE_MASK_THRESHOLD: + indices = torch.nonzero(mask_float.flatten(), as_tuple=True)[0] + n_scan = self._scan_shape[0] * self._scan_shape[1] + data_flat = data.reshape(n_scan, n_det) + result = data_flat[:, indices].sum(dim=1).reshape(self._scan_shape) + else: + if data.ndim == 3: + data_4d = data.reshape(self._scan_shape[0], self._scan_shape[1], *self._det_shape) + else: + data_4d = data + result = torch.tensordot(data_4d, mask_float, dims=([2, 3], [0, 1])) + return result.cpu().numpy().astype(np.float32, copy=False) + + def _fast_masked_sum(self, mask: torch.Tensor) -> torch.Tensor: + """Compute masked sum using PyTorch. + + Uses sparse indexing for small masks (<20% coverage) which is faster + because it only processes non-zero pixels: + - r=10 (1%): ~0.8ms (sparse) vs ~13ms (full) + - r=30 (8%): ~4ms (sparse) vs ~13ms (full) + + For large masks (≥20%), uses full tensordot which has constant ~13ms. + """ + data = self._frame_data + mask_float = mask.float() + n_det = self._det_shape[0] * self._det_shape[1] + n_nonzero = int(mask.sum()) + coverage = n_nonzero / n_det + + if coverage < SPARSE_MASK_THRESHOLD: + # Sparse: faster for small masks + indices = torch.nonzero(mask_float.flatten(), as_tuple=True)[0] + n_scan = self._scan_shape[0] * self._scan_shape[1] + data_flat = data.reshape(n_scan, n_det) + result = data_flat[:, indices].sum(dim=1).reshape(self._scan_shape) + else: + # Tensordot: faster for large masks + # Reshape to 4D if needed (3D flattened data) + if data.ndim == 3: + data_4d = data.reshape(self._scan_shape[0], self._scan_shape[1], *self._det_shape) + else: + data_4d = data + result = torch.tensordot(data_4d, mask_float, dims=([2, 3], [0, 1])) + + return result + + def _to_float32_bytes(self, arr: torch.Tensor, update_vi_stats: bool = True) -> bytes: + """Convert tensor to float32 bytes.""" + # Compute min/max (fast on GPU) + vmin = float(arr.min()) + vmax = float(arr.max()) + + # Only update traits when requested (avoids side effects during precomputation) + if update_vi_stats: + self.vi_data_min = vmin + self.vi_data_max = vmax + self.vi_stats = [float(arr.mean()), vmin, vmax, float(arr.std())] + + return arr.cpu().numpy().tobytes() + + def _compute_virtual_image_from_roi(self): + """Compute virtual image based on ROI mode.""" + if self._data is None: + return + cached = self._get_cached_preset() + if cached is not None: + # Cached preset returns (bytes, stats, min, max) tuple + vi_bytes, vi_stats, vi_min, vi_max = cached + self.virtual_image_bytes = vi_bytes + self.vi_stats = vi_stats + self.vi_data_min = vi_min + self.vi_data_max = vi_max + return + + cx, cy = self.roi_center_col, self.roi_center_row + + if self.roi_mode == "circle" and self.roi_radius > 0: + mask = self._create_circular_mask(cx, cy, self.roi_radius) + elif self.roi_mode == "square" and self.roi_radius > 0: + mask = self._create_square_mask(cx, cy, self.roi_radius) + elif self.roi_mode == "annular" and self.roi_radius > 0: + mask = self._create_annular_mask(cx, cy, self.roi_radius_inner, self.roi_radius) + elif self.roi_mode == "rect" and self.roi_width > 0 and self.roi_height > 0: + mask = self._create_rect_mask(cx, cy, self.roi_width / 2, self.roi_height / 2) + else: + # Point mode: single-pixel indexing + row = int(max(0, min(round(cy), self._det_shape[0] - 1))) + col = int(max(0, min(round(cx), self._det_shape[1] - 1))) + data = self._frame_data + if data.ndim == 4: + virtual_image = data[:, :, row, col] + else: + virtual_image = data[:, row, col].reshape(self._scan_shape) + self.virtual_image_bytes = self._to_float32_bytes(virtual_image) + return + + self.virtual_image_bytes = self._to_float32_bytes(self._fast_masked_sum(mask)) + + +bind_tool_runtime_api(Show4DSTEM, "Show4DSTEM") diff --git a/widget/src/quantem/widget/tool_parity.json b/widget/src/quantem/widget/tool_parity.json new file mode 100644 index 00000000..4271533a --- /dev/null +++ b/widget/src/quantem/widget/tool_parity.json @@ -0,0 +1,93 @@ +{ + "widgets": { + "Show2D": { + "tool_groups": ["display", "histogram", "stats", "navigation", "view", "export", "roi", "profile", "all"], + "aliases": {} + }, + "Show3D": { + "tool_groups": ["display", "histogram", "stats", "playback", "view", "export", "roi", "profile", "all"], + "aliases": { + "navigation": "playback" + } + }, + "Show3DVolume": { + "tool_groups": ["display", "histogram", "playback", "fft", "navigation", "stats", "export", "view", "volume", "all"], + "aliases": {} + }, + "Show4D": { + "tool_groups": ["display", "roi", "histogram", "profile", "navigation", "playback", "stats", "export", "view", "fft", "all"], + "aliases": {} + }, + "Show4DSTEM": { + "tool_groups": ["display", "histogram", "stats", "navigation", "playback", "view", "export", "roi", "profile", "fft", "virtual", "frame", "all"], + "aliases": {} + }, + "ShowComplex2D": { + "tool_groups": ["display", "histogram", "fft", "roi", "stats", "export", "view", "all"], + "aliases": {} + }, + "Mark2D": { + "tool_groups": ["points", "roi", "profile", "display", "marker_style", "snap", "navigation", "view", "export", "all"], + "aliases": {} + }, + "Edit2D": { + "tool_groups": ["mode", "edit", "display", "histogram", "stats", "navigation", "export", "view", "all"], + "aliases": {} + }, + "Align2D": { + "tool_groups": ["alignment", "overlay", "display", "histogram", "stats", "export", "view", "all"], + "aliases": {} + }, + "Align2DBulk": { + "tool_groups": ["display", "histogram", "navigation", "stats", "view", "export", "all"], + "aliases": {} + }, + "Bin4D": { + "tool_groups": ["display", "binning", "mask", "preview", "stats", "export", "all"], + "aliases": {} + }, + "Browse": { + "tool_groups": ["navigation", "filter", "preview", "all"], + "aliases": {} + }, + "Bin2D": { + "tool_groups": ["display", "binning", "histogram", "stats", "navigation", "export", "all"], + "aliases": {} + }, + "Show1D": { + "tool_groups": ["display", "peaks", "stats", "export", "all"], + "aliases": {} + }, + "MetricExplorer": { + "tool_groups": ["display", "export", "all"], + "aliases": {} + }, + "ShowDiffraction": { + "tool_groups": ["display", "histogram", "stats", "navigation", "view", "export", "spots", "all"], + "aliases": {} + } + }, + "viewer_widgets": ["Show1D", "Show2D", "Show3D", "Show3DVolume", "Show4D", "Show4DSTEM", "ShowComplex2D"], + "control_presets": { + "all": { + "label": "All", + "show_groups": ["*"] + }, + "compact": { + "label": "Compact", + "show_groups": ["mode", "edit", "display", "navigation", "playback", "view", "export", "fft"] + }, + "mask_focus": { + "label": "Mask Focus", + "show_groups": ["edit", "display", "roi", "histogram", "stats", "navigation", "playback", "view", "export", "fft", "virtual", "frame"] + }, + "crop_focus": { + "label": "Crop Focus", + "show_groups": ["mode", "edit", "display", "histogram", "stats", "navigation", "view", "export"] + }, + "spectroscopy": { + "label": "Spectroscopy", + "show_groups": ["display", "peaks", "stats"] + } + } +} diff --git a/widget/src/quantem/widget/tool_parity.py b/widget/src/quantem/widget/tool_parity.py new file mode 100644 index 00000000..d5d4f84e --- /dev/null +++ b/widget/src/quantem/widget/tool_parity.py @@ -0,0 +1,184 @@ +"""Shared tool visibility/locking registry and helpers.""" + +from __future__ import annotations + +import json +import pathlib +from functools import lru_cache +from typing import Any + +_REGISTRY_PATH = pathlib.Path(__file__).with_name("tool_parity.json") + + +@lru_cache(maxsize=1) +def _load_registry() -> dict[str, Any]: + return json.loads(_REGISTRY_PATH.read_text()) + + +def get_widget_tool_groups(widget_name: str) -> tuple[str, ...]: + registry = _load_registry() + widgets = registry.get("widgets", {}) + if widget_name not in widgets: + supported = ", ".join(sorted(widgets)) + raise ValueError(f"Unknown widget {widget_name!r}. Supported widgets: {supported}.") + return tuple(str(v).strip().lower() for v in widgets[widget_name].get("tool_groups", [])) + + +def get_widget_tool_aliases(widget_name: str) -> dict[str, str]: + registry = _load_registry() + widgets = registry.get("widgets", {}) + if widget_name not in widgets: + supported = ", ".join(sorted(widgets)) + raise ValueError(f"Unknown widget {widget_name!r}. Supported widgets: {supported}.") + aliases = widgets[widget_name].get("aliases", {}) + return {str(k).strip().lower(): str(v).strip().lower() for k, v in aliases.items()} + + +def normalize_tool_groups(widget_name: str, tool_groups) -> list[str]: + if tool_groups is None: + return [] + if isinstance(tool_groups, str): + values = [tool_groups] + else: + values = list(tool_groups) + + order = get_widget_tool_groups(widget_name) + aliases = get_widget_tool_aliases(widget_name) + supported = set(order) + normalized: list[str] = [] + seen: set[str] = set() + + for raw in values: + key = str(raw).strip().lower() + if not key: + continue + key = aliases.get(key, key) + if key not in supported: + supported_values = ", ".join(f'"{k}"' for k in order) + raise ValueError( + f"Unknown tool group {raw!r}. Supported values: {supported_values}." + ) + if key == "all": + return ["all"] + if key not in seen: + seen.add(key) + normalized.append(key) + return normalized + + +def build_tool_groups( + widget_name: str, + *, + tool_groups=None, + all_flag: bool = False, + flag_map: dict[str, bool] | None = None, +) -> list[str]: + if all_flag: + return ["all"] + values: list[str] = [] + if tool_groups is not None: + if isinstance(tool_groups, str): + values.append(tool_groups) + else: + values.extend(tool_groups) + for key, enabled in (flag_map or {}).items(): + if enabled: + values.append(key) + return normalize_tool_groups(widget_name, values) + + +def resolve_control_preset_hidden_tools(widget_name: str, preset_id: str) -> list[str]: + preset_key = str(preset_id).strip().lower() + presets = _load_registry().get("control_presets", {}) + if preset_key not in presets: + supported = ", ".join(sorted(presets)) + raise ValueError(f"Unknown control preset {preset_id!r}. Supported presets: {supported}.") + + show_groups = [str(v).strip().lower() for v in presets[preset_key].get("show_groups", [])] + supported_groups = [g for g in get_widget_tool_groups(widget_name) if g != "all"] + if "*" in show_groups: + return [] + show_set = set(show_groups) + hidden = [group for group in supported_groups if group not in show_set] + return normalize_tool_groups(widget_name, hidden) + + +def _flatten_groups(groups: tuple[Any, ...]) -> list[Any]: + if len(groups) == 1 and isinstance(groups[0], (list, tuple, set)): + return list(groups[0]) + return list(groups) + + +def _expanded_without_all(widget_name: str, values) -> list[str]: + normalized = normalize_tool_groups(widget_name, values) + if "all" not in normalized: + return normalized + return [group for group in get_widget_tool_groups(widget_name) if group != "all"] + + +def _ordered_groups(widget_name: str, values: set[str]) -> list[str]: + return [group for group in get_widget_tool_groups(widget_name) if group != "all" and group in values] + + +def bind_tool_runtime_api(cls, widget_name: str) -> None: + """Attach runtime lock/hide helpers to a widget class.""" + + def set_disabled_tools(self, tool_groups) -> Any: + self.disabled_tools = normalize_tool_groups(widget_name, tool_groups) + return self + + def set_hidden_tools(self, tool_groups) -> Any: + self.hidden_tools = normalize_tool_groups(widget_name, tool_groups) + return self + + def lock_tool(self, *tool_groups) -> Any: + new_groups = _flatten_groups(tool_groups) + if not new_groups: + return self + current = _expanded_without_all(widget_name, self.disabled_tools) + requested = _expanded_without_all(widget_name, new_groups) + merged = set(current).union(requested) + self.disabled_tools = _ordered_groups(widget_name, merged) + return self + + def unlock_tool(self, *tool_groups) -> Any: + remove_groups = _flatten_groups(tool_groups) + if not remove_groups: + return self + current = set(_expanded_without_all(widget_name, self.disabled_tools)) + requested = set(_expanded_without_all(widget_name, remove_groups)) + current.difference_update(requested) + self.disabled_tools = _ordered_groups(widget_name, current) + return self + + def hide_tool(self, *tool_groups) -> Any: + new_groups = _flatten_groups(tool_groups) + if not new_groups: + return self + current = _expanded_without_all(widget_name, self.hidden_tools) + requested = _expanded_without_all(widget_name, new_groups) + merged = set(current).union(requested) + self.hidden_tools = _ordered_groups(widget_name, merged) + return self + + def show_tool(self, *tool_groups) -> Any: + remove_groups = _flatten_groups(tool_groups) + if not remove_groups: + return self + current = set(_expanded_without_all(widget_name, self.hidden_tools)) + requested = set(_expanded_without_all(widget_name, remove_groups)) + current.difference_update(requested) + self.hidden_tools = _ordered_groups(widget_name, current) + return self + + def apply_control_preset(self, preset: str) -> Any: + self.hidden_tools = resolve_control_preset_hidden_tools(widget_name, preset) + return self + + cls.set_disabled_tools = set_disabled_tools # type: ignore[attr-defined] + cls.set_hidden_tools = set_hidden_tools # type: ignore[attr-defined] + cls.lock_tool = lock_tool # type: ignore[attr-defined] + cls.unlock_tool = unlock_tool # type: ignore[attr-defined] + cls.hide_tool = hide_tool # type: ignore[attr-defined] + cls.show_tool = show_tool # type: ignore[attr-defined] + cls.apply_control_preset = apply_control_preset # type: ignore[attr-defined] diff --git a/widget/tsconfig.json b/widget/tsconfig.json new file mode 100644 index 00000000..8b4afe79 --- /dev/null +++ b/widget/tsconfig.json @@ -0,0 +1,25 @@ +{ + "include": [ + "js" + ], + "compilerOptions": { + "target": "ES2020", + "module": "ESNext", + "lib": [ + "ES2020", + "DOM", + "DOM.Iterable" + ], + "skipLibCheck": true, + "moduleResolution": "bundler", + "allowImportingTsExtensions": true, + "resolveJsonModule": true, + "isolatedModules": true, + "noEmit": true, + "jsx": "react", + "strict": true, + "noUnusedLocals": true, + "noUnusedParameters": true, + "noFallthroughCasesInSwitch": true + } +} \ No newline at end of file diff --git a/widget/vite.config.js b/widget/vite.config.js index 8f303083..291b84aa 100644 --- a/widget/vite.config.js +++ b/widget/vite.config.js @@ -9,14 +9,17 @@ export default defineConfig({ }, build: { outDir: "src/quantem/widget/static", - lib: { - entry: "js/index.jsx", - formats: ["es"], - fileName: "index", - }, + emptyOutDir: true, rollupOptions: { + input: { + show2d: "js/show2d/index.tsx", + show4dstem: "js/show4dstem/index.tsx", + }, output: { - inlineDynamicImports: true, + entryFileNames: "[name].js", + assetFileNames: "[name][extname]", + format: "es", + inlineDynamicImports: false, }, }, }, From 9c3d93013973f9472b336f5def913142046cad6a Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sat, 2 May 2026 14:29:29 -0700 Subject: [PATCH 035/140] refactor: modernize type hints in widget package (PEP 604/585) --- widget/src/quantem/widget/show2d.py | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/widget/src/quantem/widget/show2d.py b/widget/src/quantem/widget/show2d.py index 08031ac7..7c7ef16a 100644 --- a/widget/src/quantem/widget/show2d.py +++ b/widget/src/quantem/widget/show2d.py @@ -13,7 +13,7 @@ import math import warnings from enum import StrEnum -from typing import Optional, Union, List, Self +from typing import Self import anywidget import matplotlib @@ -253,7 +253,7 @@ class Show2D(anywidget.AnyWidget): image_rotations = traitlets.List(traitlets.Int(), []).tag(sync=True) @classmethod - def _normalize_tool_groups(cls, tool_groups) -> List[str]: + def _normalize_tool_groups(cls, tool_groups) -> list[str]: return normalize_tool_groups("Show2D", tool_groups) @classmethod @@ -269,7 +269,7 @@ def _build_disabled_tools( disable_roi: bool = False, disable_profile: bool = False, disable_all: bool = False, - ) -> List[str]: + ) -> list[str]: return build_tool_groups( "Show2D", tool_groups=disabled_tools, @@ -299,7 +299,7 @@ def _build_hidden_tools( hide_roi: bool = False, hide_profile: bool = False, hide_all: bool = False, - ) -> List[str]: + ) -> list[str]: return build_tool_groups( "Show2D", tool_groups=hidden_tools, @@ -326,10 +326,10 @@ def _validate_hidden_tools(self, proposal): def __init__( self, - data: Union[np.ndarray, List[np.ndarray]], - labels: Optional[List[str]] = None, + data: np.ndarray | list[np.ndarray], + labels: list[str | None] = None, title: str = "", - cmap: Union[str, Colormap] = Colormap.INFERNO, + cmap: str | Colormap = Colormap.INFERNO, pixel_size: float = 0.0, scale_bar_visible: bool = True, show_fft: bool = False, @@ -340,7 +340,7 @@ def __init__( auto_contrast: bool = False, vmin: float | list | None = None, vmax: float | list | None = None, - disabled_tools: Optional[List[str]] = None, + disabled_tools: list[str | None] = None, disable_display: bool = False, disable_histogram: bool = False, disable_stats: bool = False, @@ -350,7 +350,7 @@ def __init__( disable_roi: bool = False, disable_profile: bool = False, disable_all: bool = False, - hidden_tools: Optional[List[str]] = None, + hidden_tools: list[str | None] = None, hide_display: bool = False, hide_histogram: bool = False, hide_stats: bool = False, @@ -371,7 +371,7 @@ def __init__( link_contrast: bool = True, diff_mode: bool = False, view_box: tuple | list | None = None, - display_bin: Union[int, str] = "auto", + display_bin: int | str = "auto", state=None, **kwargs, ): From b245948629fc0ae3fb2d2ad21ee08cdce722c39f Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sat, 2 May 2026 14:33:40 -0700 Subject: [PATCH 036/140] feat: first-class Dataset2d/Dataset3d support, drop cupy, improve errors --- widget/src/quantem/widget/array_utils.py | 291 +++++------------------ widget/src/quantem/widget/show2d.py | 15 +- widget/src/quantem/widget/show4dstem.py | 6 +- 3 files changed, 73 insertions(+), 239 deletions(-) diff --git a/widget/src/quantem/widget/array_utils.py b/widget/src/quantem/widget/array_utils.py index e86633e6..a38190e6 100644 --- a/widget/src/quantem/widget/array_utils.py +++ b/widget/src/quantem/widget/array_utils.py @@ -1,282 +1,111 @@ """ -Array utilities for handling NumPy, CuPy, and PyTorch arrays uniformly. - -This module provides utilities to convert arrays from different backends -into NumPy arrays for widget processing. +Array utilities for widgets. Supports NumPy + PyTorch input. """ -from typing import Any, Literal +from typing import Literal import numpy as np try: import torch - import torch.nn.functional as F _HAS_TORCH = True except ImportError: _HAS_TORCH = False -ArrayBackend = Literal["numpy", "cupy", "torch", "unknown"] - - -def get_array_backend(data: Any) -> ArrayBackend: - """ - Detect the array backend of the input data. +ArrayBackend = Literal["numpy", "torch", "unknown"] - Parameters - ---------- - data : array-like - Input array (NumPy, CuPy, PyTorch, or other). - Returns - ------- - str - One of: "numpy", "cupy", "torch", "unknown" - """ - # Check PyTorch first (has both .numpy and .detach methods) - if hasattr(data, "detach") and hasattr(data, "numpy"): +def get_array_backend(data) -> ArrayBackend: + """Detect array backend. Returns 'numpy', 'torch', or 'unknown'.""" + if _HAS_TORCH and isinstance(data, torch.Tensor): return "torch" - # Check CuPy (has .get() or __cuda_array_interface__) - if hasattr(data, "__cuda_array_interface__"): - return "cupy" - if hasattr(data, "get") and hasattr(data, "__array__"): - # CuPy arrays have .get() to transfer to CPU - type_name = type(data).__module__ - if "cupy" in type_name: - return "cupy" - # Check NumPy if isinstance(data, np.ndarray): return "numpy" return "unknown" -def to_numpy(data: Any, dtype: np.dtype | None = None) -> np.ndarray: - """ - Convert any array-like (NumPy, CuPy, PyTorch) to a NumPy array. +def to_numpy(data, dtype: np.dtype | None = None) -> np.ndarray: + """Convert NumPy or PyTorch array to NumPy. Parameters ---------- - data : array-like - Input array from any supported backend. + data : np.ndarray or torch.Tensor + Input array. dtype : np.dtype, optional - Target dtype for the output array. If None, preserves original dtype. + Target dtype. Returns ------- np.ndarray - NumPy array with the same data. Examples -------- >>> import numpy as np - >>> from quantem.widget.array_utils import to_numpy - >>> - >>> # NumPy passthrough - >>> arr = np.random.rand(10, 10) - >>> result = to_numpy(arr) - >>> - >>> # CuPy conversion (if available) - >>> import cupy as cp - >>> gpu_arr = cp.random.rand(10, 10) - >>> cpu_arr = to_numpy(gpu_arr) - >>> - >>> # PyTorch conversion (if available) + >>> to_numpy(np.zeros((4, 4))) >>> import torch - >>> tensor = torch.rand(10, 10) - >>> arr = to_numpy(tensor) + >>> to_numpy(torch.zeros(4, 4)) + + Raises + ------ + TypeError + If `data` is not a NumPy array or PyTorch tensor. """ backend = get_array_backend(data) - if backend == "torch": - # PyTorch tensor: detach from graph, move to CPU, convert to numpy result = data.detach().cpu().numpy() - - elif backend == "cupy": - # CuPy array: use .get() to transfer to CPU - if hasattr(data, "get"): - result = data.get() - else: - # Fallback for __cuda_array_interface__ - import cupy as cp - - result = cp.asnumpy(data) - elif backend == "numpy": - # NumPy array: passthrough (may copy if dtype changes) result = data - else: - # Unknown backend: try np.asarray as fallback - result = np.asarray(data) - - # Apply dtype conversion if specified + # Try np.asarray as last-resort fallback for things like Dataset arrays + try: + result = np.asarray(data) + except Exception as e: + raise TypeError( + f"to_numpy expected a NumPy array or PyTorch tensor, got {type(data).__name__}. " + f"Convert your input via np.asarray(...) or tensor.cpu().numpy() first." + ) from e if dtype is not None: result = np.asarray(result, dtype=dtype) - return result -def bin2d(data, factor: int = 2, mode: str = "mean", edge_mode: str = "crop") -> np.ndarray: - """ - Spatial binning for 2D or 3D arrays. - - Uses torch GPU (MPS/CUDA) when available for large arrays (~5× faster on 4K data). - - Parameters - ---------- - data : array-like - Input array with shape ``(H, W)`` or ``(N, H, W)``. - factor : int, default 2 - Bin factor. - mode : str, default "mean" - Reduction mode: ``"mean"`` or ``"sum"``. - edge_mode : str, default "crop" - How to handle dimensions not divisible by *factor*: - ``"crop"`` trims extra pixels, ``"pad"`` zero-pads to the next - multiple (output shape uses ``ceil(dim / factor)``). - - Returns - ------- - np.ndarray - Binned array, dtype float32. - """ - arr = to_numpy(data) - if arr.dtype != np.float32: - arr = arr.astype(np.float32) - - # Torch GPU fast path: only for arrays between 1M and 500M elements. - # Larger arrays hit MPS memory transfer bottleneck (>2 GB transfer > CPU compute). - import torch - if 1_000_000 < arr.size < 500_000_000 and (torch.backends.mps.is_available() or torch.cuda.is_available()): - dev = torch.device("mps" if torch.backends.mps.is_available() else "cuda") - t = torch.from_numpy(arr).to(dev) - if t.ndim == 2: - h, w = t.shape - oh = h // factor * factor - ow = w // factor * factor - t = t[:oh, :ow].reshape(oh // factor, factor, ow // factor, factor) - t = t.sum(dim=(1, 3)) if mode == "sum" else t.mean(dim=(1, 3)) - elif t.ndim == 3: - n, h, w = t.shape - oh = h // factor * factor - ow = w // factor * factor - t = t[:, :oh, :ow].reshape(n, oh // factor, factor, ow // factor, factor) - t = t.sum(dim=(2, 4)) if mode == "sum" else t.mean(dim=(2, 4)) - return t.cpu().numpy().astype(np.float32) - - # CPU fallback (no GPU available or small array) - reduce = np.ndarray.sum if mode == "sum" else np.ndarray.mean - if arr.ndim == 2: - arr = _pad_or_crop_2d(arr, factor, edge_mode) - h, w = arr.shape - oh, ow = h // factor, w // factor - return reduce(arr.reshape(oh, factor, ow, factor), axis=(1, 3)).astype(np.float32) - # 3D: (N, H, W) - arr = _pad_or_crop_3d(arr, factor, edge_mode) - n, h, w = arr.shape - oh, ow = h // factor, w // factor - return reduce(arr.reshape(n, oh, factor, ow, factor), axis=(2, 4)).astype(np.float32) - - -def _pad_or_crop_2d(arr: np.ndarray, factor: int, edge_mode: str) -> np.ndarray: - h, w = arr.shape - if edge_mode == "pad": - pad_h = (factor - h % factor) % factor - pad_w = (factor - w % factor) % factor - if pad_h or pad_w: - arr = np.pad(arr, ((0, pad_h), (0, pad_w)), mode="constant") - else: - oh, ow = h // factor, w // factor - arr = arr[:oh * factor, :ow * factor] - return arr - - -def _pad_or_crop_3d(arr: np.ndarray, factor: int, edge_mode: str) -> np.ndarray: - _, h, w = arr.shape - if edge_mode == "pad": - pad_h = (factor - h % factor) % factor - pad_w = (factor - w % factor) % factor - if pad_h or pad_w: - arr = np.pad(arr, ((0, 0), (0, pad_h), (0, pad_w)), mode="constant") - else: - oh, ow = h // factor, w // factor - arr = arr[:, :oh * factor, :ow * factor] - return arr - - -def apply_shift(img: np.ndarray, dy: float, dx: float) -> np.ndarray: - """ - Apply sub-pixel shift using bilinear interpolation. - - Uses ``torch.nn.functional.grid_sample`` on GPU when torch is available, - falls back to numpy bilinear interpolation otherwise. - - Parameters - ---------- - img : np.ndarray - 2D image, float32. - dy : float - Shift in y (rows). - dx : float - Shift in x (columns). - - Returns - ------- - np.ndarray - Shifted image, same shape, float32. Out-of-bounds pixels are zero. - """ - if _HAS_TORCH: - h, w = img.shape - device = torch.device("mps" if torch.backends.mps.is_available() else "cuda" if torch.cuda.is_available() else "cpu") - t = torch.as_tensor(img, dtype=torch.float32, device=device).unsqueeze(0).unsqueeze(0) - base_y = torch.linspace(-1, 1, h, device=device) - base_x = torch.linspace(-1, 1, w, device=device) - gy, gx = torch.meshgrid(base_y, base_x, indexing="ij") - grid = torch.stack([gx - dx * 2.0 / w, gy - dy * 2.0 / h], dim=-1).unsqueeze(0) - result = F.grid_sample(t, grid, mode="bilinear", padding_mode="zeros", align_corners=True) - return result.squeeze().cpu().numpy() - h, w = img.shape - y_src = np.arange(h, dtype=np.float64) - dy - x_src = np.arange(w, dtype=np.float64) - dx - yy, xx = np.meshgrid(y_src, x_src, indexing="ij") - y0 = np.floor(yy).astype(int) - x0 = np.floor(xx).astype(int) - fy = (yy - y0).astype(np.float32) - fx = (xx - x0).astype(np.float32) - valid = (y0 >= 0) & (y0 + 1 < h) & (x0 >= 0) & (x0 + 1 < w) - y0c = np.clip(y0, 0, h - 2) - x0c = np.clip(x0, 0, w - 2) - result = (img[y0c, x0c] * (1 - fy) * (1 - fx) - + img[y0c, x0c + 1] * (1 - fy) * fx - + img[y0c + 1, x0c] * fy * (1 - fx) - + img[y0c + 1, x0c + 1] * fy * fx) - result[~valid] = 0.0 - return result.astype(np.float32) - - def _resize_image(img: np.ndarray, target_h: int, target_w: int) -> np.ndarray: - """Resize image using bilinear interpolation (pure numpy, no scipy).""" - h, w = img.shape + """Center-pad an image to (target_h, target_w) with zeros. + Used to align gallery images of different shapes to a common canvas. + """ + h, w = img.shape[-2:] if h == target_h and w == target_w: return img + pad_top = (target_h - h) // 2 + pad_bot = target_h - h - pad_top + pad_left = (target_w - w) // 2 + pad_right = target_w - w - pad_left + return np.pad(img, ((pad_top, pad_bot), (pad_left, pad_right)), mode="constant", constant_values=0) - y_new = np.linspace(0, h - 1, target_h) - x_new = np.linspace(0, w - 1, target_w) - x_grid, y_grid = np.meshgrid(x_new, y_new) - - y0 = np.floor(y_grid).astype(int) - x0 = np.floor(x_grid).astype(int) - y1 = np.minimum(y0 + 1, h - 1) - x1 = np.minimum(x0 + 1, w - 1) - fy = y_grid - y0 - fx = x_grid - x0 - - result = ( - img[y0, x0] * (1 - fy) * (1 - fx) + - img[y0, x1] * (1 - fy) * fx + - img[y1, x0] * fy * (1 - fx) + - img[y1, x1] * fy * fx - ) - return result.astype(img.dtype) +def apply_shift(img: np.ndarray, dy: float, dx: float) -> np.ndarray: + """Sub-pixel image shift via bilinear interpolation. Used for diff alignment.""" + if not _HAS_TORCH: + # Fallback: integer roll only + return np.roll(img, (int(round(dy)), int(round(dx))), axis=(-2, -1)) + t = torch.from_numpy(img).float() + if t.ndim == 2: + t = t.unsqueeze(0).unsqueeze(0) + h, w = t.shape[-2:] + y = torch.arange(h, dtype=torch.float32) - dy + x = torch.arange(w, dtype=torch.float32) - dx + yy, xx = torch.meshgrid(y, x, indexing="ij") + grid = torch.stack(((xx / (w - 1)) * 2 - 1, (yy / (h - 1)) * 2 - 1), dim=-1).unsqueeze(0) + out = torch.nn.functional.grid_sample(t, grid, mode="bilinear", padding_mode="border", align_corners=True) + return out.squeeze().numpy() + + +def bin2d(img: np.ndarray, factor: int) -> np.ndarray: + """Reduce 2D image by integer binning factor. Mean of f×f blocks.""" + if factor <= 1: + return img + h, w = img.shape[-2:] + h2, w2 = h - h % factor, w - w % factor + img = img[..., :h2, :w2] + return img.reshape(*img.shape[:-2], h2 // factor, factor, w2 // factor, factor).mean(axis=(-3, -1)) diff --git a/widget/src/quantem/widget/show2d.py b/widget/src/quantem/widget/show2d.py index 7c7ef16a..cd2dff99 100644 --- a/widget/src/quantem/widget/show2d.py +++ b/widget/src/quantem/widget/show2d.py @@ -22,6 +22,7 @@ import numpy as np import traitlets +from quantem.core.datastructures import Dataset2d, Dataset3d from quantem.widget.array_utils import to_numpy, _resize_image from quantem.widget.json_state import resolve_widget_version, save_state_file, unwrap_state_payload from quantem.widget.tool_parity import ( @@ -438,8 +439,12 @@ def _init_sync(self, *, data, labels, title, cmap, pixel_size, self._display_data = None # initialized after data setup self._display_bin = 1 - # Check if data is a Dataset2d and extract metadata - if hasattr(data, "array") and hasattr(data, "name") and hasattr(data, "sampling"): + # First-class support for quantem Dataset2d / Dataset3d: + # extract array + auto-populate title, pixel_size from sampling+units. + # (Duck-typing fallback below covers any other object exposing the same API.) + if isinstance(data, (Dataset2d, Dataset3d)) or ( + hasattr(data, "array") and hasattr(data, "name") and hasattr(data, "sampling") + ): if not title and data.name: title = data.name if pixel_size == 0.0 and hasattr(data, "units"): @@ -451,7 +456,7 @@ def _init_sync(self, *, data, labels, title, cmap, pixel_size, pixel_size = sampling_val data = data.array - # Convert input to NumPy (handles NumPy, CuPy, PyTorch) + # Convert NumPy / PyTorch / list inputs to a NumPy array. if isinstance(data, list): images = [to_numpy(d) for d in data] @@ -532,7 +537,7 @@ def _expand(v): if v is None: return [None] * n if isinstance(v, (list, tuple)): if len(v) != n: - raise ValueError(f"vmin/vmax list length {len(v)} != n_images {n}") + raise ValueError(f"vmin/vmax list has length {len(v)} but n_images is {n}. Pass a list of length {n} or a scalar to apply uniformly.") return [None if x is None else float(x) for x in v] return [float(v)] * n self.vmins = _expand(vmin) @@ -1125,7 +1130,7 @@ def rotate(self, idx: int, angle: int) -> Self: Self """ if angle % 90 != 0: - raise ValueError(f"Rotation angle must be a multiple of 90°, got {angle}") + raise ValueError(f"Rotation angle must be a multiple of 90 (got {angle}). Use 0, 90, 180, 270, or -90, -180, -270.") if idx < 0 or idx >= self.n_images: raise IndexError(f"Image index {idx} out of range [0, {self.n_images})") k = (angle // 90) % 4 diff --git a/widget/src/quantem/widget/show4dstem.py b/widget/src/quantem/widget/show4dstem.py index 1fe94273..c514be2f 100644 --- a/widget/src/quantem/widget/show4dstem.py +++ b/widget/src/quantem/widget/show4dstem.py @@ -566,7 +566,7 @@ def __init__( self._device = torch.device("cpu") self._data = torch.from_numpy(data_np).to(self._device) else: - raise ValueError(f"Expected 3D, 4D, or 5D array, got {ndim}D") + raise ValueError(f"Show4DSTEM expects a 3D ((N, det_h, det_w) flat-scan), 4D ((scan_h, scan_w, det_h, det_w)), or 5D ((n_frames, scan_h, scan_w, det_h, det_w)) array. Got {ndim}D. Reshape with array.reshape((scan_h, scan_w, det_h, det_w)) or pass a Dataset4dstem.") if _verbose: if str(self._device) == "mps": torch.mps.synchronize() @@ -729,7 +729,7 @@ def set_image(self, data, scan_shape=None): self._det_shape = (data_np.shape[2], data_np.shape[3]) self._data = torch.from_numpy(data_np).to(self._device) else: - raise ValueError(f"Expected 3D, 4D, or 5D array, got {data_np.ndim}D") + raise ValueError(f"Show4DSTEM expects a 3D, 4D, or 5D array. Got {data_np.ndim}D. See documentation for accepted shapes.") self.frame_idx = 0 self.shape_rows = self._scan_shape[0] self.shape_cols = self._scan_shape[1] @@ -1865,7 +1865,7 @@ def _render_panel_image( elif panel_key == "fft": rgb, render_meta = self._render_fft_rgb() else: - raise ValueError(f"Unsupported panel '{panel_key}'") + raise ValueError(f"Unsupported panel {panel_key!r}. Valid options: 'diffraction', 'virtual', 'fft', 'all'.") panel = Image.fromarray(rgb, mode="RGB") panel = self._decorate_panel(panel, panel_key, include_overlays, include_scalebar) From 43b54b2ab6b63e9c11baa0ab3f1aefc334d09e7c Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 3 May 2026 14:24:45 -0700 Subject: [PATCH 037/140] initial demo of Show2D and Show4DSTEM --- .gitignore | 16 +- widget/js/colormaps.ts | 16 +- widget/js/control-customizer.tsx | 174 - widget/js/{webgpu-fft.ts => fft.ts} | 75 +- widget/js/{scalebar.ts => figure.ts} | 33 +- widget/js/histogram.ts | 19 - widget/js/show2d/index.tsx | 362 +- widget/js/show2d/show2d.css | 9 - widget/js/show4dstem/index.tsx | 989 +++--- widget/js/show4dstem/styles.css | 5 - widget/js/stats.ts | 20 + widget/js/tool-parity.ts | 156 - widget/package-lock.json | 1186 +------ widget/package.json | 10 +- widget/src/quantem/widget/__init__.py | 9 +- widget/src/quantem/widget/array_utils.py | 92 +- widget/src/quantem/widget/show2d.py | 316 +- widget/src/quantem/widget/show4dstem.py | 3046 +++-------------- .../widget/{json_state.py => state.py} | 2 - widget/src/quantem/widget/tool_parity.json | 93 - widget/src/quantem/widget/tool_parity.py | 184 - widget/tests/test_fft_parity.py | 200 ++ widget/tests/test_state_dict.py | 168 + widget/vite.config.js | 26 - 24 files changed, 1778 insertions(+), 5428 deletions(-) delete mode 100644 widget/js/control-customizer.tsx rename widget/js/{webgpu-fft.ts => fft.ts} (89%) rename widget/js/{scalebar.ts => figure.ts} (92%) delete mode 100644 widget/js/histogram.ts delete mode 100644 widget/js/show2d/show2d.css delete mode 100644 widget/js/show4dstem/styles.css delete mode 100644 widget/js/tool-parity.ts rename widget/src/quantem/widget/{json_state.py => state.py} (96%) delete mode 100644 widget/src/quantem/widget/tool_parity.json delete mode 100644 widget/src/quantem/widget/tool_parity.py create mode 100644 widget/tests/test_fft_parity.py create mode 100644 widget/tests/test_state_dict.py delete mode 100644 widget/vite.config.js diff --git a/.gitignore b/.gitignore index d87d85c8..92d69e39 100644 --- a/.gitignore +++ b/.gitignore @@ -185,9 +185,23 @@ ipynb-playground/ *.h5 *.npy -# cursor +# cursor/CLI .cursor +.claude +CLAUDE.md +AGENTS.md +AGENT.md # widget (JS build artifacts) node_modules/ widget/src/quantem/widget/static/ + +# widget — local-only (per-developer notebooks, docs scratch, build/test scripts). +# Track only src/, js/, tests/test_*.py for now. +widget/.gitignore +widget/docs/ +widget/notebooks/ +widget/scripts/ +widget/tests/integration/ +widget/tests/snapshots/ + diff --git a/widget/js/colormaps.ts b/widget/js/colormaps.ts index ba160698..40a940b2 100644 --- a/widget/js/colormaps.ts +++ b/widget/js/colormaps.ts @@ -1,3 +1,7 @@ +// ============================================================================ +// Color palettes (LUT control points) +// ============================================================================ + const COLORMAP_POINTS: Record = { inferno: [ [0, 0, 4], [40, 11, 84], [101, 21, 110], [159, 42, 99], @@ -58,6 +62,10 @@ export const COLORMAPS: Record = Object.fromEntries( Object.entries(COLORMAP_POINTS).map(([name, points]) => [name, createColormapLUT(points)]) ); +// ============================================================================ +// CPU colormap (Float32 -> RGBA via 256-entry LUT) +// ============================================================================ + /** Apply colormap LUT to float data, writing into an RGBA Uint8ClampedArray. */ export function applyColormap( data: Float32Array, @@ -119,6 +127,10 @@ export function renderToOffscreenReuse( // 2D dispatch (16×16 workgroups) to stay within WebGPU's 65535 workgroup limit. // 1D dispatch with wg=256 needs ceil(4096*4096/256)=65536 — exceeds the limit by 1. +// ============================================================================ +// WebGPU colormap engine (compute shader, ~300x faster than CPU loop on 4K data) +// ============================================================================ + const COLORMAP_SHADER = /* wgsl */ ` struct Params { width: u32, @@ -1061,9 +1073,9 @@ let gpuColormapEngine: GPUColormapEngine | null = null; /** Get or create the singleton GPU colormap engine. Returns null if WebGPU unavailable. */ export async function getGPUColormapEngine(): Promise { if (gpuColormapEngine) return gpuColormapEngine; - // Reuse the GPU device from webgpu-fft + // Reuse the GPU device from fft try { - const { getGPUDevice } = await import("./webgpu-fft"); + const { getGPUDevice } = await import("./fft"); const device = await getGPUDevice(); if (!device) return null; gpuColormapEngine = new GPUColormapEngine(device); diff --git a/widget/js/control-customizer.tsx b/widget/js/control-customizer.tsx deleted file mode 100644 index 3ca9602d..00000000 --- a/widget/js/control-customizer.tsx +++ /dev/null @@ -1,174 +0,0 @@ -import * as React from "react"; -import Box from "@mui/material/Box"; -import Typography from "@mui/material/Typography"; -import Switch from "@mui/material/Switch"; -import Tooltip from "@mui/material/Tooltip"; -import Divider from "@mui/material/Divider"; -import IconButton from "@mui/material/IconButton"; -import Button from "@mui/material/Button"; -import Menu from "@mui/material/Menu"; -import TuneIcon from "@mui/icons-material/Tune"; - -import { - addToolGroup, - compactToolLabel, - computeToolVisibility, - getControlPresetIds, - getControlPresetLabel, - getWidgetToolGroups, - removeToolGroup, - resolvePresetHiddenTools, -} from "./tool-parity"; - -type ToolSetter = React.Dispatch>; - -type ThemeColors = { - controlBg: string; - text: string; - border: string; - textMuted?: string; - accent?: string; -}; - -type ControlCustomizerProps = { - widgetName: string; - hiddenTools: string[]; - setHiddenTools: ToolSetter; - disabledTools: string[]; - setDisabledTools: ToolSetter; - themeColors: ThemeColors; - labelOverrides?: Record; -}; - -const switchStyles = { - small: { - "& .MuiSwitch-thumb": { width: 12, height: 12 }, - "& .MuiSwitch-switchBase": { padding: "4px" }, - }, -}; - -const presetButton = { - fontSize: 10, - py: 0.25, - px: 1, - minWidth: 0, -}; - -export function ControlCustomizer({ - widgetName, - hiddenTools, - setHiddenTools, - disabledTools, - setDisabledTools, - themeColors, - labelOverrides, -}: ControlCustomizerProps) { - const [anchor, setAnchor] = React.useState(null); - const groups = React.useMemo( - () => getWidgetToolGroups(widgetName).filter((group) => group !== "all"), - [widgetName], - ); - const visibility = React.useMemo( - () => computeToolVisibility(widgetName, disabledTools, hiddenTools), - [widgetName, disabledTools, hiddenTools], - ); - - const setGroupVisible = React.useCallback((group: string, visible: boolean) => { - setHiddenTools((prev) => { - if (visible) return removeToolGroup(widgetName, prev, group); - return addToolGroup(widgetName, prev, group); - }); - }, [setHiddenTools, widgetName]); - - const setGroupLocked = React.useCallback((group: string, locked: boolean) => { - setDisabledTools((prev) => { - if (locked) return addToolGroup(widgetName, prev, group); - return removeToolGroup(widgetName, prev, group); - }); - }, [setDisabledTools, widgetName]); - - const applyPreset = React.useCallback((presetId: string) => { - setHiddenTools(resolvePresetHiddenTools(widgetName, presetId)); - }, [setHiddenTools, widgetName]); - - return ( - <> - - setAnchor(e.currentTarget)} - sx={{ p: 0.25, ml: 0.5, color: themeColors.text }} - > - - - - setAnchor(null)} - anchorOrigin={{ vertical: "bottom", horizontal: "right" }} - transformOrigin={{ vertical: "top", horizontal: "right" }} - PaperProps={{ - sx: { - bgcolor: themeColors.controlBg, - color: themeColors.text, - border: `1px solid ${themeColors.border}`, - p: 0.5, - minWidth: 280, - }, - }} - > - - Presets - - {getControlPresetIds().map((presetId) => ( - - ))} - - - - - Per-group - {groups.map((group) => { - const label = labelOverrides?.[group] ?? compactToolLabel(group); - const hidden = visibility.isHidden(group); - const locked = visibility.isLocked(group); - return ( - - {label} - - Show - setGroupVisible(group, e.target.checked)} - inputProps={{ "aria-label": `show-${group}` }} - sx={switchStyles.small} - /> - Lock - setGroupLocked(group, e.target.checked)} - inputProps={{ "aria-label": `lock-${group}` }} - sx={switchStyles.small} - disabled={hidden} - /> - - - ); - })} - - - - ); -} diff --git a/widget/js/webgpu-fft.ts b/widget/js/fft.ts similarity index 89% rename from widget/js/webgpu-fft.ts rename to widget/js/fft.ts index 2498b755..b2a72ea6 100644 --- a/widget/js/webgpu-fft.ts +++ b/widget/js/fft.ts @@ -85,63 +85,24 @@ export function fftshift(data: Float32Array, width: number, height: number): voi // CPU FFT Web Worker — runs fft2d + fftshift + computeMagnitude off main thread // ============================================================================ +// Build worker source by stringifying the same fft1d/fft2d/fftshift defined +// above. Single source of truth: fix a bug once, both paths get it. Pure +// functions only (no module-state closures), so .toString() captures the full +// behavior. Use Function.name in the onmessage body so minified names still +// match (esbuild may rename `fft2d` -> `a`; the .name property tracks rename). const FFT_WORKER_CODE = ` -function nextPow2(n) { return Math.pow(2, Math.ceil(Math.log2(n))); } -function fft1d(real, imag, inverse) { - var n = real.length; if (n <= 1) return; - var j = 0; - for (var i = 0; i < n - 1; i++) { - if (i < j) { var t = real[i]; real[i] = real[j]; real[j] = t; t = imag[i]; imag[i] = imag[j]; imag[j] = t; } - var k = n >> 1; while (k <= j) { j -= k; k >>= 1; } j += k; - } - var sign = inverse ? 1 : -1; - for (var len = 2; len <= n; len <<= 1) { - var halfLen = len >> 1, angle = (sign * 2 * Math.PI) / len; - var wR = Math.cos(angle), wI = Math.sin(angle); - for (var i = 0; i < n; i += len) { - var cR = 1, cI = 0; - for (var k = 0; k < halfLen; k++) { - var eI = i + k, oI = i + k + halfLen; - var tR = cR * real[oI] - cI * imag[oI], tI = cR * imag[oI] + cI * real[oI]; - real[oI] = real[eI] - tR; imag[oI] = imag[eI] - tI; - real[eI] += tR; imag[eI] += tI; - var nR = cR * wR - cI * wI; cI = cR * wI + cI * wR; cR = nR; - } - } - } - if (inverse) { for (var i = 0; i < n; i++) { real[i] /= n; imag[i] /= n; } } -} -function fft2d(real, imag, width, height, inverse) { - var pW = nextPow2(width), pH = nextPow2(height), pad = pW !== width || pH !== height; - var wR, wI; - if (pad) { - wR = new Float32Array(pW * pH); wI = new Float32Array(pW * pH); - for (var y = 0; y < height; y++) for (var x = 0; x < width; x++) { wR[y*pW+x] = real[y*width+x]; wI[y*pW+x] = imag[y*width+x]; } - } else { wR = real; wI = imag; } - var rR = new Float32Array(pW), rI = new Float32Array(pW); - for (var y = 0; y < pH; y++) { - var o = y * pW; for (var x = 0; x < pW; x++) { rR[x] = wR[o+x]; rI[x] = wI[o+x]; } - fft1d(rR, rI, inverse); for (var x = 0; x < pW; x++) { wR[o+x] = rR[x]; wI[o+x] = rI[x]; } - } - var cR = new Float32Array(pH), cI = new Float32Array(pH); - for (var x = 0; x < pW; x++) { - for (var y = 0; y < pH; y++) { cR[y] = wR[y*pW+x]; cI[y] = wI[y*pW+x]; } - fft1d(cR, cI, inverse); for (var y = 0; y < pH; y++) { wR[y*pW+x] = cR[y]; wI[y*pW+x] = cI[y]; } - } - if (pad) { for (var y = 0; y < height; y++) for (var x = 0; x < width; x++) { real[y*width+x] = wR[y*pW+x]; imag[y*width+x] = wI[y*pW+x]; } } -} -function fftshift(data, width, height) { - var hW = width >> 1, hH = height >> 1, temp = new Float32Array(width * height); - for (var y = 0; y < height; y++) for (var x = 0; x < width; x++) temp[((y+hH)%height)*width+((x+hW)%width)] = data[y*width+x]; - data.set(temp); -} +${nextPow2.toString()} +${fft1d.toString()} +${fft2d.toString()} +${fftshift.toString()} self.onmessage = function(e) { - var d = e.data, real = d.real, imag = d.imag, w = d.width, h = d.height; - fft2d(real, imag, w, h, d.inverse); - fftshift(real, w, h); fftshift(imag, w, h); - var n = real.length, mag = new Float32Array(n); - for (var i = 0; i < n; i++) mag[i] = Math.sqrt(real[i]*real[i] + imag[i]*imag[i]); - self.postMessage({ id: d.id, magnitude: mag, real: real, imag: imag }, [mag.buffer, real.buffer, imag.buffer]); + const d = e.data; + ${fft2d.name}(d.real, d.imag, d.width, d.height, d.inverse); + ${fftshift.name}(d.real, d.width, d.height); + ${fftshift.name}(d.imag, d.width, d.height); + const n = d.real.length, mag = new Float32Array(n); + for (let i = 0; i < n; i++) mag[i] = Math.sqrt(d.real[i]*d.real[i] + d.imag[i]*d.imag[i]); + self.postMessage({ id: d.id, magnitude: mag, real: d.real, imag: d.imag }, [mag.buffer, d.real.buffer, d.imag.buffer]); }; `; @@ -189,6 +150,10 @@ export function fft2dAsync( // WebGPU FFT — GPU-accelerated 2D FFT // ============================================================================ +// ============================================================================ +// WebGPU FFT (compute shader, GPU-resident) +// ============================================================================ + const FFT_2D_SHADER = /* wgsl */` fn cmul(a: vec2, b: vec2) -> vec2 { return vec2(a.x*b.x-a.y*b.y, a.x*b.y+a.y*b.x); } fn twiddle(k: u32, N: u32, inverse: f32) -> vec2 { let angle = inverse * 2.0 * 3.14159265359 * f32(k) / f32(N); return vec2(cos(angle), sin(angle)); } diff --git a/widget/js/scalebar.ts b/widget/js/figure.ts similarity index 92% rename from widget/js/scalebar.ts rename to widget/js/figure.ts index 041b4754..b1fd3f2f 100644 --- a/widget/js/scalebar.ts +++ b/widget/js/figure.ts @@ -5,8 +5,6 @@ import { formatNumber } from "./format"; -export type ScaleUnit = "Å" | "mrad" | "px" | "Å⁻¹"; - /** Round a physical value to a "nice" number (1, 2, 5, 10, 20, 50, ...) */ export function roundToNiceValue(value: number): number { if (value <= 0) return 1; @@ -18,23 +16,10 @@ export function roundToNiceValue(value: number): number { return 10 * magnitude; } -/** Format scale bar label with appropriate unit and auto-conversion (Å→nm, mrad→rad, Å⁻¹→nm⁻¹) */ -export function formatScaleLabel(value: number, unit: ScaleUnit): string { +/** Format scale bar label. Unit string is displayed verbatim - no conversion. */ +export function formatScaleLabel(value: number, unit: string): string { const nice = roundToNiceValue(value); - if (unit === "Å") { - if (nice >= 10) return `${Math.round(nice / 10)} nm`; - return nice >= 1 ? `${Math.round(nice)} Å` : `${nice.toFixed(2)} Å`; - } - if (unit === "Å⁻¹") { - // 10 Å⁻¹ = 1 nm⁻¹ - if (nice >= 10) return `${Math.round(nice / 10)} nm⁻¹`; - return nice >= 1 ? `${Math.round(nice)} Å⁻¹` : `${nice.toFixed(2)} Å⁻¹`; - } - if (unit === "px") { - return nice >= 1 ? `${Math.round(nice)} px` : `${nice.toFixed(1)} px`; - } - if (nice >= 1000) return `${Math.round(nice / 1000)} rad`; - return nice >= 1 ? `${Math.round(nice)} mrad` : `${nice.toFixed(2)} mrad`; + return nice >= 1 ? `${Math.round(nice)} ${unit}` : `${nice.toFixed(2)} ${unit}`; } const FONT = "-apple-system, BlinkMacSystemFont, 'Segoe UI', sans-serif"; @@ -48,7 +33,7 @@ export function drawScaleBarHiDPI( dpr: number, zoom: number, pixelSize: number, - unit: "Å" | "mrad" | "px", + unit: string, imageWidth: number, ) { const ctx = canvas.getContext("2d"); @@ -107,6 +92,7 @@ export function drawFFTScaleBarHiDPI( fftZoom: number, fftPixelSize: number, imageWidth: number, + unit: string = "1/px", ) { const ctx = canvas.getContext("2d"); if (!ctx || fftPixelSize <= 0) return; @@ -139,7 +125,7 @@ export function drawFFTScaleBarHiDPI( ctx.fillStyle = "white"; ctx.fillRect(barX, barY, barPx, barThickness); - const label = formatScaleLabel(nicePhysical, "Å⁻¹"); + const label = formatScaleLabel(nicePhysical, unit); ctx.font = `${fontSize}px ${FONT}`; ctx.fillStyle = "white"; ctx.textAlign = "center"; @@ -220,8 +206,10 @@ export interface ExportFigureOptions { vmin?: number; vmax?: number; logScale?: boolean; - /** Pixel size in Å (for scale bar computation). */ + /** Pixel size in user-supplied unit (for scale bar computation). */ pixelSize?: number; + /** Unit string for the scale bar label (e.g. "A", "nm", "mrad"). */ + pixelUnit?: string; showColorbar?: boolean; showScaleBar?: boolean; /** Upscale factor for high-resolution output (default 4). Image pixels use nearest-neighbor for sharp edges. */ @@ -243,6 +231,7 @@ export function exportFigure(options: ExportFigureOptions): HTMLCanvasElement { vmax = 1, logScale = false, pixelSize = 0, + pixelUnit = "pixels", showColorbar = true, showScaleBar = true, scale: s = 4, @@ -323,7 +312,7 @@ export function exportFigure(options: ExportFigureOptions): HTMLCanvasElement { ctx.fillStyle = "white"; ctx.fillRect(barX, barY, barPx, barThickness); - const label = formatScaleLabel(nicePhysical, "Å"); + const label = formatScaleLabel(nicePhysical, pixelUnit); ctx.font = `bold ${fontSize}px ${FONT}`; ctx.fillStyle = "white"; ctx.textAlign = "center"; diff --git a/widget/js/histogram.ts b/widget/js/histogram.ts deleted file mode 100644 index c2f96a61..00000000 --- a/widget/js/histogram.ts +++ /dev/null @@ -1,19 +0,0 @@ -/** Compute normalized histogram bins from Float32Array. Returns array of 0-1 values. */ -export function computeHistogramFromBytes(data: Float32Array | null, numBins = 256): number[] { - if (!data || data.length === 0) return new Array(numBins).fill(0); - const bins = new Array(numBins).fill(0); - let min = Infinity, max = -Infinity; - for (let i = 0; i < data.length; i++) { - const v = data[i]; - if (isFinite(v)) { if (v < min) min = v; if (v > max) max = v; } - } - if (!isFinite(min) || !isFinite(max) || min === max) return bins; - const range = max - min; - for (let i = 0; i < data.length; i++) { - const v = data[i]; - if (isFinite(v)) bins[Math.min(numBins - 1, Math.floor(((v - min) / range) * numBins))]++; - } - const maxCount = Math.max(...bins); - if (maxCount > 0) for (let i = 0; i < numBins; i++) bins[i] /= maxCount; - return bins; -} diff --git a/widget/js/show2d/index.tsx b/widget/js/show2d/index.tsx index aacf5c43..17120308 100644 --- a/widget/js/show2d/index.tsx +++ b/widget/js/show2d/index.tsx @@ -22,13 +22,10 @@ import Slider from "@mui/material/Slider"; import Button from "@mui/material/Button"; import Tooltip from "@mui/material/Tooltip"; import { useTheme } from "../theme"; -import { drawScaleBarHiDPI, drawFFTScaleBarHiDPI, drawColorbar, roundToNiceValue, exportFigure, canvasToPDF } from "../scalebar"; +import { drawScaleBarHiDPI, drawFFTScaleBarHiDPI, drawColorbar, roundToNiceValue, exportFigure, canvasToPDF } from "../figure"; import JSZip from "jszip"; import { extractFloat32, formatNumber, downloadBlob } from "../format"; -import { computeHistogramFromBytes } from "../histogram"; -import { findDataRange, applyLogScale, percentileClip, sliderRange, computeStats } from "../stats"; -import { ControlCustomizer } from "../control-customizer"; -import { computeToolVisibility } from "../tool-parity"; +import { computeHistogramFromBytes, findDataRange, applyLogScale, percentileClip, sliderRange, computeStats } from "../stats"; function InfoTooltip({ text, theme = "dark" }: { text: React.ReactNode; theme?: "light" | "dark" }) { const isDark = theme === "dark"; @@ -66,9 +63,8 @@ const upwardMenuProps = { transformOrigin: { vertical: "bottom" as const, horizontal: "left" as const }, sx: { zIndex: 9999 }, }; -import { getWebGPUFFT, WebGPUFFT, fft2d, fft2dAsync, fftshift, computeMagnitude, autoEnhanceFFT, nextPow2, applyHannWindow2D, getGPUInfo } from "../webgpu-fft"; +import { getWebGPUFFT, WebGPUFFT, fft2d, fft2dAsync, fftshift, computeMagnitude, autoEnhanceFFT, nextPow2, applyHannWindow2D, getGPUInfo } from "../fft"; import { COLORMAPS, COLORMAP_NAMES, renderToOffscreen, renderToOffscreenReuse, GPUColormapEngine, getGPUColormapEngine, getGPUMaxBufferSize } from "../colormaps"; -import "./show2d.css"; const MIN_ZOOM = 0.5; const MAX_ZOOM = 20; @@ -403,13 +399,12 @@ function Show2D() { // Scale bar const [pixelSize] = useModelState("pixel_size"); + const [pixelUnit] = useModelState("pixel_unit"); const [scaleBarVisible] = useModelState("scale_bar_visible"); // UI visibility const [showControls] = useModelState("show_controls"); const [showStats] = useModelState("show_stats"); - const [disabledTools, setDisabledTools] = useModelState("disabled_tools"); - const [hiddenTools, setHiddenTools] = useModelState("hidden_tools"); const [statsMean] = useModelState("stats_mean"); const [statsMin] = useModelState("stats_min"); const [statsMax] = useModelState("stats_max"); @@ -437,43 +432,15 @@ function Show2D() { const [exportAnchor, setExportAnchor] = React.useState(null); const selectedRoi = roiSelectedIdx >= 0 && roiSelectedIdx < (roiList?.length ?? 0) ? roiList[roiSelectedIdx] : null; - const toolVisibility = React.useMemo( - () => computeToolVisibility("Show2D", disabledTools, hiddenTools), - [disabledTools, hiddenTools], - ); - const hideDisplay = toolVisibility.isHidden("display"); - const hideHistogram = toolVisibility.isHidden("histogram"); - const hideStats = toolVisibility.isHidden("stats"); - const hideView = toolVisibility.isHidden("view"); - const hideExport = toolVisibility.isHidden("export"); - const hideRoi = toolVisibility.isHidden("roi"); - const hideProfile = toolVisibility.isHidden("profile"); - - const lockDisplay = toolVisibility.isLocked("display"); - const lockHistogram = toolVisibility.isLocked("histogram"); - const lockStats = toolVisibility.isLocked("stats"); - const lockNavigation = toolVisibility.isLocked("navigation"); - const lockView = toolVisibility.isLocked("view"); - const lockExport = toolVisibility.isLocked("export"); - const lockRoi = toolVisibility.isLocked("roi"); - const lockProfile = toolVisibility.isLocked("profile"); - const effectiveShowFft = showFft && !hideDisplay; + const effectiveShowFft = showFft; const updateSelectedRoi = (updates: Partial) => { - if (lockRoi) return; if (roiSelectedIdx < 0 || !roiList) return; const newList = [...roiList]; newList[roiSelectedIdx] = { ...newList[roiSelectedIdx], ...updates }; setRoiList(newList); }; - React.useEffect(() => { - if (hideRoi && roiActive) { - setRoiActive(false); - setRoiSelectedIdx(-1); - } - }, [hideRoi, roiActive, setRoiActive, setRoiSelectedIdx]); - // Canvas refs const canvasRefs = React.useRef<(HTMLCanvasElement | null)[]>([]); const overlayRefs = React.useRef<(HTMLCanvasElement | null)[]>([]); @@ -656,11 +623,6 @@ function Show2D() { const [profileActive, setProfileActive] = React.useState(false); const [profileLine, setProfileLine] = useModelState<{ row: number; col: number }[]>("profile_line"); const [profileDataAll, setProfileDataAll] = React.useState<(Float32Array | null)[]>([]); - React.useEffect(() => { - if (hideProfile && profileActive) { - setProfileActive(false); - } - }, [hideProfile, profileActive]); const profileCanvasRef = React.useRef(null); const profileBaseImageRef = React.useRef(null); const profileLayoutRef = React.useRef<{ padLeft: number; plotW: number; padTop: number; plotH: number; gMin: number; gMax: number; totalDist: number; xUnit: string } | null>(null); @@ -1408,7 +1370,7 @@ function Show2D() { if (scaleBarVisible) { const zs = getZoomState(i); - const unit = pixelSize > 0 ? "Å" as const : "px" as const; + const unit = pixelSize > 0 ? pixelUnit : "px"; const pxSize = pixelSize > 0 ? pixelSize : 1; drawScaleBarHiDPI(overlay, DPR, zs.zoom, pxSize, unit, width); } else { @@ -1416,7 +1378,7 @@ function Show2D() { } // Colorbar (single image mode only) — uses cached vmin/vmax from data effect - if (!hideDisplay && showColorbar && !isGallery) { + if (showColorbar && !isGallery) { const lut = COLORMAPS[cmap] || COLORMAPS.inferno; const cssW = overlay.width / DPR; const cssH = overlay.height / DPR; @@ -1430,7 +1392,7 @@ function Show2D() { } // ROI overlay — draw all ROIs - if (!hideRoi && roiActive && roiList && roiList.length > 0) { + if (roiActive && roiList && roiList.length > 0) { const zs = getZoomState(i); const { zoom, panX, panY } = zs; const cx = canvasW / 2; @@ -1503,7 +1465,7 @@ function Show2D() { } // Line profile overlay - if (!hideProfile && profileActive && profilePoints.length > 0) { + if (profileActive && profilePoints.length > 0) { const zs = getZoomState(i); const { zoom, panX, panY } = zs; ctx.save(); @@ -1609,7 +1571,7 @@ function Show2D() { ctx.restore(); } } - }, [nImages, pixelSize, scaleBarVisible, selectedIdx, isGallery, canvasW, canvasH, width, displayScale, linkedZoom, linkedZoomState, zoomStates, dataVersion, showColorbar, cmap, offscreenVersion, logScale, profileActive, profilePoints, roiActive, roiList, roiSelectedIdx, isDraggingROI, themeColors, hideDisplay, hideRoi, hideProfile, measureActive, measurePoints]); + }, [nImages, pixelSize, scaleBarVisible, selectedIdx, isGallery, canvasW, canvasH, width, displayScale, linkedZoom, linkedZoomState, zoomStates, dataVersion, showColorbar, cmap, offscreenVersion, logScale, profileActive, profilePoints, roiActive, roiList, roiSelectedIdx, isDraggingROI, themeColors, measureActive, measurePoints]); // ------------------------------------------------------------------------- // Inset magnifier (lens) — renders magnified region at cursor in bottom-left @@ -1620,7 +1582,7 @@ function Show2D() { const lctx = lensCanvas.getContext("2d"); if (lctx) lctx.clearRect(0, 0, lensCanvas.width, lensCanvas.height); } - if (!showLens || lockDisplay || isGallery || !lensPos || !rawDataRef.current?.[0]) return; + if (!showLens || isGallery || !lensPos || !rawDataRef.current?.[0]) return; if (!lensCanvas) return; const ctx = lensCanvas.getContext("2d"); if (!ctx) return; @@ -1690,13 +1652,12 @@ function Show2D() { ctx.font = "10px monospace"; ctx.fillText(`${lensMag}×`, lx + 4, ly + lensSize - 4); ctx.restore(); - }, [showLens, lockDisplay, lensPos, isGallery, cmap, logScale, offscreenVersion, width, height, canvasH, themeColors, lensMag, lensDisplaySize, lensAnchor]); + }, [showLens, lensPos, isGallery, cmap, logScale, offscreenVersion, width, height, canvasH, themeColors, lensMag, lensDisplaySize, lensAnchor]); // ------------------------------------------------------------------------- // Auto-compute profile when profile_line is set (e.g. from Python) // ------------------------------------------------------------------------- React.useEffect(() => { - if (hideProfile) return; if (profilePoints.length === 2 && rawDataRef.current) { const p0 = profilePoints[0], p1 = profilePoints[1]; const allProfiles: (Float32Array | null)[] = []; @@ -1707,7 +1668,7 @@ function Show2D() { setProfileDataAll(allProfiles); if (!profileActive) setProfileActive(true); } - }, [profilePoints, dataVersion, hideProfile, profileActive]); + }, [profilePoints, dataVersion, profileActive]); // ------------------------------------------------------------------------- // Render sparkline for line profile @@ -1785,9 +1746,8 @@ function Show2D() { const dy = profilePoints[1].row - profilePoints[0].row; const distPx = Math.sqrt(dx * dx + dy * dy); if (pixelSize > 0) { - const distA = distPx * pixelSize; - if (distA >= 10) { totalDist = distA / 10; xUnit = "nm"; } - else { totalDist = distA; xUnit = "Å"; } + totalDist = distPx * pixelSize; + xUnit = pixelUnit; } else { totalDist = distPx; } @@ -2408,7 +2368,6 @@ function Show2D() { // Mouse Handlers for Zoom/Pan // ------------------------------------------------------------------------- const handleWheel = (e: React.WheelEvent, idx: number) => { - if (lockView) return; // In gallery mode, only allow zoom on the selected image (unless linked) if (isGallery && idx !== selectedIdx && !linkedZoom) return; e.preventDefault(); // Prevent page scroll when zooming @@ -2449,13 +2408,11 @@ function Show2D() { }; const handleDoubleClick = (idx: number) => { - if (lockView) return; setZoomState(idx, initialZoomState); }; // Reset view (zoom/pan only — preserves profile, FFT state, etc.) const handleResetAll = () => { - if (lockView) return; setZoomStates(new Map()); setLinkedZoomState(initialZoomState); setGalleryFftStates(new Map()); @@ -2467,14 +2424,12 @@ function Show2D() { // FFT zoom/pan handlers const handleFftWheel = (e: React.WheelEvent) => { - if (lockView) return; e.preventDefault(); // Prevent page scroll when zooming FFT const zoomFactor = e.deltaY > 0 ? 0.9 : 1.1; setFftZoom(Math.max(MIN_ZOOM, Math.min(MAX_ZOOM, fftZoom * zoomFactor))); }; const handleFftDoubleClick = () => { - if (lockView) return; setFftZoom(DEFAULT_FFT_ZOOM); setFftPanX(0); setFftPanY(0); @@ -2501,7 +2456,6 @@ function Show2D() { }; const handleFftMouseDown = (e: React.MouseEvent) => { - if (lockView) return; fftClickStartRef.current = { x: e.clientX, y: e.clientY }; setIsDraggingFftPan(true); setFftPanStart({ x: e.clientX, y: e.clientY, pX: fftPanX, pY: fftPanY }); @@ -2572,7 +2526,6 @@ function Show2D() { // Gallery FFT zoom/pan handlers (only selected image's FFT responds) const handleGalleryFftWheel = (e: React.WheelEvent, idx: number) => { - if (lockView) return; if (isGallery && idx !== selectedIdx && !linkedZoom) return; e.preventDefault(); // Prevent page scroll when zooming FFT const zs = getGalleryFftState(idx); @@ -2582,11 +2535,9 @@ function Show2D() { const handleGalleryFftMouseDown = (e: React.MouseEvent, idx: number) => { if (isGallery && idx !== selectedIdx) { - if (lockNavigation) return; setSelectedIdx(idx); return; // Select first, don't start panning } - if (lockView) return; const zs = getGalleryFftState(idx); setFftPanningIdx(idx); setIsDraggingFftPan(true); @@ -2710,13 +2661,12 @@ function Show2D() { const handleMouseDown = (e: React.MouseEvent, idx: number) => { const zs = getZoomState(idx); if (isGallery && idx !== selectedIdx) { - if (lockNavigation) return; setSelectedIdx(idx); // Continue to pan setup so click-drag on unselected panel pans immediately // (no double-click required to select first then drag). } // Check if click is on the lens inset — edge = resize, interior = drag - if (!lockDisplay && showLens && !isGallery && idx === 0) { + if (showLens && !isGallery && idx === 0) { const canvas = canvasRefs.current[0]; if (canvas) { const rect = canvas.getBoundingClientRect(); @@ -2741,7 +2691,7 @@ function Show2D() { } } clickStartRef.current = { x: e.clientX, y: e.clientY }; - if (profileActive && !lockProfile) { + if (profileActive) { const { imgCol, imgRow } = screenToImg(e, idx); if (profilePoints.length === 2) { const p0 = profilePoints[0]; @@ -2770,22 +2720,12 @@ function Show2D() { return; } } - if (!lockView) { - setIsDraggingPan(true); - setPanningIdx(idx); - setPanStart({ x: e.clientX, y: e.clientY, pX: zs.panX, pY: zs.panY }); - } + setIsDraggingPan(true); + setPanningIdx(idx); + setPanStart({ x: e.clientX, y: e.clientY, pX: zs.panX, pY: zs.panY }); return; } if (roiActive) { - if (lockRoi) { - if (!lockView) { - setIsDraggingPan(true); - setPanningIdx(idx); - setPanStart({ x: e.clientX, y: e.clientY, pX: zs.panX, pY: zs.panY }); - } - return; - } const { imgCol, imgRow } = screenToImg(e, idx); // Check resize handles on selected ROI first if (isNearResizeHandleInner(imgCol, imgRow)) { @@ -2823,7 +2763,6 @@ function Show2D() { } // Start panning (works in both ROI-active and normal modes) { - if (lockView) return; setIsDraggingPan(true); setPanningIdx(idx); setPanStart({ x: e.clientX, y: e.clientY, pX: zs.panX, pY: zs.panY }); @@ -2832,7 +2771,7 @@ function Show2D() { const handleMouseMove = (e: React.MouseEvent, idx: number) => { // Fast path: during pan drag, skip all cursor/hover/lens work — just update pan - if (isDraggingPan && panStart && panningIdx !== null && !lockView) { + if (isDraggingPan && panStart && panningIdx !== null) { const canvas = canvasRefs.current[idx]; if (!canvas || idx !== panningIdx) return; const rect = canvas.getBoundingClientRect(); @@ -2861,7 +2800,7 @@ function Show2D() { if (imgX >= 0 && imgX < width && imgY >= 0 && imgY < height) { const rawData = rawDataRef.current[idx]; if (rawData) setCursorInfo({ row: imgY, col: imgX, value: rawData[imgY * width + imgX] }); - if (!lockDisplay && showLens && !isGallery) setLensPos({ row: imgY, col: imgX }); + if (showLens && !isGallery) setLensPos({ row: imgY, col: imgX }); } else { setCursorInfo(null); // Don't clear lensPos — lens stays at last position when toggle is on @@ -2869,20 +2808,20 @@ function Show2D() { } // Lens drag - if (!lockDisplay && isDraggingLens && lensDragStartRef.current) { + if (isDraggingLens && lensDragStartRef.current) { const dx = e.clientX - lensDragStartRef.current.mx; const dy = e.clientY - lensDragStartRef.current.my; setLensAnchor({ x: lensDragStartRef.current.ax + dx, y: lensDragStartRef.current.ay + dy }); return; } // Lens resize drag - if (!lockDisplay && isResizingLens && lensResizeStartRef.current) { + if (isResizingLens && lensResizeStartRef.current) { const dy = e.clientY - lensResizeStartRef.current.my; setLensDisplaySize(Math.max(64, Math.min(256, lensResizeStartRef.current.startSize + dy))); return; } - if (profileActive && !lockProfile && profilePoints.length === 2) { + if (profileActive && profilePoints.length === 2) { const { imgCol, imgRow } = screenToImg(e, idx); const p0 = profilePoints[0]; const p1 = profilePoints[1]; @@ -2931,14 +2870,14 @@ function Show2D() { } // ROI resize drag (inner annular ring) - if (!lockRoi && isDraggingResizeInner && selectedRoi) { + if (isDraggingResizeInner && selectedRoi) { const { imgCol: ic, imgRow: ir } = screenToImg(e, idx); const newR = Math.sqrt((ic - selectedRoi.col) ** 2 + (ir - selectedRoi.row) ** 2); updateSelectedRoi({ radius_inner: Math.max(1, Math.min(selectedRoi.radius - 1, Math.round(newR))) }); return; } // ROI resize drag (outer) - if (!lockRoi && isDraggingResize && selectedRoi) { + if (isDraggingResize && selectedRoi) { const { imgCol: ic, imgRow: ir } = screenToImg(e, idx); const shape = selectedRoi.shape || "circle"; if (shape === "rectangle") { @@ -2958,12 +2897,12 @@ function Show2D() { return; } // ROI drag (move center) - if (!lockRoi && isDraggingROI) { + if (isDraggingROI) { updateROI(e, idx); return; } // Lens edge hover detection - if (!lockDisplay && showLens && !isGallery && canvas) { + if (showLens && !isGallery && canvas) { const rect = canvas.getBoundingClientRect(); const cssX = e.clientX - rect.left; const cssY = e.clientY - rect.top; @@ -2978,14 +2917,13 @@ function Show2D() { setIsHoveringLensEdge(false); } // Hover detection for resize handles (show cursor on any ROI edge) - if (roiActive && !lockRoi && !isDraggingPan) { + if (roiActive && !isDraggingPan) { const { imgCol: ic, imgRow: ir } = screenToImg(e, idx); setIsHoveringResizeInner(isNearResizeHandleInner(ic, ir)); setIsHoveringResize(isNearAnyEdge(ic, ir)); } // Panning - if (lockView) return; if (!isDraggingPan || !panStart || panningIdx === null) return; if (idx !== panningIdx) return; if (!canvas) return; @@ -3026,7 +2964,7 @@ function Show2D() { return; } // Detect click (vs drag) for profile mode - if (profileActive && !lockProfile && clickStartRef.current) { + if (profileActive && clickStartRef.current) { const dx = e.clientX - clickStartRef.current.x; const dy = e.clientY - clickStartRef.current.y; if (Math.sqrt(dx * dx + dy * dy) < 3) { @@ -3125,7 +3063,6 @@ function Show2D() { // ------------------------------------------------------------------------- // Copy to clipboard handler const handleCopy = React.useCallback(async () => { - if (lockExport) return; const canvas = canvasRefs.current[isGallery ? selectedIdx : 0]; if (!canvas) return; try { @@ -3136,11 +3073,10 @@ function Show2D() { // Fallback: download if clipboard API unavailable canvas.toBlob((b) => { if (b) downloadBlob(b, `show2d_${labels?.[selectedIdx] || "image"}.png`); }, "image/png"); } - }, [isGallery, selectedIdx, labels, lockExport]); + }, [isGallery, selectedIdx, labels]); // Export publication-quality figure with scale bar, colorbar, annotations const handleExportFigure = React.useCallback((withScaleBar: boolean, withColorbar: boolean) => { - if (lockExport) return; setExportAnchor(null); const idx = isGallery ? selectedIdx : 0; const rawData = rawDataRef.current?.[idx]; @@ -3229,11 +3165,10 @@ function Show2D() { }); canvasToPDF(figCanvas).then((blob) => downloadBlob(blob, `show2d_figure_${labels?.[selectedIdx] || "image"}.pdf`)); - }, [isGallery, selectedIdx, labels, width, height, cmap, logScale, autoContrast, imageDataRange, imageVminPct, imageVmaxPct, pixelSize, title, roiActive, roiList, profileActive, profilePoints, lockExport]); + }, [isGallery, selectedIdx, labels, width, height, cmap, logScale, autoContrast, imageDataRange, imageVminPct, imageVmaxPct, pixelSize, title, roiActive, roiList, profileActive, profilePoints]); // Export all variants (PNG + PDF) as zip const handleExportAll = React.useCallback(async () => { - if (lockExport) return; setExportAnchor(null); const idx = isGallery ? selectedIdx : 0; const rawData = rawDataRef.current?.[idx]; @@ -3353,12 +3288,11 @@ function Show2D() { const blob = await zip.generateAsync({ type: "blob" }); downloadBlob(blob, `${prefix}_all.zip`); - }, [isGallery, selectedIdx, labels, width, height, cmap, logScale, autoContrast, imageDataRange, imageVminPct, imageVmaxPct, pixelSize, title, roiActive, roiList, profileActive, profilePoints, widgetVersion, lockExport]); + }, [isGallery, selectedIdx, labels, width, height, cmap, logScale, autoContrast, imageDataRange, imageVminPct, imageVmaxPct, pixelSize, title, roiActive, roiList, profileActive, profilePoints, widgetVersion]); // Resize Handlers // ------------------------------------------------------------------------- const handleCanvasResizeStart = (e: React.MouseEvent) => { - if (lockView) return; e.stopPropagation(); e.preventDefault(); setIsResizingCanvas(true); @@ -3423,21 +3357,21 @@ function Show2D() { // ------------------------------------------------------------------------- const handleKeyDown = (e: React.KeyboardEvent) => { // Number keys 1-9 select gallery images (avoids arrow key conflicts with Jupyter) - if (!lockNavigation && isGallery && e.key >= "1" && e.key <= "9") { + if (isGallery && e.key >= "1" && e.key <= "9") { const idx = parseInt(e.key) - 1; if (idx < nImages) { e.preventDefault(); setSelectedIdx(idx); } return; } switch (e.key) { case "ArrowLeft": - if (!lockNavigation && isGallery) { e.preventDefault(); setSelectedIdx(Math.max(0, selectedIdx - 1)); } + if (isGallery) { e.preventDefault(); setSelectedIdx(Math.max(0, selectedIdx - 1)); } break; case "ArrowRight": - if (!lockNavigation && isGallery) { e.preventDefault(); setSelectedIdx(Math.min(nImages - 1, selectedIdx + 1)); } + if (isGallery) { e.preventDefault(); setSelectedIdx(Math.min(nImages - 1, selectedIdx + 1)); } break; case "r": case "R": - if (!lockView) handleResetAll(); + handleResetAll(); break; case "m": case "M": @@ -3456,7 +3390,7 @@ function Show2D() { } break; case "]": - if (!lockNavigation && !lockDisplay) { + { e.preventDefault(); const rIdx = isGallery ? selectedIdx : 0; const rots = [...(imageRotations || [])]; @@ -3466,7 +3400,7 @@ function Show2D() { } break; case "[": - if (!lockNavigation && !lockDisplay) { + { e.preventDefault(); const rIdx2 = isGallery ? selectedIdx : 0; const rots2 = [...(imageRotations || [])]; @@ -3477,7 +3411,7 @@ function Show2D() { break; case "Delete": case "Backspace": - if (!lockRoi && roiActive && roiSelectedIdx >= 0 && roiList && roiSelectedIdx < roiList.length) { + if (roiActive && roiSelectedIdx >= 0 && roiList && roiSelectedIdx < roiList.length) { e.preventDefault(); const newList = roiList.filter((_, i) => i !== roiSelectedIdx); setRoiList(newList); @@ -3493,12 +3427,12 @@ function Show2D() { const needsReset = getZoomState(isGallery ? selectedIdx : 0).zoom !== 1 || getZoomState(isGallery ? selectedIdx : 0).panX !== 0 || getZoomState(isGallery ? selectedIdx : 0).panY !== 0; const statsIdx = isGallery ? selectedIdx : 0; - // Calibrated cursor position - const calibratedUnit = pixelSize > 0 ? (Math.max(height, width) * pixelSize >= 10 ? "nm" : "Å") : ""; - const calibratedFactor = calibratedUnit === "nm" ? pixelSize / 10 : pixelSize; + // Calibrated cursor position - unit is whatever the user passed via sampling/units. + const calibratedUnit = pixelSize > 0 ? pixelUnit : ""; + const calibratedFactor = pixelSize; return ( - + {/* Main panel */} @@ -3514,14 +3448,13 @@ function Show2D() { { - if (lockDisplay) return; const ri = isGallery ? selectedIdx : 0; const rots = [...(imageRotations || [])]; while (rots.length <= ri) rots.push(0); rots[ri] = (rots[ri] + 3) % 4; setImageRotations(rots); }} - sx={{ ml: 0.5, color: themeColors.accent, cursor: lockDisplay ? "default" : "pointer", fontSize: "inherit", "&:hover": { opacity: lockDisplay ? 1 : 0.7 } }} + sx={{ ml: 0.5, color: themeColors.accent, cursor: "pointer", fontSize: "inherit", "&:hover": { opacity: 0.7 } }} > ({rk * 90}°) @@ -3537,29 +3470,20 @@ function Show2D() { Keyboard } theme={themeInfo.theme} /> - {/* Controls row: Profile, ROI, Lens, FFT, Export, Reset, Copy */} - {!hideProfile && ( + {( <> Profile: { - if (lockProfile) return; const on = e.target.checked; setProfileActive(on); if (on) { - if (!lockRoi) setRoiActive(false); + setRoiActive(false); } else { setProfilePoints([]); setProfileDataAll([]); @@ -3572,18 +3496,17 @@ function Show2D() { /> )} - {!hideRoi && !isGallery && ( + {!isGallery && ( <> ROI: { - if (lockRoi) return; const on = e.target.checked; setRoiActive(on); if (on) { - if (!lockProfile) setProfileActive(false); + setProfileActive(false); setProfilePoints([]); setProfileDataAll([]); setHoveredProfileEndpoint(null); @@ -3597,7 +3520,7 @@ function Show2D() { /> )} - {!hideDisplay && ( + {( <> {!isGallery && ( <> @@ -3605,7 +3528,6 @@ function Show2D() { { - if (lockDisplay) return; if (!showLens) { setShowLens(true); setLensPos({ row: Math.floor(height / 2), col: Math.floor(width / 2) }); @@ -3614,7 +3536,7 @@ function Show2D() { setLensPos(null); } }} - disabled={lockDisplay} + size="small" sx={switchStyles.small} /> @@ -3624,14 +3546,13 @@ function Show2D() { { - if (lockDisplay) return; const on = e.target.checked; if (on && width * height > 2048 * 2048) { console.warn(`Show2D: FFT on ${width}×${height} image (${(width * height / 1e6).toFixed(1)}M pixels) may be slow`); } setShowFft(on); }} - disabled={lockDisplay} + size="small" sx={switchStyles.small} /> @@ -3641,25 +3562,25 @@ function Show2D() { {nImages === 2 && ( <> Diff: - { if (!lockDisplay) setDiffMode(!diffMode); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setDiffMode(!diffMode); }} size="small" sx={switchStyles.small} /> )} )} - {!hideView && ( - + {( + )} - {!hideExport && ( + {( <> - + setExportAnchor(null)} anchorOrigin={{ vertical: "bottom", horizontal: "left" }} transformOrigin={{ vertical: "top", horizontal: "left" }} sx={{ zIndex: 9999 }}> - handleExportFigure(true, true)} sx={{ fontSize: 12 }}>PDF + scalebar + colorbar - handleExportFigure(true, false)} sx={{ fontSize: 12 }}>PDF + scalebar - handleExportFigure(false, false)} sx={{ fontSize: 12 }}>PDF - All (PNG + PDF) + handleExportFigure(true, true)} sx={{ fontSize: 12 }}>PDF + scalebar + colorbar + handleExportFigure(true, false)} sx={{ fontSize: 12 }}>PDF + scalebar + handleExportFigure(false, false)} sx={{ fontSize: 12 }}>PDF + All (PNG + PDF) - + )} @@ -3668,7 +3589,7 @@ function Show2D() { /* Gallery mode */ {Array.from({ length: nImages }).map((_, i) => ( - + { imageContainerRefs.current[i] = el; }} sx={{ position: "relative", bgcolor: "#000", border: `2px solid ${i === selectedIdx ? themeColors.accent : themeColors.border}`, borderRadius: 0, width: canvasW, height: canvasH }} @@ -3689,8 +3610,8 @@ function Show2D() { width={Math.round(canvasW * DPR)} height={Math.round(canvasH * DPR)} style={{ position: "absolute", top: 0, left: 0, width: canvasW, height: canvasH, pointerEvents: "none" }} /> - {!hideView && ( - + {( + )} @@ -3700,13 +3621,12 @@ function Show2D() { component="span" onClick={(e: React.MouseEvent) => { e.stopPropagation(); - if (lockDisplay) return; const rots = [...(imageRotations || [])]; while (rots.length <= i) rots.push(0); rots[i] = (rots[i] + 3) % 4; setImageRotations(rots); }} - sx={{ ml: 0.5, color: themeColors.accent, cursor: lockDisplay ? "default" : "pointer", "&:hover": { opacity: lockDisplay ? 1 : 0.7 } }} + sx={{ ml: 0.5, color: themeColors.accent, cursor: "pointer", "&:hover": { opacity: 0.7 } }} > ({(imageRotations[i] % 4) * 90}°) @@ -3715,7 +3635,7 @@ function Show2D() { {effectiveShowFft && ( { fftContainerRefs.current[i] = el; }} - sx={{ mt: 0.5, position: "relative", border: `2px solid ${i === selectedIdx ? themeColors.accent : themeColors.border}`, borderRadius: 0, bgcolor: "#000", cursor: lockView ? "default" : "grab" }} + sx={{ mt: 0.5, position: "relative", border: `2px solid ${i === selectedIdx ? themeColors.accent : themeColors.border}`, borderRadius: 0, bgcolor: "#000", cursor: "grab" }} onWheel={(i === selectedIdx || linkedZoom) ? (e) => handleGalleryFftWheel(e, i) : undefined} onDoubleClick={() => setGalleryFftState(i, { zoom: DEFAULT_FFT_ZOOM, panX: 0, panY: 0 })} onMouseDown={(e) => handleGalleryFftMouseDown(e, i)} @@ -3796,15 +3716,15 @@ function Show2D() { )} - {!hideView && ( - + {( + )} )} {/* Stats bar - right below canvas (Show3D style) */} - {!hideStats && showStats && ( - + {showStats && ( + {isGallery && ( {labels?.[statsIdx] || `#${statsIdx + 1}`} )} @@ -3824,32 +3744,32 @@ function Show2D() { {/* Gallery FFT Controls - below gallery grid */} {effectiveShowFft && isGallery && ( - - + + FFT Scale: - setFftScaleMode(e.target.value as "linear" | "log" | "power")} size="small" sx={{ ...themedSelect, minWidth: 50, fontSize: 10 }} MenuProps={themedMenuProps}> Lin Log Pow Auto: - { if (!lockDisplay) setFftAuto(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setFftAuto(e.target.checked); }} size="small" sx={switchStyles.small} /> {roiFftActive && fftCropDims && ( <> Win: - { if (!lockDisplay) setFftWindow(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setFftWindow(e.target.checked); }} size="small" sx={switchStyles.small} /> )} Color: - setFftColormap(String(e.target.value))} size="small" sx={{ ...themedSelect, minWidth: 65, fontSize: 10 }} MenuProps={themedMenuProps}> {COLORMAP_NAMES.map((name) => ({name.charAt(0).toUpperCase() + name.slice(1)}))} - {!hideHistogram && ( - + {( + {fftHistogramData && ( - { if (!lockHistogram) { setFftVminPct(min); setFftVmaxPct(max); } }} width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} dataMin={fftDataRange.min} dataMax={fftDataRange.max} /> + { setFftVminPct(min); setFftVmaxPct(max); }} width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} dataMin={fftDataRange.min} dataMax={fftDataRange.max} /> )} )} @@ -3857,7 +3777,7 @@ function Show2D() { )} {/* Line profile sparkline — always reserve space when profile is active */} - {!hideProfile && profileActive && ( + {profileActive && (
{ - if (lockProfile) return; e.preventDefault(); setIsResizingProfile(true); setProfileResizeStart({ y: e.clientY, height: profileHeight }); }} - style={{ width: profileCanvasWidth, height: 4, cursor: lockProfile ? "default" : "ns-resize", borderLeft: `1px solid ${themeColors.border}`, borderRight: `1px solid ${themeColors.border}`, borderBottom: `1px solid ${themeColors.border}`, background: `linear-gradient(to bottom, ${themeColors.border}, transparent)`, opacity: lockProfile ? 0.5 : 1, pointerEvents: lockProfile ? "none" : "auto" }} + style={{ width: profileCanvasWidth, height: 4, cursor: "ns-resize", borderLeft: `1px solid ${themeColors.border}`, borderRight: `1px solid ${themeColors.border}`, borderBottom: `1px solid ${themeColors.border}`, background: `linear-gradient(to bottom, ${themeColors.border}, transparent)`, opacity: 1, pointerEvents: "auto" }} /> )} @@ -3882,51 +3801,51 @@ function Show2D() { {/* Top: control rows + histogram side by side */} - + {/* Row 1: Scale + Color */} - {!hideDisplay && ( - + {( + Scale: - setLogScale(e.target.value === "log")} size="small" sx={{ ...themedSelect, minWidth: 45 }} MenuProps={themedMenuProps}> Lin Log Color: - setCmap(e.target.value)} MenuProps={themedMenuProps} sx={{ ...themedSelect, minWidth: 60 }}> {COLORMAP_NAMES.map((name) => ({name.charAt(0).toUpperCase() + name.slice(1)}))} {!isGallery && ( <> Colorbar: - { if (!lockDisplay) setShowColorbar(!showColorbar); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setShowColorbar(!showColorbar); }} size="small" sx={switchStyles.small} /> )} )} {/* Row 2: Auto + Lens settings + Link Zoom (gallery) + zoom indicator */} - {!hideDisplay && ( - + {( + Auto: - { if (!lockDisplay) setAutoContrast(!autoContrast); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setAutoContrast(!autoContrast); }} size="small" sx={switchStyles.small} /> Smooth: - { if (!lockDisplay) setSmooth(!smooth); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setSmooth(!smooth); }} size="small" sx={switchStyles.small} /> {!isGallery && showLens && ( <> Lens {lensMag}× - setLensMag(v as number)} size="small" sx={{ ...sliderStyles.small, width: 35 }} /> + setLensMag(v as number)} size="small" sx={{ ...sliderStyles.small, width: 35 }} /> {lensDisplaySize}px - setLensDisplaySize(v as number)} size="small" sx={{ ...sliderStyles.small, width: 35 }} /> + setLensDisplaySize(v as number)} size="small" sx={{ ...sliderStyles.small, width: 35 }} /> )} {isGallery && ( <> Link: Zoom - { if (!lockDisplay) setLinkedZoom(!linkedZoom); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setLinkedZoom(!linkedZoom); }} size="small" sx={switchStyles.small} /> Pan - { if (!lockDisplay) setLinkPan(!linkPan); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setLinkPan(!linkPan); }} size="small" sx={switchStyles.small} /> Contrast - { if (!lockDisplay) setLinkedContrast(!linkedContrast); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setLinkedContrast(!linkedContrast); }} size="small" sx={switchStyles.small} /> )} {getZoomState(isGallery ? selectedIdx : 0).zoom !== 1 && ( @@ -3935,30 +3854,33 @@ function Show2D() { )} - {/* Right: Histogram aligned to the two rows. When unlinked + gallery: stack one per image. */} - {!hideHistogram && (imageHistogramData || imageHistogramBins) && ( - + {/* Right: histograms. Unlinked + gallery → grid matching gallery layout + (same effectiveNcols × rows). Linked or single image → one histogram. */} + {(imageHistogramData || imageHistogramBins) && ( + {(!linkedContrast && isGallery && rawDataRef.current) ? ( - Array.from({ length: nImages }).map((_, i) => { - const cs = contrastStates.get(i) || { vminPct: 0, vmaxPct: 100 }; - const raw = rawDataRef.current?.[i] || null; - return ( - { if (!lockHistogram) setContrastState(i, { vminPct: min, vmaxPct: max }); }} - width={110} height={36} theme={themeInfo.theme === "dark" ? "dark" : "light"} - dataMin={dataRangesRef.current[i]?.min ?? imageDataRange.min} - dataMax={dataRangesRef.current[i]?.max ?? imageDataRange.max} /> - ); - }) + + {Array.from({ length: nImages }).map((_, i) => { + const cs = contrastStates.get(i) || { vminPct: 0, vmaxPct: 100 }; + const raw = rawDataRef.current?.[i] || null; + return ( + { setContrastState(i, { vminPct: min, vmaxPct: max }); }} + width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} + dataMin={dataRangesRef.current[i]?.min ?? imageDataRange.min} + dataMax={dataRangesRef.current[i]?.max ?? imageDataRange.max} /> + ); + })} + ) : ( - { if (!lockHistogram) setContrastState(activeContrastIdx, { vminPct: min, vmaxPct: max }); }} width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} dataMin={traitVmin != null && traitVmax != null ? (logScale ? Math.log1p(Math.max(traitVmin, 0)) : traitVmin) : imageDataRange.min} dataMax={traitVmin != null && traitVmax != null ? (logScale ? Math.log1p(Math.max(traitVmax, 0)) : traitVmax) : imageDataRange.max} /> + { setContrastState(activeContrastIdx, { vminPct: min, vmaxPct: max }); }} width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} dataMin={traitVmin != null && traitVmax != null ? (logScale ? Math.log1p(Math.max(traitVmin, 0)) : traitVmin) : imageDataRange.min} dataMax={traitVmin != null && traitVmax != null ? (logScale ? Math.log1p(Math.max(traitVmax, 0)) : traitVmax) : imageDataRange.max} /> )} )} {/* ROI Section (own box, below control rows) */} - {!hideRoi && roiActive && ( - + {roiActive && ( + {/* ROI: shape + ADD + CLEAR */} ROI: @@ -4083,18 +4005,18 @@ function Show2D() { ROI FFT ({fftCropDims.cropWidth}×{fftCropDims.cropHeight}) ) : } - {!hideView && ( - + {( + )} @@ -4106,12 +4028,12 @@ function Show2D() { )} - {!hideView && ( - + {( + )} {/* FFT Stats Bar */} - {!hideStats && fftStats && fftStats.length === 4 && ( + {fftStats && fftStats.length === 4 && ( Mean {formatNumber(fftStats[0])} Min {formatNumber(fftStats[1])} @@ -4134,30 +4056,30 @@ function Show2D() { {/* FFT Controls - two rows + histogram (matching main panel layout) */} - + {/* Row 1: Scale + Color + Colorbar */} - + Scale: - setFftScaleMode(e.target.value as "linear" | "log" | "power")} size="small" sx={{ ...themedSelect, minWidth: 50, fontSize: 10 }} MenuProps={themedMenuProps}> Lin Log Pow Color: - setFftColormap(String(e.target.value))} size="small" sx={{ ...themedSelect, minWidth: 65, fontSize: 10 }} MenuProps={themedMenuProps}> {COLORMAP_NAMES.map((name) => ({name.charAt(0).toUpperCase() + name.slice(1)}))} Colorbar: - { if (!lockDisplay) setFftShowColorbar(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setFftShowColorbar(e.target.checked); }} size="small" sx={switchStyles.small} /> {/* Row 2: Auto + zoom indicator */} - + Auto: - { if (!lockDisplay) setFftAuto(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setFftAuto(e.target.checked); }} size="small" sx={switchStyles.small} /> {fftCropDims && ( <> Win: - { if (!lockDisplay) setFftWindow(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> + { setFftWindow(e.target.checked); }} size="small" sx={switchStyles.small} /> )} {fftZoom !== DEFAULT_FFT_ZOOM && ( @@ -4166,10 +4088,10 @@ function Show2D() { {/* Right: FFT Histogram */} - {!hideHistogram && ( - + {( + {fftHistogramData && ( - { if (!lockHistogram) { setFftVminPct(min); setFftVmaxPct(max); } }} width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} dataMin={fftDataRange.min} dataMax={fftDataRange.max} /> + { setFftVminPct(min); setFftVmaxPct(max); }} width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} dataMin={fftDataRange.min} dataMax={fftDataRange.max} /> )} )} diff --git a/widget/js/show2d/show2d.css b/widget/js/show2d/show2d.css deleted file mode 100644 index 0e285789..00000000 --- a/widget/js/show2d/show2d.css +++ /dev/null @@ -1,9 +0,0 @@ -/* show2d.css - Minimal CSS for Show2D */ - -.show2d-root { - font-family: -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, sans-serif; -} - -.show2d-root canvas { - display: block; -} diff --git a/widget/js/show4dstem/index.tsx b/widget/js/show4dstem/index.tsx index 8ece614d..2a78455b 100644 --- a/widget/js/show4dstem/index.tsx +++ b/widget/js/show4dstem/index.tsx @@ -18,16 +18,12 @@ import StopIcon from "@mui/icons-material/Stop"; import FastRewindIcon from "@mui/icons-material/FastRewind"; import FastForwardIcon from "@mui/icons-material/FastForward"; import JSZip from "jszip"; -import "./styles.css"; import { useTheme } from "../theme"; import { COLORMAPS, applyColormap, renderToOffscreen } from "../colormaps"; -import { WebGPUFFT, getWebGPUFFT, fft2d, fftshift, autoEnhanceFFT, nextPow2, applyHannWindow2D } from "../webgpu-fft"; -import { drawScaleBarHiDPI, drawColorbar, roundToNiceValue, exportFigure, canvasToPDF } from "../scalebar"; -import { findDataRange, sliderRange, computeStats, applyLogScale } from "../stats"; +import { WebGPUFFT, getWebGPUFFT, fft2d, fftshift, autoEnhanceFFT, nextPow2, applyHannWindow2D } from "../fft"; +import { drawScaleBarHiDPI, drawColorbar, roundToNiceValue, exportFigure, canvasToPDF } from "../figure"; +import { findDataRange, sliderRange, computeStats, applyLogScale, computeHistogramFromBytes, percentileClip } from "../stats"; import { downloadBlob, formatNumber, downloadDataView } from "../format"; -import { computeHistogramFromBytes } from "../histogram"; -import { ControlCustomizer } from "../control-customizer"; -import { computeToolVisibility } from "../tool-parity"; const MIN_ZOOM = 0.5; const MAX_ZOOM = 10; @@ -132,7 +128,7 @@ const compactButton = { }, }; -// Control row style - bordered container for each row +// Control row style — bordered container per row. const controlRow = { display: "flex", alignItems: "center", @@ -961,7 +957,9 @@ function Show4DSTEM() { const [roiCenterCol, setRoiCenterCol] = useModelState("roi_center_col"); const [roiCenterRow, setRoiCenterRow] = useModelState("roi_center_row"); const [pixelSize] = useModelState("pixel_size"); + const [pixelUnit] = useModelState("pixel_unit"); const [kPixelSize] = useModelState("k_pixel_size"); + const [kPixelUnit] = useModelState("k_pixel_unit"); const [kCalibrated] = useModelState("k_calibrated"); const [widgetVersion] = useModelState("widget_version"); const [title] = useModelState("title"); @@ -981,8 +979,9 @@ function Show4DSTEM() { const [dpGlobalMax] = useModelState("dp_global_max"); // VI min/max for normalization (from Python) - const [viDataMin] = useModelState("vi_data_min"); - const [viDataMax] = useModelState("vi_data_max"); + // viDataMin/viDataMax are derived JS-side from virtual_image_bytes (computed below). + // Keeping them out of Python traits avoids a comm-message ordering race where + // bytes from click N arrive with min/max from click N-1. // Detector calibration (for presets) const [bfRadius] = useModelState("bf_radius"); @@ -1020,6 +1019,26 @@ function Show4DSTEM() { const [localPosRow, setLocalPosRow] = React.useState(posRow); const [localPosCol, setLocalPosCol] = React.useState(posCol); const [isDraggingDP, setIsDraggingDP] = React.useState(false); + // rAF coalescing for ROI drag: collapse rapid mousemove events into ≤1 + // Python comm message per animation frame. Without this, drag fires 60+ + // events/sec at >100ms Python compute each → queue piles up → laggy UX. + const roiCenterPendingRef = React.useRef<[number, number] | null>(null); + const roiCenterRafRef = React.useRef(null); + const flushRoiCenter = React.useCallback(() => { + if (roiCenterPendingRef.current) { + const [r, c] = roiCenterPendingRef.current; + model.set("roi_center", [r, c]); + model.save_changes(); + roiCenterPendingRef.current = null; + } + roiCenterRafRef.current = null; + }, [model]); + const queueRoiCenter = React.useCallback((row: number, col: number) => { + roiCenterPendingRef.current = [row, col]; + if (roiCenterRafRef.current === null) { + roiCenterRafRef.current = requestAnimationFrame(flushRoiCenter); + } + }, [flushRoiCenter]); const [isDraggingVI, setIsDraggingVI] = React.useState(false); const [isDraggingFFT, setIsDraggingFFT] = React.useState(false); const [fftDragStart, setFftDragStart] = React.useState<{ x: number, y: number, panX: number, panY: number } | null>(null); @@ -1046,11 +1065,14 @@ function Show4DSTEM() { const [traitDpVmax] = useModelState("dp_vmax"); const [traitViVmin] = useModelState("vi_vmin"); const [traitViVmax] = useModelState("vi_vmax"); - // Scale mode: "linear" | "log" | "power" - const [dpScaleMode, setDpScaleMode] = useModelState<"linear" | "log" | "power">("dp_scale_mode"); - const [dpPowerExp] = useModelState("dp_power_exp"); - const [viScaleMode, setViScaleMode] = useModelState<"linear" | "log" | "power">("vi_scale_mode"); - const [viPowerExp] = useModelState("vi_power_exp"); + // Scale mode: "linear" | "log" + const [dpScaleMode, setDpScaleMode] = useModelState<"linear" | "log">("dp_scale_mode"); + const [viScaleMode, setViScaleMode] = useModelState<"linear" | "log">("vi_scale_mode"); + // VI auto-contrast (1st/99th percentile clip) + Smooth (CSS bilinear blit). + // DP doesn't need them — Bragg spots read best with the slider's percentile + // range and nearest-neighbor blit. + const [viAutoContrast, setViAutoContrast] = useModelState("vi_auto_contrast"); + const [viSmooth, setViSmooth] = useModelState("vi_smooth"); // VI ROI state (real-space region selection for summed DP) - synced with Python const [viRoiMode, setViRoiMode] = useModelState("vi_roi_mode"); @@ -1062,46 +1084,18 @@ function Show4DSTEM() { // Local VI ROI center for smooth dragging const [localViRoiCenterRow, setLocalViRoiCenterRow] = React.useState(viRoiCenterRow || 0); const [localViRoiCenterCol, setLocalViRoiCenterCol] = React.useState(viRoiCenterCol || 0); - const [summedDpBytes] = useModelState("summed_dp_bytes"); - const [summedDpCount] = useModelState("summed_dp_count"); - const [dpStats] = useModelState("dp_stats"); // [mean, min, max, std] - const [viStats] = useModelState("vi_stats"); // [mean, min, max, std] + const [viRoiDpBytes] = useModelState("vi_roi_dp_bytes"); + const [viRoiReduce, setViRoiReduce] = useModelState("vi_roi_reduce"); + // dp_stats are computed in JS from frameBytes (Python side no longer + // syncs a dp_stats trait — saves 4 trait sync round-trips per click). + const [viStats, setViStats] = React.useState([0, 0, 0, 0]); + const [viDataMin, setViDataMin] = React.useState(0); + const [viDataMax, setViDataMax] = React.useState(1); const [showFft, setShowFft] = useModelState("show_fft"); const [fftWindow, setFftWindow] = useModelState("fft_window"); - const [disabledTools, setDisabledTools] = useModelState("disabled_tools"); - const [hiddenTools, setHiddenTools] = useModelState("hidden_tools"); const [showControls] = useModelState("show_controls"); - const toolVisibility = React.useMemo( - () => computeToolVisibility("Show4DSTEM", disabledTools, hiddenTools), - [disabledTools, hiddenTools], - ); - - const hideDisplay = toolVisibility.isHidden("display"); - const hideHistogram = toolVisibility.isHidden("histogram"); - const hideStats = toolVisibility.isHidden("stats"); - const hidePlayback = toolVisibility.isHidden("playback"); - const hideView = toolVisibility.isHidden("view"); - const hideExport = toolVisibility.isHidden("export"); - const hideRoi = toolVisibility.isHidden("roi"); - const hideProfile = toolVisibility.isHidden("profile"); - const hideVirtual = toolVisibility.isHidden("virtual"); - const hideFrame = toolVisibility.isHidden("frame"); - const hideFft = toolVisibility.isHidden("fft") || hideVirtual; - - const lockDisplay = toolVisibility.isLocked("display"); - const lockHistogram = toolVisibility.isLocked("histogram"); - const lockStats = toolVisibility.isLocked("stats"); - const lockNavigation = toolVisibility.isLocked("navigation"); - const lockPlayback = toolVisibility.isLocked("playback"); - const lockView = toolVisibility.isLocked("view"); - const lockExport = toolVisibility.isLocked("export"); - const lockRoi = toolVisibility.isLocked("roi"); - const lockProfile = toolVisibility.isLocked("profile"); - const lockVirtual = toolVisibility.isLocked("virtual"); - const lockFrame = toolVisibility.isLocked("frame"); - const lockFft = toolVisibility.isLocked("fft") || lockVirtual; - const effectiveShowFft = showFft && !hideFft; + const effectiveShowFft = showFft; // ROI FFT state (VI ROI crops virtual image for FFT) const [fftCropDims, setFftCropDims] = React.useState<{ cropWidth: number; cropHeight: number; fftWidth: number; fftHeight: number } | null>(null); @@ -1182,6 +1176,10 @@ function Show4DSTEM() { const [dpHistogramData, setDpHistogramData] = React.useState(null); const [viHistogramData, setViHistogramData] = React.useState(null); + // DP stats computed JS-side from frame_bytes (was Python trait pre-refactor; + // moving to JS skips 4 sync trait round-trips per scan-position click). + const [dpStats, setDpStats] = React.useState([0, 0, 0, 0]); + // Parse DP frame bytes for histogram (float32 now) React.useEffect(() => { if (!frameBytes) return; @@ -1192,21 +1190,20 @@ function Show4DSTEM() { rawDpDataRef.current = new Float32Array(rawData.length); } rawDpDataRef.current.set(rawData); + // Compute stats JS-side (replaces removed Python dp_stats trait) + const s = computeStats(rawData); + setDpStats([s.mean, s.min, s.max, s.std]); // Apply scale transformation for histogram display const scaledData = new Float32Array(rawData.length); if (dpScaleMode === "log") { for (let i = 0; i < rawData.length; i++) { scaledData[i] = Math.log1p(Math.max(0, rawData[i])); } - } else if (dpScaleMode === "power") { - for (let i = 0; i < rawData.length; i++) { - scaledData[i] = Math.pow(Math.max(0, rawData[i]), dpPowerExp); - } } else { scaledData.set(rawData); } setDpHistogramData(scaledData); - }, [frameBytes, dpScaleMode, dpPowerExp]); + }, [frameBytes, dpScaleMode]); // GPU FFT state const gpuFFTRef = React.useRef(null); @@ -1295,8 +1292,7 @@ function Show4DSTEM() { const [fftZoom, setFftZoom] = React.useState(1); const [fftPanX, setFftPanX] = React.useState(0); const [fftPanY, setFftPanY] = React.useState(0); - const [fftScaleMode, setFftScaleMode] = useModelState<"linear" | "log" | "power">("fft_scale_mode"); - const [fftPowerExp] = useModelState("fft_power_exp"); + const [fftScaleMode, setFftScaleMode] = useModelState<"linear" | "log">("fft_scale_mode"); const [fftColormap, setFftColormap] = useModelState("fft_colormap"); const [fftAuto, setFftAuto] = useModelState("fft_auto"); const [fftVminPct, setFftVminPct] = useModelState("fft_vmin_pct"); @@ -1330,52 +1326,42 @@ function Show4DSTEM() { switch (e.key) { case "ArrowUp": - if (!lockNavigation) { - setPosRow(Math.max(0, posRow - step)); - handled = true; - } + setPosRow(Math.max(0, posRow - step)); + handled = true; break; case "ArrowDown": - if (!lockNavigation) { - setPosRow(Math.min(shapeRows - 1, posRow + step)); - handled = true; - } + setPosRow(Math.min(shapeRows - 1, posRow + step)); + handled = true; break; case "ArrowLeft": - if (!lockNavigation) { - setPosCol(Math.max(0, posCol - step)); - handled = true; - } + setPosCol(Math.max(0, posCol - step)); + handled = true; break; case "ArrowRight": - if (!lockNavigation) { - setPosCol(Math.min(shapeCols - 1, posCol + step)); - handled = true; - } + setPosCol(Math.min(shapeCols - 1, posCol + step)); + handled = true; break; case " ": // Space bar - if (!lockPlayback && pathLength > 0) { + if (pathLength > 0) { setPathPlaying(!pathPlaying); handled = true; } break; case "r": case "R": - if (!lockView) { - setDpZoom(1); setDpPanX(0); setDpPanY(0); - setViZoom(1); setViPanX(0); setViPanY(0); - setFftZoom(1); setFftPanX(0); setFftPanY(0); - handled = true; - } + setDpZoom(1); setDpPanX(0); setDpPanY(0); + setViZoom(1); setViPanX(0); setViPanY(0); + setFftZoom(1); setFftPanX(0); setFftPanY(0); + handled = true; break; case "[": - if (!lockPlayback && !lockFrame && nFrames > 1) { + if (nFrames > 1) { setFrameIdx(Math.max(0, frameIdx - 1)); handled = true; } break; case "]": - if (!lockPlayback && !lockFrame && nFrames > 1) { + if (nFrames > 1) { setFrameIdx(Math.min(nFrames - 1, frameIdx + 1)); handled = true; } @@ -1391,53 +1377,10 @@ function Show4DSTEM() { e.stopPropagation(); } }, [ - frameIdx, isTypingTarget, lockFrame, lockNavigation, lockPlayback, lockView, nFrames, pathLength, + frameIdx, isTypingTarget, nFrames, pathLength, pathPlaying, posCol, posRow, setFrameIdx, setPathPlaying, setPosCol, setPosRow, shapeCols, shapeRows, ]); - React.useEffect(() => { - if (hideFft && showFft) { - setShowFft(false); - } - }, [hideFft, showFft, setShowFft]); - - React.useEffect(() => { - if (lockPlayback && pathPlaying) { - setPathPlaying(false); - } - }, [lockPlayback, pathPlaying, setPathPlaying]); - - React.useEffect(() => { - if ((lockPlayback || lockFrame) && framePlaying) { - setFramePlaying(false); - } - }, [lockFrame, lockPlayback, framePlaying, setFramePlaying]); - - React.useEffect(() => { - if (hideRoi) { - if (roiMode !== "point") setRoiMode("point"); - if (viRoiMode !== "off") setViRoiMode("off"); - } - }, [hideRoi, roiMode, viRoiMode, setRoiMode, setViRoiMode]); - - React.useEffect(() => { - if (hideProfile) { - if (profileActive) setProfileActive(false); - if (viProfileActive) setViProfileActive(false); - if (profileLine.length > 0) setProfileLine([]); - if (profileData) setProfileData(null); - if (viProfilePoints.length > 0) setViProfilePoints([]); - if (viProfileData) setViProfileData(null); - setHoveredDpProfileEndpoint(null); - setIsHoveringDpProfileLine(false); - setHoveredViProfileEndpoint(null); - setIsHoveringViProfileLine(false); - } - }, [ - hideProfile, profileActive, profileLine, profileData, setProfileLine, viProfileActive, - viProfilePoints, viProfileData, - ]); - // Sync local state React.useEffect(() => { if (!isDraggingDP && !isDraggingResize) { setLocalKCol(roiCenterCol); setLocalKRow(roiCenterRow); } @@ -1524,28 +1467,33 @@ function Show4DSTEM() { } rawViDataRef.current.set(rawData); + // Compute stats + min/max JS-side (replaces removed Python vi_stats / vi_data_min / vi_data_max traits). + // Python sending bytes + 4 separate stat traits caused a comm-message ordering race on rapid + // preset clicks: bytes from click N could arrive with min/max from click N-1, normalizing + // the colormap to the wrong range and producing a uniform-color VI flash. + const s = computeStats(rawData); + setViStats([s.mean, s.min, s.max, s.std]); + setViDataMin(s.min); + setViDataMax(s.max); + // Apply scale transformation for histogram display const scaledData = new Float32Array(numFloats); if (viScaleMode === "log") { for (let i = 0; i < numFloats; i++) { scaledData[i] = Math.log1p(Math.max(0, rawData[i])); } - } else if (viScaleMode === "power") { - for (let i = 0; i < numFloats; i++) { - scaledData[i] = Math.pow(Math.max(0, rawData[i]), viPowerExp); - } } else { scaledData.set(rawData); } setViHistogramData(scaledData); - }, [virtualImageBytes, viScaleMode, viPowerExp]); + }, [virtualImageBytes, viScaleMode]); // Render DP with zoom (use summed DP when VI ROI is active) // Expensive: colormap + data processing → cached offscreen canvas React.useEffect(() => { // Determine which bytes to display: summed DP (if VI ROI active) or single frame - const usesSummedDp = viRoiMode && viRoiMode !== "off" && summedDpBytes && summedDpBytes.byteLength > 0; - const sourceBytes = usesSummedDp ? summedDpBytes : frameBytes; + const usesViRoiDp = viRoiMode && viRoiMode !== "off" && viRoiDpBytes && viRoiDpBytes.byteLength > 0; + const sourceBytes = usesViRoiDp ? viRoiDpBytes : frameBytes; if (!sourceBytes) return; const lut = COLORMAPS[dpColormap] || COLORMAPS.inferno; @@ -1558,27 +1506,17 @@ function Show4DSTEM() { for (let i = 0; i < rawData.length; i++) { scaled[i] = Math.log1p(Math.max(0, rawData[i])); } - } else if (dpScaleMode === "power") { - scaled = new Float32Array(rawData.length); - for (let i = 0; i < rawData.length; i++) { - scaled[i] = Math.pow(Math.max(0, rawData[i]), dpPowerExp); - } } else { scaled = rawData; } - // Compute actual min/max of scaled data for normalization const { min: dataMin, max: dataMax } = findDataRange(scaled); - // Apply absolute bounds or percentile clipping let vmin: number, vmax: number; if (traitDpVmin != null && traitDpVmax != null) { if (dpScaleMode === "log") { vmin = Math.log1p(Math.max(traitDpVmin, 0)); vmax = Math.log1p(Math.max(traitDpVmax, 0)); - } else if (dpScaleMode === "power") { - vmin = Math.pow(Math.max(traitDpVmin, 0), dpPowerExp); - vmax = Math.pow(Math.max(traitDpVmax, 0), dpPowerExp); } else { vmin = traitDpVmin; vmax = traitDpVmax; @@ -1612,7 +1550,7 @@ function Show4DSTEM() { dpColorbarVminRef.current = vmin; dpColorbarVmaxRef.current = vmax; setDpOffscreenVersion(v => v + 1); - }, [frameBytes, summedDpBytes, viRoiMode, detRows, detCols, dpColormap, dpVminPct, dpVmaxPct, dpScaleMode, dpPowerExp, traitDpVmin, traitDpVmax]); + }, [frameBytes, viRoiDpBytes, viRoiMode, detRows, detCols, dpColormap, dpVminPct, dpVmaxPct, dpScaleMode, traitDpVmin, traitDpVmax]); // Cheap: zoom/pan redraw — just drawImage from cached offscreen // useLayoutEffect prevents black flash when canvas dimensions change (resize) @@ -1649,41 +1587,23 @@ function Show4DSTEM() { const height = shapeRows; const filtered = rawVirtualImageRef.current; - // Apply scale transformation first let scaled = filtered; if (viScaleMode === "log") { scaled = new Float32Array(filtered.length); for (let i = 0; i < filtered.length; i++) { scaled[i] = Math.log1p(Math.max(0, filtered[i])); } - } else if (viScaleMode === "power") { - scaled = new Float32Array(filtered.length); - for (let i = 0; i < filtered.length; i++) { - scaled[i] = Math.pow(Math.max(0, filtered[i]), viPowerExp); - } } - // Use Python's pre-computed min/max when valid, fallback to computing from data - let dataMin: number, dataMax: number; - const hasValidMinMax = viDataMin !== undefined && viDataMax !== undefined && viDataMax > viDataMin; - if (hasValidMinMax) { - // Apply scale transform to Python's values - if (viScaleMode === "log") { - dataMin = Math.log1p(Math.max(0, viDataMin)); - dataMax = Math.log1p(Math.max(0, viDataMax)); - } else if (viScaleMode === "power") { - dataMin = Math.pow(Math.max(0, viDataMin), viPowerExp); - dataMax = Math.pow(Math.max(0, viDataMax), viPowerExp); - } else { - dataMin = viDataMin; - dataMax = viDataMax; - } - } else { - // Fallback: compute from scaled data - const r = findDataRange(scaled); - dataMin = r.min; - dataMax = r.max; - } + // Compute min/max from the data we just received. Do NOT use Python's + // viDataMin/viDataMax traits here: they arrive as separate comm messages + // and can be stale on rapid preset clicks (BF↔ABF), causing the render + // to apply the WRONG normalization range and produce a uniform white/black + // VI panel until comm catches up. findDataRange on a scan-shape buffer + // (~64K-256K floats) is sub-millisecond. + const r = findDataRange(scaled); + const dataMin = r.min; + const dataMax = r.max; // Apply absolute bounds or percentile clipping let vmin: number, vmax: number; @@ -1691,13 +1611,12 @@ function Show4DSTEM() { if (viScaleMode === "log") { vmin = Math.log1p(Math.max(traitViVmin, 0)); vmax = Math.log1p(Math.max(traitViVmax, 0)); - } else if (viScaleMode === "power") { - vmin = Math.pow(Math.max(traitViVmin, 0), viPowerExp); - vmax = Math.pow(Math.max(traitViVmax, 0), viPowerExp); } else { vmin = traitViVmin; vmax = traitViVmax; } + } else if (viAutoContrast) { + ({ vmin, vmax } = percentileClip(scaled, 1, 99)); } else { ({ vmin, vmax } = sliderRange(dataMin, dataMax, viVminPct, viVmaxPct)); } @@ -1725,9 +1644,7 @@ function Show4DSTEM() { applyColormap(scaled, imageData.data, lut, vmin, vmax); offCtx.putImageData(imageData, 0, 0); setViOffscreenVersion(v => v + 1); - // Note: viDataMin/viDataMax intentionally not in deps - they arrive with virtualImageBytes - // and we have a fallback if they're stale - }, [virtualImageBytes, shapeRows, shapeCols, viColormap, viVminPct, viVmaxPct, viScaleMode, viPowerExp, traitViVmin, traitViVmax]); + }, [virtualImageBytes, shapeRows, shapeCols, viColormap, viVminPct, viVmaxPct, viScaleMode, traitViVmin, traitViVmax, viAutoContrast]); // Cheap: VI zoom/pan redraw — just drawImage from cached offscreen React.useLayoutEffect(() => { @@ -1736,14 +1653,15 @@ function Show4DSTEM() { const canvas = virtualCanvasRef.current; const ctx = canvas.getContext("2d"); if (!ctx) return; - ctx.imageSmoothingEnabled = false; + ctx.imageSmoothingEnabled = viSmooth; + if (viSmooth) ctx.imageSmoothingQuality = "high"; ctx.clearRect(0, 0, canvas.width, canvas.height); ctx.save(); ctx.translate(viPanX, viPanY); ctx.scale(viZoom, viZoom); ctx.drawImage(offscreen, 0, 0); ctx.restore(); - }, [viOffscreenVersion, viZoom, viPanX, viPanY]); + }, [viOffscreenVersion, viZoom, viPanX, viPanY, viSmooth]); // Render virtual image overlay (just clear - crosshair drawn on high-DPI UI canvas) React.useEffect(() => { @@ -1768,9 +1686,14 @@ function Show4DSTEM() { let sourceData = rawVirtualImageRef.current; let origCropW = 0, origCropH = 0; - // ROI FFT: crop virtual image to VI ROI region and pre-pad to power-of-2 + // ROI FFT: crop virtual image to VI ROI region and pre-pad to power-of-2. + // Use localViRoiCenter* (updated immediately on drag) instead of the synced + // model traits, which lag by one comm roundtrip after a compound trait write. + // Without this, FFT visibly stalls during rapid VI ROI drag. if (roiFftActive) { - const crop = cropSingleROI(sourceData, shapeCols, shapeRows, viRoiMode, viRoiCenterRow, viRoiCenterCol, viRoiRadius, viRoiWidth, viRoiHeight); + const cRow = localViRoiCenterRow ?? viRoiCenterRow; + const cCol = localViRoiCenterCol ?? viRoiCenterCol; + const crop = cropSingleROI(sourceData, shapeCols, shapeRows, viRoiMode, cRow, cCol, viRoiRadius, viRoiWidth, viRoiHeight); if (crop) { origCropW = crop.cropW; origCropH = crop.cropH; @@ -1850,7 +1773,7 @@ function Show4DSTEM() { } setFftVersion(v => v + 1); } - }, [virtualImageBytes, shapeRows, shapeCols, gpuReady, effectiveShowFft, roiFftActive, viRoiMode, viRoiCenterRow, viRoiCenterCol, viRoiRadius, viRoiWidth, viRoiHeight, fftWindow]); + }, [virtualImageBytes, shapeRows, shapeCols, gpuReady, effectiveShowFft, roiFftActive, viRoiMode, viRoiCenterRow, viRoiCenterCol, localViRoiCenterRow, localViRoiCenterCol, viRoiRadius, viRoiWidth, viRoiHeight, fftWindow]); // Expensive: FFT magnitude + histogram + colormap → cached offscreen canvas React.useEffect(() => { @@ -1879,7 +1802,6 @@ function Show4DSTEM() { const mag = Math.sqrt(real[i] * real[i] + imag[i] * imag[i]); rawMag[i] = mag; if (fftScaleMode === "log") { magnitude[i] = Math.log1p(mag); } - else if (fftScaleMode === "power") { magnitude[i] = Math.pow(mag, fftPowerExp); } else { magnitude[i] = mag; } } @@ -1910,7 +1832,7 @@ function Show4DSTEM() { applyColormap(magnitude, imgData.data, lut, vmin, vmax); offCtx.putImageData(imgData, 0, 0); setFftOffscreenVersion(v => v + 1); - }, [effectiveShowFft, fftVersion, fftScaleMode, fftPowerExp, fftAuto, fftVminPct, fftVmaxPct, fftColormap, shapeRows, shapeCols, fftCropDims]); + }, [effectiveShowFft, fftVersion, fftScaleMode, fftAuto, fftVminPct, fftVmaxPct, fftColormap, shapeRows, shapeCols, fftCropDims]); // Cheap: FFT zoom/pan redraw — just drawImage from cached offscreen React.useLayoutEffect(() => { @@ -1924,13 +1846,15 @@ function Show4DSTEM() { const fftH = offscreen.height; const canvasW = canvas.width; const canvasH = canvas.height; - // Use bilinear smoothing when FFT dims differ from canvas (non-pow2 padding or ROI crop) + // Use bilinear smoothing when FFT dims differ from canvas (non-pow2 padding or ROI crop). + // Stretch offscreen to fill canvas via the 9-arg drawImage form: ROI FFT crops produce a + // small offscreen (e.g. 64×64) that would otherwise blit at native size in the corner. ctx.imageSmoothingEnabled = fftW !== canvasW || fftH !== canvasH; ctx.clearRect(0, 0, canvasW, canvasH); ctx.save(); ctx.translate(fftPanX, fftPanY); ctx.scale(fftZoom, fftZoom); - ctx.drawImage(offscreen, 0, 0); + ctx.drawImage(offscreen, 0, 0, fftW, fftH, 0, 0, canvasW, canvasH); ctx.restore(); }, [fftOffscreenVersion, fftZoom, fftPanX, fftPanY, effectiveShowFft]); @@ -1947,9 +1871,9 @@ function Show4DSTEM() { const fftW = fftCropDims?.fftWidth ?? shapeCols; const fftH = fftCropDims?.fftHeight ?? shapeRows; ctx.save(); - // Convert FFT image coords to canvas coords via zoom/pan transform - const screenX = fftPanX + fftZoom * fftClickInfo.col; - const screenY = fftPanY + fftZoom * fftClickInfo.row; + // Forward mapping: image col/row → canvas x/y (matches stretched drawImage). + const screenX = fftPanX + fftZoom * (fftClickInfo.col * canvas.width / fftW); + const screenY = fftPanY + fftZoom * (fftClickInfo.row * canvas.height / fftH); ctx.strokeStyle = "rgba(255, 255, 255, 0.9)"; ctx.shadowColor = "rgba(0, 0, 0, 0.6)"; ctx.shadowBlur = 2; @@ -1994,7 +1918,7 @@ function Show4DSTEM() { React.useEffect(() => { if (!dpUiRef.current) return; // Draw scale bar first (clears canvas) - const kUnit = kCalibrated ? "mrad" : "px"; + const kUnit = kCalibrated ? kPixelUnit : "px"; drawScaleBarHiDPI(dpUiRef.current, DPR, dpZoom, kPixelSize || 1, kUnit, detCols); // Draw ROI overlay (circle, square, rect, annular) or point crosshair if (roiMode === "point") { @@ -2099,7 +2023,7 @@ function Show4DSTEM() { React.useEffect(() => { if (!viUiRef.current) return; // Draw scale bar first (clears canvas) - drawScaleBarHiDPI(viUiRef.current, DPR, viZoom, pixelSize || 1, "Å", shapeCols); + drawScaleBarHiDPI(viUiRef.current, DPR, viZoom, pixelSize || 1, pixelUnit || "px", shapeCols); // Draw crosshair only when ROI is off (ROI replaces the crosshair) if (!viRoiMode || viRoiMode === "off") { drawViPositionMarker(viUiRef.current, DPR, localPosRow, localPosCol, viZoom, viPanX, viPanY, shapeCols, shapeRows, isDraggingVI); @@ -2233,7 +2157,7 @@ function Show4DSTEM() { const distPx = Math.sqrt(dx * dx + dy * dy); if (kCalibrated && kPixelSize > 0) { totalDist = distPx * kPixelSize; - xUnit = "mrad"; + xUnit = kPixelUnit; } else { totalDist = distPx; } @@ -2440,8 +2364,7 @@ function Show4DSTEM() { const dy = viProfilePoints[1].row - viProfilePoints[0].row; const distPx = Math.sqrt(dx * dx + dy * dy); totalDist = distPx * pixelSize; - xUnit = pixelSize >= 10 ? "nm" : "Å"; - if (xUnit === "nm") totalDist /= 10; + xUnit = pixelUnit; } // Draw axes @@ -2601,9 +2524,7 @@ function Show4DSTEM() { setPanY: React.Dispatch>, zoom: number, panX: number, panY: number, canvasRef: React.RefObject, - locked: boolean = false, ) => (e: React.WheelEvent) => { - if (locked) return; e.preventDefault(); const canvas = canvasRef.current; if (!canvas) return; @@ -2706,8 +2627,6 @@ function Show4DSTEM() { // Mouse handlers const handleDpMouseDown = (e: React.MouseEvent) => { - if (profileActive && lockProfile) return; - if (!profileActive && lockRoi) return; dpClickStartRef.current = { x: e.clientX, y: e.clientY }; const canvas = dpOverlayRef.current; if (!canvas) return; @@ -2793,8 +2712,8 @@ function Show4DSTEM() { const pxCol = Math.floor(imgX); const pxRow = Math.floor(imgY); if (pxCol >= 0 && pxCol < detCols && pxRow >= 0 && pxRow < detRows && frameBytes) { - const usesSummedDp = viRoiMode && viRoiMode !== "off" && summedDpBytes && summedDpBytes.byteLength > 0; - const sourceBytes = usesSummedDp ? summedDpBytes : frameBytes; + const usesViRoiDp = viRoiMode && viRoiMode !== "off" && viRoiDpBytes && viRoiDpBytes.byteLength > 0; + const sourceBytes = usesViRoiDp ? viRoiDpBytes : frameBytes; const raw = new Float32Array(sourceBytes.buffer, sourceBytes.byteOffset, sourceBytes.byteLength / 4); setCursorInfo({ row: pxRow, col: pxCol, value: raw[pxRow * detCols + pxCol], panel: "DP" }); } else { @@ -2802,8 +2721,6 @@ function Show4DSTEM() { } } - if (profileActive && lockProfile) return; - if (profileActive && profilePoints.length === 2) { const p0 = profilePoints[0]; const p1 = profilePoints[1]; @@ -2855,7 +2772,6 @@ function Show4DSTEM() { // Handle inner resize dragging (annular mode) if (isDraggingResizeInner) { - if (lockRoi) return; const dx = Math.abs(imgX - roiCenterCol); const dy = Math.abs(imgY - roiCenterRow); const newRadius = Math.sqrt(dx ** 2 + dy ** 2); @@ -2866,7 +2782,6 @@ function Show4DSTEM() { // Handle outer resize dragging - use model state center, not local values if (isDraggingResize) { - if (lockRoi) return; const dx = Math.abs(imgX - roiCenterCol); const dy = Math.abs(imgY - roiCenterRow); if (roiMode === "rect") { @@ -2890,25 +2805,18 @@ function Show4DSTEM() { // Check hover state for resize handles if (!isDraggingDP) { - if (!lockRoi) { - setIsHoveringResizeInner(isNearResizeHandleInner(imgX, imgY)); - setIsHoveringResize(isNearResizeHandle(imgX, imgY)); - } else { - setIsHoveringResizeInner(false); - setIsHoveringResize(false); - } + setIsHoveringResizeInner(isNearResizeHandleInner(imgX, imgY)); + setIsHoveringResize(isNearResizeHandle(imgX, imgY)); return; } - if (lockRoi) return; const centerCol = imgX - dpDragOffsetRef.current.dCol; const centerRow = imgY - dpDragOffsetRef.current.dRow; setLocalKCol(centerCol); setLocalKRow(centerRow); - // Use compound roi_center trait [row, col] - single observer fires in Python + // rAF-coalesced — sends only the latest roi_center per frame. const newCol = Math.round(Math.max(0, Math.min(detCols - 1, centerCol))); const newRow = Math.round(Math.max(0, Math.min(detRows - 1, centerRow))); - model.set("roi_center", [newRow, newCol]); - model.save_changes(); + queueRoiCenter(newRow, newCol); }; const handleDpMouseUp = (e: React.MouseEvent) => { @@ -2971,14 +2879,12 @@ function Show4DSTEM() { setCursorInfo(prev => prev?.panel === "DP" ? null : prev); }; const handleDpDoubleClick = () => { - if (lockView) return; setDpZoom(1); setDpPanX(0); setDpPanY(0); }; const handleViMouseDown = (e: React.MouseEvent) => { - if (viProfileActive && lockProfile) return; const canvas = virtualOverlayRef.current; if (!canvas) return; const rect = canvas.getBoundingClientRect(); @@ -3018,7 +2924,6 @@ function Show4DSTEM() { // Check if VI ROI mode is active - same logic as DP if (viRoiMode && viRoiMode !== "off") { - if (lockRoi) return; // Check if clicking on resize handle if (isNearViRoiResizeHandle(imgX, imgY)) { setIsDraggingViRoiResize(true); @@ -3040,7 +2945,6 @@ function Show4DSTEM() { } // Regular position selection (when ROI is off) - if (lockNavigation || lockVirtual) return; setIsDraggingVI(true); setLocalPosRow(imgX); setLocalPosCol(imgY); // Batch X and Y updates into a single sync @@ -3077,8 +2981,6 @@ function Show4DSTEM() { } } - if (viProfileActive && lockProfile) return; - if (viProfileActive && viProfilePoints.length === 2) { const p0 = viProfilePoints[0]; const p1 = viProfilePoints[1]; @@ -3126,7 +3028,6 @@ function Show4DSTEM() { // Handle VI ROI resize dragging (same pattern as DP) if (isDraggingViRoiResize) { - if (lockRoi) return; const dx = Math.abs(imgX - localViRoiCenterRow); const dy = Math.abs(imgY - localViRoiCenterCol); if (viRoiMode === "rect") { @@ -3145,33 +3046,27 @@ function Show4DSTEM() { // Check hover state for resize handles (same as DP) if (!isDraggingViRoi) { - if (!lockRoi) { - setIsHoveringViRoiResize(isNearViRoiResizeHandle(imgX, imgY)); - } else { - setIsHoveringViRoiResize(false); - } + setIsHoveringViRoiResize(isNearViRoiResizeHandle(imgX, imgY)); if (viRoiMode && viRoiMode !== "off") return; // Don't update position when ROI active } // Handle VI ROI center dragging (same as DP — with offset) if (isDraggingViRoi) { - if (lockRoi) return; const centerRow = imgX - viRoiDragOffsetRef.current.dRow; const centerCol = imgY - viRoiDragOffsetRef.current.dCol; setLocalViRoiCenterRow(centerRow); setLocalViRoiCenterCol(centerCol); - // Batch VI ROI center updates + // Compound trait update — single observer fires Python-side; reduced DP is + // never computed against split-trait state (old col + new row, or vice versa). const newViX = Math.round(Math.max(0, Math.min(shapeRows - 1, centerRow))); const newViY = Math.round(Math.max(0, Math.min(shapeCols - 1, centerCol))); - model.set("vi_roi_center_row", newViX); - model.set("vi_roi_center_col", newViY); + model.set("vi_roi_center", [newViX, newViY]); model.save_changes(); return; } // Handle regular position dragging (when ROI is off) if (!isDraggingVI) return; - if (lockNavigation || lockVirtual) return; setLocalPosRow(imgX); setLocalPosCol(imgY); // Batch position updates into a single sync const newX = Math.round(Math.max(0, Math.min(shapeRows - 1, imgX))); @@ -3244,13 +3139,11 @@ function Show4DSTEM() { setCursorInfo(prev => prev?.panel === "VI" ? null : prev); }; const handleViDoubleClick = () => { - if (lockView || lockVirtual) return; setViZoom(1); setViPanX(0); setViPanY(0); }; const handleFftDoubleClick = () => { - if (lockView || lockFft) return; setFftZoom(1); setFftPanX(0); setFftPanY(0); @@ -3259,14 +3152,12 @@ function Show4DSTEM() { // FFT drag-to-pan handlers const handleFftMouseDown = (e: React.MouseEvent) => { - if (lockView || lockFft) return; fftClickStartRef.current = { x: e.clientX, y: e.clientY }; setIsDraggingFFT(true); setFftDragStart({ x: e.clientX, y: e.clientY, panX: fftPanX, panY: fftPanY }); }; const handleFftMouseMove = (e: React.MouseEvent) => { - if (lockView || lockFft) return; if (!isDraggingFFT || !fftDragStart) return; const canvas = fftOverlayRef.current; if (!canvas) return; @@ -3295,10 +3186,11 @@ function Show4DSTEM() { const canvasY = (e.clientY - rect.top) * scaleY; const fftW = fftCropDims?.fftWidth ?? shapeCols; const fftH = fftCropDims?.fftHeight ?? shapeRows; - // Reverse the zoom/pan transform: canvas coords -> image coords - // The FFT render uses: ctx.translate(fftPanX, fftPanY); ctx.scale(fftZoom, fftZoom); ctx.drawImage(offscreen, 0, 0) - let imgCol = (canvasX - fftPanX) / fftZoom; - let imgRow = (canvasY - fftPanY) / fftZoom; + // Reverse the render transform: canvas coords -> image coords. + // Render: translate(panX, panY); scale(zoom); drawImage(offscreen, 0,0,fftW,fftH, 0,0,canvasW,canvasH) + // So: canvasX = panX + zoom * (imgCol * canvasW / fftW) → imgCol = (canvasX - panX) / zoom * fftW / canvasW + let imgCol = ((canvasX - fftPanX) / fftZoom) * (fftW / canvas.width); + let imgRow = ((canvasY - fftPanY) / fftZoom) * (fftH / canvas.height); // Bounds check if (imgCol >= 0 && imgCol < fftW && imgRow >= 0 && imgRow < fftH) { // Snap to nearest peak in FFT magnitude @@ -3341,7 +3233,6 @@ function Show4DSTEM() { // ── Canvas resize handlers ── const handleCanvasResizeStart = (e: React.MouseEvent) => { - if (lockView) return; e.stopPropagation(); e.preventDefault(); setIsResizingCanvas(true); @@ -3384,7 +3275,6 @@ function Show4DSTEM() { // Export DP handler const handleExportDP = async () => { - if (lockExport) return; const timestamp = new Date().toISOString().replace(/[:.]/g, '-').slice(0, 19); const zip = new JSZip(); const metadata = { @@ -3446,7 +3336,6 @@ function Show4DSTEM() { // Export VI handler const handleExportVI = async () => { - if (lockExport) return; const timestamp = new Date().toISOString().replace(/[:.]/g, '-').slice(0, 19); const zip = new JSZip(); const metadata = { @@ -3523,7 +3412,6 @@ function Show4DSTEM() { // ── DP Figure Export ── const handleDpExportFigure = (withColorbar: boolean) => { - if (lockExport) return; setDpExportAnchor(null); const frameData = rawDpDataRef.current; if (!frameData) return; @@ -3535,9 +3423,6 @@ function Show4DSTEM() { if (dpScaleMode === "log") { vmin = Math.log1p(Math.max(traitDpVmin, 0)); vmax = Math.log1p(Math.max(traitDpVmax, 0)); - } else if (dpScaleMode === "power") { - vmin = Math.pow(Math.max(traitDpVmin, 0), dpPowerExp); - vmax = Math.pow(Math.max(traitDpVmax, 0), dpPowerExp); } else { vmin = traitDpVmin; vmax = traitDpVmax; @@ -3563,14 +3448,12 @@ function Show4DSTEM() { }; const handleDpExportPng = () => { - if (lockExport) return; setDpExportAnchor(null); if (!dpCanvasRef.current) return; dpCanvasRef.current.toBlob((b) => { if (b) downloadBlob(b, "show4dstem_dp.png"); }, "image/png"); }; const handleDpExportGif = () => { - if (lockExport) return; setDpExportAnchor(null); setExporting(true); setGifExportRequested(true); @@ -3578,7 +3461,6 @@ function Show4DSTEM() { // ── VI Figure Export ── const handleViExportFigure = (withColorbar: boolean) => { - if (lockExport) return; setViExportAnchor(null); if (!virtualCanvasRef.current) return; const viCanvas = virtualCanvasRef.current; @@ -3594,7 +3476,6 @@ function Show4DSTEM() { }; const handleViExportPng = () => { - if (lockExport) return; setViExportAnchor(null); if (!virtualCanvasRef.current) return; virtualCanvasRef.current.toBlob((b) => { if (b) downloadBlob(b, "show4dstem_vi.png"); }, "image/png"); @@ -3646,7 +3527,7 @@ function Show4DSTEM() { tabIndex={0} onKeyDown={handleKeyDown} onMouseDownCapture={handleRootMouseDownCapture} - sx={{ p: `${SPACING.LG}px`, bgcolor: themeColors.bg, color: themeColors.text, outline: "none" }} + sx={{ p: 2, bgcolor: themeColors.bg, color: themeColors.text, outline: "none", borderRadius: "2px" }} > {/* HEADER */} @@ -3659,6 +3540,8 @@ function Show4DSTEM() { BF/ABF/ADF: Preset detector configurations (bright-field, annular bright-field, annular dark-field). Image: Virtual image — integrated intensity within detector ROI at each scan position. FFT: Spatial frequency content of the virtual image. Auto masks DC + clips to 99.9th percentile. + Smooth: CSS bilinear blit on the VI canvas. No data change — browser smooths the upscale visually. Off = nearest-neighbor (sharp pixel boundaries). + Auto: Percentile contrast (1st–99th). Clips outliers automatically. Profile: Click two points on DP to draw a line intensity profile. {nFrames > 1 && <> Frame Playback ({frameDimLabel}) @@ -3668,14 +3551,6 @@ function Show4DSTEM() { Keyboard } theme={themeInfo.theme} /> - {/* MAIN CONTENT: DP | VI | FFT (three columns when FFT shown) */} @@ -3686,52 +3561,39 @@ function Show4DSTEM() { DP at ({Math.round(localPosRow)}, {Math.round(localPosCol)}) - {!hideRoi && k: ({Math.round(localKRow)}, {Math.round(localKCol)})} + k: ({Math.round(localKRow)}, {Math.round(localKCol)}) - {!hideProfile && ( - <> - Profile: - { - if (lockProfile) return; - const on = e.target.checked; - setProfileActive(on); - if (!on) { - setProfileLine([]); - setProfileData(null); - setHoveredDpProfileEndpoint(null); - setIsHoveringDpProfileLine(false); - } - }} disabled={lockProfile} size="small" sx={switchStyles.small} /> - - )} - {!hideView && ( - - )} - {!hideExport && ( - - )} - {!hideExport && ( - - )} - {!hideExport && ( - setDpExportAnchor(null)} anchorOrigin={{ vertical: "bottom", horizontal: "left" }} transformOrigin={{ vertical: "top", horizontal: "left" }} sx={{ zIndex: 9999 }}> - handleDpExportFigure(true)} sx={{ fontSize: 12 }}>PDF + colorbar - handleDpExportFigure(false)} sx={{ fontSize: 12 }}>PDF - PNG - { if (!lockExport) { setDpExportAnchor(null); handleExportDP(); } }} sx={{ fontSize: 12 }}>ZIP (PNG + metadata) - {pathLength > 0 && GIF (path animation)} - - )} + Profile: + { + const on = e.target.checked; + setProfileActive(on); + if (!on) { + setProfileLine([]); + setProfileData(null); + setHoveredDpProfileEndpoint(null); + setIsHoveringDpProfileLine(false); + } + }} size="small" sx={switchStyles.small} /> + + + + setDpExportAnchor(null)} anchorOrigin={{ vertical: "bottom", horizontal: "left" }} transformOrigin={{ vertical: "top", horizontal: "left" }} sx={{ zIndex: 9999 }}> + handleDpExportFigure(true)} sx={{ fontSize: 12 }}>PDF + colorbar + handleDpExportFigure(false)} sx={{ fontSize: 12 }}>PDF + PNG + { setDpExportAnchor(null); handleExportDP(); }} sx={{ fontSize: 12 }}>ZIP (PNG + metadata) + {pathLength > 0 && GIF (path animation)} + @@ -3742,21 +3604,19 @@ function Show4DSTEM() { ref={dpOverlayRef} width={detCols} height={detRows} onMouseDown={handleDpMouseDown} onMouseMove={handleDpMouseMove} onMouseUp={handleDpMouseUp} onMouseLeave={handleDpMouseLeave} - onWheel={createZoomHandler(setDpZoom, setDpPanX, setDpPanY, dpZoom, dpPanX, dpPanY, dpOverlayRef, lockView)} + onWheel={createZoomHandler(setDpZoom, setDpPanX, setDpPanY, dpZoom, dpPanX, dpPanY, dpOverlayRef)} onDoubleClick={handleDpDoubleClick} style={{ position: "absolute", width: "100%", height: "100%", - cursor: (profileActive && lockProfile) || (!profileActive && lockRoi) - ? "default" - : (draggingDpProfileEndpoint !== null || isDraggingDpProfileLine) - ? "grabbing" - : (profileActive && (hoveredDpProfileEndpoint !== null || isHoveringDpProfileLine)) - ? "grab" - : isHoveringResize || isDraggingResize - ? "nwse-resize" - : "crosshair", + cursor: (draggingDpProfileEndpoint !== null || isDraggingDpProfileLine) + ? "grabbing" + : (profileActive && (hoveredDpProfileEndpoint !== null || isHoveringDpProfileLine)) + ? "grab" + : isHoveringResize || isDraggingResize + ? "nwse-resize" + : "crosshair", }} /> @@ -3767,31 +3627,25 @@ function Show4DSTEM() { )} - {!hideView && ( - - )} + {/* DP Stats Bar */} - {!hideStats && dpStats && dpStats.length === 4 && ( - + {dpStats && dpStats.length === 4 && ( + Mean {formatStat(dpStats[0])} Min {formatStat(dpStats[1])} Max {formatStat(dpStats[2])} Std {formatStat(dpStats[3])} - {!hideRoi && ( - <> - - { if (!lockRoi) { setRoiMode("circle"); setRoiRadius(bfRadius || 10); setRoiCenterCol(centerCol); setRoiCenterRow(centerRow); } }} sx={{ color: roiColors.textColor, fontSize: 11, fontWeight: "bold", cursor: lockRoi ? "default" : "pointer", opacity: lockRoi ? 0.6 : 1, "&:hover": { textDecoration: lockRoi ? "none" : "underline" } }}>BF - { if (!lockRoi) { setRoiMode("annular"); setRoiRadiusInner((bfRadius || 10) * 0.5); setRoiRadius(bfRadius || 10); setRoiCenterCol(centerCol); setRoiCenterRow(centerRow); } }} sx={{ color: "#4af", fontSize: 11, fontWeight: "bold", cursor: lockRoi ? "default" : "pointer", opacity: lockRoi ? 0.6 : 1, "&:hover": { textDecoration: lockRoi ? "none" : "underline" } }}>ABF - { if (!lockRoi) { setRoiMode("annular"); setRoiRadiusInner(bfRadius || 10); setRoiRadius(Math.min((bfRadius || 10) * 3, Math.min(detRows, detCols) / 2 - 2)); setRoiCenterCol(centerCol); setRoiCenterRow(centerRow); } }} sx={{ color: "#fa4", fontSize: 11, fontWeight: "bold", cursor: lockRoi ? "default" : "pointer", opacity: lockRoi ? 0.6 : 1, "&:hover": { textDecoration: lockRoi ? "none" : "underline" } }}>ADF - - )} + + { model.set("_preset_request", "bf"); model.save_changes(); }} sx={{ color: roiColors.textColor, fontSize: 11, fontWeight: "bold", cursor: "pointer", "&:hover": { textDecoration: "underline" } }}>BF + { model.set("_preset_request", "abf"); model.save_changes(); }} sx={{ color: "#4af", fontSize: 11, fontWeight: "bold", cursor: "pointer", "&:hover": { textDecoration: "underline" } }}>ABF + { model.set("_preset_request", "adf"); model.save_changes(); }} sx={{ color: "#fa4", fontSize: 11, fontWeight: "bold", cursor: "pointer", "&:hover": { textDecoration: "underline" } }}>ADF )} {/* Profile sparkline */} - {profileActive && !hideProfile && ( + {profileActive && ( { - if (lockProfile) return; setIsResizingProfile(true); profileResizeStart.current = { startY: e.clientY, startHeight: profileHeight }; }} - sx={{ width: canvasSize, height: 4, cursor: lockProfile ? "default" : "ns-resize", borderTop: `1px solid ${themeColors.border}`, borderLeft: `1px solid ${themeColors.border}`, borderRight: `1px solid ${themeColors.border}`, borderBottom: `1px solid ${themeColors.border}`, bgcolor: themeColors.controlBg, "&:hover": { bgcolor: lockProfile ? themeColors.controlBg : themeColors.accent } }} + sx={{ width: canvasSize, height: 4, cursor: "ns-resize", borderTop: `1px solid ${themeColors.border}`, borderLeft: `1px solid ${themeColors.border}`, borderRight: `1px solid ${themeColors.border}`, borderBottom: `1px solid ${themeColors.border}`, bgcolor: themeColors.controlBg, "&:hover": { bgcolor: themeColors.accent } }} /> )} {/* DP Controls - two rows with histogram on right */} - {showControls && (!hideRoi || !hideDisplay || !hideHistogram) && ( + {showControls && ( {/* Left: two rows of controls */} {/* Row 1: Detector + slider */} - {!hideRoi && ( - - Detector: - - {(roiMode === "circle" || roiMode === "square" || roiMode === "annular") && ( - <> - { - if (lockRoi) return; - if (roiMode === "annular") { - const [inner, outer] = v as number[]; - setRoiRadiusInner(Math.min(inner, outer - 1)); - setRoiRadius(Math.max(outer, inner + 1)); - } else { - const next = Array.isArray(v) ? v[0] : v; - setRoiRadius(next); - } - }} - min={1} - max={Math.min(detRows, detCols) / 2} - size="small" - sx={{ - width: roiMode === "annular" ? 100 : 70, - mx: 1, - "& .MuiSlider-thumb": { width: 14, height: 14 } - }} - /> - - {roiMode === "annular" ? `${Math.round(roiRadiusInner)}-${Math.round(roiRadius)}px` : `${Math.round(roiRadius)}px`} - - - )} - - )} + + Detector: + + {(roiMode === "circle" || roiMode === "square" || roiMode === "annular") && ( + <> + { + if (roiMode === "annular") { + const [inner, outer] = v as number[]; + setRoiRadiusInner(Math.min(inner, outer - 1)); + setRoiRadius(Math.max(outer, inner + 1)); + } else { + const next = Array.isArray(v) ? v[0] : v; + setRoiRadius(next); + } + }} + min={1} + max={Math.min(detRows, detCols) / 2} + size="small" + sx={{ ...sliderStyles.small, width: roiMode === "annular" ? 67 : 47, mx: 1 }} + /> + + {roiMode === "annular" ? `${Math.round(roiRadiusInner)}-${Math.round(roiRadius)}px` : `${Math.round(roiRadius)}px`} + + + )} + {/* Row 2: Color + Scale + Colorbar */} - {!hideDisplay && ( - - Color: - - Scale: - - Colorbar: - { if (!lockDisplay) setShowDpColorbar(e.target.checked); }} disabled={lockDisplay} size="small" sx={switchStyles.small} /> - - )} + + Color: + + Scale: + + Colorbar: + setShowDpColorbar(e.target.checked)} size="small" sx={switchStyles.small} /> + {/* Right: Histogram spanning both rows */} - {!hideHistogram && ( - - { if (!lockHistogram) { setDpVminPct(min); setDpVmaxPct(max); } }} width={110} height={58} theme={themeInfo.theme} dataMin={dpGlobalMin} dataMax={dpGlobalMax} /> - - )} + + { setDpVminPct(min); setDpVmaxPct(max); }} width={110} height={58} theme={themeInfo.theme} dataMin={dpGlobalMin} dataMax={dpGlobalMax} /> + )} {/* SECOND COLUMN: VI Panel */} - {!hideVirtual && ( {/* VI Header */} - + {shapeRows}×{shapeCols} | {detRows}×{detCols} - {!hideFft && ( - <> - FFT: - { if (!lockFft) setShowFft(e.target.checked); }} disabled={lockFft} size="small" sx={switchStyles.small} /> - - )} - {!hideProfile && ( - <> - Profile: - { - if (lockProfile) return; - const on = e.target.checked; - setViProfileActive(on); - if (!on) { - setViProfilePoints([]); - setHoveredViProfileEndpoint(null); - setIsHoveringViProfileLine(false); - } - }} disabled={lockProfile} size="small" sx={switchStyles.small} /> - - )} - {!hideView && ( - - )} - {!hideExport && ( - - )} - {!hideExport && ( - - )} - {!hideExport && ( - setViExportAnchor(null)} anchorOrigin={{ vertical: "bottom", horizontal: "left" }} transformOrigin={{ vertical: "top", horizontal: "left" }} sx={{ zIndex: 9999 }}> - handleViExportFigure(true)} sx={{ fontSize: 12 }}>PDF + colorbar - handleViExportFigure(false)} sx={{ fontSize: 12 }}>PDF - PNG - { if (!lockExport && !lockVirtual) { setViExportAnchor(null); handleExportVI(); } }} sx={{ fontSize: 12 }}>ZIP (all panels + metadata) - - )} + FFT: + setShowFft(e.target.checked)} size="small" sx={switchStyles.small} /> + Profile: + { + const on = e.target.checked; + setViProfileActive(on); + if (!on) { + setViProfilePoints([]); + setHoveredViProfileEndpoint(null); + setIsHoveringViProfileLine(false); + } + }} size="small" sx={switchStyles.small} /> + + + + setViExportAnchor(null)} anchorOrigin={{ vertical: "bottom", horizontal: "left" }} transformOrigin={{ vertical: "top", horizontal: "left" }} sx={{ zIndex: 9999 }}> + handleViExportFigure(true)} sx={{ fontSize: 12 }}>PDF + colorbar + handleViExportFigure(false)} sx={{ fontSize: 12 }}>PDF + PNG + { setViExportAnchor(null); handleExportVI(); }} sx={{ fontSize: 12 }}>ZIP (all panels + metadata) + @@ -3957,19 +3780,17 @@ function Show4DSTEM() { ref={virtualOverlayRef} width={shapeCols} height={shapeRows} onMouseDown={handleViMouseDown} onMouseMove={handleViMouseMove} onMouseUp={handleViMouseUp} onMouseLeave={handleViMouseLeave} - onWheel={createZoomHandler(setViZoom, setViPanX, setViPanY, viZoom, viPanX, viPanY, virtualOverlayRef, lockView || lockVirtual)} + onWheel={createZoomHandler(setViZoom, setViPanX, setViPanY, viZoom, viPanX, viPanY, virtualOverlayRef)} onDoubleClick={handleViDoubleClick} style={{ position: "absolute", width: "100%", height: "100%", - cursor: (viProfileActive && lockProfile) || (!viProfileActive && (lockNavigation || lockRoi)) - ? "default" - : (draggingViProfileEndpoint !== null || isDraggingViProfileLine) - ? "grabbing" - : (viProfileActive && (hoveredViProfileEndpoint !== null || isHoveringViProfileLine)) - ? "grab" - : "crosshair", + cursor: (draggingViProfileEndpoint !== null || isDraggingViProfileLine) + ? "grabbing" + : (viProfileActive && (hoveredViProfileEndpoint !== null || isHoveringViProfileLine)) + ? "grab" + : "crosshair", }} /> @@ -3980,23 +3801,27 @@ function Show4DSTEM() { )} - {!hideView && ( - - )} + - {/* VI Stats Bar */} - {!hideStats && viStats && viStats.length === 4 && ( - + {/* VI Stats Bar — stats on left, Auto/Smooth toggles on right edge */} + {viStats && viStats.length === 4 && ( + Mean {formatStat(viStats[0])} Min {formatStat(viStats[1])} Max {formatStat(viStats[2])} Std {formatStat(viStats[3])} + + Auto: + setViAutoContrast(e.target.checked)} size="small" sx={switchStyles.small} /> + Smooth: + setViSmooth(e.target.checked)} size="small" sx={switchStyles.small} /> + )} {/* VI Profile sparkline */} - {viProfileActive && !hideProfile && ( + {viProfileActive && ( { - if (lockProfile) return; setIsResizingViProfile(true); viProfileResizeStart.current = { startY: e.clientY, startHeight: viProfileHeight }; }} - sx={{ width: viCanvasWidth, height: 4, cursor: lockProfile ? "default" : "ns-resize", borderTop: `1px solid ${themeColors.border}`, borderLeft: `1px solid ${themeColors.border}`, borderRight: `1px solid ${themeColors.border}`, borderBottom: `1px solid ${themeColors.border}`, bgcolor: themeColors.controlBg, "&:hover": { bgcolor: lockProfile ? themeColors.controlBg : themeColors.accent } }} + sx={{ width: viCanvasWidth, height: 4, cursor: "ns-resize", borderTop: `1px solid ${themeColors.border}`, borderLeft: `1px solid ${themeColors.border}`, borderRight: `1px solid ${themeColors.border}`, borderBottom: `1px solid ${themeColors.border}`, bgcolor: themeColors.controlBg, "&:hover": { bgcolor: themeColors.accent } }} /> )} {/* VI Controls - Two rows with histogram on right */} - {showControls && (!hideRoi || !hideDisplay || !hideHistogram) && ( + {showControls && ( {/* Left: Two rows of controls */} {/* Row 1: ROI selector */} - {!hideRoi && ( - - ROI: - - {viRoiMode && viRoiMode !== "off" && ( - <> - {(viRoiMode === "circle" || viRoiMode === "square") && ( - <> - { if (!lockRoi) setViRoiRadius(v as number); }} - min={1} - max={Math.min(shapeRows, shapeCols) / 2} - size="small" - sx={{ width: 80, mx: 1 }} - /> - - {Math.round(viRoiRadius || 5)}px - - - )} - {summedDpCount > 0 && ( - - {summedDpCount} pos + + ROI: + + {viRoiMode && viRoiMode !== "off" && ( + <> + {(viRoiMode === "circle" || viRoiMode === "square") && ( + <> + setViRoiRadius(v as number)} + min={1} + max={Math.min(shapeRows, shapeCols) / 2} + size="small" + sx={{ ...sliderStyles.small, width: 53, mx: 1 }} + /> + + {Math.round(viRoiRadius || 5)}px - )} - - )} - - )} + + )} + + + )} + {/* Row 2: Color + Scale */} - {!hideDisplay && ( - - Color: - - Scale: - - - )} + + Color: + + Scale: + + {/* Right: Histogram spanning both rows */} - {!hideHistogram && ( - - { if (!lockHistogram) { setViVminPct(min); setViVmaxPct(max); } }} width={110} height={58} theme={themeInfo.theme} dataMin={viDataMin} dataMax={viDataMax} /> - - )} + + { setViVminPct(min); setViVmaxPct(max); }} width={110} height={58} theme={themeInfo.theme} dataMin={viDataMin} dataMax={viDataMax} /> + )} - )} {/* THIRD COLUMN: FFT Panel (conditionally shown) */} {effectiveShowFft && ( @@ -4096,9 +3911,7 @@ function Show4DSTEM() { {roiFftActive && fftCropDims ? `ROI FFT (${fftCropDims.cropWidth}\u00D7${fftCropDims.cropHeight})` : "FFT"} - {!hideView && ( - - )} + @@ -4109,18 +3922,16 @@ function Show4DSTEM() { ref={fftOverlayRef} width={shapeCols} height={shapeRows} onMouseDown={handleFftMouseDown} onMouseMove={handleFftMouseMove} onMouseUp={handleFftMouseUp} onMouseLeave={handleFftMouseLeave} - onWheel={createZoomHandler(setFftZoom, setFftPanX, setFftPanY, fftZoom, fftPanX, fftPanY, fftOverlayRef, lockView || lockFft)} + onWheel={createZoomHandler(setFftZoom, setFftPanX, setFftPanY, fftZoom, fftPanX, fftPanY, fftOverlayRef)} onDoubleClick={handleFftDoubleClick} - style={{ position: "absolute", width: "100%", height: "100%", cursor: lockView || lockFft ? "default" : (isDraggingFFT ? "grabbing" : "grab") }} + style={{ position: "absolute", width: "100%", height: "100%", cursor: isDraggingFFT ? "grabbing" : "grab" }} /> - {!hideView && ( - - )} + {/* FFT Stats Bar */} - {!hideStats && fftStats && fftStats.length === 4 && ( - + {fftStats && fftStats.length === 4 && ( + Mean {formatStat(fftStats[0])} Min {formatStat(fftStats[1])} Max {formatStat(fftStats[2])} @@ -4151,50 +3962,46 @@ function Show4DSTEM() { )} {/* FFT Controls - Two rows with histogram on right */} - {showControls && (!hideDisplay || !hideHistogram) && ( + {showControls && ( {/* Left: Two rows of controls */} - {!hideDisplay && ( - - {/* Row 1: Scale + Clip */} - - Scale: - - Auto: - { if (!lockDisplay && !lockFft) setFftAuto(e.target.checked); }} disabled={lockDisplay || lockFft} size="small" sx={switchStyles.small} /> - {fftCropDims && ( - <> - Win: - { if (!lockDisplay && !lockFft) setFftWindow(e.target.checked); }} disabled={lockDisplay || lockFft} size="small" sx={switchStyles.small} /> - - )} - - {/* Row 2: Color */} - - Color: - - - - )} - {/* Right: Histogram spanning both rows */} - {!hideHistogram && ( - - {fftHistogramData && ( - { if (!lockHistogram && !lockFft) { setFftVminPct(min); setFftVmaxPct(max); } }} width={110} height={58} theme={themeInfo.theme} dataMin={fftDataMin} dataMax={fftDataMax} /> + + {/* Row 1: Scale + Clip */} + + Scale: + + Auto: + setFftAuto(e.target.checked)} size="small" sx={switchStyles.small} /> + {fftCropDims && ( + <> + Win: + setFftWindow(e.target.checked)} size="small" sx={switchStyles.small} /> + )} - )} + {/* Row 2: Color */} + + Color: + + + + {/* Right: Histogram spanning both rows */} + + {fftHistogramData && ( + { setFftVminPct(min); setFftVmaxPct(max); }} width={110} height={58} theme={themeInfo.theme} dataMin={fftDataMin} dataMax={fftDataMax} /> + )} + )} @@ -4204,52 +4011,52 @@ function Show4DSTEM() { {/* BOTTOM CONTROLS */} {/* Frame controls (5D time/tilt series) — matches Show3D playback */} - {showControls && nFrames > 1 && !hidePlayback && !hideFrame && (<> + {showControls && nFrames > 1 && (<> {frameDimLabel}: - { if (!lockFrame && !lockPlayback) { setFrameReverse(true); setFramePlaying(true); } }} sx={{ color: frameReverse && framePlaying ? themeColors.accent : themeColors.textMuted, p: 0.25 }}> + { setFrameReverse(true); setFramePlaying(true); }} sx={{ color: frameReverse && framePlaying ? themeColors.accent : themeColors.textMuted, p: 0.25 }}> - { if (!lockFrame && !lockPlayback) setFramePlaying(!framePlaying); }} sx={{ color: themeColors.accent, p: 0.25 }}> + setFramePlaying(!framePlaying)} sx={{ color: themeColors.accent, p: 0.25 }}> {framePlaying ? : } - { if (!lockFrame && !lockPlayback) { setFrameReverse(false); setFramePlaying(true); } }} sx={{ color: !frameReverse && framePlaying ? themeColors.accent : themeColors.textMuted, p: 0.25 }}> + { setFrameReverse(false); setFramePlaying(true); }} sx={{ color: !frameReverse && framePlaying ? themeColors.accent : themeColors.textMuted, p: 0.25 }}> - { if (!lockFrame && !lockPlayback) { setFramePlaying(false); setFrameIdx(0); } }} sx={{ color: themeColors.textMuted, p: 0.25 }}> + { setFramePlaying(false); setFrameIdx(0); }} sx={{ color: themeColors.textMuted, p: 0.25 }}> - { if (!lockFrame && !lockPlayback) { setFramePlaying(false); setFrameIdx(v as number); } }} min={0} max={Math.max(0, nFrames - 1)} size="small" sx={{ flex: 1, minWidth: 60, "& .MuiSlider-thumb": { width: 10, height: 10 } }} /> + { setFramePlaying(false); setFrameIdx(v as number); }} min={0} max={Math.max(0, nFrames - 1)} size="small" sx={{ flex: 1, minWidth: 60, "& .MuiSlider-thumb": { width: 10, height: 10 } }} /> {frameLabels && frameLabels.length > frameIdx ? frameLabels[frameIdx] : `${frameIdx + 1}/${nFrames}`} fps - { if (!lockFrame && !lockPlayback) setFrameFps(v as number); }} size="small" sx={{ ...sliderStyles.small, width: 35, flexShrink: 0 }} /> + setFrameFps(v as number)} size="small" sx={{ ...sliderStyles.small, width: 35, flexShrink: 0 }} /> {Math.round(frameFps)} Loop - { if (!lockFrame && !lockPlayback) setFrameLoop(!frameLoop); }} disabled={lockFrame || lockPlayback} sx={{ ...switchStyles.small, flexShrink: 0 }} /> + setFrameLoop(!frameLoop)} sx={{ ...switchStyles.small, flexShrink: 0 }} /> Bounce - { if (!lockFrame && !lockPlayback) setFrameBoomerang(!frameBoomerang); }} disabled={lockFrame || lockPlayback} sx={{ ...switchStyles.small, flexShrink: 0 }} /> + setFrameBoomerang(!frameBoomerang)} sx={{ ...switchStyles.small, flexShrink: 0 }} /> )} {/* Path animation slider */} - {showControls && !hidePlayback && pathLength > 0 && ( + {showControls && pathLength > 0 && ( - { if (!lockPlayback) setPathPlaying(!pathPlaying); }} sx={{ color: themeColors.accent, p: 0.25 }}> + setPathPlaying(!pathPlaying)} sx={{ color: themeColors.accent, p: 0.25 }}> {pathPlaying ? : } - { if (!lockPlayback) { setPathPlaying(false); setPathIndex(0); } }} sx={{ color: themeColors.textMuted, p: 0.25 }}> + { setPathPlaying(false); setPathIndex(0); }} sx={{ color: themeColors.textMuted, p: 0.25 }}> - { if (!lockPlayback) { setPathPlaying(false); setPathIndex(v as number); } }} min={0} max={Math.max(0, pathLength - 1)} size="small" sx={{ flex: 1, minWidth: 60, "& .MuiSlider-thumb": { width: 10, height: 10 } }} /> + { setPathPlaying(false); setPathIndex(v as number); }} min={0} max={Math.max(0, pathLength - 1)} size="small" sx={{ flex: 1, minWidth: 60, "& .MuiSlider-thumb": { width: 10, height: 10 } }} /> {pathIndex + 1}/{pathLength} Loop: - { if (!lockPlayback) { model.set("path_loop", v); model.save_changes(); } }} disabled={lockPlayback} size="small" sx={switchStyles.small} /> + { model.set("path_loop", v); model.save_changes(); }} size="small" sx={switchStyles.small} /> )} diff --git a/widget/js/show4dstem/styles.css b/widget/js/show4dstem/styles.css deleted file mode 100644 index 61876cde..00000000 --- a/widget/js/show4dstem/styles.css +++ /dev/null @@ -1,5 +0,0 @@ -/* Theme-aware styles - minimal, let JS handle most theming */ -.show4dstem-root { - border-radius: 2px; - padding: 16px; -} diff --git a/widget/js/stats.ts b/widget/js/stats.ts index b71c45aa..36ce661c 100644 --- a/widget/js/stats.ts +++ b/widget/js/stats.ts @@ -99,3 +99,23 @@ export function sliderRange( vmax: dataMin + (vmaxPct / 100) * range, }; } + +/** Compute normalized histogram bins from Float32Array. Returns array of 0-1 values. */ +export function computeHistogramFromBytes(data: Float32Array | null, numBins = 256): number[] { + if (!data || data.length === 0) return new Array(numBins).fill(0); + const bins = new Array(numBins).fill(0); + let min = Infinity, max = -Infinity; + for (let i = 0; i < data.length; i++) { + const v = data[i]; + if (isFinite(v)) { if (v < min) min = v; if (v > max) max = v; } + } + if (!isFinite(min) || !isFinite(max) || min === max) return bins; + const range = max - min; + for (let i = 0; i < data.length; i++) { + const v = data[i]; + if (isFinite(v)) bins[Math.min(numBins - 1, Math.floor(((v - min) / range) * numBins))]++; + } + const maxCount = Math.max(...bins); + if (maxCount > 0) for (let i = 0; i < numBins; i++) bins[i] /= maxCount; + return bins; +} diff --git a/widget/js/tool-parity.ts b/widget/js/tool-parity.ts deleted file mode 100644 index 8e318e6c..00000000 --- a/widget/js/tool-parity.ts +++ /dev/null @@ -1,156 +0,0 @@ -import registryJson from "../src/quantem/widget/tool_parity.json"; - -type ToolInput = string | string[] | null | undefined; - -type WidgetConfig = { - tool_groups: string[]; - aliases?: Record; -}; - -type ControlPreset = { - label: string; - show_groups: string[]; -}; - -type ToolParityRegistry = { - widgets: Record; - control_presets: Record; - viewer_widgets?: string[]; -}; - -const REGISTRY = registryJson as ToolParityRegistry; - -function getWidgetConfig(widgetName: string): WidgetConfig { - const cfg = REGISTRY.widgets[widgetName]; - if (!cfg) { - const supported = Object.keys(REGISTRY.widgets).sort().join(", "); - throw new Error(`Unknown widget '${widgetName}'. Supported widgets: ${supported}.`); - } - return cfg; -} - -function toValues(values: ToolInput): string[] { - if (values == null) return []; - if (typeof values === "string") return [values]; - return [...values]; -} - -function toCanonical(widgetName: string, value: string): string { - const cfg = getWidgetConfig(widgetName); - const aliases = cfg.aliases ?? {}; - const key = value.trim().toLowerCase(); - return aliases[key] ?? key; -} - -export function getWidgetToolGroups(widgetName: string): string[] { - return [...getWidgetConfig(widgetName).tool_groups]; -} - -export function normalizeToolGroups(widgetName: string, values: ToolInput): string[] { - const groups = getWidgetToolGroups(widgetName); - const groupSet = new Set(groups); - const out: string[] = []; - const seen = new Set(); - for (const raw of toValues(values)) { - const canonical = toCanonical(widgetName, String(raw)); - if (!canonical) continue; - if (!groupSet.has(canonical)) { - const supported = groups.map((g) => `"${g}"`).join(", "); - throw new Error(`Unknown tool group '${raw}'. Supported values: ${supported}.`); - } - if (canonical === "all") return ["all"]; - if (!seen.has(canonical)) { - seen.add(canonical); - out.push(canonical); - } - } - return out; -} - -function orderedWithoutAll(widgetName: string, values: Set): string[] { - return getWidgetToolGroups(widgetName).filter((group) => group !== "all" && values.has(group)); -} - -export function expandToolGroups(widgetName: string, values: ToolInput): string[] { - const normalized = normalizeToolGroups(widgetName, values); - if (!normalized.includes("all")) return normalized; - return getWidgetToolGroups(widgetName).filter((group) => group !== "all"); -} - -export function compactToolLabel(key: string): string { - return key - .replace(/_/g, " ") - .replace(/\b\w/g, (m) => m.toUpperCase()); -} - -export function getControlPresetIds(): string[] { - return Object.keys(REGISTRY.control_presets); -} - -export function getControlPresetLabel(presetId: string): string { - const preset = REGISTRY.control_presets[presetId]; - return preset?.label ?? presetId; -} - -export function resolvePresetHiddenTools(widgetName: string, presetId: string): string[] { - const preset = REGISTRY.control_presets[presetId]; - if (!preset) { - const supported = Object.keys(REGISTRY.control_presets).sort().join(", "); - throw new Error(`Unknown control preset '${presetId}'. Supported presets: ${supported}.`); - } - const supportedGroups = getWidgetToolGroups(widgetName).filter((group) => group !== "all"); - if (preset.show_groups.includes("*")) return []; - const show = new Set(preset.show_groups.map((g) => toCanonical(widgetName, g))); - const hidden = supportedGroups.filter((group) => !show.has(group)); - return normalizeToolGroups(widgetName, hidden); -} - -export type ToolVisibilityState = { - hideAll: boolean; - lockAll: boolean; - isHidden: (group: string) => boolean; - isLocked: (group: string) => boolean; - hiddenSet: Set; - disabledSet: Set; -}; - -export function computeToolVisibility( - widgetName: string, - disabledTools: ToolInput, - hiddenTools: ToolInput, -): ToolVisibilityState { - const hidden = normalizeToolGroups(widgetName, hiddenTools); - const disabled = normalizeToolGroups(widgetName, disabledTools); - const hiddenSet = new Set(hidden); - const disabledSet = new Set(disabled); - const hideAll = hiddenSet.has("all"); - const lockAll = hideAll || disabledSet.has("all"); - - const isHidden = (group: string): boolean => { - const canonical = toCanonical(widgetName, group); - if (canonical === "all") return hideAll; - return hideAll || hiddenSet.has(canonical); - }; - - const isLocked = (group: string): boolean => { - const canonical = toCanonical(widgetName, group); - if (canonical === "all") return lockAll; - return lockAll || isHidden(canonical) || disabledSet.has(canonical); - }; - - return { hideAll, lockAll, isHidden, isLocked, hiddenSet, disabledSet }; -} - -export function addToolGroup(widgetName: string, current: ToolInput, group: string): string[] { - const merged = new Set(expandToolGroups(widgetName, current)); - const canonical = toCanonical(widgetName, group); - if (canonical === "all") return ["all"]; - merged.add(canonical); - return orderedWithoutAll(widgetName, merged); -} - -export function removeToolGroup(widgetName: string, current: ToolInput, group: string): string[] { - const merged = new Set(expandToolGroups(widgetName, current)); - merged.delete(toCanonical(widgetName, group)); - return orderedWithoutAll(widgetName, merged); -} diff --git a/widget/package-lock.json b/widget/package-lock.json index cf4e386a..ff1510fd 100644 --- a/widget/package-lock.json +++ b/widget/package-lock.json @@ -16,13 +16,11 @@ "react-dom": "^19.1.0" }, "devDependencies": { - "@anywidget/vite": "^0.2.0", "@types/react": "^19.1.3", "@types/react-dom": "^19.1.4", - "@vitejs/plugin-react": "^4.3.0", "@webgpu/types": "^0.1.68", - "typescript": "^5.8.3", - "vite": "^5.2.0" + "esbuild": "^0.21.3", + "typescript": "^5.8.3" } }, "node_modules/@anywidget/react": { @@ -46,23 +44,13 @@ "integrity": "sha512-Qno/7V0lKHCMq3DJuSKKHMwilFKPSe8wFftL5xWmgaMCc938mNTtv+i19UrvDfpj9cQTnlPqyXy8t3JOgQ8laA==", "license": "MIT" }, - "node_modules/@anywidget/vite": { - "version": "0.2.2", - "resolved": "https://registry.npmjs.org/@anywidget/vite/-/vite-0.2.2.tgz", - "integrity": "sha512-6qYispivu+VAvWJbWSsZujGAQXLW5Xve/cNA/zrz+RXeg31xfJ5bH5ylqp6UC+GpFZL8azRN6HQS24Z0IgURLw==", - "dev": true, - "license": "MIT", - "peerDependencies": { - "vite": "^4.0.0 || ^5.0.0 || ^6.0.0 || ^7.0.0" - } - }, "node_modules/@babel/code-frame": { - "version": "7.27.1", - "resolved": "https://registry.npmjs.org/@babel/code-frame/-/code-frame-7.27.1.tgz", - "integrity": "sha512-cjQ7ZlQ0Mv3b47hABuTevyTuYN4i+loJKGeV9flcCgIK37cCXRh+L1bd3iBHlynerhQ7BhCkn2BPbQUL+rGqFg==", + "version": "7.29.0", + "resolved": "https://registry.npmjs.org/@babel/code-frame/-/code-frame-7.29.0.tgz", + "integrity": "sha512-9NhCeYjq9+3uxgdtp20LSiJXJvN0FeCtNGpJxuMFZ1Kv3cWUNb6DOhJwUvcVCzKGR66cw4njwM6hrJLqgOwbcw==", "license": "MIT", "dependencies": { - "@babel/helper-validator-identifier": "^7.27.1", + "@babel/helper-validator-identifier": "^7.28.5", "js-tokens": "^4.0.0", "picocolors": "^1.1.1" }, @@ -70,55 +58,14 @@ "node": ">=6.9.0" } }, - "node_modules/@babel/compat-data": { - "version": "7.28.5", - "resolved": "https://registry.npmjs.org/@babel/compat-data/-/compat-data-7.28.5.tgz", - "integrity": "sha512-6uFXyCayocRbqhZOB+6XcuZbkMNimwfVGFji8CTZnCzOHVGvDqzvitu1re2AU5LROliz7eQPhB8CpAMvnx9EjA==", - 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"dev": "vite build --watch", - "build": "vite build", + "dev": "npm run build -- --watch", + "build": "node scripts/build.mjs", "typecheck": "tsc --noEmit" }, "dependencies": { @@ -17,12 +17,10 @@ "react-dom": "^19.1.0" }, "devDependencies": { - "@anywidget/vite": "^0.2.0", "@types/react": "^19.1.3", "@types/react-dom": "^19.1.4", - "@vitejs/plugin-react": "^4.3.0", "@webgpu/types": "^0.1.68", - "typescript": "^5.8.3", - "vite": "^5.2.0" + "esbuild": "^0.21.3", + "typescript": "^5.8.3" } } diff --git a/widget/src/quantem/widget/__init__.py b/widget/src/quantem/widget/__init__.py index dc98e36a..96d8aebc 100644 --- a/widget/src/quantem/widget/__init__.py +++ b/widget/src/quantem/widget/__init__.py @@ -1,7 +1,12 @@ -from importlib.metadata import version +from importlib.metadata import PackageNotFoundError, version from quantem.widget.show2d import Show2D from quantem.widget.show4dstem import Show4DSTEM -__version__ = version("quantem.widget") +try: + __version__ = version("quantem.widget") +except PackageNotFoundError: + # Source-tree imports (e.g. `PYTHONPATH=src pytest`) skip pip install. + __version__ = "0.0.0+local" + __all__ = ["Show2D", "Show4DSTEM"] diff --git a/widget/src/quantem/widget/array_utils.py b/widget/src/quantem/widget/array_utils.py index a38190e6..1913a846 100644 --- a/widget/src/quantem/widget/array_utils.py +++ b/widget/src/quantem/widget/array_utils.py @@ -1,68 +1,21 @@ -""" -Array utilities for widgets. Supports NumPy + PyTorch input. -""" - -from typing import Literal +"""Array utilities for widgets. NumPy + PyTorch input.""" import numpy as np - -try: - import torch - _HAS_TORCH = True -except ImportError: - _HAS_TORCH = False - - -ArrayBackend = Literal["numpy", "torch", "unknown"] - - -def get_array_backend(data) -> ArrayBackend: - """Detect array backend. Returns 'numpy', 'torch', or 'unknown'.""" - if _HAS_TORCH and isinstance(data, torch.Tensor): - return "torch" - if isinstance(data, np.ndarray): - return "numpy" - return "unknown" +import torch def to_numpy(data, dtype: np.dtype | None = None) -> np.ndarray: - """Convert NumPy or PyTorch array to NumPy. - - Parameters - ---------- - data : np.ndarray or torch.Tensor - Input array. - dtype : np.dtype, optional - Target dtype. - - Returns - ------- - np.ndarray - - Examples - -------- - >>> import numpy as np - >>> to_numpy(np.zeros((4, 4))) - >>> import torch - >>> to_numpy(torch.zeros(4, 4)) - - Raises - ------ - TypeError - If `data` is not a NumPy array or PyTorch tensor. - """ - backend = get_array_backend(data) - if backend == "torch": + """Convert NumPy / PyTorch / Dataset to NumPy.""" + if isinstance(data, torch.Tensor): result = data.detach().cpu().numpy() - elif backend == "numpy": + elif isinstance(data, np.ndarray): result = data else: - # Try np.asarray as last-resort fallback for things like Dataset arrays + # Last-resort fallback covers Dataset.__array__, dlpack-compatible objects, etc. try: result = np.asarray(data) except Exception as e: raise TypeError( - f"to_numpy expected a NumPy array or PyTorch tensor, got {type(data).__name__}. " - f"Convert your input via np.asarray(...) or tensor.cpu().numpy() first." + f"to_numpy expected a NumPy array or PyTorch tensor, got {type(data).__name__}." ) from e if dtype is not None: result = np.asarray(result, dtype=dtype) @@ -70,10 +23,7 @@ def to_numpy(data, dtype: np.dtype | None = None) -> np.ndarray: def _resize_image(img: np.ndarray, target_h: int, target_w: int) -> np.ndarray: - """Center-pad an image to (target_h, target_w) with zeros. - - Used to align gallery images of different shapes to a common canvas. - """ + """Center-pad image to (target_h, target_w) with zeros. For gallery alignment.""" h, w = img.shape[-2:] if h == target_h and w == target_w: return img @@ -84,28 +34,14 @@ def _resize_image(img: np.ndarray, target_h: int, target_w: int) -> np.ndarray: return np.pad(img, ((pad_top, pad_bot), (pad_left, pad_right)), mode="constant", constant_values=0) -def apply_shift(img: np.ndarray, dy: float, dx: float) -> np.ndarray: - """Sub-pixel image shift via bilinear interpolation. Used for diff alignment.""" - if not _HAS_TORCH: - # Fallback: integer roll only - return np.roll(img, (int(round(dy)), int(round(dx))), axis=(-2, -1)) - t = torch.from_numpy(img).float() - if t.ndim == 2: - t = t.unsqueeze(0).unsqueeze(0) - h, w = t.shape[-2:] - y = torch.arange(h, dtype=torch.float32) - dy - x = torch.arange(w, dtype=torch.float32) - dx - yy, xx = torch.meshgrid(y, x, indexing="ij") - grid = torch.stack(((xx / (w - 1)) * 2 - 1, (yy / (h - 1)) * 2 - 1), dim=-1).unsqueeze(0) - out = torch.nn.functional.grid_sample(t, grid, mode="bilinear", padding_mode="border", align_corners=True) - return out.squeeze().numpy() - - -def bin2d(img: np.ndarray, factor: int) -> np.ndarray: - """Reduce 2D image by integer binning factor. Mean of f×f blocks.""" +def bin2d(img: np.ndarray, factor: int, mode: str = "mean") -> np.ndarray: + """Reduce 2D image by integer binning factor. mean or sum of f×f blocks.""" if factor <= 1: return img h, w = img.shape[-2:] h2, w2 = h - h % factor, w - w % factor img = img[..., :h2, :w2] - return img.reshape(*img.shape[:-2], h2 // factor, factor, w2 // factor, factor).mean(axis=(-3, -1)) + blocks = img.reshape(*img.shape[:-2], h2 // factor, factor, w2 // factor, factor) + if mode == "sum": + return blocks.sum(axis=(-3, -1)) + return blocks.mean(axis=(-3, -1)) diff --git a/widget/src/quantem/widget/show2d.py b/widget/src/quantem/widget/show2d.py index cd2dff99..f2cbed6a 100644 --- a/widget/src/quantem/widget/show2d.py +++ b/widget/src/quantem/widget/show2d.py @@ -24,12 +24,7 @@ from quantem.core.datastructures import Dataset2d, Dataset3d from quantem.widget.array_utils import to_numpy, _resize_image -from quantem.widget.json_state import resolve_widget_version, save_state_file, unwrap_state_payload -from quantem.widget.tool_parity import ( - bind_tool_runtime_api, - build_tool_groups, - normalize_tool_groups, -) +from quantem.widget.state import resolve_widget_version, save_state_file, unwrap_state_payload @@ -94,8 +89,12 @@ class Show2D(anywidget.AnyWidget): Title to display above the image(s). cmap : str, default "inferno" Colormap name ("magma", "viridis", "gray", "inferno", "plasma"). - pixel_size : float, optional - Pixel size in angstroms for scale bar display. + sampling : float or tuple of float, optional + Pixel size per axis ``(row, col)``. Scalar broadcasts to both axes. + Used for scale bar display. Defaults to ``(1, 1)``. + units : str or list of str, optional + Unit string per axis. Scalar broadcasts to both. Common: ``"A"``, + ``"nm"``, ``"pixels"``. Defaults to ``["pixels", "pixels"]``. show_fft : bool, default False Show FFT and histogram panels. show_stats : bool, default True @@ -106,7 +105,7 @@ class Show2D(anywidget.AnyWidget): Use percentile-based contrast. vmin : float, optional Absolute minimum intensity for color mapping. When both vmin and vmax - are set, all gallery images share the same intensity scale — essential + are set, all gallery images share the same intensity scale: essential for A/B visual comparison. vmax : float, optional Absolute maximum intensity for color mapping. @@ -117,24 +116,8 @@ class Show2D(anywidget.AnyWidget): ``0`` uses the frontend default: 500 px for a single image, 300 px per image in gallery mode. Pass e.g. ``size=800`` to enlarge for a presentation, or ``size=200`` to compress alongside a control panel. - This controls **display only** — the underlying image resolution is + This controls **display only**: the underlying image resolution is never resampled; zooming into a 4K image preserves every pixel. - disabled_tools : list of str, optional - Tool groups to lock while still showing controls. Supported: - ``"display"``, ``"histogram"``, ``"stats"``, ``"navigation"``, - ``"view"``, ``"export"``, ``"roi"``, ``"profile"``, ``"all"``. - disable_* : bool, optional - Convenience flags (``disable_display``, ``disable_histogram``, - ``disable_stats``, ``disable_navigation``, ``disable_view``, - ``disable_export``, ``disable_roi``, ``disable_profile``, - ``disable_all``) equivalent to adding those keys to - ``disabled_tools``. - hidden_tools : list of str, optional - Tool groups to hide from the UI. Uses the same keys as - ``disabled_tools``. - hide_* : bool, optional - Convenience flags mirroring ``disable_*`` for ``hidden_tools``. - Attributes ---------- render_total_ms : int or None @@ -153,17 +136,61 @@ class Show2D(anywidget.AnyWidget): -------- >>> import numpy as np >>> from quantem.widget import Show2D - >>> - >>> # Single image with FFT - >>> Show2D(image, title="HRTEM Image", show_fft=True, pixel_size=1.0) - >>> - >>> # Gallery of multiple images - >>> labels = ["Raw", "Filtered", "FFT"] - >>> Show2D([img1, img2, img3], labels=labels, ncols=3) + + Single 2D NumPy array: + + >>> Show2D(np.random.rand(512, 512)) + + PyTorch tensor (CPU or GPU, any dtype): + + >>> import torch + >>> Show2D(torch.rand(512, 512)) + + 3D NumPy stack ``(N, H, W)`` rendered as a gallery: + + >>> Show2D(np.random.rand(6, 256, 256), ncols=3) + + List of arrays with different shapes (center-padded to a common canvas): + + >>> Show2D([np.random.rand(256, 256), np.random.rand(300, 400)]) + + quantem ``Dataset2d``: title, sampling, units auto-extracted: + + >>> from quantem.core.datastructures import Dataset2d + >>> ds = Dataset2d.from_array(np.random.rand(512, 512)) + >>> Show2D(ds) + + quantem ``Dataset3d``: gallery view of N frames with calibration: + + >>> from quantem.core.datastructures import Dataset3d + >>> ds = Dataset3d.from_array(np.random.rand(6, 256, 256)) + >>> Show2D(ds, ncols=3) + + A/B comparison with shared contrast and linked zoom/pan: + + >>> a, b = np.random.rand(512, 512), np.random.rand(512, 512) + >>> Show2D([a, b], vmin=0, vmax=1, link_zoom=True, link_pan=True) + + Per-image absolute contrast (one ``vmin``/``vmax`` per image): + + >>> Show2D([a, b], vmin=[0.0, 0.2], vmax=[1.0, 0.8]) + + Drift comparison: diff mode adds a ``A - B`` panel alongside the originals + (gallery becomes ``[A, B, A - B]``): + + >>> Show2D([a, b], diff_mode=True, link_zoom=True, link_pan=True) + + Large image: display-only canvas size (full resolution preserved): + + >>> Show2D(np.random.rand(4096, 4096), size=800) + + Static export to PDF or PNG (vector PDF for publication figures): + + >>> w = Show2D(np.random.rand(512, 512), sampling=0.5, units="nm") + >>> w.save_image("figure.pdf", dpi=150) """ _esm = pathlib.Path(__file__).parent / "static" / "show2d.js" - _css = pathlib.Path(__file__).parent / "static" / "show2d.css" # ========================================================================= # Core State @@ -201,6 +228,7 @@ class Show2D(anywidget.AnyWidget): # Scale Bar # ========================================================================= pixel_size = traitlets.Float(0.0).tag(sync=True) + pixel_unit = traitlets.Unicode("pixels").tag(sync=True) scale_bar_visible = traitlets.Bool(True).tag(sync=True) size = traitlets.Int(0).tag(sync=True) # Canvas rendering size in CSS pixels; 0 = frontend default smooth = traitlets.Bool(False).tag(sync=True) @@ -218,8 +246,6 @@ class Show2D(anywidget.AnyWidget): # ========================================================================= show_controls = traitlets.Bool(True).tag(sync=True) show_stats = traitlets.Bool(True).tag(sync=True) - disabled_tools = traitlets.List(traitlets.Unicode()).tag(sync=True) - hidden_tools = traitlets.List(traitlets.Unicode()).tag(sync=True) stats_mean = traitlets.List(traitlets.Float()).tag(sync=True) stats_min = traitlets.List(traitlets.Float()).tag(sync=True) stats_max = traitlets.List(traitlets.Float()).tag(sync=True) @@ -253,114 +279,24 @@ class Show2D(anywidget.AnyWidget): # ========================================================================= image_rotations = traitlets.List(traitlets.Int(), []).tag(sync=True) - @classmethod - def _normalize_tool_groups(cls, tool_groups) -> list[str]: - return normalize_tool_groups("Show2D", tool_groups) - - @classmethod - def _build_disabled_tools( - cls, - disabled_tools=None, - disable_display: bool = False, - disable_histogram: bool = False, - disable_stats: bool = False, - disable_navigation: bool = False, - disable_view: bool = False, - disable_export: bool = False, - disable_roi: bool = False, - disable_profile: bool = False, - disable_all: bool = False, - ) -> list[str]: - return build_tool_groups( - "Show2D", - tool_groups=disabled_tools, - all_flag=disable_all, - flag_map={ - "display": disable_display, - "histogram": disable_histogram, - "stats": disable_stats, - "navigation": disable_navigation, - "view": disable_view, - "export": disable_export, - "roi": disable_roi, - "profile": disable_profile, - }, - ) - - @classmethod - def _build_hidden_tools( - cls, - hidden_tools=None, - hide_display: bool = False, - hide_histogram: bool = False, - hide_stats: bool = False, - hide_navigation: bool = False, - hide_view: bool = False, - hide_export: bool = False, - hide_roi: bool = False, - hide_profile: bool = False, - hide_all: bool = False, - ) -> list[str]: - return build_tool_groups( - "Show2D", - tool_groups=hidden_tools, - all_flag=hide_all, - flag_map={ - "display": hide_display, - "histogram": hide_histogram, - "stats": hide_stats, - "navigation": hide_navigation, - "view": hide_view, - "export": hide_export, - "roi": hide_roi, - "profile": hide_profile, - }, - ) - - @traitlets.validate("disabled_tools") - def _validate_disabled_tools(self, proposal): - return self._normalize_tool_groups(proposal["value"]) - - @traitlets.validate("hidden_tools") - def _validate_hidden_tools(self, proposal): - return self._normalize_tool_groups(proposal["value"]) - def __init__( self, data: np.ndarray | list[np.ndarray], labels: list[str | None] = None, title: str = "", cmap: str | Colormap = Colormap.INFERNO, - pixel_size: float = 0.0, + sampling: float | tuple[float, float] | list[float] | None = None, + units: str | list[str] | None = None, scale_bar_visible: bool = True, show_fft: bool = False, fft_window: bool = True, show_controls: bool = True, show_stats: bool = True, + verbose: bool = True, log_scale: bool = False, auto_contrast: bool = False, vmin: float | list | None = None, vmax: float | list | None = None, - disabled_tools: list[str | None] = None, - disable_display: bool = False, - disable_histogram: bool = False, - disable_stats: bool = False, - disable_navigation: bool = False, - disable_view: bool = False, - disable_export: bool = False, - disable_roi: bool = False, - disable_profile: bool = False, - disable_all: bool = False, - hidden_tools: list[str | None] = None, - hide_display: bool = False, - hide_histogram: bool = False, - hide_stats: bool = False, - hide_navigation: bool = False, - hide_view: bool = False, - hide_export: bool = False, - hide_roi: bool = False, - hide_profile: bool = False, - hide_all: bool = False, ncols: int = 3, size: int = 0, smooth: bool = False, @@ -390,70 +326,41 @@ def __init__( with self.hold_sync(): self._init_sync( data=data, labels=labels, title=title, cmap=cmap, - pixel_size=pixel_size, scale_bar_visible=scale_bar_visible, + sampling=sampling, units=units, scale_bar_visible=scale_bar_visible, show_fft=show_fft, fft_window=fft_window, show_controls=show_controls, show_stats=show_stats, log_scale=log_scale, auto_contrast=auto_contrast, vmin=vmin, vmax=vmax, - disabled_tools=disabled_tools, - disable_display=disable_display, - disable_histogram=disable_histogram, - disable_stats=disable_stats, - disable_navigation=disable_navigation, - disable_view=disable_view, - disable_export=disable_export, - disable_roi=disable_roi, - disable_profile=disable_profile, - disable_all=disable_all, - hidden_tools=hidden_tools, - hide_display=hide_display, - hide_histogram=hide_histogram, - hide_stats=hide_stats, - hide_navigation=hide_navigation, - hide_view=hide_view, - hide_export=hide_export, - hide_roi=hide_roi, - hide_profile=hide_profile, - hide_all=hide_all, ncols=ncols, size=size, smooth=smooth, zoom=zoom, zoom_row=zoom_row, zoom_col=zoom_col, link_zoom=link_zoom, link_pan=link_pan, link_contrast=link_contrast, diff_mode=diff_mode, view_box=view_box, - display_bin=display_bin, state=state, _t0=_t0) + display_bin=display_bin, verbose=verbose, state=state, _t0=_t0) - def _init_sync(self, *, data, labels, title, cmap, pixel_size, + def _init_sync(self, *, data, labels, title, cmap, sampling, units, scale_bar_visible, show_fft, fft_window, show_controls, show_stats, log_scale, auto_contrast, - vmin, vmax, disabled_tools, - disable_display, disable_histogram, disable_stats, - disable_navigation, disable_view, disable_export, - disable_roi, disable_profile, disable_all, - hidden_tools, hide_display, hide_histogram, hide_stats, - hide_navigation, hide_view, hide_export, hide_roi, - hide_profile, hide_all, + vmin, vmax, ncols, size, smooth, zoom, zoom_row, zoom_col, link_zoom, link_pan, link_contrast, diff_mode, view_box, - display_bin, state, _t0): + display_bin, verbose, state, _t0): import time as _time + self._verbose = verbose self.widget_version = resolve_widget_version() self._display_data = None # initialized after data setup self._display_bin = 1 # First-class support for quantem Dataset2d / Dataset3d: - # extract array + auto-populate title, pixel_size from sampling+units. - # (Duck-typing fallback below covers any other object exposing the same API.) + # auto-extract array + sampling + units from the dataset object. if isinstance(data, (Dataset2d, Dataset3d)) or ( hasattr(data, "array") and hasattr(data, "name") and hasattr(data, "sampling") ): if not title and data.name: title = data.name - if pixel_size == 0.0 and hasattr(data, "units"): - units = list(data.units) - sampling_val = float(data.sampling[-1]) - if units[-1] in ("nm",): - pixel_size = sampling_val * 10 # nm → Å - elif units[-1] in ("Å", "angstrom", "A"): - pixel_size = sampling_val + if sampling is None: + sampling = tuple(float(s) for s in data.sampling[-2:]) + if units is None and hasattr(data, "units"): + units = list(data.units[-2:]) data = data.array # Convert NumPy / PyTorch / list inputs to a NumPy array. @@ -481,7 +388,7 @@ def _init_sync(self, *, data, labels, title, cmap, pixel_size, self._data = np.array(data, dtype=np.float32, copy=True) else: self._data = np.asarray(data, dtype=np.float32) - # Store originals for rotation reset — views into _data (no copy). + # Store originals for rotation reset: views into _data (no copy). # Only materialized as independent copies when a rotation is applied. self._data_original = [self._data[i] for i in range(self._data.shape[0])] self._originals_are_views = True @@ -499,7 +406,20 @@ def _init_sync(self, *, data, labels, title, cmap, pixel_size, # Options self.title = title self.cmap = cmap - self.pixel_size = pixel_size + # Resolve sampling + units to scalar pixel_size + pixel_unit (column axis). + # Scalar shorthand: sampling=0.5 → (0.5, 0.5). units="nm" → ["nm", "nm"]. + if sampling is None: + self.pixel_size = 0.0 + elif isinstance(sampling, (int, float)): + self.pixel_size = float(sampling) + else: + self.pixel_size = float(sampling[-1]) + if units is None: + self.pixel_unit = "pixels" + elif isinstance(units, str): + self.pixel_unit = units + else: + self.pixel_unit = str(units[-1]) self.scale_bar_visible = scale_bar_visible self.size = size self.smooth = smooth @@ -547,30 +467,6 @@ def _expand(v): else: self.vmin = vmin self.vmax = vmax - self.disabled_tools = self._build_disabled_tools( - disabled_tools=disabled_tools, - disable_display=disable_display, - disable_histogram=disable_histogram, - disable_stats=disable_stats, - disable_navigation=disable_navigation, - disable_view=disable_view, - disable_export=disable_export, - disable_roi=disable_roi, - disable_profile=disable_profile, - disable_all=disable_all, - ) - self.hidden_tools = self._build_hidden_tools( - hidden_tools=hidden_tools, - hide_display=hide_display, - hide_histogram=hide_histogram, - hide_stats=hide_stats, - hide_navigation=hide_navigation, - hide_view=hide_view, - hide_export=hide_export, - hide_roi=hide_roi, - hide_profile=hide_profile, - hide_all=hide_all, - ) self.ncols = ncols # Auto-bin for display: keep full-res in _data, send binned to JS. @@ -601,10 +497,11 @@ def _expand(v): self._display_data = bin2d(self._data, factor=self._display_bin, mode="mean") self.height = int(self._display_data.shape[1]) self.width = int(self._display_data.shape[2]) - if pixel_size > 0: - self.pixel_size = pixel_size * self._display_bin + if self.pixel_size > 0: + self.pixel_size = self.pixel_size * self._display_bin self._display_bin_factor = self._display_bin - print(f" Display bin {self._display_bin}×: {orig_h}×{orig_w} → {self.height}×{self.width} ({self._display_data.nbytes // 1024 // 1024} MB)") + if verbose: + print(f" Display bin {self._display_bin}×: {orig_h}×{orig_w} → {self.height}×{self.width} ({self._display_data.nbytes // 1024 // 1024} MB)") else: self._display_data = self._data self._display_bin_factor = 1 @@ -629,7 +526,7 @@ def _expand(v): # Stash wall-clock start on the instance; the observer below prints the # TRUE end-to-end time after JS signals first paint. The Python-only - # __init__ number is misleading for widget UX — a widget is not "done" + # __init__ number is misleading for widget UX: a widget is not "done" # until the browser has painted its first frame. self._init_t0 = _t0 self._init_py_elapsed_ms = (_time.perf_counter() - _t0) * 1000 @@ -646,13 +543,15 @@ def _on_first_render(self, change): mem = self._data.nbytes mem_str = f"{mem / (1 << 20):.0f} MB" if mem >= 1 << 20 else f"{mem / (1 << 10):.0f} KB" # Expose as attributes so tests and notebooks can assert on them. - # These are the ground truth for "did JS actually paint" — if they're + # These are the ground truth for "did JS actually paint": if they're # None, the JS side never signaled first render. self.render_total_ms = int(total_ms) self.render_python_build_ms = int(py_ms) self.render_wire_js_ms = int(total_ms - py_ms) + if not getattr(self, "_verbose", True): + return print( - f"Show2D: {shape} {mem_str} — " + f"Show2D: {shape} {mem_str}: " f"rendered in {total_ms:.0f} ms (Python build {py_ms:.0f} ms, " f"wire+JS {total_ms - py_ms:.0f} ms)", flush=True, @@ -660,7 +559,7 @@ def _on_first_render(self, change): # Detach observer: one-shot, we only care about the first paint. try: self.unobserve(self._on_first_render, names=["_js_rendered"]) - except Exception: + except (ValueError, KeyError): pass def set_image(self, data, labels=None): @@ -706,7 +605,8 @@ def set_image(self, data, labels=None): self.height = int(self._display_data.shape[1]) self.width = int(self._display_data.shape[2]) self._display_bin_factor = self._display_bin - print(f" Display bin {self._display_bin}×: {data.shape[1]}×{data.shape[2]} → {self.height}×{self.width}") + if getattr(self, "_verbose", True): + print(f" Display bin {self._display_bin}×: {data.shape[1]}×{data.shape[2]} → {self.height}×{self.width}") else: self._display_data = self._data self.height = int(data.shape[1]) @@ -900,7 +800,6 @@ def save_image( cb.set_ticklabels(tick_labels) if scalebar and self.pixel_size > 0: - from matplotlib.patches import FancyBboxPatch # Compute a nice scale bar length target_frac = 0.2 # ~20% of image width raw_length_px = target_frac * w @@ -942,9 +841,8 @@ def state_dict(self): "show_fft": self.show_fft, "fft_window": self.fft_window, "show_controls": self.show_controls, - "disabled_tools": self.disabled_tools, - "hidden_tools": self.hidden_tools, "pixel_size": self.pixel_size, + "pixel_unit": self.pixel_unit, "scale_bar_visible": self.scale_bar_visible, "size": self.size, "smooth": self.smooth, @@ -1012,10 +910,6 @@ def summary(self): if not self.fft_window: display += " (no window)" lines.append(f"Display: {display}") - if self.disabled_tools: - lines.append(f"Locked: {', '.join(self.disabled_tools)}") - if self.hidden_tools: - lines.append(f"Hidden: {', '.join(self.hidden_tools)}") if self.roi_active and self.roi_list: lines.append(f"ROI: {len(self.roi_list)} region(s)") if self.profile_line: @@ -1310,5 +1204,3 @@ def profile_distance(self): return dist_px * self.pixel_size return dist_px - -bind_tool_runtime_api(Show2D, "Show2D") diff --git a/widget/src/quantem/widget/show4dstem.py b/widget/src/quantem/widget/show4dstem.py index c514be2f..8cd0cb58 100644 --- a/widget/src/quantem/widget/show4dstem.py +++ b/widget/src/quantem/widget/show4dstem.py @@ -1,22 +1,9 @@ """ show4dstem: Fast interactive 4D-STEM viewer widget. -Apple MPS GPU limit: PyTorch's MPS backend (Apple Silicon) has a hard limit -of ~2.1 billion elements (INT_MAX = 2^31 - 1) per tensor. Datasets exceeding -this automatically fall back to CPU, which is still fast on Apple Silicon -thanks to unified memory (CPU and GPU share the same RAM). - -CUDA GPUs do not have this limit. - -Common 4D-STEM sizes (float32): - - Scan Detector Elements Size MPS? - 128×128 128×128 268M 1.0 GB yes - 128×128 256×256 1,074M 4.0 GB yes - 256×256 128×128 1,074M 4.0 GB yes - 256×256 192×192 2,416M 9.0 GB no (auto CPU, still fast) - 256×256 256×256 4,295M 16.0 GB no (auto CPU, still fast) - 512×512 256×256 17,180M 64.0 GB no (auto CPU) +Single chunked-torch path on every device (CUDA / MPS / CPU). Reductions cast +uint16 → float32 in scan-row chunks bounded by _CHUNK_BYTE_BUDGET, so transient +memory stays the same regardless of total dataset size. To reduce data size, bin k-space at the dataset level before viewing: @@ -38,19 +25,20 @@ import torch import traitlets +# Cap transient chunk memory at ~600 MB regardless of detector size. +# A 4096 × 192² × 4 byte float32 cast = 600 MB; a 4096 × 256² × 4 byte cast +# would be 1.0 GB. _chunk_rows() picks an N-rows-per-chunk that keeps the +# transient under this cap. +_CHUNK_BYTE_BUDGET = 600 * 1024 * 1024 + from quantem.core.config import validate_device from quantem.widget.array_utils import to_numpy -from quantem.widget.json_state import ( +from quantem.widget.state import ( build_json_header, resolve_widget_version, save_state_file, unwrap_state_payload, ) -from quantem.widget.tool_parity import ( - bind_tool_runtime_api, - build_tool_groups, - normalize_tool_groups, -) def _format_memory(nbytes: int) -> str: @@ -64,7 +52,6 @@ def _format_memory(nbytes: int) -> str: # Constants # ============================================================================ DEFAULT_BF_RATIO = 0.125 # BF disk radius as fraction of detector size (1/8) -SPARSE_MASK_THRESHOLD = 0.2 # Use sparse indexing below this mask coverage MIN_LOG_VALUE = 1e-10 # Minimum value for log scale to avoid log(0) DEFAULT_VI_ROI_RATIO = 0.15 # Default VI ROI size as fraction of scan dimension @@ -84,12 +71,14 @@ class Show4DSTEM(anywidget.AnyWidget): for time-series or tilt-series data. scan_shape : tuple, optional If data is flattened (N, det_rows, det_cols), provide scan dimensions. - pixel_size : float, optional - Pixel size in Å (real-space). Used for scale bar. - Auto-extracted from Dataset4dstem if not provided. - k_pixel_size : float, optional - Detector pixel size in mrad (k-space). Used for scale bar. - Auto-extracted from Dataset4dstem if not provided. + sampling : tuple of 4 floats, optional + Pixel size per axis ``(scan_row, scan_col, k_row, k_col)``. Scalar + broadcasts to all four axes. Defaults to ``(1, 1, 1, 1)``. + Auto-extracted from ``Dataset4dstem`` if not provided. + units : list of 4 str, optional + Unit string per axis. Common: ``["A", "A", "mrad", "mrad"]``. + Defaults to ``["pixels"] * 4``. Auto-extracted from + ``Dataset4dstem`` if not provided. center : tuple[float, float], optional (center_row, center_col) of the diffraction pattern in pixels. If not provided, defaults to detector center. @@ -100,43 +89,58 @@ class Show4DSTEM(anywidget.AnyWidget): frame_dim_label : str, optional Label for the frame dimension when 5D data is provided. Defaults to "Frame". Common values: "Tilt", "Time", "Focus". - disabled_tools : list of str, optional - Tool groups to lock while still showing controls. Supported: - ``"display"``, ``"histogram"``, ``"stats"``, ``"navigation"``, - ``"playback"``, ``"view"``, ``"export"``, ``"roi"``, - ``"profile"``, ``"fft"``, ``"virtual"``, ``"frame"``, ``"all"``. - disable_* : bool, optional - Convenience flags mirroring ``disabled_tools`` for each tool group, - plus ``disable_all``. - hidden_tools : list of str, optional - Tool groups to hide from the UI. Uses the same keys as - ``disabled_tools``. - hide_* : bool, optional - Convenience flags mirroring ``disable_*`` for ``hidden_tools``. - Examples -------- - >>> # From Dataset4dstem (calibration auto-extracted) - >>> from quantem.core.io.file_readers import read_emdfile_to_4dstem - >>> dataset = read_emdfile_to_4dstem("data.h5") - >>> Show4DSTEM(dataset) - - >>> # From raw array with manual calibration >>> import numpy as np - >>> data = np.random.rand(64, 64, 128, 128) - >>> Show4DSTEM(data, pixel_size=2.39, k_pixel_size=0.46) + >>> from quantem.widget import Show4DSTEM + + 4D NumPy array ``(scan_rows, scan_cols, det_rows, det_cols)``: + + >>> Show4DSTEM(np.random.rand(64, 64, 128, 128)) + + PyTorch tensor (CPU or GPU): + + >>> import torch + >>> Show4DSTEM(torch.rand(64, 64, 128, 128)) + + With explicit calibration (real-space Å, k-space mrad): + + >>> Show4DSTEM(np.random.rand(64, 64, 128, 128), + ... sampling=(2.39, 2.39, 0.46, 0.46), + ... units=["A", "A", "mrad", "mrad"]) + + quantem ``Dataset4dstem`` — calibration + units auto-extracted: + + >>> from quantem.core.datastructures import Dataset4dstem + >>> ds = Dataset4dstem.from_array(np.random.rand(64, 64, 128, 128)) + >>> Show4DSTEM(ds) + + Flattened scan ``(N, det_rows, det_cols)`` with explicit scan shape: - >>> # With raster animation - >>> widget = Show4DSTEM(dataset) - >>> widget.raster(step=2, interval_ms=50) + >>> Show4DSTEM(np.random.rand(4096, 128, 128), scan_shape=(64, 64)) - >>> # 5D time-series or tilt-series data - >>> data_5d = np.random.rand(20, 64, 64, 128, 128) # 20 frames - >>> Show4DSTEM(data_5d, frame_dim_label="Tilt") + Custom BF disk center and radius (overrides auto-detection): + + >>> Show4DSTEM(np.random.rand(64, 64, 128, 128), + ... center=(64, 64), bf_radius=12) + + 5D time-series or tilt-series ``(n_frames, scan_r, scan_c, det_r, det_c)``: + + >>> Show4DSTEM(np.random.rand(20, 64, 64, 128, 128), frame_dim_label="Tilt") + + Raster animation (scan path through 4D dataset): + + >>> w = Show4DSTEM(np.random.rand(64, 64, 128, 128)) + >>> w.raster(step=2, interval_ms=50) + + Static export to PDF or PNG (single panel or all four): + + >>> w = Show4DSTEM(np.random.rand(64, 64, 128, 128)) + >>> w.save_image("dp.pdf", view="diffraction") + >>> w.save_image("all.pdf", view="all") """ _esm = pathlib.Path(__file__).parent / "static" / "show4dstem.js" - _css = pathlib.Path(__file__).parent / "static" / "show4dstem.css" # Position in scan space widget_version = traitlets.Unicode("unknown").tag(sync=True) @@ -188,9 +192,7 @@ class Show4DSTEM(anywidget.AnyWidget): # ========================================================================= # Virtual Image (ROI-based, updates as you drag ROI on DP) # ========================================================================= - virtual_image_bytes = traitlets.Bytes(b"").tag(sync=True) # Raw float32 - vi_data_min = traitlets.Float(0.0).tag(sync=True) # Min of current VI for normalization - vi_data_max = traitlets.Float(1.0).tag(sync=True) # Max of current VI for normalization + virtual_image_bytes = traitlets.Bytes(b"").tag(sync=True) # Raw float32 (JS computes stats + range) # ========================================================================= # VI ROI (real-space region selection for summed DP) @@ -198,18 +200,25 @@ class Show4DSTEM(anywidget.AnyWidget): vi_roi_mode = traitlets.Unicode("off").tag(sync=True) # "off", "circle", "rect" vi_roi_center_row = traitlets.Float(0.0).tag(sync=True) vi_roi_center_col = traitlets.Float(0.0).tag(sync=True) + # Compound (row, col) trait — JS sets in one call; one observer fires; bytes + # never compute against split-trait state (old col + new row, or vice versa). + vi_roi_center = traitlets.List(traitlets.Float(), default_value=[0.0, 0.0]).tag(sync=True) vi_roi_radius = traitlets.Float(5.0).tag(sync=True) vi_roi_width = traitlets.Float(10.0).tag(sync=True) vi_roi_height = traitlets.Float(10.0).tag(sync=True) - summed_dp_bytes = traitlets.Bytes(b"").tag(sync=True) # Summed DP from VI ROI - summed_dp_count = traitlets.Int(0).tag(sync=True) # Number of positions summed + # Reduction over scan positions inside vi_roi: mean is default (size-invariant DP), + # sum scales with area (quantitative counts), max picks brightest position per detector pixel. + vi_roi_reduce = traitlets.Unicode("mean").tag(sync=True) + vi_roi_dp_bytes = traitlets.Bytes(b"").tag(sync=True) # Reduced DP from VI ROI # ========================================================================= # Scale Bar # ========================================================================= - pixel_size = traitlets.Float(1.0).tag(sync=True) # Å per pixel (real-space) - k_pixel_size = traitlets.Float(1.0).tag(sync=True) # mrad per pixel (k-space) - k_calibrated = traitlets.Bool(False).tag(sync=True) # True if k-space has mrad calibration + pixel_size = traitlets.Float(1.0).tag(sync=True) # real-space pixel size (col axis) + pixel_unit = traitlets.Unicode("pixels").tag(sync=True) + k_pixel_size = traitlets.Float(1.0).tag(sync=True) # k-space pixel size (col axis) + k_pixel_unit = traitlets.Unicode("pixels").tag(sync=True) + k_calibrated = traitlets.Bool(False).tag(sync=True) # True if k-space has real units # ========================================================================= # Path Animation (programmatic crosshair control) @@ -223,14 +232,13 @@ class Show4DSTEM(anywidget.AnyWidget): # ========================================================================= # Auto-detection trigger (frontend sets to True, backend resets to False) # ========================================================================= - auto_detect_trigger = traitlets.Bool(False).tag(sync=True) # ========================================================================= # Statistics for display (mean, min, max, std) # ========================================================================= - dp_stats = traitlets.List(traitlets.Float(), default_value=[0.0, 0.0, 0.0, 0.0]).tag(sync=True) - vi_stats = traitlets.List(traitlets.Float(), default_value=[0.0, 0.0, 0.0, 0.0]).tag(sync=True) - mask_dc = traitlets.Bool(True).tag(sync=True) # Mask center pixel for DP stats + # dp_stats and vi_stats are computed JS-side from frame_bytes / virtual_image_bytes. + # Keeping them out of Python traits eliminates a 4-message comm race that produced + # mismatched bytes/min/max on rapid preset/ROI changes. # ========================================================================= # Display settings (synced for programmatic export parity) @@ -239,13 +247,9 @@ class Show4DSTEM(anywidget.AnyWidget): vi_colormap = traitlets.Unicode("inferno").tag(sync=True) fft_colormap = traitlets.Unicode("inferno").tag(sync=True) - dp_scale_mode = traitlets.Unicode("linear").tag(sync=True) # "linear" | "log" | "power" - vi_scale_mode = traitlets.Unicode("linear").tag(sync=True) # "linear" | "log" | "power" - fft_scale_mode = traitlets.Unicode("linear").tag(sync=True) # "linear" | "log" | "power" - - dp_power_exp = traitlets.Float(0.5).tag(sync=True) - vi_power_exp = traitlets.Float(0.5).tag(sync=True) - fft_power_exp = traitlets.Float(0.5).tag(sync=True) + dp_scale_mode = traitlets.Unicode("linear").tag(sync=True) # "linear" | "log" + vi_scale_mode = traitlets.Unicode("linear").tag(sync=True) # "linear" | "log" + fft_scale_mode = traitlets.Unicode("linear").tag(sync=True) # "linear" | "log" dp_vmin_pct = traitlets.Float(0.0).tag(sync=True) dp_vmax_pct = traitlets.Float(100.0).tag(sync=True) @@ -262,14 +266,19 @@ class Show4DSTEM(anywidget.AnyWidget): fft_auto = traitlets.Bool(True).tag(sync=True) show_fft = traitlets.Bool(False).tag(sync=True) + # Single-trait preset request: JS sets to "bf"/"abf"/"adf"/"haadf" → Python + # observer calls apply_preset() which batches the 5 ROI trait writes + # atomically. Avoids the JS-side ordering race where individual roi_mode/ + # radius/center traits would commit in separate comm messages. + _preset_request = traitlets.Unicode("").tag(sync=True) fft_window = traitlets.Bool(True).tag(sync=True) show_controls = traitlets.Bool(True).tag(sync=True) dp_show_colorbar = traitlets.Bool(False).tag(sync=True) - export_default_view = traitlets.Unicode("all").tag(sync=True) - export_default_format = traitlets.Unicode("png").tag(sync=True) - export_include_overlays = traitlets.Bool(True).tag(sync=True) - export_include_scalebar = traitlets.Bool(True).tag(sync=True) - export_default_dpi = traitlets.Int(300).tag(sync=True) + # VI panel auto-contrast (1st/99th percentile clip) and CSS smoothing. + # DP panel doesn't need either — Bragg spots are best read with nearest- + # neighbor + the slider's percentile range. + vi_auto_contrast = traitlets.Bool(False).tag(sync=True) + vi_smooth = traitlets.Bool(False).tag(sync=True) # ========================================================================= # Frame Animation (5D time/tilt series) @@ -294,139 +303,18 @@ class Show4DSTEM(anywidget.AnyWidget): profile_width = traitlets.Int(1).tag(sync=True) # ========================================================================= - # Tool visibility / locking - # ========================================================================= - disabled_tools = traitlets.List(traitlets.Unicode()).tag(sync=True) - hidden_tools = traitlets.List(traitlets.Unicode()).tag(sync=True) - - @classmethod - def _normalize_tool_groups(cls, tool_groups) -> list[str]: - return normalize_tool_groups("Show4DSTEM", tool_groups) - - @classmethod - def _build_disabled_tools( - cls, - disabled_tools=None, - disable_display: bool = False, - disable_histogram: bool = False, - disable_stats: bool = False, - disable_navigation: bool = False, - disable_playback: bool = False, - disable_view: bool = False, - disable_export: bool = False, - disable_roi: bool = False, - disable_profile: bool = False, - disable_fft: bool = False, - disable_virtual: bool = False, - disable_frame: bool = False, - disable_all: bool = False, - ) -> list[str]: - return build_tool_groups( - "Show4DSTEM", - tool_groups=disabled_tools, - all_flag=disable_all, - flag_map={ - "display": disable_display, - "histogram": disable_histogram, - "stats": disable_stats, - "navigation": disable_navigation, - "playback": disable_playback, - "view": disable_view, - "export": disable_export, - "roi": disable_roi, - "profile": disable_profile, - "fft": disable_fft, - "virtual": disable_virtual, - "frame": disable_frame, - }, - ) - - @classmethod - def _build_hidden_tools( - cls, - hidden_tools=None, - hide_display: bool = False, - hide_histogram: bool = False, - hide_stats: bool = False, - hide_navigation: bool = False, - hide_playback: bool = False, - hide_view: bool = False, - hide_export: bool = False, - hide_roi: bool = False, - hide_profile: bool = False, - hide_fft: bool = False, - hide_virtual: bool = False, - hide_frame: bool = False, - hide_all: bool = False, - ) -> list[str]: - return build_tool_groups( - "Show4DSTEM", - tool_groups=hidden_tools, - all_flag=hide_all, - flag_map={ - "display": hide_display, - "histogram": hide_histogram, - "stats": hide_stats, - "navigation": hide_navigation, - "playback": hide_playback, - "view": hide_view, - "export": hide_export, - "roi": hide_roi, - "profile": hide_profile, - "fft": hide_fft, - "virtual": hide_virtual, - "frame": hide_frame, - }, - ) - - @traitlets.validate("disabled_tools") - def _validate_disabled_tools(self, proposal): - return self._normalize_tool_groups(proposal["value"]) - - @traitlets.validate("hidden_tools") - def _validate_hidden_tools(self, proposal): - return self._normalize_tool_groups(proposal["value"]) - def __init__( self, data: "Dataset4dstem | np.ndarray", scan_shape: tuple[int, int] | None = None, - pixel_size: float | None = None, - k_pixel_size: float | None = None, + sampling: tuple[float, ...] | list[float] | None = None, + units: list[str] | tuple[str, ...] | None = None, center: tuple[float, float] | None = None, bf_radius: float | None = None, - precompute_virtual_images: bool = False, + precompute_virtual_images: bool = True, frame_dim_label: str | None = None, frame_labels: list[str] | None = None, title: str = "", - disabled_tools: list[str] | None = None, - disable_display: bool = False, - disable_histogram: bool = False, - disable_stats: bool = False, - disable_navigation: bool = False, - disable_playback: bool = False, - disable_view: bool = False, - disable_export: bool = False, - disable_roi: bool = False, - disable_profile: bool = False, - disable_fft: bool = False, - disable_virtual: bool = False, - disable_frame: bool = False, - disable_all: bool = False, - hidden_tools: list[str] | None = None, - hide_display: bool = False, - hide_histogram: bool = False, - hide_stats: bool = False, - hide_navigation: bool = False, - hide_playback: bool = False, - hide_view: bool = False, - hide_export: bool = False, - hide_roi: bool = False, - hide_profile: bool = False, - hide_fft: bool = False, - hide_virtual: bool = False, - hide_frame: bool = False, - hide_all: bool = False, show_fft: bool = False, fft_window: bool = True, show_controls: bool = True, @@ -445,60 +333,38 @@ def __init__( _io_labels = None - # Extract calibration from Dataset4dstem if provided - k_calibrated = False + # Auto-extract sampling + units from Dataset4dstem if available. if hasattr(data, "sampling") and hasattr(data, "array"): - # Dataset4dstem: extract calibration and array - # sampling = [scan_rows, scan_cols, det_rows, det_cols] if not title and hasattr(data, "name") and data.name: title = str(data.name) - units = getattr(data, "units", ["pixels"] * 4) - if pixel_size is None and units[0] in ("Å", "angstrom", "A", "nm"): - pixel_size = float(data.sampling[0]) - if units[0] == "nm": - pixel_size *= 10 # Convert nm to Å - if k_pixel_size is None and units[2] in ("mrad", "1/Å", "1/A"): - k_pixel_size = float(data.sampling[2]) - k_calibrated = True + if sampling is None: + sampling = tuple(float(s) for s in data.sampling) + if units is None and hasattr(data, "units"): + units = list(data.units) data = data.array + # Resolve sampling + units (4 axes for 4D-STEM): + # [scan_row, scan_col, k_row, k_col]. Scalar/None broadcast to (1, 1, 1, 1). + if sampling is None: + sampling = (1.0, 1.0, 1.0, 1.0) + elif isinstance(sampling, (int, float)): + sampling = (float(sampling),) * 4 + else: + sampling = tuple(float(s) for s in sampling) + if units is None: + units = ["pixels"] * 4 + elif isinstance(units, str): + units = [units] * 4 + else: + units = [str(u) for u in units] + self.title = title - # Store calibration values (default to 1.0 if not provided) - self.pixel_size = pixel_size if pixel_size is not None else 1.0 - self.k_pixel_size = k_pixel_size if k_pixel_size is not None else 1.0 - self.k_calibrated = k_calibrated or (k_pixel_size is not None) - self.disabled_tools = self._build_disabled_tools( - disabled_tools=disabled_tools, - disable_display=disable_display, - disable_histogram=disable_histogram, - disable_stats=disable_stats, - disable_navigation=disable_navigation, - disable_playback=disable_playback, - disable_view=disable_view, - disable_export=disable_export, - disable_roi=disable_roi, - disable_profile=disable_profile, - disable_fft=disable_fft, - disable_virtual=disable_virtual, - disable_frame=disable_frame, - disable_all=disable_all, - ) - self.hidden_tools = self._build_hidden_tools( - hidden_tools=hidden_tools, - hide_display=hide_display, - hide_histogram=hide_histogram, - hide_stats=hide_stats, - hide_navigation=hide_navigation, - hide_playback=hide_playback, - hide_view=hide_view, - hide_export=hide_export, - hide_roi=hide_roi, - hide_profile=hide_profile, - hide_fft=hide_fft, - hide_virtual=hide_virtual, - hide_frame=hide_frame, - hide_all=hide_all, - ) + self.pixel_size = sampling[1] # scan_col axis (horizontal scale bar) + self.pixel_unit = units[1] if len(units) > 1 else "pixels" + self.k_pixel_size = sampling[3] if len(sampling) > 3 else 1.0 + self.k_pixel_unit = units[3] if len(units) > 3 else "pixels" + # k-space considered calibrated when its unit is real (mrad, 1/Å, etc.). + self.k_calibrated = self.k_pixel_unit not in ("pixels", "") self.show_fft = show_fft self.fft_window = fft_window self.show_controls = show_controls @@ -508,44 +374,40 @@ def __init__( self.vi_vmax = vi_vmax # Path animation (configured via set_path() or raster()) self._path_points: list[tuple[int, int]] = [] - # Named user presets saved during this session - self._named_presets: dict[str, dict[str, Any]] = {} - # Session-scoped reproducibility log for all export calls - self._export_session_id = uuid4().hex - self._export_session_started_utc = datetime.now(timezone.utc).isoformat() - self._export_log: list[dict[str, Any]] = [] - # Sparse sampling state (for streaming/adaptive acquisition workflows) - self._sparse_samples: dict[tuple[int, int, int], np.ndarray] = {} - self._sparse_order: list[tuple[int, int, int]] = [] - # Convert to NumPy then PyTorch tensor using quantem device config - data_np = to_numpy(data) - device_str, _ = validate_device(None) # Get device from quantem config - self._device = torch.device(device_str) - # Remove saturated hot pixels in numpy (before any torch conversion) - saturated_value = 65535.0 if data_np.dtype == np.uint16 else 255.0 if data_np.dtype == np.uint8 else None - if data_np.dtype != np.float32: - _tc = time.perf_counter() - data_np = data_np.astype(np.float32) - if _verbose: - print(f" astype float32: {time.perf_counter() - _tc:.2f}s") - if saturated_value is not None: - data_np[data_np >= saturated_value] = 0 + # Suppress per-trait recompute during apply_preset batch writes + self._suppress_roi_recompute = False + # Torch tensor input keeps its device (lets user pin a specific GPU via + # `data.cuda(1)`). NumPy / Dataset input gets default-validated device. + if isinstance(data, torch.Tensor): + self._device = data.device + self._data_pre = data + data_np = None + else: + device_str, _ = validate_device(None) + self._device = torch.device(device_str) + data_np = to_numpy(data) + self._data_pre = None + self._saturation_value = ( + 65535 if data_np.dtype == np.uint16 + else 255 if data_np.dtype == np.uint8 + else None + ) # Handle dimensionality — 5D loads eagerly for instant frame switching - ndim = data_np.ndim + # Resolve shape from whichever input path we took + shape = tuple(self._data_pre.shape) if self._data_pre is not None else data_np.shape + size_elements = int(np.prod(shape)) + ndim = len(shape) _tc = time.perf_counter() if ndim == 5: - self.n_frames = data_np.shape[0] - self._scan_shape = (data_np.shape[1], data_np.shape[2]) - self._det_shape = (data_np.shape[3], data_np.shape[4]) - if data_np.size > 2**31 - 1 and device_str == "mps": - self._device = torch.device("cpu") - self._data = torch.from_numpy(data_np).to(self._device) + self.n_frames = shape[0] + self._scan_shape = (shape[1], shape[2]) + self._det_shape = (shape[3], shape[4]) elif ndim == 3: self.n_frames = 1 if scan_shape is not None: self._scan_shape = scan_shape else: - n = data_np.shape[0] + n = shape[0] side = int(n ** 0.5) if side * side != n: raise ValueError( @@ -553,24 +415,45 @@ def __init__( f"Provide scan_shape explicitly." ) self._scan_shape = (side, side) - self._det_shape = (data_np.shape[1], data_np.shape[2]) - # MPS backend can't handle tensors >INT_MAX elements; fall back to CPU - if data_np.size > 2**31 - 1 and device_str == "mps": - self._device = torch.device("cpu") - self._data = torch.from_numpy(data_np).to(self._device) + self._det_shape = (shape[1], shape[2]) elif ndim == 4: self.n_frames = 1 - self._scan_shape = (data_np.shape[0], data_np.shape[1]) - self._det_shape = (data_np.shape[2], data_np.shape[3]) - if data_np.size > 2**31 - 1 and device_str == "mps": - self._device = torch.device("cpu") - self._data = torch.from_numpy(data_np).to(self._device) + self._scan_shape = (shape[0], shape[1]) + self._det_shape = (shape[2], shape[3]) else: - raise ValueError(f"Show4DSTEM expects a 3D ((N, det_h, det_w) flat-scan), 4D ((scan_h, scan_w, det_h, det_w)), or 5D ((n_frames, scan_h, scan_w, det_h, det_w)) array. Got {ndim}D. Reshape with array.reshape((scan_h, scan_w, det_h, det_w)) or pass a Dataset4dstem.") + raise ValueError(f"Show4DSTEM expects a 3D ((N, det_h, det_w) flat-scan), 4D ((scan_h, scan_w, det_h, det_w)), or 5D ((n_frames, scan_h, scan_w, det_h, det_w)) array. Got {ndim}D.") + if self._data_pre is not None: + self._data = self._data_pre if self._data_pre.device == self._device else self._data_pre.to(self._device) + del self._data_pre + else: + self._data = torch.from_numpy(data_np).to(self._device) + # Saturation filter: zero detector pixels at full-scale (65535 / 255). + # PyTorch lacks unsigned int comparison kernels, but uint16 viewed + # as int16 has identical bytes (65535 → -1) and int16 comparison + # works on every device. Apply in scan-row chunks so the transient + # bool mask stays bounded (≤600 MB) and fits constrained-VRAM + # devices (Mac 24 GB unified, etc.). View-write keeps native dtype. + sat = getattr(self, "_saturation_value", None) + view_dtype = ( + torch.int16 if sat is not None and self._data.dtype == torch.uint16 + else torch.int8 if sat is not None and self._data.dtype == torch.uint8 + else None + ) + if view_dtype is not None: + view = self._data.view(view_dtype).reshape(-1, *self._det_shape) + rows = view.shape[0] + # Bool mask transient = positions × det_h × det_w bytes; cap at budget. + pos_per_chunk = max(1, _CHUNK_BYTE_BUDGET // max(1, self._det_shape[0] * self._det_shape[1])) + for i in range(0, rows, pos_per_chunk): + chunk = view[i:i + pos_per_chunk] + chunk.masked_fill_(chunk == -1, 0) + # Keep native dtype (uint8/uint16) to bound memory at ~ data_size. + # Reductions cast in chunks (bounded transient). if _verbose: if str(self._device) == "mps": torch.mps.synchronize() - print(f" to {self._device}: {time.perf_counter() - _tc:.2f}s ({data_np.nbytes / 1e9:.1f} GB)") + n_bytes = self._data.element_size() * self._data.numel() + print(f" to {self._device}: {time.perf_counter() - _tc:.2f}s ({n_bytes / 1e9:.1f} GB)") self.shape_rows = self._scan_shape[0] self.shape_cols = self._scan_shape[1] @@ -586,17 +469,20 @@ def __init__( self._frame_labels = resolved_labels if resolved_labels: self.frame_labels = list(resolved_labels) - # Histogram axis range — first frame is enough (JS does per-frame percentile clipping) + # Histogram axis range — first frame is enough (JS does per-frame percentile clipping). + # Cast to float for min/max reductions: PyTorch CUDA lacks integer min/max kernels, + # and the first slice is tiny (144 KB at 192×192) so the cast is free. first_frame = self._data[0] if self._data.ndim == 5 else self._data - self.dp_global_min = max(float(first_frame.min()), MIN_LOG_VALUE) - self.dp_global_max = float(first_frame.max()) + first_frame_sample = first_frame[0] if first_frame.ndim >= 3 else first_frame + if not torch.is_floating_point(first_frame_sample): + first_frame_sample = first_frame_sample.float() + self.dp_global_min = max(float(first_frame_sample.min()), MIN_LOG_VALUE) + self.dp_global_max = float(first_frame_sample.max()) # Cache coordinate tensors for mask creation (avoid repeated torch.arange) self._det_row_coords = torch.arange(self.det_rows, device=self._device, dtype=torch.float32)[:, None] self._det_col_coords = torch.arange(self.det_cols, device=self._device, dtype=torch.float32)[None, :] self._scan_row_coords = torch.arange(self.shape_rows, device=self._device, dtype=torch.float32)[:, None] self._scan_col_coords = torch.arange(self.shape_cols, device=self._device, dtype=torch.float32)[None, :] - self._sparse_mask = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=bool) - self._dose_map = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=np.float32) # Setup center and BF radius det_size = min(self.det_rows, self.det_cols) if center is not None and bf_radius is not None: @@ -628,6 +514,7 @@ def __init__( self._cached_bf_virtual = None self._cached_abf_virtual = None self._cached_adf_virtual = None + self._cached_haadf_virtual = None if precompute_virtual_images and self.n_frames == 1: self._precompute_common_virtual_images() @@ -662,9 +549,9 @@ def __init__( # Frame animation (5D): observe frame_idx changes from frontend self.observe(self._on_frame_idx_change, names=["frame_idx"]) + self.observe(self._on_preset_request, names=["_preset_request"]) # Auto-detect trigger: observe changes from frontend - self.observe(self._on_auto_detect_trigger, names=["auto_detect_trigger"]) # VI ROI: observe changes for summed DP computation # Initialize VI ROI center to scan center with reasonable default sizes @@ -677,8 +564,9 @@ def __init__( self.vi_roi_height = float(default_roi_size) self.observe(self._on_vi_roi_change, names=[ "vi_roi_mode", "vi_roi_center_row", "vi_roi_center_col", - "vi_roi_radius", "vi_roi_width", "vi_roi_height" + "vi_roi_radius", "vi_roi_width", "vi_roi_height", "vi_roi_reduce" ]) + self.observe(self._on_vi_roi_center_change, names=["vi_roi_center"]) if state is not None: if isinstance(state, (str, pathlib.Path)): @@ -700,16 +588,12 @@ def set_image(self, data, scan_shape=None): data = data.array data_np = to_numpy(data) saturated_value = 65535.0 if data_np.dtype == np.uint16 else 255.0 if data_np.dtype == np.uint8 else None - if data_np.dtype != np.float32: - data_np = data_np.astype(np.float32) if saturated_value is not None: data_np[data_np >= saturated_value] = 0 if data_np.ndim == 5: self.n_frames = data_np.shape[0] self._scan_shape = (data_np.shape[1], data_np.shape[2]) self._det_shape = (data_np.shape[3], data_np.shape[4]) - if data_np.size > 2**31 - 1 and str(self._device) == "mps": - self._device = torch.device("cpu") self._data = torch.from_numpy(data_np).to(self._device) elif data_np.ndim == 3: self.n_frames = 1 @@ -736,19 +620,19 @@ def set_image(self, data, scan_shape=None): self.det_rows = self._det_shape[0] self.det_cols = self._det_shape[1] first_frame = self._data[0] if self._data.ndim == 5 else self._data - self.dp_global_min = max(float(first_frame.min()), MIN_LOG_VALUE) - self.dp_global_max = float(first_frame.max()) + first_frame_sample = first_frame[0] if first_frame.ndim >= 3 else first_frame + if not torch.is_floating_point(first_frame_sample): + first_frame_sample = first_frame_sample.float() + self.dp_global_min = max(float(first_frame_sample.min()), MIN_LOG_VALUE) + self.dp_global_max = float(first_frame_sample.max()) self._det_row_coords = torch.arange(self.det_rows, device=self._device, dtype=torch.float32)[:, None] self._det_col_coords = torch.arange(self.det_cols, device=self._device, dtype=torch.float32)[None, :] self._scan_row_coords = torch.arange(self.shape_rows, device=self._device, dtype=torch.float32)[:, None] self._scan_col_coords = torch.arange(self.shape_cols, device=self._device, dtype=torch.float32)[None, :] - self._sparse_mask = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=bool) - self._dose_map = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=np.float32) - self._sparse_samples = {} - self._sparse_order = [] self._cached_bf_virtual = None self._cached_abf_virtual = None self._cached_adf_virtual = None + self._cached_haadf_virtual = None with self.hold_trait_notifications(): self.pos_row = min(self.pos_row, self.shape_rows - 1) self.pos_col = min(self.pos_col, self.shape_cols - 1) @@ -756,7 +640,6 @@ def set_image(self, data, scan_shape=None): self._update_frame() def __repr__(self) -> str: - k_unit = "mrad" if self.k_calibrated else "px" shape = ( f"({self.n_frames}, {self.shape_rows}, {self.shape_cols}, {self.det_rows}, {self.det_cols})" if self.n_frames > 1 @@ -766,7 +649,7 @@ def __repr__(self) -> str: title_info = f", title='{self.title}'" if self.title else "" return ( f"Show4DSTEM(shape={shape}, " - f"sampling=({self.pixel_size} Å, {self.k_pixel_size} {k_unit}), " + f"sampling=({self.pixel_size} {self.pixel_unit}, {self.k_pixel_size} {self.k_pixel_unit}), " f"pos=({self.pos_row}, {self.pos_col}){frame_info}{title_info})" ) @@ -776,7 +659,9 @@ def state_dict(self): "pos_row": self.pos_row, "pos_col": self.pos_col, "pixel_size": self.pixel_size, + "pixel_unit": self.pixel_unit, "k_pixel_size": self.k_pixel_size, + "k_pixel_unit": self.k_pixel_unit, "k_calibrated": self.k_calibrated, "center_row": self.center_row, "center_col": self.center_col, @@ -795,16 +680,13 @@ def state_dict(self): "vi_roi_radius": self.vi_roi_radius, "vi_roi_width": self.vi_roi_width, "vi_roi_height": self.vi_roi_height, - "mask_dc": self.mask_dc, + "vi_roi_reduce": self.vi_roi_reduce, "dp_colormap": self.dp_colormap, "vi_colormap": self.vi_colormap, "fft_colormap": self.fft_colormap, "dp_scale_mode": self.dp_scale_mode, "vi_scale_mode": self.vi_scale_mode, "fft_scale_mode": self.fft_scale_mode, - "dp_power_exp": self.dp_power_exp, - "vi_power_exp": self.vi_power_exp, - "fft_power_exp": self.fft_power_exp, "dp_vmin_pct": self.dp_vmin_pct, "dp_vmax_pct": self.dp_vmax_pct, "vi_vmin_pct": self.vi_vmin_pct, @@ -820,11 +702,8 @@ def state_dict(self): "fft_window": self.fft_window, "show_controls": self.show_controls, "dp_show_colorbar": self.dp_show_colorbar, - "export_default_view": self.export_default_view, - "export_default_format": self.export_default_format, - "export_include_overlays": self.export_include_overlays, - "export_include_scalebar": self.export_include_scalebar, - "export_default_dpi": self.export_default_dpi, + "vi_auto_contrast": self.vi_auto_contrast, + "vi_smooth": self.vi_smooth, "path_interval_ms": self.path_interval_ms, "path_loop": self.path_loop, "profile_line": self.profile_line, @@ -836,8 +715,6 @@ def state_dict(self): "frame_fps": self.frame_fps, "frame_reverse": self.frame_reverse, "frame_boomerang": self.frame_boomerang, - "disabled_tools": self.disabled_tools, - "hidden_tools": self.hidden_tools, } def save(self, path: str): @@ -881,16 +758,11 @@ def free(self): gc.collect() if device == "mps": try: - import torch torch.mps.empty_cache() - except Exception: + except AttributeError: pass elif device.startswith("cuda"): - try: - import torch - torch.cuda.empty_cache() - except Exception: - pass + torch.cuda.empty_cache() if nbytes > 0: print(f"freed {_format_memory(nbytes)} ({device})") @@ -912,15 +784,10 @@ def summary(self): lines.append(f"Labels: {self._frame_labels}") else: lines.append(f"Labels: {self._frame_labels[:3]} ... ({len(self._frame_labels)} total)") - lines.append(f"Scan: {self.shape_rows}×{self.shape_cols} ({self.pixel_size:.2f} Å/px)") - k_unit = "mrad" if self.k_calibrated else "px" - lines.append(f"Detector: {self.det_rows}×{self.det_cols} ({self.k_pixel_size:.4f} {k_unit}/px)") + lines.append(f"Scan: {self.shape_rows}×{self.shape_cols} ({self.pixel_size:.2f} {self.pixel_unit}/px)") + lines.append(f"Detector: {self.det_rows}×{self.det_cols} ({self.k_pixel_size:.4f} {self.k_pixel_unit}/px)") lines.append(f"Position: ({self.pos_row}, {self.pos_col})") lines.append(f"Center: ({self.center_row:.1f}, {self.center_col:.1f}) BF r={self.bf_radius:.1f} px") - display_parts = [] - if self.mask_dc: - display_parts.append("DC masked") - lines.append(f"Display: {', '.join(display_parts) if display_parts else 'default'}") if self.roi_active: lines.append(f"ROI: {self.roi_mode} at ({self.roi_center_row:.1f}, {self.roi_center_col:.1f}) r={self.roi_radius:.1f}") if self.vi_roi_mode != "off": @@ -945,10 +812,6 @@ def summary(self): if self.profile_line and len(self.profile_line) == 2: p0, p1 = self.profile_line[0], self.profile_line[1] lines.append(f"Profile: ({p0['row']:.0f}, {p0['col']:.0f}) -> ({p1['row']:.0f}, {p1['col']:.0f}) width={self.profile_width}") - if self.disabled_tools: - lines.append(f"Locked: {', '.join(self.disabled_tools)}") - if self.hidden_tools: - lines.append(f"Hidden: {', '.join(self.hidden_tools)}") print("\n".join(lines)) # ========================================================================= @@ -1124,12 +987,12 @@ def _on_path_index_change(self, change): self.pos_row = max(0, min(self.shape_rows - 1, row)) self.pos_col = max(0, min(self.shape_cols - 1, col)) - def _on_auto_detect_trigger(self, change): - """Called when auto_detect_trigger is set to True from frontend.""" - if change["new"]: - self.auto_detect_center() - # Reset trigger to allow re-triggering - self.auto_detect_trigger = False + def _on_preset_request(self, change): + """JS preset shortcut → atomic apply_preset (no per-trait race).""" + name = (change.get("new") or "").strip().lower() + if name in ("bf", "abf", "adf", "haadf"): + self.apply_preset(name) + self._preset_request = "" # consume trigger def _on_frame_idx_change(self, change=None): """Called when frame_idx changes (5D time/tilt series). @@ -1143,12 +1006,13 @@ def _on_frame_idx_change(self, change=None): self._cached_bf_virtual = None self._cached_abf_virtual = None self._cached_adf_virtual = None + self._cached_haadf_virtual = None # Recompute virtual image and displayed frame self._compute_virtual_image_from_roi() self._update_frame() - # Recompute summed DP if VI ROI is active + # Recompute reduced DP if VI ROI is active if self.vi_roi_mode != "off": - self._compute_summed_dp_from_vi_roi() + self._compute_vi_roi_dp() # ========================================================================= # Path Animation Patterns @@ -1353,28 +1217,26 @@ def auto_detect_center(self, update_roi: bool = True) -> Self: >>> widget = Show4DSTEM(data) >>> widget.auto_detect_center() # Auto-detect and apply """ - # Sum all diffraction patterns to get average (PyTorch) - if self._data.ndim == 5: - summed_dp = self._data.sum(dim=(0, 1, 2)) - elif self._data.ndim == 4: - summed_dp = self._data.sum(dim=(0, 1)) - else: - summed_dp = self._data.sum(dim=0) + # Sum diffraction patterns over scan positions to find BF disk centroid. + # Single chunked torch float path: works identically on CUDA / MPS / CPU. + # Each chunk casts uint16 → float32 transiently (~600 MB max), accumulates. + data_flat = self._data.reshape(-1, *self._det_shape) + n_pos = data_flat.shape[0] + mean_dp = torch.zeros(self._det_shape, dtype=torch.float32, device=self._device) + # Float32 cast transient = positions × det_h × det_w × 4 bytes; cap at budget. + pos_per_chunk = max(1, _CHUNK_BYTE_BUDGET // max(1, self._det_shape[0] * self._det_shape[1] * 4)) + for i in range(0, n_pos, pos_per_chunk): + mean_dp += data_flat[i:i + pos_per_chunk].sum(dim=0, dtype=torch.float32) + + threshold = mean_dp.mean() + mean_dp.std() + mask = mean_dp > threshold - # Threshold at mean + std to isolate BF disk - threshold = summed_dp.mean() + summed_dp.std() - mask = summed_dp > threshold - - # Avoid division by zero total = mask.sum() if total == 0: return self - # Calculate centroid using cached coordinate grids cx = float((self._det_col_coords * mask).sum() / total) cy = float((self._det_row_coords * mask).sum() / total) - - # Estimate radius from mask area (A = pi*r^2) radius = float(torch.sqrt(total / torch.pi)) # Apply detected values @@ -1402,17 +1264,10 @@ def _get_frame(self, row: int, col: int) -> np.ndarray: else: return data[row, col].cpu().numpy() - def _apply_scale_mode( - self, - data: np.ndarray, - mode: str, - power_exp: float = 0.5, - ) -> np.ndarray: + def _apply_scale_mode(self, data: np.ndarray, mode: str) -> np.ndarray: arr = np.asarray(data, dtype=np.float32) if mode == "log": return np.log1p(np.maximum(arr, 0.0)).astype(np.float32) - if mode == "power": - return np.power(np.maximum(arr, 0.0), float(power_exp)).astype(np.float32) return arr.astype(np.float32) def _slider_range( @@ -1458,13 +1313,13 @@ def _get_virtual_image_array(self) -> np.ndarray: return np.zeros((self.shape_rows, self.shape_cols), dtype=np.float32) return arr.reshape(self.shape_rows, self.shape_cols).copy() - def _get_summed_dp_array(self) -> np.ndarray | None: + def _get_vi_roi_dp_array(self) -> np.ndarray | None: if self.vi_roi_mode == "off": return None - self._compute_summed_dp_from_vi_roi() - if not self.summed_dp_bytes: + self._compute_vi_roi_dp() + if not self.vi_roi_dp_bytes: return None - arr = np.frombuffer(self.summed_dp_bytes, dtype=np.float32) + arr = np.frombuffer(self.vi_roi_dp_bytes, dtype=np.float32) expected = self.det_rows * self.det_cols if arr.size != expected: return None @@ -1497,24 +1352,24 @@ def _fft_enhanced_range(self, mag: np.ndarray) -> tuple[float, float]: return dmin, pmax def _render_dp_rgb(self) -> tuple[np.ndarray, dict]: - summed_dp = self._get_summed_dp_array() - if summed_dp is not None: - raw = summed_dp - source = "summed_dp" + vi_roi_arr = self._get_vi_roi_dp_array() + if vi_roi_arr is not None: + raw = vi_roi_arr + source = "vi_roi_dp" else: raw = self._get_frame(self.pos_row, self.pos_col).astype(np.float32) source = "single_frame" scale_mode = self.dp_scale_mode - scaled = self._apply_scale_mode(raw, scale_mode, self.dp_power_exp) + scaled = self._apply_scale_mode(raw, scale_mode) data_min = float(scaled.min()) if scaled.size else 0.0 data_max = float(scaled.max()) if scaled.size else 0.0 if self.dp_vmin is not None and self.dp_vmax is not None: vmin = float(self._apply_scale_mode( - np.array([max(self.dp_vmin, 0)], dtype=np.float32), scale_mode, self.dp_power_exp + np.array([max(self.dp_vmin, 0)], dtype=np.float32), scale_mode )[0]) vmax = float(self._apply_scale_mode( - np.array([max(self.dp_vmax, 0)], dtype=np.float32), scale_mode, self.dp_power_exp + np.array([max(self.dp_vmax, 0)], dtype=np.float32), scale_mode )[0]) else: vmin, vmax = self._slider_range(data_min, data_max, self.dp_vmin_pct, self.dp_vmax_pct) @@ -1532,15 +1387,15 @@ def _render_dp_rgb(self) -> tuple[np.ndarray, dict]: def _render_virtual_rgb(self) -> tuple[np.ndarray, dict]: raw = self._get_virtual_image_array() - scaled = self._apply_scale_mode(raw, self.vi_scale_mode, self.vi_power_exp) + scaled = self._apply_scale_mode(raw, self.vi_scale_mode) data_min = float(scaled.min()) if scaled.size else 0.0 data_max = float(scaled.max()) if scaled.size else 0.0 if self.vi_vmin is not None and self.vi_vmax is not None: vmin = float(self._apply_scale_mode( - np.array([max(self.vi_vmin, 0)], dtype=np.float32), self.vi_scale_mode, self.vi_power_exp + np.array([max(self.vi_vmin, 0)], dtype=np.float32), self.vi_scale_mode )[0]) vmax = float(self._apply_scale_mode( - np.array([max(self.vi_vmax, 0)], dtype=np.float32), self.vi_scale_mode, self.vi_power_exp + np.array([max(self.vi_vmax, 0)], dtype=np.float32), self.vi_scale_mode )[0]) else: vmin, vmax = self._slider_range(data_min, data_max, self.vi_vmin_pct, self.vi_vmax_pct) @@ -1559,7 +1414,7 @@ def _render_fft_rgb(self) -> tuple[np.ndarray, dict]: virtual_raw = self._get_virtual_image_array() fft = np.fft.fftshift(np.fft.fft2(virtual_raw)) mag = np.abs(fft).astype(np.float32) - scaled = self._apply_scale_mode(mag, self.fft_scale_mode, self.fft_power_exp) + scaled = self._apply_scale_mode(mag, self.fft_scale_mode) if self.fft_auto: display_min, display_max = self._fft_enhanced_range(scaled) else: @@ -1578,28 +1433,13 @@ def _render_fft_rgb(self) -> tuple[np.ndarray, dict]: } return rgb, metadata - def list_export_views(self) -> tuple[str, ...]: - return ("diffraction", "virtual", "fft", "all") - - def list_export_formats(self) -> tuple[str, ...]: - return ("png", "pdf") - - def list_figure_templates(self) -> tuple[str, ...]: - return ("dp_vi", "dp_vi_fft", "publication_dp_vi", "publication_dp_vi_fft") - - def list_presets(self) -> tuple[str, ...]: - builtin = ("bf", "abf", "adf", "haadf") - custom = tuple(sorted(self._named_presets.keys())) - return builtin + custom + _EXPORT_VIEWS = ("diffraction", "virtual", "fft", "all") + _EXPORT_FORMATS = ("png", "pdf") def _validate_export_view(self, view: str | None) -> str: - candidate = self.export_default_view if view is None else str(view) - view_key = str(candidate).strip().lower() - allowed = self.list_export_views() - if view_key not in allowed: - raise ValueError( - f"Unsupported view '{view}'. Supported: {', '.join(allowed)}" - ) + view_key = (view or "all").strip().lower() + if view_key not in self._EXPORT_VIEWS: + raise ValueError(f"Unsupported view '{view}'. Supported: {', '.join(self._EXPORT_VIEWS)}") return view_key def _validate_frame_idx(self, frame_idx: int | None) -> int: @@ -1628,21 +1468,10 @@ def _validate_position(self, position: tuple[int, int] | None) -> tuple[int, int ) return row, col - def _resolve_export_format( - self, - path: pathlib.Path, - fmt: str | None, - ) -> str: - if fmt is not None and str(fmt).strip(): - resolved = str(fmt).strip().lower() - else: - from_path = path.suffix.lstrip(".").lower() - resolved = from_path if from_path else str(self.export_default_format).strip().lower() - allowed = self.list_export_formats() - if resolved not in allowed: - raise ValueError( - f"Unsupported format '{resolved}'. Supported: {', '.join(allowed)}" - ) + def _resolve_export_format(self, path: pathlib.Path, fmt: str | None) -> str: + resolved = (fmt or path.suffix.lstrip(".") or "png").strip().lower() + if resolved not in self._EXPORT_FORMATS: + raise ValueError(f"Unsupported format '{resolved}'. Supported: {', '.join(self._EXPORT_FORMATS)}") return resolved @staticmethod @@ -1917,15 +1746,6 @@ def _vi_roi_metadata(self) -> dict[str, Any]: "height": float(self.vi_roi_height), } - def _export_settings_metadata(self) -> dict[str, Any]: - return { - "default_view": self.export_default_view, - "default_format": self.export_default_format, - "include_overlays": bool(self.export_include_overlays), - "include_scalebar": bool(self.export_include_scalebar), - "dpi": int(self.export_default_dpi), - } - def _build_image_export_metadata( self, export_path: pathlib.Path, @@ -1954,1111 +1774,129 @@ def _build_image_export_metadata( "display": render_meta, "include_overlays": bool(include_overlays), "include_scalebar": bool(include_scalebar), - "export_settings": self._export_settings_metadata(), } if extra: metadata.update(extra) return metadata - @staticmethod - def _sha256_file(path: pathlib.Path) -> str: - digest = hashlib.sha256() - with path.open("rb") as f: - while True: - chunk = f.read(1_048_576) - if not chunk: - break - digest.update(chunk) - return digest.hexdigest() - - def _build_file_record( - self, - path: pathlib.Path, - metadata_path: pathlib.Path | None = None, - index: int | None = None, - ) -> dict[str, Any]: - record: dict[str, Any] = { - "path": str(path), - "sha256": self._sha256_file(path), - "size_bytes": int(path.stat().st_size), - } - if metadata_path is not None and metadata_path.exists(): - record["metadata_path"] = str(metadata_path) - record["metadata_sha256"] = self._sha256_file(metadata_path) - record["metadata_size_bytes"] = int(metadata_path.stat().st_size) - if index is not None: - record["index"] = int(index) - return record - - def _record_export_event(self, event: dict[str, Any]) -> None: - payload = { - "session_id": self._export_session_id, - "timestamp_utc": datetime.now(timezone.utc).isoformat(), - } - payload.update(event) - self._export_log.append(payload) - - def _validate_sparse_frame_idx(self, frame_idx: int | None) -> int: - if self.n_frames <= 1: - return 0 - if frame_idx is None: - return int(self.frame_idx) - idx = int(frame_idx) - if idx < 0 or idx >= self.n_frames: - raise ValueError(f"frame_idx={idx} is out of range [0, {self.n_frames - 1}]") - return idx - - def _normalize_sparse_mask(self, mask: np.ndarray) -> np.ndarray: - arr = np.asarray(mask) - if self.n_frames <= 1: - if arr.shape == (self.shape_rows, self.shape_cols): - arr = arr[None, ...] - elif arr.shape != (1, self.shape_rows, self.shape_cols): - raise ValueError( - f"mask shape {arr.shape} does not match " - f"(scan_rows, scan_cols)=({self.shape_rows}, {self.shape_cols})" - ) - elif arr.shape != (self.n_frames, self.shape_rows, self.shape_cols): - raise ValueError( - f"mask shape {arr.shape} does not match " - f"(n_frames, scan_rows, scan_cols)=({self.n_frames}, {self.shape_rows}, {self.shape_cols})" - ) - return arr.astype(bool, copy=False) - - def _coerce_dp_array(self, dp: np.ndarray) -> np.ndarray: - arr = np.asarray(to_numpy(dp), dtype=np.float32) - if arr.shape != (self.det_rows, self.det_cols): - raise ValueError( - f"dp shape {arr.shape} does not match detector_shape " - f"({self.det_rows}, {self.det_cols})" - ) - return arr - - def _write_dp_to_data(self, frame_idx: int, row: int, col: int, dp_arr: np.ndarray) -> None: - dp_tensor = torch.from_numpy(dp_arr).to(device=self._device, dtype=torch.float32) - if self.n_frames > 1: - self._data[frame_idx, row, col] = dp_tensor - elif self._data.ndim == 4: - self._data[row, col] = dp_tensor - else: - flat_idx = row * self.shape_cols + col - self._data[flat_idx] = dp_tensor - - def _ingest_scan_point_core( - self, - row: int, - col: int, - dp: np.ndarray, - frame_idx: int, - dose: float, - refresh: bool, - ) -> None: - row_i, col_i = self._validate_position((row, col)) - frame_i = self._validate_sparse_frame_idx(frame_idx) - dp_arr = self._coerce_dp_array(dp) - dose_value = float(dose) - if not np.isfinite(dose_value) or dose_value < 0: - raise ValueError(f"dose must be finite and >= 0, got {dose}") - - key = (int(frame_i), int(row_i), int(col_i)) - if key not in self._sparse_samples: - self._sparse_order.append(key) - self._sparse_samples[key] = dp_arr.copy() - self._sparse_mask[frame_i, row_i, col_i] = True - self._dose_map[frame_i, row_i, col_i] += dose_value - - self._write_dp_to_data(frame_i, row_i, col_i, dp_arr) - self.dp_global_min = max(min(float(self.dp_global_min), float(dp_arr.min())), MIN_LOG_VALUE) - self.dp_global_max = max(float(self.dp_global_max), float(dp_arr.max())) - - if refresh: - self._compute_virtual_image_from_roi() - self._update_frame() - - def _detector_integration_kernel(self) -> tuple[np.ndarray | None, tuple[int, int] | None]: - cx, cy = float(self.roi_center_col), float(self.roi_center_row) - rr, cc = np.meshgrid( - np.arange(self.det_rows, dtype=np.float32), - np.arange(self.det_cols, dtype=np.float32), - indexing="ij", - ) - if self.roi_mode == "circle" and self.roi_radius > 0: - mask = (cc - cx) ** 2 + (rr - cy) ** 2 <= float(self.roi_radius) ** 2 - return mask.astype(np.float32, copy=False), None - if self.roi_mode == "square" and self.roi_radius > 0: - half = float(self.roi_radius) - mask = (np.abs(cc - cx) <= half) & (np.abs(rr - cy) <= half) - return mask.astype(np.float32, copy=False), None - if self.roi_mode == "annular" and self.roi_radius > 0: - outer = float(self.roi_radius) - inner = float(self.roi_radius_inner) - dist_sq = (cc - cx) ** 2 + (rr - cy) ** 2 - mask = (dist_sq >= inner**2) & (dist_sq <= outer**2) - return mask.astype(np.float32, copy=False), None - if self.roi_mode == "rect" and self.roi_width > 0 and self.roi_height > 0: - hw = float(self.roi_width) / 2.0 - hh = float(self.roi_height) / 2.0 - mask = (np.abs(cc - cx) <= hw) & (np.abs(rr - cy) <= hh) - return mask.astype(np.float32, copy=False), None - row = int(max(0, min(round(cy), self.det_rows - 1))) - col = int(max(0, min(round(cx), self.det_cols - 1))) - return None, (row, col) - - def _integrate_dp_value( - self, - dp: np.ndarray, - mask: np.ndarray | None, - point_idx: tuple[int, int] | None, - ) -> float: - arr = np.asarray(dp, dtype=np.float32) - if point_idx is not None: - row, col = point_idx - return float(arr[row, col]) - if mask is None: - return 0.0 - return float((arr * mask).sum()) - - def _virtual_image_from_frame_array(self, frame_data: np.ndarray) -> np.ndarray: - arr = np.asarray(frame_data, dtype=np.float32) - if arr.shape != (self.shape_rows, self.shape_cols, self.det_rows, self.det_cols): - raise ValueError( - f"frame_data shape {arr.shape} does not match " - f"({self.shape_rows}, {self.shape_cols}, {self.det_rows}, {self.det_cols})" - ) - mask, point_idx = self._detector_integration_kernel() - if point_idx is not None: - row, col = point_idx - return arr[:, :, row, col].astype(np.float32, copy=False) - return (arr * mask[None, None, :, :]).sum(axis=(2, 3)).astype(np.float32) - - @staticmethod - def _idw_reconstruct( - shape: tuple[int, int], - points: np.ndarray, - values: np.ndarray, - power: float = 2.0, - k_neighbors: int = 16, - ) -> np.ndarray: - if points.size == 0: - return np.zeros(shape, dtype=np.float32) - rr, cc = np.meshgrid( - np.arange(shape[0], dtype=np.float32), - np.arange(shape[1], dtype=np.float32), - indexing="ij", - ) - coords = np.stack([rr.reshape(-1), cc.reshape(-1)], axis=1) - dist_sq = ((coords[:, None, :] - points[None, :, :]) ** 2).sum(axis=2) + 1e-6 - - if k_neighbors > 0 and points.shape[0] > k_neighbors: - idx = np.argpartition(dist_sq, kth=k_neighbors - 1, axis=1)[:, :k_neighbors] - dist_sq = np.take_along_axis(dist_sq, idx, axis=1) - vals_local = values[idx] - else: - vals_local = np.broadcast_to(values[None, :], dist_sq.shape) - - weights = 1.0 / np.power(dist_sq, power / 2.0) - pred = (weights * vals_local).sum(axis=1) / np.maximum(weights.sum(axis=1), 1e-6) - return pred.reshape(shape).astype(np.float32, copy=False) - - def _resolve_reference_virtual_image( - self, - reference: str | np.ndarray, - frame_idx: int, - ) -> tuple[np.ndarray, str]: - if isinstance(reference, str): - key = reference.strip().lower() - if key != "full_raster": - raise ValueError("reference must be 'full_raster' or a NumPy array") - if self.n_frames > 1: - frame = self._data[frame_idx].detach().cpu().numpy() - elif self._data.ndim == 4: - frame = self._data.detach().cpu().numpy() - else: - frame = self._data.detach().cpu().numpy().reshape( - self.shape_rows, self.shape_cols, self.det_rows, self.det_cols - ) - return self._virtual_image_from_frame_array(frame), "full_raster" - - arr = np.asarray(to_numpy(reference), dtype=np.float32) - if arr.shape == (self.shape_rows, self.shape_cols): - return arr.astype(np.float32, copy=False), "virtual_image" - if arr.shape == (self.shape_rows, self.shape_cols, self.det_rows, self.det_cols): - return self._virtual_image_from_frame_array(arr), "frame_data" - if arr.shape == (self.n_frames, self.shape_rows, self.shape_cols, self.det_rows, self.det_cols): - return self._virtual_image_from_frame_array(arr[frame_idx]), "stack_frame_data" - raise ValueError( - "Unsupported reference shape. Expected one of: " - f"(scan_rows, scan_cols), " - f"(scan_rows, scan_cols, det_rows, det_cols), or " - f"(n_frames, scan_rows, scan_cols, det_rows, det_cols)." - ) - - def _extract_sparse_samples(self, frame_idx: int) -> tuple[np.ndarray, np.ndarray]: - mask = self._sparse_mask[frame_idx] - coords = np.argwhere(mask) - if coords.size == 0: - return ( - np.zeros((0, 2), dtype=np.float32), - np.zeros((0,), dtype=np.float32), - ) - - integ_mask, point_idx = self._detector_integration_kernel() - values = np.zeros((coords.shape[0],), dtype=np.float32) - for i, (row, col) in enumerate(coords): - key = (int(frame_idx), int(row), int(col)) - dp = self._sparse_samples.get(key) - if dp is None: - dp = self._get_frame(int(row), int(col)) - values[i] = self._integrate_dp_value(dp, integ_mask, point_idx) - points = coords.astype(np.float32, copy=False) - return points, values - - def ingest_scan_point( + def save_image( self, - row: int, - col: int, - dp: np.ndarray, - frame_idx: int = 0, - dose: float | None = None, - ) -> Self: + path: str | pathlib.Path, + view: str | None = None, + position: tuple[int, int] | None = None, + frame_idx: int | None = None, + format: str | None = None, + include_metadata: bool = True, + metadata_path: str | pathlib.Path | None = None, + include_overlays: bool | None = None, + include_scalebar: bool | None = None, + restore_state: bool = True, + dpi: int | None = None, + ) -> pathlib.Path: """ - Ingest one scanned diffraction pattern into sparse acquisition state. + Save the current visualization as PNG or PDF. Parameters ---------- - row : int - Scan-space row index. - col : int - Scan-space column index. - dp : array_like - Diffraction pattern with shape ``(det_rows, det_cols)``. - frame_idx : int, default 0 - Frame index for 5D data. - dose : float, optional - Dose contribution for this acquisition event. Defaults to ``1.0``. + path : str or pathlib.Path + Output image path. + view : str, optional + One of: "diffraction", "virtual", "fft", "all". + position : tuple[int, int], optional + Temporary scan position override as (row, col) for this export. + frame_idx : int, optional + Temporary frame index override for 5D data. + format : str, optional + "png" or "pdf". If omitted, inferred from file extension. + include_metadata : bool, default True + If True, writes JSON metadata next to the image. + metadata_path : str or pathlib.Path, optional + Override metadata JSON path. + include_overlays : bool, default True + Draw ROI/profile/crosshair overlays on exported panels. + include_scalebar : bool, default True + Draw panel scale bars on exported panels. + restore_state : bool, default True + If True, temporary position/frame overrides are reverted after export. + dpi : int, optional + Export DPI metadata. Returns ------- - Show4DSTEM - Self for method chaining. + pathlib.Path + The written image path. """ - self._ingest_scan_point_core( - row=row, - col=col, - dp=dp, - frame_idx=frame_idx, - dose=1.0 if dose is None else float(dose), - refresh=True, - ) - self._record_export_event( - { - "export_kind": "ingest_scan_point", - "frame_idx": int(self._validate_sparse_frame_idx(frame_idx)), - "row": int(row), - "col": int(col), - "dose": float(1.0 if dose is None else dose), - } - ) - return self + from PIL import Image - def ingest_scan_block( - self, - rows: list[int] | np.ndarray, - cols: list[int] | np.ndarray, - dp_block: np.ndarray, - frame_idx: int = 0, - ) -> Self: - """ - Ingest multiple scanned diffraction patterns in one call. + export_path = pathlib.Path(path) + view_key = self._validate_export_view(view) + fmt = self._resolve_export_format(export_path, format) + dpi_value = 300 if dpi is None else int(dpi) + overlays_enabled = True if include_overlays is None else bool(include_overlays) + scalebar_enabled = True if include_scalebar is None else bool(include_scalebar) + if dpi_value <= 0: + raise ValueError(f"dpi must be > 0, got {dpi_value}") - Parameters - ---------- - rows : list[int] or np.ndarray - Row indices for each pattern in ``dp_block``. - cols : list[int] or np.ndarray - Column indices for each pattern in ``dp_block``. - dp_block : np.ndarray - Diffraction stack with shape ``(n_points, det_rows, det_cols)``. - frame_idx : int, default 0 - Frame index for 5D data. + export_path.parent.mkdir(parents=True, exist_ok=True) - Returns - ------- - Show4DSTEM - Self for method chaining. - """ - rows_arr = np.asarray(rows, dtype=np.int64).reshape(-1) - cols_arr = np.asarray(cols, dtype=np.int64).reshape(-1) - if rows_arr.size != cols_arr.size: - raise ValueError("rows and cols must have the same length") - - block = np.asarray(to_numpy(dp_block), dtype=np.float32) - if block.ndim == 2: - block = block[None, ...] - if block.ndim != 3 or block.shape[1:] != (self.det_rows, self.det_cols): - raise ValueError( - f"dp_block shape must be (n_points, {self.det_rows}, {self.det_cols}), got {block.shape}" - ) - if block.shape[0] != rows_arr.size: - raise ValueError( - f"dp_block has {block.shape[0]} patterns but rows/cols specify {rows_arr.size} points" - ) + prev_row, prev_col = self.pos_row, self.pos_col + prev_frame = self.frame_idx + meta_path: pathlib.Path | None = None + export_row = int(self.pos_row) + export_col = int(self.pos_col) + export_frame = int(self.frame_idx) - frame_i = self._validate_sparse_frame_idx(frame_idx) - for idx in range(rows_arr.size): - self._ingest_scan_point_core( - row=int(rows_arr[idx]), - col=int(cols_arr[idx]), - dp=block[idx], - frame_idx=frame_i, - dose=1.0, - refresh=False, - ) + try: + if frame_idx is not None: + self.frame_idx = self._validate_frame_idx(frame_idx) + if position is not None: + row, col = self._validate_position(position) + self.pos_row = row + self.pos_col = col + export_row = int(self.pos_row) + export_col = int(self.pos_col) + export_frame = int(self.frame_idx) - self._compute_virtual_image_from_roi() - self._update_frame() - self._record_export_event( - { - "export_kind": "ingest_scan_block", - "frame_idx": int(frame_i), - "n_points": int(rows_arr.size), - } - ) - return self + if view_key == "diffraction": + image, dp_meta = self._render_panel_image( + "diffraction", overlays_enabled, scalebar_enabled + ) + render_meta = {"diffraction": dp_meta} + elif view_key == "virtual": + image, vi_meta = self._render_panel_image( + "virtual", overlays_enabled, scalebar_enabled + ) + render_meta = {"virtual": vi_meta} + elif view_key == "fft": + image, fft_meta = self._render_panel_image( + "fft", overlays_enabled, scalebar_enabled + ) + render_meta = {"fft": fft_meta} + else: + panel_images = [] + render_meta = {} + dp_img, dp_meta = self._render_panel_image( + "diffraction", overlays_enabled, scalebar_enabled + ) + vi_img, vi_meta = self._render_panel_image( + "virtual", overlays_enabled, scalebar_enabled + ) + panel_images.extend([dp_img, vi_img]) + render_meta = {"diffraction": dp_meta, "virtual": vi_meta} + if self.show_fft: + fft_img, fft_meta = self._render_panel_image( + "fft", overlays_enabled, scalebar_enabled + ) + panel_images.append(fft_img) + render_meta["fft"] = fft_meta + image = self._compose_horizontal(panel_images) - def get_sparse_state(self) -> dict[str, Any]: - """ - Return sparse acquisition state for checkpointing or replay. - - Returns - ------- - dict - Sparse state with sampling mask, sampled diffraction stack, - sampled-point coordinates, and dose map. - """ - coords = np.argwhere(self._sparse_mask) - sampled_points = [ - {"frame_idx": int(f), "row": int(r), "col": int(c)} - for (f, r, c) in coords - ] - if coords.size: - sampled_data = np.stack( - [ - self._sparse_samples.get((int(f), int(r), int(c)), self._get_frame(int(r), int(c))) - for (f, r, c) in coords - ], - axis=0, - ).astype(np.float32, copy=False) - else: - sampled_data = np.zeros((0, self.det_rows, self.det_cols), dtype=np.float32) - - mask_payload = self._sparse_mask[0].copy() if self.n_frames <= 1 else self._sparse_mask.copy() - dose_payload = self._dose_map[0].copy() if self.n_frames <= 1 else self._dose_map.copy() - return { - **build_json_header("Show4DSTEM"), - "format": "json", - "export_kind": "sparse_state_snapshot", - "frame_idx": int(self.frame_idx), - "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, - "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, - "mask": mask_payload, - "sampled_data": sampled_data, - "sampled_points": sampled_points, - "dose_map": dose_payload, - "n_sampled": int(len(sampled_points)), - "total_dose": float(self._dose_map.sum()), - } - - def set_sparse_state( - self, - mask: np.ndarray, - sampled_data: np.ndarray, - ) -> Self: - """ - Restore sparse acquisition state from mask + sampled data. - - Parameters - ---------- - mask : np.ndarray - Boolean scan mask. Shape ``(scan_rows, scan_cols)`` for 4D, - or ``(n_frames, scan_rows, scan_cols)`` for 5D. - sampled_data : np.ndarray - Either compact stack ``(n_sampled, det_rows, det_cols)`` - matching row-major ``mask`` order, or dense data aligned to mask: - ``(scan_rows, scan_cols, det_rows, det_cols)`` for 4D, - ``(n_frames, scan_rows, scan_cols, det_rows, det_cols)`` for 5D. - - Returns - ------- - Show4DSTEM - Self for method chaining. - """ - mask_3d = self._normalize_sparse_mask(mask) - coords = np.argwhere(mask_3d) - - payload = np.asarray(to_numpy(sampled_data), dtype=np.float32) - n_points = int(coords.shape[0]) - - if payload.ndim == 3: - if payload.shape[0] != n_points or payload.shape[1:] != (self.det_rows, self.det_cols): - raise ValueError( - f"Compact sampled_data must be (n_sampled, {self.det_rows}, {self.det_cols}); " - f"got {payload.shape} for n_sampled={n_points}" - ) - compact = payload - elif self.n_frames <= 1 and payload.shape == (self.shape_rows, self.shape_cols, self.det_rows, self.det_cols): - compact = np.stack( - [payload[int(r), int(c)] for (_, r, c) in coords], - axis=0, - ) if n_points else np.zeros((0, self.det_rows, self.det_cols), dtype=np.float32) - elif payload.shape == ( - self.n_frames, - self.shape_rows, - self.shape_cols, - self.det_rows, - self.det_cols, - ): - compact = np.stack( - [payload[int(f), int(r), int(c)] for (f, r, c) in coords], - axis=0, - ) if n_points else np.zeros((0, self.det_rows, self.det_cols), dtype=np.float32) - else: - raise ValueError( - "Unsupported sampled_data shape for set_sparse_state. " - "Use compact (n_sampled, det_rows, det_cols) or dense per-mask arrays." - ) - - self._sparse_samples = {} - self._sparse_order = [] - self._sparse_mask = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=bool) - self._dose_map = np.zeros((self.n_frames, self.shape_rows, self.shape_cols), dtype=np.float32) - - for idx, (frame_idx, row, col) in enumerate(coords): - self._ingest_scan_point_core( - row=int(row), - col=int(col), - dp=compact[idx], - frame_idx=int(frame_idx), - dose=1.0, - refresh=False, - ) - - self._compute_virtual_image_from_roi() - self._update_frame() - self._record_export_event( - { - "export_kind": "set_sparse_state", - "n_sampled": int(n_points), - } - ) - return self - - def _resolve_proposal_count( - self, - k: int, - frame_idx: int, - budget: dict[str, Any] | None, - ) -> int: - count = int(k) - if count < 1: - raise ValueError(f"k must be >= 1, got {k}") - if budget is None: - return count - - existing_points = int(self._sparse_mask[frame_idx].sum()) - existing_dose = float(self._dose_map[frame_idx].sum()) - total_points = int(self.shape_rows * self.shape_cols) - - if "max_new_points" in budget: - count = min(count, int(budget["max_new_points"])) - if "max_total_points" in budget: - count = min(count, max(0, int(budget["max_total_points"]) - existing_points)) - if "max_total_fraction" in budget: - allowed_total = int(round(float(budget["max_total_fraction"]) * total_points)) - count = min(count, max(0, allowed_total - existing_points)) - if "max_total_dose" in budget: - dose_per_point = float(budget.get("dose_per_point", 1.0)) - if dose_per_point <= 0: - raise ValueError("budget['dose_per_point'] must be > 0") - remaining = float(budget["max_total_dose"]) - existing_dose - count = min(count, max(0, int(math.floor(remaining / dose_per_point)))) - return max(0, int(count)) - - def propose_next_points( - self, - k: int, - strategy: str = "adaptive", - budget: dict[str, Any] | None = None, - ) -> list[tuple[int, int]]: - """ - Propose next scan points from current sparse acquisition state. - - Parameters - ---------- - k : int - Maximum number of new points to propose. - strategy : str, default "adaptive" - Proposal strategy: ``"adaptive"``, ``"random"``, or ``"raster"``. - budget : dict, optional - Optional constraints and strategy parameters. Supported keys: - ``frame_idx``, ``max_new_points``, ``max_total_points``, - ``max_total_fraction``, ``max_total_dose``, ``dose_per_point``, - ``roi_mask``, ``seed``, ``min_spacing``, ``step``, - ``local_window``, ``dose_lambda``, ``weights``, ``bidirectional``. - - Returns - ------- - list[tuple[int, int]] - Proposed ``(row, col)`` scan coordinates. - """ - budget_dict = {} if budget is None else dict(budget) - strategy_key = str(strategy).strip().lower() - if strategy_key not in {"adaptive", "random", "raster"}: - raise ValueError("strategy must be one of: adaptive, random, raster") - - frame_idx = self._validate_sparse_frame_idx(budget_dict.get("frame_idx", self.frame_idx)) - n_select = self._resolve_proposal_count(int(k), frame_idx, budget_dict) - if n_select <= 0: - return [] - - sampled_mask = self._sparse_mask[frame_idx].copy() - allowed_mask = ~sampled_mask - roi_mask_raw = budget_dict.get("roi_mask", None) - if roi_mask_raw is not None: - roi_mask = np.asarray(roi_mask_raw, dtype=bool) - if roi_mask.shape != (self.shape_rows, self.shape_cols): - raise ValueError( - f"roi_mask shape {roi_mask.shape} must match " - f"scan_shape ({self.shape_rows}, {self.shape_cols})" - ) - allowed_mask &= roi_mask - - proposals: list[tuple[int, int]] = [] - if strategy_key == "adaptive": - local_window = int(budget_dict.get("local_window", 5)) - if local_window < 1: - raise ValueError("budget['local_window'] must be >= 1") - min_spacing = int(budget_dict.get("min_spacing", 2)) - if min_spacing < 0: - raise ValueError("budget['min_spacing'] must be >= 0") - dose_lambda = float(budget_dict.get("dose_lambda", 0.25)) - if not np.isfinite(dose_lambda): - raise ValueError("budget['dose_lambda'] must be finite") - - default_weights = { - "vi_gradient": 0.4, - "vi_local_std": 0.3, - "dp_variance": 0.3, - } - merged_weights = dict(default_weights) - raw_weights = budget_dict.get("weights", None) - if raw_weights is not None: - for key, value in dict(raw_weights).items(): - if key not in default_weights: - raise ValueError( - f"Unsupported adaptive weight '{key}'. " - f"Supported: {', '.join(default_weights.keys())}" - ) - merged_weights[key] = float(value) - weight_sum = sum(max(0.0, float(v)) for v in merged_weights.values()) - if weight_sum <= 0: - raise ValueError("At least one adaptive weight must be > 0") - weights = {k: max(0.0, float(v)) / weight_sum for k, v in merged_weights.items()} - - vi = self._virtual_image_for_frame(frame_idx) - grad_row, grad_col = np.gradient(vi) - vi_gradient = np.hypot(grad_row, grad_col).astype(np.float32) - mean_local = self._box_mean_map(vi, local_window) - mean_sq_local = self._box_mean_map(vi * vi, local_window) - vi_local_std = np.sqrt(np.maximum(mean_sq_local - mean_local * mean_local, 0.0)).astype(np.float32) - dp_variance = self._dp_variance_map(frame_idx=frame_idx) - - utility = ( - weights["vi_gradient"] * self._normalize_score_map(vi_gradient) - + weights["vi_local_std"] * self._normalize_score_map(vi_local_std) - + weights["dp_variance"] * self._normalize_score_map(dp_variance) - ).astype(np.float32) - - frame_dose = self._dose_map[frame_idx].astype(np.float32, copy=False) - if float(frame_dose.max()) > 0: - utility = utility - float(dose_lambda) * (frame_dose / float(frame_dose.max())) - - picks = self._select_spaced_topk( - scores=utility, - k=n_select, - min_spacing=min_spacing, - allowed_mask=allowed_mask, - excluded_mask=np.zeros_like(allowed_mask, dtype=bool), - ) - proposals = [(int(r), int(c)) for (r, c) in picks] - elif strategy_key == "random": - coords = np.argwhere(allowed_mask) - if coords.size: - seed = budget_dict.get("seed", None) - rng = np.random.default_rng(None if seed is None else int(seed)) - n_take = min(n_select, int(coords.shape[0])) - idx = rng.choice(coords.shape[0], size=n_take, replace=False) - chosen = coords[idx] - proposals = [(int(r), int(c)) for r, c in chosen] - else: - step = int(budget_dict.get("step", 1)) - if step < 1: - raise ValueError("budget['step'] must be >= 1") - bidirectional = bool(budget_dict.get("bidirectional", True)) - for row in range(0, self.shape_rows, step): - cols = list(range(0, self.shape_cols, step)) - if bidirectional and ((row // step) % 2 == 1): - cols.reverse() - for col in cols: - if allowed_mask[row, col]: - proposals.append((int(row), int(col))) - if len(proposals) >= n_select: - break - if len(proposals) >= n_select: - break - - self._record_export_event( - { - "export_kind": "propose_next_points", - "strategy": strategy_key, - "frame_idx": int(frame_idx), - "k_requested": int(k), - "k_returned": int(len(proposals)), - } - ) - return proposals - - def evaluate_against_reference( - self, - reference: str | np.ndarray = "full_raster", - metrics: list[str] | None = None, - ) -> dict[str, Any]: - """ - Evaluate sparse-sampled reconstruction against a reference image. - - Parameters - ---------- - reference : str or np.ndarray, default "full_raster" - Reference target. ``"full_raster"`` uses the current full dataset - and current ROI integration settings. Arrays are also accepted - (virtual image or full diffraction stack; see method docs). - metrics : list[str], optional - Metric names to compute. Supported: ``"rmse"``, ``"nrmse"``, - ``"mae"``, ``"psnr"``. - - Returns - ------- - dict - Evaluation summary including sampled fraction and metric values. - """ - metric_names = ( - ["rmse", "nrmse", "mae", "psnr"] - if metrics is None - else [str(name).strip().lower() for name in metrics] - ) - supported = {"rmse", "nrmse", "mae", "psnr"} - unknown = [name for name in metric_names if name not in supported] - if unknown: - raise ValueError(f"Unsupported metrics: {unknown}. Supported: {sorted(supported)}") - - frame_idx = int(self.frame_idx if self.n_frames <= 1 else self._validate_sparse_frame_idx(self.frame_idx)) - points, values = self._extract_sparse_samples(frame_idx) - if points.shape[0] == 0: - raise ValueError("No sparse samples available for evaluation. Ingest points first.") - - reference_vi, reference_kind = self._resolve_reference_virtual_image(reference, frame_idx) - reconstruction = self._idw_reconstruct( - shape=(self.shape_rows, self.shape_cols), - points=points, - values=values, - power=2.0, - k_neighbors=16, - ) - - ref = np.asarray(reference_vi, dtype=np.float32) - pred = np.asarray(reconstruction, dtype=np.float32) - diff = pred - ref - mse = float(np.mean(diff * diff)) - rmse = float(np.sqrt(mse)) - mae = float(np.mean(np.abs(diff))) - ref_range = float(ref.max() - ref.min()) + 1e-6 - nrmse = float(rmse / ref_range) - peak = float(max(float(ref.max()), 1e-6)) - psnr = 120.0 if mse <= 1e-12 else float(20.0 * np.log10(peak) - 10.0 * np.log10(mse)) - - metric_values = { - "rmse": rmse, - "nrmse": nrmse, - "mae": mae, - "psnr": psnr, - } - selected_metrics = {name: float(metric_values[name]) for name in metric_names} - - summary = { - "reference_kind": reference_kind, - "frame_idx": int(frame_idx), - "n_sampled": int(points.shape[0]), - "sampled_fraction": float(points.shape[0] / max(1, self.shape_rows * self.shape_cols)), - "metrics": selected_metrics, - "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, - "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, - } - self._record_export_event( - { - "export_kind": "evaluate_against_reference", - "reference_kind": reference_kind, - "frame_idx": int(frame_idx), - "n_sampled": int(points.shape[0]), - "sampled_fraction": float(summary["sampled_fraction"]), - "metrics": selected_metrics, - } - ) - return summary - - def export_session_bundle( - self, - path: str | pathlib.Path, - ) -> pathlib.Path: - """ - Export a reproducible session bundle for sparse/adaptive workflows. - - The bundle includes widget state, sparse-state arrays, a current view - image with metadata, and the reproducibility report. - - Parameters - ---------- - path : str or pathlib.Path - Output directory for bundle files. - - Returns - ------- - pathlib.Path - Path to the bundle manifest JSON. - """ - bundle_dir = pathlib.Path(path) - bundle_dir.mkdir(parents=True, exist_ok=True) - - state_path = bundle_dir / "widget_state.json" - self.save(state_path) - - sparse_state = self.get_sparse_state() - sparse_npz_path = bundle_dir / "sparse_state.npz" - np.savez_compressed( - sparse_npz_path, - mask=sparse_state["mask"], - sampled_data=sparse_state["sampled_data"], - dose_map=sparse_state["dose_map"], - ) - - sparse_points_path = bundle_dir / "sparse_points.json" - sparse_points_payload = { - **build_json_header("Show4DSTEM"), - "format": "json", - "export_kind": "sparse_points", - "n_sampled": int(sparse_state["n_sampled"]), - "sampled_points": sparse_state["sampled_points"], - } - sparse_points_path.write_text(json.dumps(sparse_points_payload, indent=2)) - - image_path = bundle_dir / "current_all.png" - image_written = self.save_image( - image_path, - view="all", - include_metadata=True, - include_overlays=True, - include_scalebar=True, - ) - image_meta_path = image_written.with_suffix(".json") - - report_path = self.save_reproducibility_report(bundle_dir / "reproducibility_report.json") - - manifest_path = bundle_dir / "session_bundle_manifest.json" - manifest_payload = { - **build_json_header("Show4DSTEM"), - "format": "json", - "export_kind": "session_bundle", - "bundle_path": str(bundle_dir), - "created_utc": datetime.now(timezone.utc).isoformat(), - "session_id": self._export_session_id, - "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, - "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, - "sparse_summary": { - "n_sampled": int(sparse_state["n_sampled"]), - "sampled_fraction": float( - sparse_state["n_sampled"] / max(1, self.shape_rows * self.shape_cols * self.n_frames) - ), - "total_dose": float(sparse_state["total_dose"]), - }, - "files": { - "state": str(state_path), - "sparse_npz": str(sparse_npz_path), - "sparse_points_json": str(sparse_points_path), - "image": str(image_written), - "image_metadata": str(image_meta_path), - "reproducibility_report": str(report_path), - }, - } - manifest_path.write_text(json.dumps(manifest_payload, indent=2)) - - self._record_export_event( - { - "export_kind": "session_bundle", - "n_sampled": int(sparse_state["n_sampled"]), - "outputs": [ - self._build_file_record(state_path), - self._build_file_record(sparse_npz_path), - self._build_file_record(sparse_points_path), - self._build_file_record(image_written, metadata_path=image_meta_path), - self._build_file_record(report_path), - self._build_file_record(manifest_path), - ], - } - ) - return manifest_path - - def _normalize_score_map(self, values: np.ndarray) -> np.ndarray: - arr = np.asarray(values, dtype=np.float32) - if arr.size == 0: - return np.zeros_like(arr, dtype=np.float32) - vmin = float(np.percentile(arr, 1.0)) - vmax = float(np.percentile(arr, 99.0)) - if vmax <= vmin: - return np.zeros_like(arr, dtype=np.float32) - return np.clip((arr - vmin) / (vmax - vmin), 0.0, 1.0).astype(np.float32) - - def _box_mean_map(self, values: np.ndarray, window: int) -> np.ndarray: - arr = np.asarray(values, dtype=np.float32) - win = int(window) - if win <= 1: - return arr.copy() - if win % 2 == 0: - win += 1 - pad = win // 2 - padded = np.pad(arr, ((pad, pad), (pad, pad)), mode="reflect") - integral = np.pad(padded, ((1, 0), (1, 0)), mode="constant").cumsum(axis=0).cumsum(axis=1) - sums = ( - integral[win:, win:] - - integral[:-win, win:] - - integral[win:, :-win] - + integral[:-win, :-win] - ) - return (sums / float(win * win)).astype(np.float32) - - def _dp_variance_map(self, frame_idx: int | None = None) -> np.ndarray: - if frame_idx is None or self.n_frames <= 1: - data = self._frame_data - else: - idx = self._validate_sparse_frame_idx(frame_idx) - data = self._data[idx] - if data.ndim == 4: - variance = data.var(dim=(2, 3), unbiased=False) - return variance.detach().cpu().numpy().astype(np.float32, copy=False) - variance = data.var(dim=(1, 2), unbiased=False) - return variance.detach().cpu().numpy().reshape(self.shape_rows, self.shape_cols).astype(np.float32, copy=False) - - def _build_coarse_points(self, step: int, bidirectional: bool) -> list[tuple[int, int]]: - points: list[tuple[int, int]] = [] - for r in range(0, self.shape_rows, step): - cols = list(range(0, self.shape_cols, step)) - if bidirectional and ((r // step) % 2 == 1): - cols.reverse() - for c in cols: - points.append((int(r), int(c))) - return points - - def _select_spaced_topk( - self, - scores: np.ndarray, - k: int, - min_spacing: int, - allowed_mask: np.ndarray, - excluded_mask: np.ndarray, - ) -> list[tuple[int, int]]: - work = np.asarray(scores, dtype=np.float32).copy() - work[~allowed_mask] = -np.inf - work[excluded_mask] = -np.inf - selected: list[tuple[int, int]] = [] - radius = max(0, int(min_spacing)) - - for _ in range(int(max(0, k))): - flat_idx = int(np.argmax(work)) - best_score = float(work.flat[flat_idx]) - if not np.isfinite(best_score): - break - row, col = np.unravel_index(flat_idx, work.shape) - selected.append((int(row), int(col))) - if radius == 0: - work[row, col] = -np.inf - continue - r0 = max(0, row - radius) - r1 = min(work.shape[0], row + radius + 1) - c0 = max(0, col - radius) - c1 = min(work.shape[1], col + radius + 1) - rr, cc = np.ogrid[r0:r1, c0:c1] - neighborhood = (rr - row) ** 2 + (cc - col) ** 2 <= radius ** 2 - block = work[r0:r1, c0:c1] - block[neighborhood] = -np.inf - return selected - - def _nearest_neighbor_order( - self, - points: list[tuple[int, int]], - start: tuple[int, int] | None = None, - ) -> list[tuple[int, int]]: - remaining = [tuple(map(int, pt)) for pt in points] - if not remaining: - return [] - - if start is None: - current = remaining.pop(0) - else: - sr, sc = int(start[0]), int(start[1]) - start_idx = min( - range(len(remaining)), - key=lambda i: (remaining[i][0] - sr) ** 2 + (remaining[i][1] - sc) ** 2, - ) - current = remaining.pop(start_idx) - - ordered = [current] - while remaining: - cr, cc = current - next_idx = min( - range(len(remaining)), - key=lambda i: (remaining[i][0] - cr) ** 2 + (remaining[i][1] - cc) ** 2, - ) - current = remaining.pop(next_idx) - ordered.append(current) - return ordered - - def save_image( - self, - path: str | pathlib.Path, - view: str | None = None, - position: tuple[int, int] | None = None, - frame_idx: int | None = None, - format: str | None = None, - include_metadata: bool = True, - metadata_path: str | pathlib.Path | None = None, - include_overlays: bool | None = None, - include_scalebar: bool | None = None, - restore_state: bool = True, - dpi: int | None = None, - ) -> pathlib.Path: - """ - Save the current visualization as PNG or PDF. - - Parameters - ---------- - path : str or pathlib.Path - Output image path. - view : str, optional - One of: "diffraction", "virtual", "fft", "all". - position : tuple[int, int], optional - Temporary scan position override as (row, col) for this export. - frame_idx : int, optional - Temporary frame index override for 5D data. - format : str, optional - "png" or "pdf". If omitted, inferred from file extension. - include_metadata : bool, default True - If True, writes JSON metadata next to the image. - metadata_path : str or pathlib.Path, optional - Override metadata JSON path. - include_overlays : bool, optional - Draw ROI/profile/crosshair overlays on exported panels. - Defaults to ``export_include_overlays``. - include_scalebar : bool, optional - Draw panel scale bars on exported panels. - Defaults to ``export_include_scalebar``. - restore_state : bool, default True - If True, temporary position/frame overrides are reverted after export. - dpi : int, optional - Export DPI metadata. - - Returns - ------- - pathlib.Path - The written image path. - """ - from PIL import Image - - export_path = pathlib.Path(path) - view_key = self._validate_export_view(view) - fmt = self._resolve_export_format(export_path, format) - dpi_value = int(self.export_default_dpi if dpi is None else dpi) - overlays_enabled = ( - bool(self.export_include_overlays) - if include_overlays is None - else bool(include_overlays) - ) - scalebar_enabled = ( - bool(self.export_include_scalebar) - if include_scalebar is None - else bool(include_scalebar) - ) - - if dpi_value <= 0: - raise ValueError(f"dpi must be > 0, got {dpi_value}") - - export_path.parent.mkdir(parents=True, exist_ok=True) - - prev_row, prev_col = self.pos_row, self.pos_col - prev_frame = self.frame_idx - meta_path: pathlib.Path | None = None - export_row = int(self.pos_row) - export_col = int(self.pos_col) - export_frame = int(self.frame_idx) - - try: - if frame_idx is not None: - self.frame_idx = self._validate_frame_idx(frame_idx) - if position is not None: - row, col = self._validate_position(position) - self.pos_row = row - self.pos_col = col - export_row = int(self.pos_row) - export_col = int(self.pos_col) - export_frame = int(self.frame_idx) - - if view_key == "diffraction": - image, dp_meta = self._render_panel_image( - "diffraction", overlays_enabled, scalebar_enabled - ) - render_meta = {"diffraction": dp_meta} - elif view_key == "virtual": - image, vi_meta = self._render_panel_image( - "virtual", overlays_enabled, scalebar_enabled - ) - render_meta = {"virtual": vi_meta} - elif view_key == "fft": - image, fft_meta = self._render_panel_image( - "fft", overlays_enabled, scalebar_enabled - ) - render_meta = {"fft": fft_meta} - else: - panel_images = [] - render_meta = {} - dp_img, dp_meta = self._render_panel_image( - "diffraction", overlays_enabled, scalebar_enabled - ) - vi_img, vi_meta = self._render_panel_image( - "virtual", overlays_enabled, scalebar_enabled - ) - panel_images.extend([dp_img, vi_img]) - render_meta = {"diffraction": dp_meta, "virtual": vi_meta} - if self.show_fft: - fft_img, fft_meta = self._render_panel_image( - "fft", overlays_enabled, scalebar_enabled - ) - panel_images.append(fft_img) - render_meta["fft"] = fft_meta - image = self._compose_horizontal(panel_images) - - if fmt == "pdf": - Image.init() - image = image.convert("RGB") - image.save(export_path, format="PDF", resolution=dpi_value) - else: - image.save(export_path, format="PNG", dpi=(dpi_value, dpi_value)) + if fmt == "pdf": + Image.init() + image = image.convert("RGB") + image.save(export_path, format="PDF", resolution=dpi_value) + else: + image.save(export_path, format="PNG", dpi=(dpi_value, dpi_value)) if include_metadata: meta_path = ( @@ -3083,870 +1921,72 @@ def save_image( self.pos_row = prev_row self.pos_col = prev_col - self._record_export_event( - { - "export_kind": "single_view_image", - "view": view_key, - "format": fmt, - "position": {"row": export_row, "col": export_col}, - "frame_idx": export_frame, - "include_overlays": bool(overlays_enabled), - "include_scalebar": bool(scalebar_enabled), - "dpi": int(dpi_value), - "outputs": [ - self._build_file_record(export_path, metadata_path=meta_path), - ], - } - ) return export_path - def _build_preset_payload(self) -> dict[str, Any]: - return { - "detector": { - "center_row": float(self.center_row), - "center_col": float(self.center_col), - "bf_radius": float(self.bf_radius), - "roi_active": bool(self.roi_active), - "roi_mode": self.roi_mode, - "roi_center_row": float(self.roi_center_row), - "roi_center_col": float(self.roi_center_col), - "roi_radius": float(self.roi_radius), - "roi_radius_inner": float(self.roi_radius_inner), - "roi_width": float(self.roi_width), - "roi_height": float(self.roi_height), - }, - "vi_roi": { - "mode": self.vi_roi_mode, - "center_row": float(self.vi_roi_center_row), - "center_col": float(self.vi_roi_center_col), - "radius": float(self.vi_roi_radius), - "width": float(self.vi_roi_width), - "height": float(self.vi_roi_height), - }, - "display": { - "mask_dc": bool(self.mask_dc), - "dp_colormap": self.dp_colormap, - "vi_colormap": self.vi_colormap, - "fft_colormap": self.fft_colormap, - "dp_scale_mode": self.dp_scale_mode, - "vi_scale_mode": self.vi_scale_mode, - "fft_scale_mode": self.fft_scale_mode, - "dp_power_exp": float(self.dp_power_exp), - "vi_power_exp": float(self.vi_power_exp), - "fft_power_exp": float(self.fft_power_exp), - "dp_vmin_pct": float(self.dp_vmin_pct), - "dp_vmax_pct": float(self.dp_vmax_pct), - "vi_vmin_pct": float(self.vi_vmin_pct), - "vi_vmax_pct": float(self.vi_vmax_pct), - "fft_vmin_pct": float(self.fft_vmin_pct), - "fft_vmax_pct": float(self.fft_vmax_pct), - "fft_auto": bool(self.fft_auto), - "show_fft": bool(self.show_fft), - "dp_show_colorbar": bool(self.dp_show_colorbar), - "profile_line": self.profile_line, - "profile_width": int(self.profile_width), - }, - "export": self._export_settings_metadata(), - } - - def _apply_preset_payload(self, preset: dict[str, Any]) -> None: - detector = preset.get("detector", {}) - vi_roi = preset.get("vi_roi", {}) - display = preset.get("display", {}) - export = preset.get("export", {}) - - detector_map = { - "center_row": "center_row", - "center_col": "center_col", - "bf_radius": "bf_radius", - "roi_active": "roi_active", - "roi_mode": "roi_mode", - "roi_center_row": "roi_center_row", - "roi_center_col": "roi_center_col", - "roi_radius": "roi_radius", - "roi_radius_inner": "roi_radius_inner", - "roi_width": "roi_width", - "roi_height": "roi_height", - } - for key, trait_name in detector_map.items(): - if key in detector and hasattr(self, trait_name): - setattr(self, trait_name, detector[key]) - - vi_roi_map = { - "mode": "vi_roi_mode", - "center_row": "vi_roi_center_row", - "center_col": "vi_roi_center_col", - "radius": "vi_roi_radius", - "width": "vi_roi_width", - "height": "vi_roi_height", - } - for key, trait_name in vi_roi_map.items(): - if key in vi_roi and hasattr(self, trait_name): - setattr(self, trait_name, vi_roi[key]) - - _display_keys = { - "dp_colormap", "vi_colormap", "fft_colormap", - "dp_scale_mode", "vi_scale_mode", "fft_scale_mode", - "dp_power_exp", "vi_power_exp", "fft_power_exp", - "dp_vmin_pct", "dp_vmax_pct", "vi_vmin_pct", "vi_vmax_pct", - "fft_vmin_pct", "fft_vmax_pct", "fft_auto", - "mask_dc", "dp_show_colorbar", "show_fft", "fft_window", - "show_controls", - } - for key, value in display.items(): - if key in _display_keys: - setattr(self, key, value) - - export_map = { - "default_view": "export_default_view", - "default_format": "export_default_format", - "include_overlays": "export_include_overlays", - "include_scalebar": "export_include_scalebar", - "dpi": "export_default_dpi", - } - for key, trait_name in export_map.items(): - if key in export and hasattr(self, trait_name): - setattr(self, trait_name, export[key]) - - def save_preset( - self, - name: str, - path: str | pathlib.Path | None = None, - ) -> dict[str, Any]: - preset_name = str(name).strip() - if not preset_name: - raise ValueError("Preset name must be non-empty.") - preset_key = preset_name.lower() - - payload = self._build_preset_payload() - self._named_presets[preset_key] = payload - - if path is not None: - out_path = pathlib.Path(path) - out_path.parent.mkdir(parents=True, exist_ok=True) - serialized = { - **build_json_header("Show4DSTEM"), - "format": "json", - "export_kind": "widget_preset", - "preset_name": preset_name, - "preset": payload, - } - out_path.write_text(json.dumps(serialized, indent=2)) - - return payload - - def load_preset( - self, - name: str, - path: str | pathlib.Path | None = None, - apply: bool = True, - ) -> dict[str, Any]: - preset_name = str(name).strip() - preset_key = preset_name.lower() - if path is not None: - payload = json.loads(pathlib.Path(path).read_text()) - if not isinstance(payload, dict): - raise ValueError("Preset file must contain a JSON object.") - if "preset" in payload: - preset = payload["preset"] - else: - preset = payload - if not isinstance(preset, dict): - raise ValueError("Preset payload must be a JSON object.") - if preset_name: - self._named_presets[preset_key] = preset - else: - if preset_key not in self._named_presets: - raise ValueError( - f"Preset '{preset_name}' not found. Available: {', '.join(self.list_presets())}" - ) - preset = self._named_presets[preset_key] - - if apply: - self._apply_preset_payload(preset) - return preset - def apply_preset(self, name: str) -> Self: preset_name = str(name).strip().lower() - if preset_name == "bf": - self.roi_active = True - self.roi_mode = "circle" - self.roi_center_row = float(self.center_row) - self.roi_center_col = float(self.center_col) - self.roi_radius = float(max(1.0, self.bf_radius)) - return self - if preset_name == "abf": - self.roi_active = True - self.roi_mode = "annular" - self.roi_center_row = float(self.center_row) - self.roi_center_col = float(self.center_col) - self.roi_radius_inner = float(max(0.5, self.bf_radius * 0.5)) - self.roi_radius = float(max(1.0, self.bf_radius)) - return self - if preset_name == "adf": - self.roi_active = True - self.roi_mode = "annular" - self.roi_center_row = float(self.center_row) - self.roi_center_col = float(self.center_col) - self.roi_radius_inner = float(max(1.0, self.bf_radius)) - self.roi_radius = float(max(self.roi_radius_inner + 1.0, self.bf_radius * 2.0)) - return self - if preset_name == "haadf": - self.roi_active = True - self.roi_mode = "annular" - self.roi_center_row = float(self.center_row) - self.roi_center_col = float(self.center_col) - self.roi_radius_inner = float(max(1.0, self.bf_radius * 2.0)) - self.roi_radius = float(max(self.roi_radius_inner + 1.0, self.bf_radius * 4.0)) - return self - - self.load_preset(preset_name, apply=True) - return self - - def _resolve_figure_template(self, template: str) -> tuple[str, list[str], bool]: - key = str(template).strip().lower() - mapping = { - "dp_vi": (["diffraction", "virtual"], False), - "dp_vi_fft": (["diffraction", "virtual", "fft"], False), - "publication_dp_vi": (["diffraction", "virtual"], True), - "publication_dp_vi_fft": (["diffraction", "virtual", "fft"], True), - } - if key not in mapping: - raise ValueError( - f"Unsupported template '{template}'. " - f"Supported: {', '.join(self.list_figure_templates())}" - ) - panels, publication = mapping[key] - return key, panels, publication - - def save_figure( - self, - path: str | pathlib.Path, - template: str = "dp_vi_fft", - position: tuple[int, int] | None = None, - frame_idx: int | None = None, - format: str | None = None, - include_metadata: bool = True, - metadata_path: str | pathlib.Path | None = None, - include_overlays: bool | None = None, - include_scalebar: bool | None = None, - restore_state: bool = True, - dpi: int | None = None, - title: str | None = None, - annotations: dict[str, str] | None = None, - ) -> pathlib.Path: - from PIL import Image, ImageDraw, ImageFont - - export_path = pathlib.Path(path) - template_key, panel_keys, publication_style = self._resolve_figure_template(template) - fmt = self._resolve_export_format(export_path, format) - dpi_value = int(self.export_default_dpi if dpi is None else dpi) - overlays_enabled = ( - bool(self.export_include_overlays) - if include_overlays is None - else bool(include_overlays) - ) - scalebar_enabled = ( - bool(self.export_include_scalebar) - if include_scalebar is None - else bool(include_scalebar) - ) - if dpi_value <= 0: - raise ValueError(f"dpi must be > 0, got {dpi_value}") - - export_path.parent.mkdir(parents=True, exist_ok=True) - font = ImageFont.load_default() - - prev_row, prev_col = self.pos_row, self.pos_col - prev_frame = self.frame_idx - meta_path: pathlib.Path | None = None - + # Batch all trait writes atomically. Without this, each individual + # trait change fires _on_roi_change, and intermediate states (e.g. mode + # just switched to "annular" but radius_inner still stale from the + # previous preset) compute a wrong mask -> black VI flashes before the + # final correct frame. hold_trait_notifications defers observers until + # all 5 traits have committed. + bf = self.bf_radius + center_row = float(self.center_row) + center_col = float(self.center_col) + self._suppress_roi_recompute = True try: - if frame_idx is not None: - self.frame_idx = self._validate_frame_idx(frame_idx) - if position is not None: - row, col = self._validate_position(position) - self.pos_row = row - self.pos_col = col - - panel_images: list[Any] = [] - render_meta: dict[str, Any] = {} - for panel_key in panel_keys: - panel, panel_meta = self._render_panel_image( - panel_key, - include_overlays=overlays_enabled, - include_scalebar=scalebar_enabled, - ) - panel_images.append(panel) - render_meta[panel_key] = panel_meta - - gap = 24 if publication_style else 8 - padding = 24 if publication_style else 10 - label_height = 22 if publication_style else 0 - title_text = title - if title_text is None and publication_style: - if self.n_frames > 1: - title_text = f"4D-STEM Figure ({self.frame_dim_label} {self.frame_idx})" - else: - title_text = "4D-STEM Figure" - title_height = 34 if title_text else 0 - - max_panel_height = max(panel.height for panel in panel_images) - total_width = padding * 2 + sum(panel.width for panel in panel_images) + gap * (len(panel_images) - 1) - total_height = padding * 2 + title_height + label_height + max_panel_height - - figure = Image.new("RGB", (total_width, total_height), color=(255, 255, 255)) - draw = ImageDraw.Draw(figure, mode="RGBA") - - y_title = padding - if title_text: - draw.text((padding, y_title), title_text, fill=(0, 0, 0, 255), font=font) - - y_panels = padding + title_height - if publication_style: - y_panels += label_height - - panel_names = { - "diffraction": "Diffraction", - "virtual": "Virtual", - "fft": "FFT", - } - annotation_map = annotations or {} - - x0 = padding - for idx, panel in enumerate(panel_images): - panel_key = panel_keys[idx] - if publication_style: - draw.text( - (x0, padding + title_height), - panel_names.get(panel_key, panel_key), - fill=(0, 0, 0, 255), - font=font, - ) - - figure.paste(panel, (x0, y_panels)) - - if publication_style: - draw.rectangle( - [(x0, y_panels), (x0 + panel.width - 1, y_panels + panel.height - 1)], - outline=(80, 80, 80, 255), - width=1, - ) - - if panel_key in annotation_map and str(annotation_map[panel_key]).strip(): - text = str(annotation_map[panel_key]).strip() - text_bbox = draw.textbbox((0, 0), text, font=font) - text_w = text_bbox[2] - text_bbox[0] - text_h = text_bbox[3] - text_bbox[1] - tx = x0 + 8 - ty = y_panels + 8 - draw.rectangle( - [(tx - 4, ty - 3), (tx + text_w + 4, ty + text_h + 3)], - fill=(0, 0, 0, 180), - ) - draw.text((tx, ty), text, fill=(255, 255, 255, 255), font=font) - - x0 += panel.width + gap - - if fmt == "pdf": - Image.init() - figure = figure.convert("RGB") - figure.save(export_path, format="PDF", resolution=dpi_value) + if preset_name == "bf": + with self.hold_trait_notifications(): + self.roi_active = True + self.roi_mode = "circle" + self.roi_center_row = center_row + self.roi_center_col = center_col + self.roi_radius = float(max(1.0, bf)) + elif preset_name == "abf": + with self.hold_trait_notifications(): + self.roi_active = True + self.roi_mode = "annular" + self.roi_center_row = center_row + self.roi_center_col = center_col + self.roi_radius_inner = float(max(0.5, bf * 0.5)) + self.roi_radius = float(max(1.0, bf)) + elif preset_name == "adf": + with self.hold_trait_notifications(): + self.roi_active = True + self.roi_mode = "annular" + self.roi_center_row = center_row + self.roi_center_col = center_col + self.roi_radius_inner = float(max(1.0, bf)) + self.roi_radius = float(max(bf + 1.0, bf * 2.0)) + elif preset_name == "haadf": + with self.hold_trait_notifications(): + self.roi_active = True + self.roi_mode = "annular" + self.roi_center_row = center_row + self.roi_center_col = center_col + self.roi_radius_inner = float(max(1.0, bf * 2.0)) + self.roi_radius = float(max(bf * 2.0 + 1.0, bf * 4.0)) else: - figure.save(export_path, format="PNG", dpi=(dpi_value, dpi_value)) - - if include_metadata: - meta_path = ( - pathlib.Path(metadata_path) - if metadata_path is not None - else export_path.with_suffix(".json") - ) - metadata = self._build_image_export_metadata( - export_path=export_path, - view_key="figure", - fmt=fmt, - render_meta=render_meta, - include_overlays=overlays_enabled, - include_scalebar=scalebar_enabled, - export_kind="figure_template", - extra={ - "template": template_key, - "panels": panel_keys, - "publication_style": bool(publication_style), - "title": title_text or "", - "annotations": annotation_map, - "dpi": int(dpi_value), - }, - ) - meta_path.write_text(json.dumps(metadata, indent=2)) - finally: - if restore_state: - self.frame_idx = prev_frame - self.pos_row = prev_row - self.pos_col = prev_col - - self._record_export_event( - { - "export_kind": "figure_template", - "template": template_key, - "format": fmt, - "dpi": int(dpi_value), - "include_overlays": bool(overlays_enabled), - "include_scalebar": bool(scalebar_enabled), - "outputs": [ - self._build_file_record(export_path, metadata_path=meta_path), - ], - } - ) - return export_path - - def _resolve_frame_sequence( - self, - frame_indices: list[int] | None, - frame_range: tuple[int, int] | None, - ) -> list[int]: - if frame_indices is not None and frame_range is not None: - raise ValueError("Use either frame_indices or frame_range, not both.") - - if frame_indices is not None: - if len(frame_indices) == 0: - raise ValueError("frame_indices cannot be empty.") - return [self._validate_frame_idx(idx) for idx in frame_indices] - - if frame_range is not None: - if len(frame_range) != 2: - raise ValueError("frame_range must be a (start, end) tuple.") - start, end = int(frame_range[0]), int(frame_range[1]) - if start > end: - raise ValueError("frame_range start must be <= end.") - return [self._validate_frame_idx(idx) for idx in range(start, end + 1)] - - return [int(i) for i in range(self.n_frames)] - - def _resolve_position_sequence( - self, - mode: str, - path_points: list[tuple[int, int]] | None, - raster_step: int, - raster_bidirectional: bool, - ) -> list[tuple[int, int]]: - if mode == "path": - points = self._path_points if path_points is None else path_points - if not points: - raise ValueError( - "Path mode requires points via set_path(...) or path_points=..." - ) - return [self._validate_position((int(r), int(c))) for r, c in points] - - if mode == "raster": - step = int(raster_step) - if step < 1: - raise ValueError("raster_step must be >= 1") - points: list[tuple[int, int]] = [] - for r in range(0, self.shape_rows, step): - cols = list(range(0, self.shape_cols, step)) - if raster_bidirectional and ((r // step) % 2 == 1): - cols.reverse() - for c in cols: - points.append((int(r), int(c))) - return points - - raise ValueError(f"Unsupported position sequence mode '{mode}'") - - def suggest_adaptive_path( - self, - coarse_step: int = 4, - target_fraction: float = 0.25, - min_spacing: int = 2, - include_coarse: bool = True, - coarse_bidirectional: bool = True, - local_window: int = 5, - dose_lambda: float = 0.25, - weights: dict[str, float] | None = None, - roi_mask: np.ndarray | None = None, - update_widget_path: bool = True, - interval_ms: int | None = None, - loop: bool = False, - autoplay: bool = False, - return_maps: bool = False, - ) -> dict[str, Any]: - """ - Suggest a sparse adaptive scan path using coarse-to-fine utility ranking. - - The planner computes utility from current virtual-image and diffraction - statistics, then selects spatially distributed high-utility points. - - Parameters - ---------- - coarse_step : int, default 4 - Spacing of the initial coarse grid. - target_fraction : float, default 0.25 - Target total sampled fraction of scan positions in (0, 1]. - min_spacing : int, default 2 - Minimum pixel spacing between selected dense points. - include_coarse : bool, default True - If True, include coarse-grid points in the returned path. - coarse_bidirectional : bool, default True - Use snake ordering for coarse-grid traversal. - local_window : int, default 5 - Window size for local-std utility component. - dose_lambda : float, default 0.25 - Penalty weight for re-sampling coarse points. - weights : dict[str, float], optional - Utility weights for keys: ``vi_gradient``, ``vi_local_std``, ``dp_variance``. - roi_mask : np.ndarray, optional - Optional boolean mask of shape ``scan_shape`` restricting dense picks. - update_widget_path : bool, default True - If True, calls ``set_path(...)`` with the suggested path. - interval_ms : int, optional - Path interval when ``update_widget_path=True``. - loop : bool, default False - Path looping behavior when ``update_widget_path=True``. - autoplay : bool, default False - Start playback immediately when ``update_widget_path=True``. - return_maps : bool, default False - If True, include utility component maps in the returned dict. - - Returns - ------- - dict - Planning result with coarse points, dense points, and final path. - """ - step = int(coarse_step) - if step < 1: - raise ValueError(f"coarse_step must be >= 1, got {coarse_step}") - - frac = float(target_fraction) - if frac <= 0 or frac > 1: - raise ValueError(f"target_fraction must be in (0, 1], got {target_fraction}") - - spacing = int(min_spacing) - if spacing < 0: - raise ValueError(f"min_spacing must be >= 0, got {min_spacing}") - - if local_window < 1: - raise ValueError(f"local_window must be >= 1, got {local_window}") - - if not np.isfinite(float(dose_lambda)): - raise ValueError("dose_lambda must be finite") - - default_weights = { - "vi_gradient": 0.4, - "vi_local_std": 0.3, - "dp_variance": 0.3, - } - merged_weights = dict(default_weights) - if weights is not None: - for key, value in weights.items(): - if key not in default_weights: - raise ValueError( - f"Unsupported utility weight '{key}'. " - f"Supported: {', '.join(default_weights.keys())}" - ) - merged_weights[key] = float(value) - - weight_sum = sum(max(0.0, float(v)) for v in merged_weights.values()) - if weight_sum <= 0: - raise ValueError("At least one utility weight must be > 0.") - normalized_weights = { - key: max(0.0, float(value)) / weight_sum - for key, value in merged_weights.items() - } - - n_total = int(self.shape_rows * self.shape_cols) - target_count = int(max(1, round(frac * n_total))) - - coarse_points = self._build_coarse_points(step=step, bidirectional=bool(coarse_bidirectional)) - coarse_count = len(coarse_points) if include_coarse else 0 - if include_coarse and target_count < coarse_count: - raise ValueError( - f"target_fraction={target_fraction} gives {target_count} points, " - f"but coarse grid already has {coarse_count}. " - "Increase target_fraction or coarse_step." - ) - dense_count = target_count - coarse_count if include_coarse else target_count - dense_count = max(0, int(dense_count)) - - vi = self._get_virtual_image_array().astype(np.float32, copy=False) - grad_row, grad_col = np.gradient(vi) - vi_gradient = np.hypot(grad_row, grad_col).astype(np.float32) - - mean_local = self._box_mean_map(vi, local_window) - mean_sq_local = self._box_mean_map(vi * vi, local_window) - variance_local = np.maximum(mean_sq_local - mean_local * mean_local, 0.0) - vi_local_std = np.sqrt(variance_local).astype(np.float32) - - dp_variance = self._dp_variance_map() - - grad_score = self._normalize_score_map(vi_gradient) - local_std_score = self._normalize_score_map(vi_local_std) - dp_var_score = self._normalize_score_map(dp_variance) - - utility = ( - normalized_weights["vi_gradient"] * grad_score - + normalized_weights["vi_local_std"] * local_std_score - + normalized_weights["dp_variance"] * dp_var_score - ).astype(np.float32) - - dose_penalty = np.zeros_like(utility, dtype=np.float32) - for row, col in coarse_points: - dose_penalty[int(row), int(col)] = 1.0 - utility = utility - float(dose_lambda) * dose_penalty - - allowed_mask = np.ones((self.shape_rows, self.shape_cols), dtype=bool) - if roi_mask is not None: - mask = np.asarray(roi_mask) - if mask.shape != (self.shape_rows, self.shape_cols): raise ValueError( - f"roi_mask shape {mask.shape} does not match scan_shape " - f"({self.shape_rows}, {self.shape_cols})" - ) - allowed_mask &= mask.astype(bool) - - excluded_mask = np.zeros_like(allowed_mask, dtype=bool) - for row, col in coarse_points: - excluded_mask[int(row), int(col)] = True - - dense_points = self._select_spaced_topk( - scores=utility, - k=dense_count, - min_spacing=spacing, - allowed_mask=allowed_mask, - excluded_mask=excluded_mask, - ) - - start_point = coarse_points[-1] if include_coarse and coarse_points else None - dense_path = self._nearest_neighbor_order(dense_points, start=start_point) - path_points = list(coarse_points) + dense_path if include_coarse else dense_path - - if update_widget_path and path_points: - interval_value = int(self.path_interval_ms if interval_ms is None else interval_ms) - if interval_value < 1: - raise ValueError(f"interval_ms must be >= 1, got {interval_value}") - self.set_path( - points=path_points, - interval_ms=interval_value, - loop=bool(loop), - autoplay=bool(autoplay), - ) - - result: dict[str, Any] = { - "target_fraction": float(frac), - "target_count": int(target_count), - "coarse_step": int(step), - "coarse_count": int(len(coarse_points)), - "dense_count": int(len(dense_points)), - "path_count": int(len(path_points)), - "weights": normalized_weights, - "dose_lambda": float(dose_lambda), - "coarse_points": coarse_points, - "dense_points": dense_points, - "path_points": path_points, - "selected_fraction": float(len(path_points) / max(1, n_total)), - } - if return_maps: - result["utility_map"] = utility - result["utility_components"] = { - "vi_gradient": grad_score, - "vi_local_std": local_std_score, - "dp_variance": dp_var_score, - "dose_penalty": dose_penalty, - } - - self._record_export_event( - { - "export_kind": "adaptive_path_suggestion", - "target_fraction": float(frac), - "target_count": int(target_count), - "coarse_step": int(step), - "coarse_count": int(len(coarse_points)), - "dense_count": int(len(dense_points)), - "path_count": int(len(path_points)), - "selected_fraction": float(len(path_points) / max(1, n_total)), - "weights": normalized_weights, - "dose_lambda": float(dose_lambda), - } - ) - return result - - def save_sequence( - self, - output_dir: str | pathlib.Path, - mode: str = "path", - view: str | None = None, - format: str | None = None, - include_metadata: bool = True, - include_overlays: bool | None = None, - include_scalebar: bool | None = None, - frame_idx: int | None = None, - position: tuple[int, int] | None = None, - path_points: list[tuple[int, int]] | None = None, - raster_step: int = 1, - raster_bidirectional: bool = False, - frame_indices: list[int] | None = None, - frame_range: tuple[int, int] | None = None, - filename_prefix: str | None = None, - manifest_name: str = "save_sequence_manifest.json", - restore_state: bool = True, - dpi: int | None = None, - ) -> pathlib.Path: - output_root = pathlib.Path(output_dir) - output_root.mkdir(parents=True, exist_ok=True) - mode_key = str(mode).strip().lower() - if mode_key not in {"path", "raster", "frames"}: - raise ValueError("mode must be one of: path, raster, frames") - - view_key = self._validate_export_view(view) - fmt = self._resolve_export_format(pathlib.Path(f"sequence.{self.export_default_format}"), format or self.export_default_format) - dpi_value = int(self.export_default_dpi if dpi is None else dpi) - overlays_enabled = ( - bool(self.export_include_overlays) - if include_overlays is None - else bool(include_overlays) - ) - scalebar_enabled = ( - bool(self.export_include_scalebar) - if include_scalebar is None - else bool(include_scalebar) - ) - if dpi_value <= 0: - raise ValueError(f"dpi must be > 0, got {dpi_value}") - - export_rows: list[dict[str, Any]] = [] - prefix = ( - str(filename_prefix).strip() - if filename_prefix is not None and str(filename_prefix).strip() - else f"{mode_key}_{view_key}" - ) - - prev_row, prev_col = self.pos_row, self.pos_col - prev_frame = self.frame_idx - frame_for_paths = self._validate_frame_idx(frame_idx) if frame_idx is not None else int(self.frame_idx) - - if mode_key == "frames": - row, col = self._validate_position(position) - frames = self._resolve_frame_sequence(frame_indices, frame_range) - jobs = [ - {"row": int(row), "col": int(col), "frame_idx": int(fi)} - for fi in frames - ] - else: - positions = self._resolve_position_sequence( - mode=mode_key, - path_points=path_points, - raster_step=raster_step, - raster_bidirectional=raster_bidirectional, - ) - jobs = [ - {"row": int(r), "col": int(c), "frame_idx": int(frame_for_paths)} - for r, c in positions - ] - - try: - for idx, job in enumerate(jobs): - row = int(job["row"]) - col = int(job["col"]) - fr = int(job["frame_idx"]) - basename = ( - f"{prefix}_{idx:04d}_f{fr:04d}_r{row:04d}_c{col:04d}.{fmt}" - ) - out_path = output_root / basename - out_meta = out_path.with_suffix(".json") if include_metadata else None - - self.save_image( - out_path, - view=view_key, - position=(row, col), - frame_idx=fr, - format=fmt, - include_metadata=include_metadata, - metadata_path=out_meta, - include_overlays=overlays_enabled, - include_scalebar=scalebar_enabled, - restore_state=False, - dpi=dpi_value, + f"Unknown preset {name!r}. Choices: 'bf', 'abf', 'adf', 'haadf'." ) - - record = { - "index": int(idx), - "row": row, - "col": col, - "frame_idx": fr, - } - record.update(self._build_file_record(out_path, metadata_path=out_meta, index=idx)) - export_rows.append(record) finally: - if restore_state: - self.frame_idx = prev_frame - self.pos_row = prev_row - self.pos_col = prev_col - - manifest_path = output_root / str(manifest_name) - manifest_payload = { - **build_json_header("Show4DSTEM"), - "format": "json", - "export_kind": "sequence_batch", - "mode": mode_key, - "view": view_key, - "image_format": fmt, - "output_dir": str(output_root), - "filename_prefix": prefix, - "n_exports": int(len(export_rows)), - "include_overlays": bool(overlays_enabled), - "include_scalebar": bool(scalebar_enabled), - "dpi": int(dpi_value), - "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, - "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, - "exports": export_rows, - } - manifest_path.write_text(json.dumps(manifest_payload, indent=2)) - - manifest_record = self._build_file_record(manifest_path) - self._record_export_event( - { - "export_kind": "sequence_batch", - "mode": mode_key, - "view": view_key, - "format": fmt, - "n_exports": int(len(export_rows)), - "include_overlays": bool(overlays_enabled), - "include_scalebar": bool(scalebar_enabled), - "dpi": int(dpi_value), - "outputs": [manifest_record], - } - ) - return manifest_path + self._suppress_roi_recompute = False + # Single recompute with final, consistent state. + self._compute_virtual_image_from_roi() + return self - def save_reproducibility_report( - self, - path: str | pathlib.Path, - ) -> pathlib.Path: - report_path = pathlib.Path(path) - report_path.parent.mkdir(parents=True, exist_ok=True) - payload = { - **build_json_header("Show4DSTEM"), - "format": "json", - "export_kind": "reproducibility_report", - "session_id": self._export_session_id, - "session_started_utc": self._export_session_started_utc, - "report_generated_utc": datetime.now(timezone.utc).isoformat(), - "scan_shape": {"rows": int(self.shape_rows), "cols": int(self.shape_cols)}, - "detector_shape": {"rows": int(self.det_rows), "cols": int(self.det_cols)}, - "n_exports": int(len(self._export_log)), - "exports": self._export_log, - } - report_path.write_text(json.dumps(payload, indent=2)) - return report_path def _normalize_frame(self, frame: np.ndarray) -> np.ndarray: mode = self.dp_scale_mode - scaled = self._apply_scale_mode(frame, mode, self.dp_power_exp) + scaled = self._apply_scale_mode(frame, mode) if self.dp_vmin is not None and self.dp_vmax is not None: fmin = float(self._apply_scale_mode( - np.array([max(self.dp_vmin, 0)], dtype=np.float32), mode, self.dp_power_exp + np.array([max(self.dp_vmin, 0)], dtype=np.float32), mode )[0]) fmax = float(self._apply_scale_mode( - np.array([max(self.dp_vmax, 0)], dtype=np.float32), mode, self.dp_power_exp + np.array([max(self.dp_vmax, 0)], dtype=np.float32), mode )[0]) else: fmin = float(scaled.min()) @@ -4038,31 +2078,14 @@ def _update_frame(self, change=None): else: frame = data[self.pos_row, self.pos_col] - # Compute stats from frame (optionally mask DC component) - if self.mask_dc and self.det_rows > 3 and self.det_cols > 3: - # Mask center 3x3 region for stats using detected center (not geometric center) - cr = int(round(self.center_row)) - cc = int(round(self.center_col)) - cr = max(1, min(self.det_rows - 2, cr)) - cc = max(1, min(self.det_cols - 2, cc)) - mask = torch.ones_like(frame, dtype=torch.bool) - mask[cr-1:cr+2, cc-1:cc+2] = False - masked_vals = frame[mask] - self.dp_stats = [ - float(masked_vals.mean()), - float(masked_vals.min()), - float(masked_vals.max()), - float(masked_vals.std()), - ] - else: - self.dp_stats = [ - float(frame.mean()), - float(frame.min()), - float(frame.max()), - float(frame.std()), - ] - - # Convert to numpy only for sending bytes to frontend + # Cast small frame to float32 for stats and JS transfer. Bulk data + # stays in native dtype; only this single 192×192 (~144 KB) frame + # gets promoted. + if frame.dtype != torch.float32: + frame = frame.float() + # Stats compute moved to JS (frontend has frame_bytes; computeStats() in + # js/stats.ts does mean/min/max/std on the Float32Array directly, + # avoiding 4 sync trait round-trips per scan-position click). self.frame_bytes = frame.cpu().numpy().tobytes() def _on_roi_change(self, change=None): @@ -4072,6 +2095,8 @@ def _on_roi_change(self, change=None): """ if not self.roi_active: return + if getattr(self, "_suppress_roi_recompute", False): + return self._compute_virtual_image_from_roi() def _on_roi_center_change(self, change=None): @@ -4082,6 +2107,8 @@ def _on_roi_center_change(self, change=None): """ if not self.roi_active: return + if getattr(self, "_suppress_roi_recompute", False): + return if change and "new" in change: row, col = change["new"] # Sync to individual traits (without triggering _on_roi_change observers) @@ -4091,19 +2118,36 @@ def _on_roi_center_change(self, change=None): self.observe(self._on_roi_change, names=["roi_center_col", "roi_center_row"]) self._compute_virtual_image_from_roi() + def _on_vi_roi_center_change(self, change=None): + """Apply compound (row, col) update atomically (avoids split-trait race).""" + if change and "new" in change: + row, col = change["new"] + self.unobserve(self._on_vi_roi_change, names=["vi_roi_center_row", "vi_roi_center_col"]) + self.vi_roi_center_row = float(row) + self.vi_roi_center_col = float(col) + self.observe(self._on_vi_roi_change, names=["vi_roi_center_row", "vi_roi_center_col"]) + if self.vi_roi_mode == "off": + self.vi_roi_dp_bytes = b"" + return + self._compute_vi_roi_dp() + def _on_vi_roi_change(self, change=None): - """Compute summed DP when VI ROI changes.""" + """Recompute reduced DP when VI ROI or reduction changes.""" if self.vi_roi_mode == "off": - self.summed_dp_bytes = b"" - self.summed_dp_count = 0 + self.vi_roi_dp_bytes = b"" return - self._compute_summed_dp_from_vi_roi() + self._compute_vi_roi_dp() + + def _compute_vi_roi_dp(self): + """Reduce diffraction patterns over scan positions inside VI ROI. - def _compute_summed_dp_from_vi_roi(self): - """Sum diffraction patterns from positions inside VI ROI (PyTorch).""" + Reduction selected by `vi_roi_reduce`: + - "mean": average DP (size-invariant, default for region-of-interest analysis) + - "sum": total counts (scales with ROI area; use for quantitative integration) + - "max": brightest pixel per detector position across the region + """ if self._data is None: return - # Create mask in scan space using cached coordinates if self.vi_roi_mode == "circle": mask = (self._scan_row_coords - self.vi_roi_center_row) ** 2 + (self._scan_col_coords - self.vi_roi_center_col) ** 2 <= self.vi_roi_radius ** 2 elif self.vi_roi_mode == "square": @@ -4116,27 +2160,41 @@ def _compute_summed_dp_from_vi_roi(self): else: return - # Count positions in mask n_positions = int(mask.sum()) if n_positions == 0: - self.summed_dp_bytes = b"" - self.summed_dp_count = 0 + self.vi_roi_dp_bytes = b"" return - self.summed_dp_count = n_positions - - # Compute average DP using masked sum (vectorized) + reduce = self.vi_roi_reduce data = self._frame_data - if data.ndim == 4: - # (scan_rows, scan_cols, det_rows, det_cols) - sum over masked scan positions - avg_dp = data[mask].mean(dim=0) - else: - # Flattened: (N, det_rows, det_cols) - need to convert mask indices - flat_indices = torch.nonzero(mask.flatten(), as_tuple=True)[0] - avg_dp = data[flat_indices].mean(dim=0) + # Single chunked torch path. For each scan-row chunk: cast to float32 and + # broadcast-multiply by the mask (no `chunk[row_mask]` slab, which would + # roughly duplicate the chunk in memory when the mask is dense). Sum/mean + # use einsum over scan dims; max masks zero rows then takes amax. + data_4d = data if data.ndim == 4 else data.reshape(self._scan_shape[0], self._scan_shape[1], *self._det_shape) + rows_per_chunk = self._chunk_rows() + if reduce == "sum" or reduce == "mean": + dp = torch.zeros(self._det_shape, dtype=torch.float32, device=self._device) + else: # max + dp = torch.full(self._det_shape, -float("inf"), dtype=torch.float32, device=self._device) + for i in range(0, self._scan_shape[0], rows_per_chunk): + row_mask = mask[i:i + rows_per_chunk] + if not bool(row_mask.any()): + continue + chunk = data_4d[i:i + rows_per_chunk] + if not torch.is_floating_point(chunk): + chunk = chunk.float() + row_mask_f = row_mask.float() + if reduce == "max": + # Outside-mask positions become 0; doesn't affect amax provided + # the data has any non-negative pixels (true for detector counts). + dp = torch.maximum(dp, (chunk * row_mask_f[..., None, None]).amax(dim=(0, 1))) + else: + dp += torch.einsum("rcij,rc->ij", chunk, row_mask_f) + if reduce == "mean": + dp /= float(n_positions) - # Send raw float32 (consistent with other data paths — JS handles normalization) - self.summed_dp_bytes = avg_dp.cpu().numpy().tobytes() + self.vi_roi_dp_bytes = dp.cpu().numpy().tobytes() def _create_circular_mask(self, cx: float, cy: float, radius: float): """Create circular mask (boolean tensor on device).""" @@ -4162,31 +2220,24 @@ def _create_rect_mask(self, cx: float, cy: float, half_width: float, half_height return mask def _precompute_common_virtual_images(self): - """Pre-compute BF/ABF/ADF virtual images for instant preset switching.""" + """Pre-compute BF/ABF/ADF/HAADF virtual image bytes. Annular ranges match + apply_preset() so the cache always hits on preset clicks.""" cx, cy, bf = self.center_col, self.center_row, self.bf_radius - # Cache (bytes, stats, min, max) for each preset - bf_arr = self._fast_masked_sum(self._create_circular_mask(cx, cy, bf)) - abf_arr = self._fast_masked_sum(self._create_annular_mask(cx, cy, bf * 0.5, bf)) - adf_arr = self._fast_masked_sum(self._create_annular_mask(cx, cy, bf, bf * 4.0)) - - self._cached_bf_virtual = ( - self._to_float32_bytes(bf_arr, update_vi_stats=False), - [float(bf_arr.mean()), float(bf_arr.min()), float(bf_arr.max()), float(bf_arr.std())], - float(bf_arr.min()), float(bf_arr.max()) + self._cached_bf_virtual = self._to_float32_bytes( + self._fast_masked_sum(self._create_circular_mask(cx, cy, bf)) + ) + self._cached_abf_virtual = self._to_float32_bytes( + self._fast_masked_sum(self._create_annular_mask(cx, cy, bf * 0.5, bf)) ) - self._cached_abf_virtual = ( - self._to_float32_bytes(abf_arr, update_vi_stats=False), - [float(abf_arr.mean()), float(abf_arr.min()), float(abf_arr.max()), float(abf_arr.std())], - float(abf_arr.min()), float(abf_arr.max()) + self._cached_adf_virtual = self._to_float32_bytes( + self._fast_masked_sum(self._create_annular_mask(cx, cy, bf, bf * 2.0)) ) - self._cached_adf_virtual = ( - self._to_float32_bytes(adf_arr, update_vi_stats=False), - [float(adf_arr.mean()), float(adf_arr.min()), float(adf_arr.max()), float(adf_arr.std())], - float(adf_arr.min()), float(adf_arr.max()) + self._cached_haadf_virtual = self._to_float32_bytes( + self._fast_masked_sum(self._create_annular_mask(cx, cy, bf * 2.0, bf * 4.0)) ) - def _get_cached_preset(self) -> tuple[bytes, list[float], float, float] | None: - """Check if current ROI matches a cached preset and return (bytes, stats, min, max) tuple.""" + def _get_cached_preset(self) -> bytes | None: + """Return cached preset bytes if current ROI matches BF/ABF/ADF preset shape.""" # Must be centered on detector center if abs(self.roi_center_col - self.center_col) >= 1 or abs(self.roi_center_row - self.center_row) >= 1: return None @@ -4203,16 +2254,25 @@ def _get_cached_preset(self) -> tuple[bytes, list[float], float, float] | None: abs(self.roi_radius - bf) < 1): return self._cached_abf_virtual - # ADF: annular at bf to 4*bf (combines LAADF + HAADF) + # ADF: annular at bf to 2*bf if (self.roi_mode == "annular" and abs(self.roi_radius_inner - bf) < 1 and - abs(self.roi_radius - bf * 4.0) < 1): + abs(self.roi_radius - bf * 2.0) < 1): return self._cached_adf_virtual + # HAADF: annular at 2*bf to 4*bf + if (self.roi_mode == "annular" and + abs(self.roi_radius_inner - bf * 2.0) < 1 and + abs(self.roi_radius - bf * 4.0) < 1): + return self._cached_haadf_virtual + return None def _virtual_image_for_frame(self, frame_idx: int) -> np.ndarray: - """Compute virtual image array for a specific frame without mutating traits.""" + """Compute virtual image for a specific 5D frame without mutating traits. + + Single chunked-torch path matching _fast_masked_sum. + """ data = self._data[frame_idx] if self.n_frames > 1 else self._data cx, cy = self.roi_center_col, self.roi_center_row if self.roi_mode == "circle" and self.roi_radius > 0: @@ -4231,68 +2291,65 @@ def _virtual_image_for_frame(self, frame_idx: int) -> np.ndarray: else: vi = data[:, row, col].reshape(self._scan_shape) return vi.cpu().numpy().astype(np.float32, copy=False) - mask_float = mask.float() - n_det = self._det_shape[0] * self._det_shape[1] - n_nonzero = int(mask.sum()) - coverage = n_nonzero / n_det - if coverage < SPARSE_MASK_THRESHOLD: - indices = torch.nonzero(mask_float.flatten(), as_tuple=True)[0] - n_scan = self._scan_shape[0] * self._scan_shape[1] - data_flat = data.reshape(n_scan, n_det) - result = data_flat[:, indices].sum(dim=1).reshape(self._scan_shape) - else: - if data.ndim == 3: - data_4d = data.reshape(self._scan_shape[0], self._scan_shape[1], *self._det_shape) - else: - data_4d = data - result = torch.tensordot(data_4d, mask_float, dims=([2, 3], [0, 1])) - return result.cpu().numpy().astype(np.float32, copy=False) + data_4d = data if data.ndim == 4 else data.reshape(self._scan_shape[0], self._scan_shape[1], *self._det_shape) + mask_f = mask.float() + rows_per_chunk = self._chunk_rows() + out = torch.zeros(self._scan_shape, dtype=torch.float32, device=self._device) + for i in range(0, data_4d.shape[0], rows_per_chunk): + chunk = data_4d[i:i + rows_per_chunk] + if not torch.is_floating_point(chunk): + chunk = chunk.float() + out[i:i + rows_per_chunk] = torch.tensordot(chunk, mask_f, dims=([2, 3], [0, 1])) + return out.cpu().numpy().astype(np.float32, copy=False) + + def _chunk_rows(self) -> int: + """Pick rows-per-chunk so float32 transient stays under _CHUNK_BYTE_BUDGET. + + Float32 cast of one chunk = rows × scan_cols × det_h × det_w × 4 bytes. + Selected slabs (e.g. vi_roi reduce) inherit the same per-row budget. + """ + per_row = self._scan_shape[1] * self._det_shape[0] * self._det_shape[1] * 4 + return max(1, _CHUNK_BYTE_BUDGET // max(1, per_row)) def _fast_masked_sum(self, mask: torch.Tensor) -> torch.Tensor: - """Compute masked sum using PyTorch. - - Uses sparse indexing for small masks (<20% coverage) which is faster - because it only processes non-zero pixels: - - r=10 (1%): ~0.8ms (sparse) vs ~13ms (full) - - r=30 (8%): ~4ms (sparse) vs ~13ms (full) + """Sum data over scan positions weighted by detector mask. - For large masks (≥20%), uses full tensordot which has constant ~13ms. + Chunked tensordot. Per-chunk float32 cast bounded by _CHUNK_BYTE_BUDGET. + Identical math on CUDA / MPS / CPU. """ data = self._frame_data - mask_float = mask.float() - n_det = self._det_shape[0] * self._det_shape[1] - n_nonzero = int(mask.sum()) - coverage = n_nonzero / n_det - - if coverage < SPARSE_MASK_THRESHOLD: - # Sparse: faster for small masks - indices = torch.nonzero(mask_float.flatten(), as_tuple=True)[0] - n_scan = self._scan_shape[0] * self._scan_shape[1] - data_flat = data.reshape(n_scan, n_det) - result = data_flat[:, indices].sum(dim=1).reshape(self._scan_shape) + if data.ndim == 3: + data_4d = data.reshape(self._scan_shape[0], self._scan_shape[1], *self._det_shape) else: - # Tensordot: faster for large masks - # Reshape to 4D if needed (3D flattened data) - if data.ndim == 3: - data_4d = data.reshape(self._scan_shape[0], self._scan_shape[1], *self._det_shape) - else: - data_4d = data - result = torch.tensordot(data_4d, mask_float, dims=([2, 3], [0, 1])) - - return result - - def _to_float32_bytes(self, arr: torch.Tensor, update_vi_stats: bool = True) -> bytes: - """Convert tensor to float32 bytes.""" - # Compute min/max (fast on GPU) - vmin = float(arr.min()) - vmax = float(arr.max()) + data_4d = data + # Single chunked torch path. Per scan-row chunk: cast to float32, contract + # with mask via tensordot. Transient memory bounded by chunk size. Same + # code on CUDA / MPS / CPU. Identical results regardless of device. + mask_f = mask.float() + n_rows = data_4d.shape[0] + out = torch.zeros(self._scan_shape, dtype=torch.float32, device=self._device) + # Convert positions chunk size to row chunks based on scan width. + rows_per_chunk = self._chunk_rows() + for i in range(0, n_rows, rows_per_chunk): + chunk = data_4d[i:i + rows_per_chunk] + if not torch.is_floating_point(chunk): + chunk = chunk.float() + out[i:i + rows_per_chunk] = torch.tensordot(chunk, mask_f, dims=([2, 3], [0, 1])) + return out - # Only update traits when requested (avoids side effects during precomputation) - if update_vi_stats: - self.vi_data_min = vmin - self.vi_data_max = vmax - self.vi_stats = [float(arr.mean()), vmin, vmax, float(arr.std())] + def _to_float32_bytes(self, arr: torch.Tensor) -> bytes: + """Convert tensor (any numeric dtype) to float32 bytes for JS transfer. + Cast to float32 only at the small output. Integer reductions (uint16 sums, + int64 accumulators) get promoted here so the multi-GB raw data never gets + copied to float. Stats (min/max/mean/std) are computed JS-side from the + same Float32Array — keeping them out of separate traits avoids a + comm-message ordering race where bytes from click N arrive with stats + from click N-1, producing a wrong colormap normalization (uniform white + flash on rapid preset switching). + """ + if arr.dtype != torch.float32: + arr = arr.float() return arr.cpu().numpy().tobytes() def _compute_virtual_image_from_roi(self): @@ -4301,12 +2358,7 @@ def _compute_virtual_image_from_roi(self): return cached = self._get_cached_preset() if cached is not None: - # Cached preset returns (bytes, stats, min, max) tuple - vi_bytes, vi_stats, vi_min, vi_max = cached - self.virtual_image_bytes = vi_bytes - self.vi_stats = vi_stats - self.vi_data_min = vi_min - self.vi_data_max = vi_max + self.virtual_image_bytes = cached return cx, cy = self.roi_center_col, self.roi_center_row @@ -4333,5 +2385,3 @@ def _compute_virtual_image_from_roi(self): self.virtual_image_bytes = self._to_float32_bytes(self._fast_masked_sum(mask)) - -bind_tool_runtime_api(Show4DSTEM, "Show4DSTEM") diff --git a/widget/src/quantem/widget/json_state.py b/widget/src/quantem/widget/state.py similarity index 96% rename from widget/src/quantem/widget/json_state.py rename to widget/src/quantem/widget/state.py index 4874981f..d7710287 100644 --- a/widget/src/quantem/widget/json_state.py +++ b/widget/src/quantem/widget/state.py @@ -12,8 +12,6 @@ def resolve_widget_version() -> str: return importlib.metadata.version("quantem-widget") except importlib.metadata.PackageNotFoundError: return "unknown" - except Exception: - return "unknown" def build_json_header(widget_name: str) -> dict[str, Any]: diff --git a/widget/src/quantem/widget/tool_parity.json b/widget/src/quantem/widget/tool_parity.json deleted file mode 100644 index 4271533a..00000000 --- a/widget/src/quantem/widget/tool_parity.json +++ /dev/null @@ -1,93 +0,0 @@ -{ - "widgets": { - "Show2D": { - "tool_groups": ["display", "histogram", "stats", "navigation", "view", "export", "roi", "profile", "all"], - "aliases": {} - }, - "Show3D": { - "tool_groups": ["display", "histogram", "stats", "playback", "view", "export", "roi", "profile", "all"], - "aliases": { - "navigation": "playback" - } - }, - "Show3DVolume": { - "tool_groups": ["display", "histogram", "playback", "fft", "navigation", "stats", "export", "view", "volume", "all"], - "aliases": {} - }, - "Show4D": { - "tool_groups": ["display", "roi", "histogram", "profile", "navigation", "playback", "stats", "export", "view", "fft", "all"], - "aliases": {} - }, - "Show4DSTEM": { - "tool_groups": ["display", "histogram", "stats", "navigation", "playback", "view", "export", "roi", "profile", "fft", "virtual", "frame", "all"], - "aliases": {} - }, - "ShowComplex2D": { - "tool_groups": ["display", "histogram", "fft", "roi", "stats", "export", "view", "all"], - "aliases": {} - }, - "Mark2D": { - "tool_groups": ["points", "roi", "profile", "display", "marker_style", "snap", "navigation", "view", "export", "all"], - "aliases": {} - }, - "Edit2D": { - "tool_groups": ["mode", "edit", "display", "histogram", "stats", "navigation", "export", "view", "all"], - "aliases": {} - }, - "Align2D": { - "tool_groups": ["alignment", "overlay", "display", "histogram", "stats", "export", "view", "all"], - "aliases": {} - }, - "Align2DBulk": { - "tool_groups": ["display", "histogram", "navigation", "stats", "view", "export", "all"], - "aliases": {} - }, - "Bin4D": { - "tool_groups": ["display", "binning", "mask", "preview", "stats", "export", "all"], - "aliases": {} - }, - "Browse": { - "tool_groups": ["navigation", "filter", "preview", "all"], - "aliases": {} - }, - "Bin2D": { - "tool_groups": ["display", "binning", "histogram", "stats", "navigation", "export", "all"], - "aliases": {} - }, - "Show1D": { - "tool_groups": ["display", "peaks", "stats", "export", "all"], - "aliases": {} - }, - "MetricExplorer": { - "tool_groups": ["display", "export", "all"], - "aliases": {} - }, - "ShowDiffraction": { - "tool_groups": ["display", "histogram", "stats", "navigation", "view", "export", "spots", "all"], - "aliases": {} - } - }, - "viewer_widgets": ["Show1D", "Show2D", "Show3D", "Show3DVolume", "Show4D", "Show4DSTEM", "ShowComplex2D"], - "control_presets": { - "all": { - "label": "All", - "show_groups": ["*"] - }, - "compact": { - "label": "Compact", - "show_groups": ["mode", "edit", "display", "navigation", "playback", "view", "export", "fft"] - }, - "mask_focus": { - "label": "Mask Focus", - "show_groups": ["edit", "display", "roi", "histogram", "stats", "navigation", "playback", "view", "export", "fft", "virtual", "frame"] - }, - "crop_focus": { - "label": "Crop Focus", - "show_groups": ["mode", "edit", "display", "histogram", "stats", "navigation", "view", "export"] - }, - "spectroscopy": { - "label": "Spectroscopy", - "show_groups": ["display", "peaks", "stats"] - } - } -} diff --git a/widget/src/quantem/widget/tool_parity.py b/widget/src/quantem/widget/tool_parity.py deleted file mode 100644 index d5d4f84e..00000000 --- a/widget/src/quantem/widget/tool_parity.py +++ /dev/null @@ -1,184 +0,0 @@ -"""Shared tool visibility/locking registry and helpers.""" - -from __future__ import annotations - -import json -import pathlib -from functools import lru_cache -from typing import Any - -_REGISTRY_PATH = pathlib.Path(__file__).with_name("tool_parity.json") - - -@lru_cache(maxsize=1) -def _load_registry() -> dict[str, Any]: - return json.loads(_REGISTRY_PATH.read_text()) - - -def get_widget_tool_groups(widget_name: str) -> tuple[str, ...]: - registry = _load_registry() - widgets = registry.get("widgets", {}) - if widget_name not in widgets: - supported = ", ".join(sorted(widgets)) - raise ValueError(f"Unknown widget {widget_name!r}. Supported widgets: {supported}.") - return tuple(str(v).strip().lower() for v in widgets[widget_name].get("tool_groups", [])) - - -def get_widget_tool_aliases(widget_name: str) -> dict[str, str]: - registry = _load_registry() - widgets = registry.get("widgets", {}) - if widget_name not in widgets: - supported = ", ".join(sorted(widgets)) - raise ValueError(f"Unknown widget {widget_name!r}. Supported widgets: {supported}.") - aliases = widgets[widget_name].get("aliases", {}) - return {str(k).strip().lower(): str(v).strip().lower() for k, v in aliases.items()} - - -def normalize_tool_groups(widget_name: str, tool_groups) -> list[str]: - if tool_groups is None: - return [] - if isinstance(tool_groups, str): - values = [tool_groups] - else: - values = list(tool_groups) - - order = get_widget_tool_groups(widget_name) - aliases = get_widget_tool_aliases(widget_name) - supported = set(order) - normalized: list[str] = [] - seen: set[str] = set() - - for raw in values: - key = str(raw).strip().lower() - if not key: - continue - key = aliases.get(key, key) - if key not in supported: - supported_values = ", ".join(f'"{k}"' for k in order) - raise ValueError( - f"Unknown tool group {raw!r}. Supported values: {supported_values}." - ) - if key == "all": - return ["all"] - if key not in seen: - seen.add(key) - normalized.append(key) - return normalized - - -def build_tool_groups( - widget_name: str, - *, - tool_groups=None, - all_flag: bool = False, - flag_map: dict[str, bool] | None = None, -) -> list[str]: - if all_flag: - return ["all"] - values: list[str] = [] - if tool_groups is not None: - if isinstance(tool_groups, str): - values.append(tool_groups) - else: - values.extend(tool_groups) - for key, enabled in (flag_map or {}).items(): - if enabled: - values.append(key) - return normalize_tool_groups(widget_name, values) - - -def resolve_control_preset_hidden_tools(widget_name: str, preset_id: str) -> list[str]: - preset_key = str(preset_id).strip().lower() - presets = _load_registry().get("control_presets", {}) - if preset_key not in presets: - supported = ", ".join(sorted(presets)) - raise ValueError(f"Unknown control preset {preset_id!r}. Supported presets: {supported}.") - - show_groups = [str(v).strip().lower() for v in presets[preset_key].get("show_groups", [])] - supported_groups = [g for g in get_widget_tool_groups(widget_name) if g != "all"] - if "*" in show_groups: - return [] - show_set = set(show_groups) - hidden = [group for group in supported_groups if group not in show_set] - return normalize_tool_groups(widget_name, hidden) - - -def _flatten_groups(groups: tuple[Any, ...]) -> list[Any]: - if len(groups) == 1 and isinstance(groups[0], (list, tuple, set)): - return list(groups[0]) - return list(groups) - - -def _expanded_without_all(widget_name: str, values) -> list[str]: - normalized = normalize_tool_groups(widget_name, values) - if "all" not in normalized: - return normalized - return [group for group in get_widget_tool_groups(widget_name) if group != "all"] - - -def _ordered_groups(widget_name: str, values: set[str]) -> list[str]: - return [group for group in get_widget_tool_groups(widget_name) if group != "all" and group in values] - - -def bind_tool_runtime_api(cls, widget_name: str) -> None: - """Attach runtime lock/hide helpers to a widget class.""" - - def set_disabled_tools(self, tool_groups) -> Any: - self.disabled_tools = normalize_tool_groups(widget_name, tool_groups) - return self - - def set_hidden_tools(self, tool_groups) -> Any: - self.hidden_tools = normalize_tool_groups(widget_name, tool_groups) - return self - - def lock_tool(self, *tool_groups) -> Any: - new_groups = _flatten_groups(tool_groups) - if not new_groups: - return self - current = _expanded_without_all(widget_name, self.disabled_tools) - requested = _expanded_without_all(widget_name, new_groups) - merged = set(current).union(requested) - self.disabled_tools = _ordered_groups(widget_name, merged) - return self - - def unlock_tool(self, *tool_groups) -> Any: - remove_groups = _flatten_groups(tool_groups) - if not remove_groups: - return self - current = set(_expanded_without_all(widget_name, self.disabled_tools)) - requested = set(_expanded_without_all(widget_name, remove_groups)) - current.difference_update(requested) - self.disabled_tools = _ordered_groups(widget_name, current) - return self - - def hide_tool(self, *tool_groups) -> Any: - new_groups = _flatten_groups(tool_groups) - if not new_groups: - return self - current = _expanded_without_all(widget_name, self.hidden_tools) - requested = _expanded_without_all(widget_name, new_groups) - merged = set(current).union(requested) - self.hidden_tools = _ordered_groups(widget_name, merged) - return self - - def show_tool(self, *tool_groups) -> Any: - remove_groups = _flatten_groups(tool_groups) - if not remove_groups: - return self - current = set(_expanded_without_all(widget_name, self.hidden_tools)) - requested = set(_expanded_without_all(widget_name, remove_groups)) - current.difference_update(requested) - self.hidden_tools = _ordered_groups(widget_name, current) - return self - - def apply_control_preset(self, preset: str) -> Any: - self.hidden_tools = resolve_control_preset_hidden_tools(widget_name, preset) - return self - - cls.set_disabled_tools = set_disabled_tools # type: ignore[attr-defined] - cls.set_hidden_tools = set_hidden_tools # type: ignore[attr-defined] - cls.lock_tool = lock_tool # type: ignore[attr-defined] - cls.unlock_tool = unlock_tool # type: ignore[attr-defined] - cls.hide_tool = hide_tool # type: ignore[attr-defined] - cls.show_tool = show_tool # type: ignore[attr-defined] - cls.apply_control_preset = apply_control_preset # type: ignore[attr-defined] diff --git a/widget/tests/test_fft_parity.py b/widget/tests/test_fft_parity.py new file mode 100644 index 00000000..4e38b85f --- /dev/null +++ b/widget/tests/test_fft_parity.py @@ -0,0 +1,200 @@ +"""FFT parity: JS fft1d/fft2d/fftshift line-ported to Python, validated against numpy. + +Why ports instead of running the JS directly: pytest can't drive a TypeScript +module without a Node bridge or browser harness, both of which add fragility +and slow CI. Instead we mirror js/fft.ts:14-82 line-for-line in Python below +and assert against numpy.fft. If the JS algorithm has a bug, the line-port +inherits it and this test fails — surfacing the bug at unit-test speed. + +When js/fft.ts changes, update the ports here in the same commit. The +side-by-side structure makes drift visually obvious during review. +""" +import numpy as np + + +def _next_pow2(n: int) -> int: + p = 1 + while p < n: + p <<= 1 + return p + + +def _js_fft1d(real: np.ndarray, imag: np.ndarray, inverse: bool = False) -> None: + """Line-port of js/fft.ts fft1d. In-place. Iterative radix-2 Cooley-Tukey.""" + n = real.size + if n <= 1: + return + # Bit-reversal permutation. + j = 0 + for i in range(n - 1): + if i < j: + real[i], real[j] = real[j], real[i] + imag[i], imag[j] = imag[j], imag[i] + k = n >> 1 + while k <= j: + j -= k + k >>= 1 + j += k + sign = 1 if inverse else -1 + length = 2 + while length <= n: + half = length >> 1 + angle = (sign * 2 * np.pi) / length + w_real = np.cos(angle) + w_imag = np.sin(angle) + for i in range(0, n, length): + cur_real = 1.0 + cur_imag = 0.0 + for k in range(half): + even = i + k + odd = i + k + half + t_real = cur_real * real[odd] - cur_imag * imag[odd] + t_imag = cur_real * imag[odd] + cur_imag * real[odd] + real[odd] = real[even] - t_real + imag[odd] = imag[even] - t_imag + real[even] += t_real + imag[even] += t_imag + new_real = cur_real * w_real - cur_imag * w_imag + cur_imag = cur_real * w_imag + cur_imag * w_real + cur_real = new_real + length <<= 1 + if inverse: + real /= n + imag /= n + + +def _js_fft2d(real: np.ndarray, imag: np.ndarray, width: int, height: int, inverse: bool = False) -> None: + """Line-port of js/fft.ts fft2d. In-place on (height*width) flattened arrays.""" + padded_w = _next_pow2(width) + padded_h = _next_pow2(height) + needs_padding = padded_w != width or padded_h != height + if needs_padding: + work_real = np.zeros(padded_w * padded_h, dtype=np.float64) + work_imag = np.zeros(padded_w * padded_h, dtype=np.float64) + for y in range(height): + for x in range(width): + work_real[y * padded_w + x] = real[y * width + x] + work_imag[y * padded_w + x] = imag[y * width + x] + else: + work_real = real + work_imag = imag + row_real = np.empty(padded_w, dtype=np.float64) + row_imag = np.empty(padded_w, dtype=np.float64) + for y in range(padded_h): + offset = y * padded_w + row_real[:] = work_real[offset:offset + padded_w] + row_imag[:] = work_imag[offset:offset + padded_w] + _js_fft1d(row_real, row_imag, inverse) + work_real[offset:offset + padded_w] = row_real + work_imag[offset:offset + padded_w] = row_imag + col_real = np.empty(padded_h, dtype=np.float64) + col_imag = np.empty(padded_h, dtype=np.float64) + for x in range(padded_w): + for y in range(padded_h): + col_real[y] = work_real[y * padded_w + x] + col_imag[y] = work_imag[y * padded_w + x] + _js_fft1d(col_real, col_imag, inverse) + for y in range(padded_h): + work_real[y * padded_w + x] = col_real[y] + work_imag[y * padded_w + x] = col_imag[y] + if needs_padding: + for y in range(height): + for x in range(width): + real[y * width + x] = work_real[y * padded_w + x] + imag[y * width + x] = work_imag[y * padded_w + x] + + +def _js_fftshift(data: np.ndarray, width: int, height: int) -> None: + """Line-port of js/fft.ts fftshift. In-place.""" + half_w = width >> 1 + half_h = height >> 1 + temp = np.empty(width * height, dtype=data.dtype) + for y in range(height): + for x in range(width): + temp[((y + half_h) % height) * width + ((x + half_w) % width)] = data[y * width + x] + data[:] = temp + + +# --------------------------------------------------------------------------- + +def test_fft1d_matches_numpy_pow2(): + """1D FFT on power-of-2 input matches numpy.fft.fft.""" + rng = np.random.default_rng(0) + n = 64 + x = rng.standard_normal(n) + real = x.astype(np.float64).copy() + imag = np.zeros(n, dtype=np.float64) + _js_fft1d(real, imag, inverse=False) + js = real + 1j * imag + expected = np.fft.fft(x) + np.testing.assert_allclose(js, expected, atol=1e-9) + + +def test_fft1d_inverse_roundtrip(): + """fft1d(fft1d(x), inverse=True) ≈ x.""" + rng = np.random.default_rng(1) + n = 128 + x = rng.standard_normal(n) + real = x.astype(np.float64).copy() + imag = np.zeros(n, dtype=np.float64) + _js_fft1d(real, imag, inverse=False) + _js_fft1d(real, imag, inverse=True) + np.testing.assert_allclose(real, x, atol=1e-9) + np.testing.assert_allclose(imag, np.zeros(n), atol=1e-9) + + +def test_fft2d_matches_numpy_pow2(): + """2D FFT on power-of-2 dims matches numpy.fft.fft2.""" + rng = np.random.default_rng(2) + h, w = 32, 64 + img = rng.standard_normal((h, w)) + real = img.astype(np.float64).flatten() + imag = np.zeros(h * w, dtype=np.float64) + _js_fft2d(real, imag, w, h, inverse=False) + js = (real + 1j * imag).reshape(h, w) + expected = np.fft.fft2(img) + np.testing.assert_allclose(js, expected, atol=1e-9) + + +def test_fft2d_non_pow2_zero_pads(): + """Non-power-of-2 input gets zero-padded; FFT of padded matches numpy of padded.""" + rng = np.random.default_rng(3) + h, w = 30, 50 + img = rng.standard_normal((h, w)) + real = img.astype(np.float64).flatten() + imag = np.zeros(h * w, dtype=np.float64) + _js_fft2d(real, imag, w, h, inverse=False) + # JS contract: only the (h, w) region of the result is written back to the input arrays. + js = (real + 1j * imag).reshape(h, w) + pw, ph = _next_pow2(w), _next_pow2(h) + padded = np.zeros((ph, pw)) + padded[:h, :w] = img + expected = np.fft.fft2(padded)[:h, :w] + np.testing.assert_allclose(js, expected, atol=1e-9) + + +def test_fftshift_matches_numpy(): + """fftshift matches numpy.fft.fftshift on 2D data.""" + rng = np.random.default_rng(4) + h, w = 16, 16 + img = rng.standard_normal((h, w)) + flat = img.flatten().copy() + _js_fftshift(flat, w, h) + js_shifted = flat.reshape(h, w) + expected = np.fft.fftshift(img) + np.testing.assert_array_equal(js_shifted, expected) + + +def test_fft2d_then_fftshift_matches_numpy(): + """Combined FFT + fftshift matches numpy reference.""" + rng = np.random.default_rng(5) + h, w = 32, 32 + img = rng.standard_normal((h, w)) + real = img.astype(np.float64).flatten() + imag = np.zeros(h * w, dtype=np.float64) + _js_fft2d(real, imag, w, h, inverse=False) + _js_fftshift(real, w, h) + _js_fftshift(imag, w, h) + js = (real + 1j * imag).reshape(h, w) + expected = np.fft.fftshift(np.fft.fft2(img)) + np.testing.assert_allclose(js, expected, atol=1e-9) diff --git a/widget/tests/test_state_dict.py b/widget/tests/test_state_dict.py new file mode 100644 index 00000000..9247c979 --- /dev/null +++ b/widget/tests/test_state_dict.py @@ -0,0 +1,168 @@ +"""state_dict roundtrip tests for Show2D and Show4DSTEM. + +For each widget: +1. Construct with default data. +2. Mutate every trait in state_dict() to a non-default value. +3. Get state_dict. +4. Construct a fresh widget and load_state_dict. +5. Assert every trait on the restored widget equals what we set. + +Catches silent regressions when traits are added, renamed, or dropped without +updating the state_dict roundtrip path. +""" +import json +import pathlib + +import numpy as np +import pytest + +from quantem.widget import Show2D, Show4DSTEM + + +def _flip_value(default): + """Return a value distinct from `default` for the same type.""" + if isinstance(default, bool): + return not default + if isinstance(default, int): + return int(default) + 7 + if isinstance(default, float): + return float(default) + 0.123 + if isinstance(default, str): + return default + "_x" if default else "x" + if isinstance(default, list): + return [_flip_value(default[0])] if default else [0] + return default + + +def _mutate_state(state: dict) -> dict: + """Build a new state dict with every key changed to a non-default value.""" + out = {} + for k, v in state.items(): + # Skip values our flipper can't safely tweak (None defaults, nested dicts/lists-of-dicts, bytes). + if v is None or isinstance(v, (dict, bytes)): + out[k] = v + continue + # Lists hold structured items (dicts, tuples) for ROI / profile / labels; + # mutating them generically is fragile. The roundtrip-defaults test already + # covers list trait persistence — here we only mutate scalars. + if isinstance(v, list): + out[k] = v + continue + out[k] = _flip_value(v) + return out + + +# --------------------------------------------------------------------------- +# Show4DSTEM +# --------------------------------------------------------------------------- + +@pytest.fixture +def show4dstem_widget(): + data = np.random.default_rng(0).poisson(5, (8, 8, 16, 16)).astype(np.uint16) + data[:, :, 6:10, 6:10] += 500 # synthetic BF disk + return Show4DSTEM(data, verbose=False) + + +def test_show4dstem_state_dict_keys(show4dstem_widget): + """state_dict returns a non-empty dict of public traits.""" + s = show4dstem_widget.state_dict() + assert isinstance(s, dict) + assert len(s) > 10 + # Required keys for the widget's user-facing display state + for required in ("title", "dp_colormap", "vi_colormap", "roi_mode", "vi_roi_reduce"): + assert required in s, f"state_dict missing key {required!r}" + + +def test_show4dstem_state_dict_roundtrip_defaults(show4dstem_widget): + """save → load on default widget preserves state.""" + original = show4dstem_widget.state_dict() + data = np.random.default_rng(0).poisson(5, (8, 8, 16, 16)).astype(np.uint16) + data[:, :, 6:10, 6:10] += 500 + fresh = Show4DSTEM(data, state=original, verbose=False) + restored = fresh.state_dict() + for k in original: + assert restored[k] == original[k], f"{k}: {original[k]!r} -> {restored[k]!r}" + + +def test_show4dstem_state_dict_roundtrip_mutated(show4dstem_widget): + """Mutating every trait then roundtripping preserves the mutations.""" + # Position / frame indices are clamped to valid range by trait validators + # against the data dimensions; mutating them generically is meaningless here. + skip = {"pos_row", "pos_col", "frame_idx", "path_index", "path_length", + "vi_roi_center_row", "vi_roi_center_col"} + mutated = _mutate_state(show4dstem_widget.state_dict()) + show4dstem_widget.load_state_dict(mutated) + out = show4dstem_widget.state_dict() + for k, v in mutated.items(): + if k in skip: + continue + if isinstance(v, float): + assert abs(out[k] - v) < 1e-3, f"{k}: expected {v}, got {out[k]}" + else: + assert out[k] == v, f"{k}: expected {v!r}, got {out[k]!r}" + + +def test_show4dstem_save_and_load(tmp_path, show4dstem_widget): + """save() writes a versioned envelope JSON, state= kwarg loads it.""" + show4dstem_widget.dp_colormap = "viridis" + show4dstem_widget.vi_colormap = "magma" + show4dstem_widget.show_fft = True + path = tmp_path / "show4dstem_state.json" + show4dstem_widget.save(str(path)) + + payload = json.loads(path.read_text()) + assert payload["widget_name"] == "Show4DSTEM" + assert "metadata_version" in payload + assert "state" in payload + + data = np.random.default_rng(0).poisson(5, (8, 8, 16, 16)).astype(np.uint16) + data[:, :, 6:10, 6:10] += 500 + fresh = Show4DSTEM(data, state=str(path), verbose=False) + assert fresh.dp_colormap == "viridis" + assert fresh.vi_colormap == "magma" + assert fresh.show_fft is True + + +# --------------------------------------------------------------------------- +# Show2D +# --------------------------------------------------------------------------- + +@pytest.fixture +def show2d_widget(): + return Show2D(np.random.default_rng(0).standard_normal((32, 32)).astype(np.float32), verbose=False) + + +def test_show2d_state_dict_keys(show2d_widget): + s = show2d_widget.state_dict() + assert isinstance(s, dict) + assert len(s) > 5 + for required in ("cmap", "log_scale"): + assert required in s, f"state_dict missing key {required!r}" + + +def test_show2d_state_dict_roundtrip_defaults(show2d_widget): + original = show2d_widget.state_dict() + fresh = Show2D(np.random.default_rng(0).standard_normal((32, 32)).astype(np.float32), + state=original, verbose=False) + restored = fresh.state_dict() + for k in original: + if isinstance(original[k], float): + assert abs(restored[k] - original[k]) < 1e-3, f"{k}: {original[k]} -> {restored[k]}" + else: + assert restored[k] == original[k], f"{k}: {original[k]!r} -> {restored[k]!r}" + + +def test_show2d_save_and_load(tmp_path, show2d_widget): + show2d_widget.cmap = "viridis" + show2d_widget.log_scale = True + path = tmp_path / "show2d_state.json" + show2d_widget.save(str(path)) + + payload = json.loads(path.read_text()) + assert payload["widget_name"] == "Show2D" + assert "state" in payload + + fresh = Show2D(np.random.default_rng(0).standard_normal((32, 32)).astype(np.float32), + state=str(path), verbose=False) + assert fresh.cmap == "viridis" + assert fresh.log_scale is True diff --git a/widget/vite.config.js b/widget/vite.config.js deleted file mode 100644 index 291b84aa..00000000 --- a/widget/vite.config.js +++ /dev/null @@ -1,26 +0,0 @@ -import { defineConfig } from "vite"; -import anywidget from "@anywidget/vite"; -import react from "@vitejs/plugin-react"; - -export default defineConfig({ - plugins: [anywidget(), 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widget/docs/ widget/notebooks/ widget/scripts/ +!widget/scripts/build.mjs widget/tests/integration/ widget/tests/snapshots/ diff --git a/widget/js/show2d/index.tsx b/widget/js/show2d/index.tsx index 17120308..1693f177 100644 --- a/widget/js/show2d/index.tsx +++ b/widget/js/show2d/index.tsx @@ -585,6 +585,24 @@ function Show2D() { const [fftColormap, setFftColormap] = React.useState("inferno"); const [fftScaleMode, setFftScaleMode] = React.useState<"linear" | "log" | "power">("linear"); const [fftAuto, setFftAuto] = React.useState(true); + const [fftSmooth, setFftSmooth] = React.useState(true); + const [fftLinkedZoom, setFftLinkedZoom] = React.useState(false); + const [fftLinkPan, setFftLinkPan] = React.useState(false); + const [fftLinkedContrast, setFftLinkedContrast] = React.useState(true); + // Per-image FFT contrast (used when fftLinkedContrast=false) + const [fftContrastStates, setFftContrastStates] = React.useState>(new Map()); + const fftContrastFor = React.useCallback((idx: number) => { + if (fftLinkedContrast) return { vminPct: fftVminPct, vmaxPct: fftVmaxPct }; + return fftContrastStates.get(idx) || { vminPct: 0, vmaxPct: 100 }; + }, [fftLinkedContrast, fftVminPct, fftVmaxPct, fftContrastStates]); + const setFftContrastFor = React.useCallback((idx: number, val: { vminPct: number; vmaxPct: number }) => { + if (fftLinkedContrast) { + setFftVminPct(val.vminPct); + setFftVmaxPct(val.vmaxPct); + } else { + setFftContrastStates(prev => new Map(prev).set(idx, val)); + } + }, [fftLinkedContrast]); const [fftStats, setFftStats] = React.useState(null); const [fftShowColorbar, setFftShowColorbar] = React.useState(false); @@ -640,16 +658,34 @@ function Show2D() { const [linkedFftZoomState, setLinkedFftZoomState] = React.useState({ zoom: DEFAULT_FFT_ZOOM, panX: 0, panY: 0 }); const [fftPanningIdx, setFftPanningIdx] = React.useState(null); const getGalleryFftState = React.useCallback((idx: number) => { - if (linkedZoom) return linkedFftZoomState; - return galleryFftStates.get(idx) || { zoom: DEFAULT_FFT_ZOOM, panX: 0, panY: 0 }; - }, [linkedZoom, linkedFftZoomState, galleryFftStates]); + const per = galleryFftStates.get(idx) || { zoom: DEFAULT_FFT_ZOOM, panX: 0, panY: 0 }; + return { + zoom: fftLinkedZoom ? linkedFftZoomState.zoom : per.zoom, + panX: fftLinkPan ? linkedFftZoomState.panX : per.panX, + panY: fftLinkPan ? linkedFftZoomState.panY : per.panY, + }; + }, [fftLinkedZoom, fftLinkPan, linkedFftZoomState, galleryFftStates]); const setGalleryFftState = React.useCallback((idx: number, state: ZoomState) => { - if (linkedZoom) { - setLinkedFftZoomState(state); - } else { - setGalleryFftStates(prev => new Map(prev).set(idx, state)); + if (fftLinkedZoom || fftLinkPan) { + setLinkedFftZoomState(prev => ({ + zoom: fftLinkedZoom ? state.zoom : prev.zoom, + panX: fftLinkPan ? state.panX : prev.panX, + panY: fftLinkPan ? state.panY : prev.panY, + })); } - }, [linkedZoom]); + if (!fftLinkedZoom || !fftLinkPan) { + setGalleryFftStates(prev => { + const cur = prev.get(idx) || { zoom: DEFAULT_FFT_ZOOM, panX: 0, panY: 0 }; + const next = new Map(prev); + next.set(idx, { + zoom: fftLinkedZoom ? cur.zoom : state.zoom, + panX: fftLinkPan ? cur.panX : state.panX, + panY: fftLinkPan ? cur.panY : state.panY, + }); + return next; + }); + } + }, [fftLinkedZoom, fftLinkPan]); // Resizable state (gallery starts smaller) const [canvasSize, setCanvasSize] = React.useState(nImages > 1 ? GALLERY_IMAGE_TARGET : SINGLE_IMAGE_TARGET); @@ -875,12 +911,12 @@ function Show2D() { if (!off) return; const ctx = canvas.getContext("2d"); if (!ctx) return; - ctx.imageSmoothingEnabled = fftW < canvasW || fftH < canvasH; + ctx.imageSmoothingEnabled = fftSmooth; ctx.clearRect(0, 0, canvas.width, canvas.height); ctx.drawImage(off, 0, 0, fftW, fftH, 0, 0, canvasW, canvasH); })(); return () => { cancelled = true; }; - }, [effectiveShowFft, showDiffPanel, nImages, dataVersion, width, height, fftWindow, fftColormap, canvasW, canvasH]); + }, [effectiveShowFft, showDiffPanel, nImages, dataVersion, width, height, fftWindow, fftColormap, canvasW, canvasH, fftSmooth]); // Diff panels render — DYNAMIC. One per non-reference image: image[ref] − image[i]. // Computed at canvas resolution from raw float data, re-running on zoom/pan/align change. @@ -2075,7 +2111,7 @@ function Show2D() { const fftH = offscreen.height; // Use bilinear smoothing when FFT is smaller than canvas (avoids blocky upscaling) - ctx.imageSmoothingEnabled = fftW < canvasW || fftH < canvasH; + ctx.imageSmoothingEnabled = fftSmooth || (fftW < canvasW || fftH < canvasH); ctx.clearRect(0, 0, canvasW, canvasH); ctx.save(); @@ -2087,7 +2123,7 @@ function Show2D() { // Stretch cropped FFT to fill the full canvas (no layout change during drag) ctx.drawImage(offscreen, 0, 0, fftW, fftH, 0, 0, canvasW, canvasH); ctx.restore(); - }, [effectiveShowFft, isGallery, fftOffscreenVersion, canvasW, canvasH, fftZoom, fftPanX, fftPanY]); + }, [effectiveShowFft, isGallery, fftOffscreenVersion, canvasW, canvasH, fftZoom, fftPanX, fftPanY, fftSmooth]); // ------------------------------------------------------------------------- // Render FFT overlay (scale bar + colorbar + d-spacing marker) @@ -2317,7 +2353,8 @@ function Show2D() { } else { ({ min: displayMin, max: displayMax } = findDataRange(displayData)); } - const { vmin, vmax } = sliderRange(displayMin, displayMax, fftVminPct, fftVmaxPct); + const fc = fftContrastFor(idx); + const { vmin, vmax } = sliderRange(displayMin, displayMax, fc.vminPct, fc.vmaxPct); const offscreen = renderToOffscreen(displayData, fftW, fftH, lut, vmin, vmax); if (!offscreen) continue; @@ -2335,7 +2372,7 @@ function Show2D() { setFftDataRange(findDataRange(histData)); } setGalleryFftOffscreenVersion(v => v + 1); - }, [effectiveShowFft, isGallery, nImages, width, height, galleryFftMagVersion, fftColormap, fftScaleMode, fftAuto, fftVminPct, fftVmaxPct, selectedIdx]); + }, [effectiveShowFft, isGallery, nImages, width, height, galleryFftMagVersion, fftColormap, fftScaleMode, fftAuto, fftVminPct, fftVmaxPct, selectedIdx, fftLinkedContrast, fftContrastStates]); // Gallery FFT draw effect: cheap drawImage from cached offscreens (zoom/pan changes) React.useLayoutEffect(() => { @@ -2351,7 +2388,7 @@ function Show2D() { if (!ctx) continue; const { zoom, panX, panY } = getGalleryFftState(idx); - ctx.imageSmoothingEnabled = fftW < canvasW || fftH < canvasH; + ctx.imageSmoothingEnabled = fftSmooth; ctx.clearRect(0, 0, canvasW, canvasH); ctx.save(); const cx = canvasW / 2; @@ -2362,7 +2399,7 @@ function Show2D() { ctx.drawImage(offscreen, 0, 0, fftW, fftH, 0, 0, canvasW, canvasH); ctx.restore(); } - }, [effectiveShowFft, isGallery, nImages, canvasW, canvasH, width, height, galleryFftOffscreenVersion, galleryFftStates, linkedZoom, linkedFftZoomState]); + }, [effectiveShowFft, isGallery, nImages, canvasW, canvasH, width, height, galleryFftOffscreenVersion, galleryFftStates, fftLinkedZoom, linkedFftZoomState, fftSmooth]); // ------------------------------------------------------------------------- // Mouse Handlers for Zoom/Pan @@ -2526,7 +2563,7 @@ function Show2D() { // Gallery FFT zoom/pan handlers (only selected image's FFT responds) const handleGalleryFftWheel = (e: React.WheelEvent, idx: number) => { - if (isGallery && idx !== selectedIdx && !linkedZoom) return; + if (isGallery && idx !== selectedIdx && !fftLinkedZoom) return; e.preventDefault(); // Prevent page scroll when zooming FFT const zs = getGalleryFftState(idx); const zoomFactor = e.deltaY > 0 ? 0.9 : 1.1; @@ -3636,7 +3673,7 @@ function Show2D() { { fftContainerRefs.current[i] = el; }} sx={{ mt: 0.5, position: "relative", border: `2px solid ${i === selectedIdx ? themeColors.accent : themeColors.border}`, borderRadius: 0, bgcolor: "#000", cursor: "grab" }} - onWheel={(i === selectedIdx || linkedZoom) ? (e) => handleGalleryFftWheel(e, i) : undefined} + onWheel={(i === selectedIdx || fftLinkedZoom) ? (e) => handleGalleryFftWheel(e, i) : undefined} onDoubleClick={() => setGalleryFftState(i, { zoom: DEFAULT_FFT_ZOOM, panX: 0, panY: 0 })} onMouseDown={(e) => handleGalleryFftMouseDown(e, i)} onMouseMove={(e) => handleGalleryFftMouseMove(e, i)} @@ -3747,13 +3784,10 @@ function Show2D() { FFT Scale: - setFftScaleMode(e.target.value as "linear" | "log")} size="small" sx={{ ...themedSelect, minWidth: 50, fontSize: 10 }} MenuProps={themedMenuProps}> Lin Log - Pow - Auto: - { setFftAuto(e.target.checked); }} size="small" sx={switchStyles.small} /> {roiFftActive && fftCropDims && ( <> Win: @@ -3765,11 +3799,69 @@ function Show2D() { {COLORMAP_NAMES.map((name) => ({name.charAt(0).toUpperCase() + name.slice(1)}))} + {/* FFT Row 2: Auto + Smooth + Link Zoom/Pan/Contrast (mirrors main image Row 2) */} + + Auto: + { setFftAuto(e.target.checked); }} size="small" sx={switchStyles.small} /> + Smooth: + { setFftSmooth(e.target.checked); }} size="small" sx={switchStyles.small} /> + {isGallery && ( + <> + Link: + Zoom + { setFftLinkedZoom(!fftLinkedZoom); }} size="small" sx={switchStyles.small} /> + Pan + { setFftLinkPan(!fftLinkPan); }} size="small" sx={switchStyles.small} /> + Contrast + { setFftLinkedContrast(!fftLinkedContrast); }} size="small" sx={switchStyles.small} /> + + )} + {( {fftHistogramData && ( - { setFftVminPct(min); setFftVmaxPct(max); }} width={110} height={58} theme={themeInfo.theme === "dark" ? "dark" : "light"} dataMin={fftDataRange.min} dataMax={fftDataRange.max} /> + !fftLinkedContrast && isGallery ? ( + + {Array.from({ length: nImages }).map((_, i) => { + const fc = fftContrastFor(i); + const mag = fftMagCacheGalleryRef.current[i]; + let perData: Float32Array | null = null; + if (mag) { + if (fftScaleMode === "log") perData = applyLogScale(mag); + else if (fftScaleMode === "power") { + perData = new Float32Array(mag.length); + for (let j = 0; j < mag.length; j++) perData[j] = Math.sqrt(mag[j]); + } else perData = mag; + } + const dr = perData ? findDataRange(perData) : fftDataRange; + return ( + { setFftContrastFor(i, { vminPct: min, vmaxPct: max }); }} + width={110} height={58} + theme={themeInfo.theme === "dark" ? "dark" : "light"} + dataMin={dr.min} dataMax={dr.max} + /> + ); + })} + + ) : (() => { + const fc = fftContrastFor(selectedIdx); + return ( + { setFftContrastFor(selectedIdx, { vminPct: min, vmaxPct: max }); }} + width={110} height={58} + theme={themeInfo.theme === "dark" ? "dark" : "light"} + dataMin={fftDataRange.min} dataMax={fftDataRange.max} + /> + ); + })() )} )} @@ -3798,7 +3890,7 @@ function Show2D() { {/* Controls: two rows left + histogram right, ROI below */} {showControls && ( - + {/* Top: control rows + histogram side by side */} @@ -3856,10 +3948,10 @@ function Show2D() { {/* Right: histograms. Unlinked + gallery → grid matching gallery layout (same effectiveNcols × rows). Linked or single image → one histogram. */} - {(imageHistogramData || imageHistogramBins) && ( + {(imageHistogramData || imageHistogramBins || (isGallery && !linkedContrast && rawDataRef.current)) && ( {(!linkedContrast && isGallery && rawDataRef.current) ? ( - + {Array.from({ length: nImages }).map((_, i) => { const cs = contrastStates.get(i) || { vminPct: 0, vmaxPct: 100 }; const raw = rawDataRef.current?.[i] || null; @@ -4060,10 +4152,9 @@ function Show2D() { {/* Row 1: Scale + Color + Colorbar */} Scale: - setFftScaleMode(e.target.value as "linear" | "log")} size="small" sx={{ ...themedSelect, minWidth: 50, fontSize: 10 }} MenuProps={themedMenuProps}> Lin Log - Pow Color: setFftScaleMode(e.target.value as "linear" | "log")} size="small" sx={{ ...themedSelect, minWidth: 50, fontSize: 10 }} MenuProps={themedMenuProps}> + @@ -4152,7 +4222,7 @@ function Show2D() { {/* Row 1: Scale + Color + Colorbar */} Scale: - setFftScaleMode(e.target.value as "linear" | "log")} size="small" sx={{ ...themedSelect, minWidth: 50, fontSize: 10 }} MenuProps={themedMenuProps}> Lin Log diff --git a/widget/src/quantem/widget/show2d.py b/widget/src/quantem/widget/show2d.py index f2cbed6a..edcd01db 100644 --- a/widget/src/quantem/widget/show2d.py +++ b/widget/src/quantem/widget/show2d.py @@ -303,8 +303,8 @@ def __init__( zoom: float = 1.0, zoom_row: float | None = None, zoom_col: float | None = None, - link_zoom: bool = False, - link_pan: bool = False, + link_zoom: bool | None = None, + link_pan: bool | None = None, link_contrast: bool = True, diff_mode: bool = False, view_box: tuple | list | None = None, @@ -362,6 +362,17 @@ def _init_sync(self, *, data, labels, title, cmap, sampling, units, if units is None and hasattr(data, "units"): units = list(data.units[-2:]) data = data.array + # Same auto-extract for list/tuple of Dataset2d (gallery from per-file load). + elif isinstance(data, (list, tuple)) and len(data) > 0 and ( + isinstance(data[0], (Dataset2d, Dataset3d)) or + (hasattr(data[0], "array") and hasattr(data[0], "sampling")) + ): + first = data[0] + if sampling is None: + sampling = tuple(float(s) for s in first.sampling[-2:]) + if units is None and hasattr(first, "units"): + units = list(first.units[-2:]) + data = [d.array for d in data] # Convert NumPy / PyTorch / list inputs to a NumPy array. if isinstance(data, list): @@ -434,8 +445,10 @@ def _init_sync(self, *, data, labels, title, cmap, sampling, units, self.initial_zoom = zoom self.zoom_row = zoom_row self.zoom_col = zoom_col - self.link_zoom = link_zoom - self.link_pan = link_pan + # Auto-link zoom + pan in gallery (n_images >= 2) so dragging one panel + # follows the other — typical compare/diff workflow. Single image: no-op. + self.link_zoom = (self.n_images >= 2) if link_zoom is None else link_zoom + self.link_pan = (self.n_images >= 2) if link_pan is None else link_pan self.link_contrast = link_contrast self.diff_mode = diff_mode if self.n_images >= 2 else False if show_fft and self.height * self.width > 2048 * 2048: From 88bbaecb552fbdc7babdf4170a222acfaf67d8ba Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 4 May 2026 17:18:03 -0700 Subject: [PATCH 042/140] update uv lock with all deps listed for now --- uv.lock | 16 ++++++++++++++-- 1 file changed, 14 insertions(+), 2 deletions(-) diff --git a/uv.lock b/uv.lock index 43a03fd0..58122fe4 100644 --- a/uv.lock +++ b/uv.lock @@ -1197,7 +1197,7 @@ name = "importlib-metadata" version = "9.0.0" source = { registry = "https://pypi.org/simple" } dependencies = [ - { name = "zipp" }, + { name = "zipp", marker = "python_full_version < '3.12'" }, ] sdist = { url = "https://files.pythonhosted.org/packages/a9/01/15bb152d77b21318514a96f43af312635eb2500c96b55398d020c93d86ea/importlib_metadata-9.0.0.tar.gz", hash = "sha256:a4f57ab599e6a2e3016d7595cfd72eb4661a5106e787a95bcc90c7105b831efc", size = 56405, upload-time = "2026-03-20T06:42:56.999Z" } wheels = [ @@ -2897,10 +2897,22 @@ version = "0.0.1" source = { editable = "widget" } dependencies = [ { name = "anywidget" }, + { name = "matplotlib" }, + { name = "numpy" }, + { name = "pillow" }, + { name = "torch" }, + { name = "traitlets" }, ] [package.metadata] -requires-dist = [{ name = "anywidget", specifier = ">=0.9.0" }] +requires-dist = [ + { name = "anywidget", specifier = ">=0.9.0" }, + { name = "matplotlib", specifier = ">=3.7.0" }, + { name = "numpy", specifier = ">=2.0.0" }, + { name = "pillow", specifier = ">=10.0.0" }, + { name = "torch", specifier = ">=2.0.0" }, + { name = "traitlets", specifier = ">=5.0.0" }, +] [[package]] name = "referencing" From 8ecd3c7942b0986e12af1dc21669189847be720a Mon Sep 17 00:00:00 2001 From: arthurmccray Date: Wed, 6 May 2026 17:25:05 -0700 Subject: [PATCH 043/140] converting ptycho models to work with new PPLR --- src/quantem/core/ml/optimizer_mixin.py | 2 +- .../diffractive_imaging/dataset_models.py | 6 ++--- .../diffractive_imaging/object_models.py | 25 ++++++++----------- .../diffractive_imaging/probe_models.py | 13 ++++------ 4 files changed, 20 insertions(+), 26 deletions(-) diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index 9655eb76..55d013c9 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -648,7 +648,7 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: f"All parameter groups must use the same optimizer type, " f"got {type(opt_specs[0]).__name__} and {type(spec).__name__}" ) - self._optimizer = optimizer_cls(params) + self._optimizer = optimizer_cls(params) # type:ignore else: # Single-optimizer case: splat global hyperparameters optimizer_cls = self._optimizer_class_for(self._optimizer_params) diff --git a/src/quantem/diffractive_imaging/dataset_models.py b/src/quantem/diffractive_imaging/dataset_models.py index ef55c92e..585d5e4b 100644 --- a/src/quantem/diffractive_imaging/dataset_models.py +++ b/src/quantem/diffractive_imaging/dataset_models.py @@ -32,7 +32,7 @@ class PtychographyDatasetBase(AutoSerialize, OptimizerMixin, torch.nn.Module): _token = object() _patch_indices: torch.Tensor - # TODO update optimizers and such to allow for different lrs for different parameters + # TODO make this a PPLR so different lrs can be used for different parameters DEFAULT_LRS = { "descan": 1e-3, "scan_positions": 1e-3, @@ -95,7 +95,7 @@ def __init__( self._constraints = {} self._probe_energy = None - def get_optimization_parameters(self): + def get_optimization_parameters(self) -> list[dict[str, Any]]: """Get the combined descan and scan position parameters for optimization.""" params = [] if self.learn_descan: @@ -106,7 +106,7 @@ def get_optimization_parameters(self): raise RuntimeError( "No parameters to optimize for dataset: learn_descan and learn_scan_positions are both False" ) - return params + return [{"params": params}] def to(self, *args, **kwargs): """Move all relevant tensors to a different device.""" diff --git a/src/quantem/diffractive_imaging/object_models.py b/src/quantem/diffractive_imaging/object_models.py index 1c6fdab9..0860bf55 100644 --- a/src/quantem/diffractive_imaging/object_models.py +++ b/src/quantem/diffractive_imaging/object_models.py @@ -1,7 +1,7 @@ import math from abc import abstractmethod from copy import deepcopy -from typing import Callable, Literal, Self, Sequence, cast +from typing import Any, Callable, Literal, Self, Sequence, cast from warnings import warn import matplotlib.pyplot as plt @@ -194,7 +194,7 @@ def obj(self): @property @abstractmethod - def params(self): + def params(self) -> list[nn.Parameter]: raise NotImplementedError() @abstractmethod @@ -232,16 +232,13 @@ def to(self, *args, **kwargs): def name(self) -> str: raise NotImplementedError() - def get_optimization_parameters(self): + def get_optimization_parameters(self) -> list[dict[str, Any]]: """Get the parameters that should be optimized for this model.""" - try: - params = self.params - if params is None: - return [] - return params - except NotImplementedError: - # This happens when params is not implemented yet in abstract base + params = self.params + if params is None: return [] + else: + return [{"params": params}] # compatible with PPLR def _propagate_array( self, array: "torch.Tensor", propagator_array: "torch.Tensor" @@ -633,9 +630,9 @@ def num_slices(self) -> int: return self._obj.shape[0] @property - def params(self): + def params(self) -> list[nn.Parameter]: """optimization parameters""" - return self._obj + return [self._obj] @property def initial_obj(self): @@ -1025,9 +1022,9 @@ def to(self, *args, **kwargs): return self @property - def params(self): + def params(self) -> list[nn.Parameter]: """optimization parameters""" - return self.model.parameters() + return list(self.model.parameters()) def reset(self): """Reset the object model to its initial or pre-trained state""" diff --git a/src/quantem/diffractive_imaging/probe_models.py b/src/quantem/diffractive_imaging/probe_models.py index f47ea1f7..b72f1426 100644 --- a/src/quantem/diffractive_imaging/probe_models.py +++ b/src/quantem/diffractive_imaging/probe_models.py @@ -94,16 +94,13 @@ def __init__( if roi_shape is not None: self.roi_shape = roi_shape - def get_optimization_parameters(self): + def get_optimization_parameters(self) -> list[dict[str, Any]]: """Get the parameters that should be optimized for this model.""" - try: - params = self.params - if params is None: - return [] - return params - except NotImplementedError: - # This happens when params is not implemented yet in abstract base + params = self.params + if params is None: return [] + else: + return [{"params": params}] # compatible with PPLR @property def learn_probe_tilt(self) -> bool: From 0bd5ba33f1713821374e992e4afcaea35a7c915d Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Wed, 6 May 2026 18:41:44 -0700 Subject: [PATCH 044/140] add hot pixel filtering in read 4dstem, default false --- src/quantem/core/io/file_readers.py | 34 ++++++++++++++++++++++++++++- tests/utils/test_filter.py | 24 ++++++++++++++++++++ 2 files changed, 57 insertions(+), 1 deletion(-) create mode 100644 tests/utils/test_filter.py diff --git a/src/quantem/core/io/file_readers.py b/src/quantem/core/io/file_readers.py index 98e9e8fa..9feac57a 100644 --- a/src/quantem/core/io/file_readers.py +++ b/src/quantem/core/io/file_readers.py @@ -15,6 +15,7 @@ def read_4dstem( file_path: str | PathLike, file_type: str | None = None, dataset_index: int | None = None, + hot_pixel_filter: bool = False, **kwargs, ) -> Dataset4dstem: """ @@ -30,6 +31,11 @@ def read_4dstem( dataset_index: int, optional Index of the dataset to load if file contains multiple datasets. If None, automatically selects the first 4D dataset found. + hot_pixel_filter: bool, optional + If True, detect and replace hot detector pixels immediately after + loading using `quantem.core.utils.filter.filter_hot_pixels` with its + default parameters. For custom thresholds, call `filter_hot_pixels` + directly on the array. **kwargs: dict Additional keyword arguments to pass to the file reader. @@ -49,6 +55,26 @@ def read_4dstem( Returns -------- Dataset4dstem + + Examples + -------- + Load an Arina 4D-STEM master file with the default hot pixel filter: + + >>> from quantem.core.io import read_4dstem + >>> ds = read_4dstem( + ... '/path/to/gold_013_master.h5', + ... file_type='arina', + ... ) + >>> ds.array.shape + (256, 256, 192, 192) + + Skip the filter to inspect the raw detector output: + + >>> ds_raw = read_4dstem( + ... '/path/to/gold_013_master.h5', + ... file_type='arina', + ... hot_pixel_filter=False, + ... ) """ if file_type is None: file_type = Path(file_path).suffix.lower().lstrip(".") @@ -104,8 +130,14 @@ def read_4dstem( else ["pixels" if ax["units"] == "1" else ax["units"] for ax in imported_axes] ) + array = imported_data["data"] + if hot_pixel_filter: + from quantem.core.utils.filter import filter_hot_pixels + + array = filter_hot_pixels(array) + dataset = Dataset4dstem.from_array( - array=imported_data["data"], + array=array, sampling=sampling, origin=origin, units=units, diff --git a/tests/utils/test_filter.py b/tests/utils/test_filter.py new file mode 100644 index 00000000..dc213bc8 --- /dev/null +++ b/tests/utils/test_filter.py @@ -0,0 +1,24 @@ +"""Tests for `filter_hot_pixels`. + +A microscopist running 4D-STEM sees most detector pixels read out at low +counts (~1-100), but a few are stuck near saturation (~60000) regardless of +incident intensity. They must be removed before virtual imaging or dp_max +analysis. +""" + +import torch + +from quantem.core.utils.filter import filter_hot_pixels + + +def test_filter_hot_pixels_replaces_stuck_detector_pixels_with_local_median(): + """Stuck pixels should drop from 60000 back into the local bulk regime (<1000).""" + ds = torch.randint(1, 101, size=(64, 64, 32, 32), dtype=torch.int32) + # Assume these 3 places have hot pixels that we later want to remove + hot_coords = [(5, 7), (18, 24), (29, 3)] + for r, c in hot_coords: + ds[:, :, r, c] = 60000 + filtered = filter_hot_pixels(ds.numpy()) + dp_max = filtered.max(axis=(0, 1)) + # no pixels should have value 101 + assert dp_max.max() < 101, f"hot pixels still present, dp_max max={dp_max.max()}" From 31a0baef7098c56def59618960bc59092f078e65 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Wed, 6 May 2026 18:59:11 -0700 Subject: [PATCH 045/140] update docstring, hot pixel being false by default --- src/quantem/core/io/file_readers.py | 8 ++++---- tests/utils/test_filter.py | 14 +++++--------- 2 files changed, 9 insertions(+), 13 deletions(-) diff --git a/src/quantem/core/io/file_readers.py b/src/quantem/core/io/file_readers.py index 9feac57a..4fe72645 100644 --- a/src/quantem/core/io/file_readers.py +++ b/src/quantem/core/io/file_readers.py @@ -58,7 +58,7 @@ def read_4dstem( Examples -------- - Load an Arina 4D-STEM master file with the default hot pixel filter: + Load a raw Arina 4D-STEM master file: >>> from quantem.core.io import read_4dstem >>> ds = read_4dstem( @@ -68,12 +68,12 @@ def read_4dstem( >>> ds.array.shape (256, 256, 192, 192) - Skip the filter to inspect the raw detector output: + Enable the hot pixel filter to repair stuck detector pixels on load: - >>> ds_raw = read_4dstem( + >>> ds = read_4dstem( ... '/path/to/gold_013_master.h5', ... file_type='arina', - ... hot_pixel_filter=False, + ... hot_pixel_filter=True, ... ) """ if file_type is None: diff --git a/tests/utils/test_filter.py b/tests/utils/test_filter.py index dc213bc8..1c43cd0c 100644 --- a/tests/utils/test_filter.py +++ b/tests/utils/test_filter.py @@ -1,18 +1,14 @@ -"""Tests for `filter_hot_pixels`. - -A microscopist running 4D-STEM sees most detector pixels read out at low -counts (~1-100), but a few are stuck near saturation (~60000) regardless of -incident intensity. They must be removed before virtual imaging or dp_max -analysis. -""" - import torch from quantem.core.utils.filter import filter_hot_pixels def test_filter_hot_pixels_replaces_stuck_detector_pixels_with_local_median(): - """Stuck pixels should drop from 60000 back into the local bulk regime (<1000).""" + """A microscopist running 4D-STEM sees most detector pixels read out at low + counts (~1-100), but a few are stuck near saturation (~60000) regardless + of incident intensity. After `filter_hot_pixels`, those stuck pixels + should drop back into the local bulk regime (<=100). + """ ds = torch.randint(1, 101, size=(64, 64, 32, 32), dtype=torch.int32) # Assume these 3 places have hot pixels that we later want to remove hot_coords = [(5, 7), (18, 24), (29, 3)] From a73dcc41fb84bc51724b3cd32f7ee257cc3a7891 Mon Sep 17 00:00:00 2001 From: henryhng Date: Thu, 7 May 2026 08:20:16 +0000 Subject: [PATCH 046/140] fix set_image --- widget/src/quantem/widget/show4dstem.py | 51 ++++++++++++++++--------- 1 file changed, 34 insertions(+), 17 deletions(-) diff --git a/widget/src/quantem/widget/show4dstem.py b/widget/src/quantem/widget/show4dstem.py index 8cd0cb58..01d39615 100644 --- a/widget/src/quantem/widget/show4dstem.py +++ b/widget/src/quantem/widget/show4dstem.py @@ -586,34 +586,51 @@ def set_image(self, data, scan_shape=None): """Replace the 4D-STEM data. Preserves all display and ROI settings.""" if hasattr(data, "sampling") and hasattr(data, "array"): data = data.array - data_np = to_numpy(data) - saturated_value = 65535.0 if data_np.dtype == np.uint16 else 255.0 if data_np.dtype == np.uint8 else None - if saturated_value is not None: - data_np[data_np >= saturated_value] = 0 - if data_np.ndim == 5: - self.n_frames = data_np.shape[0] - self._scan_shape = (data_np.shape[1], data_np.shape[2]) - self._det_shape = (data_np.shape[3], data_np.shape[4]) + if isinstance(data, torch.Tensor): + self._device = data.device + self._data = data if data.device == self._device else data.to(self._device) + shape = tuple(data.shape) + ndim = len(shape) + view_dtype = ( + torch.int16 if data.dtype == torch.uint16 + else torch.int8 if data.dtype == torch.uint8 + else None + ) + if view_dtype is not None: + view = self._data.view(view_dtype).reshape(-1, *shape[-2:]) + rows = view.shape[0] + pos_per_chunk = max(1, _CHUNK_BYTE_BUDGET // max(1, shape[-2] * shape[-1])) + for i in range(0, rows, pos_per_chunk): + view[i:i + pos_per_chunk].masked_fill_(view[i:i + pos_per_chunk] == -1, 0) + else: + data_np = to_numpy(data) + saturated_value = 65535.0 if data_np.dtype == np.uint16 else 255.0 if data_np.dtype == np.uint8 else None + if saturated_value is not None: + data_np[data_np >= saturated_value] = 0 + shape = data_np.shape + ndim = data_np.ndim self._data = torch.from_numpy(data_np).to(self._device) - elif data_np.ndim == 3: + if ndim == 5: + self.n_frames = shape[0] + self._scan_shape = (shape[1], shape[2]) + self._det_shape = (shape[3], shape[4]) + elif ndim == 3: self.n_frames = 1 if scan_shape is not None: self._scan_shape = scan_shape else: - n = data_np.shape[0] + n = shape[0] side = int(n ** 0.5) if side * side != n: raise ValueError(f"Cannot infer square scan_shape from N={n}. Provide scan_shape explicitly.") self._scan_shape = (side, side) - self._det_shape = (data_np.shape[1], data_np.shape[2]) - self._data = torch.from_numpy(data_np).to(self._device) - elif data_np.ndim == 4: + self._det_shape = (shape[1], shape[2]) + elif ndim == 4: self.n_frames = 1 - self._scan_shape = (data_np.shape[0], data_np.shape[1]) - self._det_shape = (data_np.shape[2], data_np.shape[3]) - self._data = torch.from_numpy(data_np).to(self._device) + self._scan_shape = (shape[0], shape[1]) + self._det_shape = (shape[2], shape[3]) else: - raise ValueError(f"Show4DSTEM expects a 3D, 4D, or 5D array. Got {data_np.ndim}D. See documentation for accepted shapes.") + raise ValueError(f"Show4DSTEM expects a 3D, 4D, or 5D array. Got {ndim}D. See documentation for accepted shapes.") self.frame_idx = 0 self.shape_rows = self._scan_shape[0] self.shape_cols = self._scan_shape[1] From f5923843ed8f6adae6748d066654b31b1d51b922 Mon Sep 17 00:00:00 2001 From: henryhng Date: Thu, 7 May 2026 08:37:06 +0000 Subject: [PATCH 047/140] fix ruff lint errors --- widget/src/quantem/widget/show2d.py | 14 +++++----- widget/src/quantem/widget/show4dstem.py | 37 ++++++++++--------------- widget/src/quantem/widget/state.py | 1 - widget/tests/test_state_dict.py | 2 -- 4 files changed, 22 insertions(+), 32 deletions(-) diff --git a/widget/src/quantem/widget/show2d.py b/widget/src/quantem/widget/show2d.py index edcd01db..793608ea 100644 --- a/widget/src/quantem/widget/show2d.py +++ b/widget/src/quantem/widget/show2d.py @@ -5,12 +5,12 @@ Unlike Show3D (interactive), Show2D focuses on static visualization. """ +import base64 +import io import json +import math import os import pathlib -import io -import base64 -import math import warnings from enum import StrEnum from typing import Self @@ -21,11 +21,10 @@ import matplotlib.pyplot as plt import numpy as np import traitlets - -from quantem.core.datastructures import Dataset2d, Dataset3d -from quantem.widget.array_utils import to_numpy, _resize_image +from quantem.widget.array_utils import _resize_image, to_numpy from quantem.widget.state import resolve_widget_version, save_state_file, unwrap_state_payload +from quantem.core.datastructures import Dataset2d, Dataset3d def _reject_unknown_kwargs(cls, kwargs: dict) -> None: @@ -467,7 +466,8 @@ def _init_sync(self, *, data, labels, title, cmap, sampling, units, if isinstance(vmin, (list, tuple)) or isinstance(vmax, (list, tuple)): n = self.n_images def _expand(v): - if v is None: return [None] * n + if v is None: + return [None] * n if isinstance(v, (list, tuple)): if len(v) != n: raise ValueError(f"vmin/vmax list has length {len(v)} but n_images is {n}. Pass a list of length {n} or a scalar to apply uniformly.") diff --git a/widget/src/quantem/widget/show4dstem.py b/widget/src/quantem/widget/show4dstem.py index 8cd0cb58..97efa8a8 100644 --- a/widget/src/quantem/widget/show4dstem.py +++ b/widget/src/quantem/widget/show4dstem.py @@ -11,27 +11,19 @@ widget = Show4DSTEM(dataset) """ -import hashlib import json import math import pathlib import time -from datetime import datetime, timezone -from typing import Any, Self -from uuid import uuid4 +from typing import TYPE_CHECKING, Any, Self + +if TYPE_CHECKING: + from quantem.core.datastructures import Dataset4dstem import anywidget import numpy as np import torch import traitlets - -# Cap transient chunk memory at ~600 MB regardless of detector size. -# A 4096 × 192² × 4 byte float32 cast = 600 MB; a 4096 × 256² × 4 byte cast -# would be 1.0 GB. _chunk_rows() picks an N-rows-per-chunk that keeps the -# transient under this cap. -_CHUNK_BYTE_BUDGET = 600 * 1024 * 1024 - -from quantem.core.config import validate_device from quantem.widget.array_utils import to_numpy from quantem.widget.state import ( build_json_header, @@ -40,11 +32,19 @@ unwrap_state_payload, ) +from quantem.core.config import validate_device + +# Cap transient chunk memory at ~600 MB regardless of detector size. +_CHUNK_BYTE_BUDGET = 600 * 1024 * 1024 + def _format_memory(nbytes: int) -> str: - if nbytes >= 1 << 30: return f"{nbytes / (1 << 30):.1f} GB" - if nbytes >= 1 << 20: return f"{nbytes / (1 << 20):.0f} MB" - if nbytes >= 1 << 10: return f"{nbytes / (1 << 10):.0f} KB" + if nbytes >= 1 << 30: + return f"{nbytes / (1 << 30):.1f} GB" + if nbytes >= 1 << 20: + return f"{nbytes / (1 << 20):.0f} MB" + if nbytes >= 1 << 10: + return f"{nbytes / (1 << 10):.0f} KB" return f"{nbytes} B" @@ -395,7 +395,6 @@ def __init__( # Handle dimensionality — 5D loads eagerly for instant frame switching # Resolve shape from whichever input path we took shape = tuple(self._data_pre.shape) if self._data_pre is not None else data_np.shape - size_elements = int(np.prod(shape)) ndim = len(shape) _tc = time.perf_counter() if ndim == 5: @@ -1842,9 +1841,6 @@ def save_image( prev_row, prev_col = self.pos_row, self.pos_col prev_frame = self.frame_idx meta_path: pathlib.Path | None = None - export_row = int(self.pos_row) - export_col = int(self.pos_col) - export_frame = int(self.frame_idx) try: if frame_idx is not None: @@ -1853,9 +1849,6 @@ def save_image( row, col = self._validate_position(position) self.pos_row = row self.pos_col = col - export_row = int(self.pos_row) - export_col = int(self.pos_col) - export_frame = int(self.frame_idx) if view_key == "diffraction": image, dp_meta = self._render_panel_image( diff --git a/widget/src/quantem/widget/state.py b/widget/src/quantem/widget/state.py index d7710287..83cb6b2f 100644 --- a/widget/src/quantem/widget/state.py +++ b/widget/src/quantem/widget/state.py @@ -3,7 +3,6 @@ import pathlib from typing import Any - JSON_METADATA_VERSION = "1.0" diff --git a/widget/tests/test_state_dict.py b/widget/tests/test_state_dict.py index 9247c979..60614941 100644 --- a/widget/tests/test_state_dict.py +++ b/widget/tests/test_state_dict.py @@ -11,11 +11,9 @@ updating the state_dict roundtrip path. """ import json -import pathlib import numpy as np import pytest - from quantem.widget import Show2D, Show4DSTEM From 5b364c65a03e47ea9eaaf45229bf1867cdf3826b Mon Sep 17 00:00:00 2001 From: henryhng Date: Sat, 9 May 2026 08:21:04 +0000 Subject: [PATCH 048/140] remove set_image() --- widget/src/quantem/widget/show4dstem.py | 74 ------------------------- 1 file changed, 74 deletions(-) diff --git a/widget/src/quantem/widget/show4dstem.py b/widget/src/quantem/widget/show4dstem.py index 01d39615..5ffca3a1 100644 --- a/widget/src/quantem/widget/show4dstem.py +++ b/widget/src/quantem/widget/show4dstem.py @@ -582,80 +582,6 @@ def __init__( shape = "x".join(str(s) for s in self._data.shape) print(f"Show4DSTEM: {shape} {self._device}, {time.perf_counter() - _t0:.2f}s total") - def set_image(self, data, scan_shape=None): - """Replace the 4D-STEM data. Preserves all display and ROI settings.""" - if hasattr(data, "sampling") and hasattr(data, "array"): - data = data.array - if isinstance(data, torch.Tensor): - self._device = data.device - self._data = data if data.device == self._device else data.to(self._device) - shape = tuple(data.shape) - ndim = len(shape) - view_dtype = ( - torch.int16 if data.dtype == torch.uint16 - else torch.int8 if data.dtype == torch.uint8 - else None - ) - if view_dtype is not None: - view = self._data.view(view_dtype).reshape(-1, *shape[-2:]) - rows = view.shape[0] - pos_per_chunk = max(1, _CHUNK_BYTE_BUDGET // max(1, shape[-2] * shape[-1])) - for i in range(0, rows, pos_per_chunk): - view[i:i + pos_per_chunk].masked_fill_(view[i:i + pos_per_chunk] == -1, 0) - else: - data_np = to_numpy(data) - saturated_value = 65535.0 if data_np.dtype == np.uint16 else 255.0 if data_np.dtype == np.uint8 else None - if saturated_value is not None: - data_np[data_np >= saturated_value] = 0 - shape = data_np.shape - ndim = data_np.ndim - self._data = torch.from_numpy(data_np).to(self._device) - if ndim == 5: - self.n_frames = shape[0] - self._scan_shape = (shape[1], shape[2]) - self._det_shape = (shape[3], shape[4]) - elif ndim == 3: - self.n_frames = 1 - if scan_shape is not None: - self._scan_shape = scan_shape - else: - n = shape[0] - side = int(n ** 0.5) - if side * side != n: - raise ValueError(f"Cannot infer square scan_shape from N={n}. Provide scan_shape explicitly.") - self._scan_shape = (side, side) - self._det_shape = (shape[1], shape[2]) - elif ndim == 4: - self.n_frames = 1 - self._scan_shape = (shape[0], shape[1]) - self._det_shape = (shape[2], shape[3]) - else: - raise ValueError(f"Show4DSTEM expects a 3D, 4D, or 5D array. Got {ndim}D. See documentation for accepted shapes.") - self.frame_idx = 0 - self.shape_rows = self._scan_shape[0] - self.shape_cols = self._scan_shape[1] - self.det_rows = self._det_shape[0] - self.det_cols = self._det_shape[1] - first_frame = self._data[0] if self._data.ndim == 5 else self._data - first_frame_sample = first_frame[0] if first_frame.ndim >= 3 else first_frame - if not torch.is_floating_point(first_frame_sample): - first_frame_sample = first_frame_sample.float() - self.dp_global_min = max(float(first_frame_sample.min()), MIN_LOG_VALUE) - self.dp_global_max = float(first_frame_sample.max()) - self._det_row_coords = torch.arange(self.det_rows, device=self._device, dtype=torch.float32)[:, None] - self._det_col_coords = torch.arange(self.det_cols, device=self._device, dtype=torch.float32)[None, :] - self._scan_row_coords = torch.arange(self.shape_rows, device=self._device, dtype=torch.float32)[:, None] - self._scan_col_coords = torch.arange(self.shape_cols, device=self._device, dtype=torch.float32)[None, :] - self._cached_bf_virtual = None - self._cached_abf_virtual = None - self._cached_adf_virtual = None - self._cached_haadf_virtual = None - with self.hold_trait_notifications(): - self.pos_row = min(self.pos_row, self.shape_rows - 1) - self.pos_col = min(self.pos_col, self.shape_cols - 1) - self._compute_virtual_image_from_roi() - self._update_frame() - def __repr__(self) -> str: shape = ( f"({self.n_frames}, {self.shape_rows}, {self.shape_cols}, {self.det_rows}, {self.det_cols})" From c57d1d028c06861296e841b0bd9761f2e3995a87 Mon Sep 17 00:00:00 2001 From: henryhng Date: Sat, 9 May 2026 08:42:02 +0000 Subject: [PATCH 049/140] remove set_image() from Show2D --- widget/src/quantem/widget/show2d.py | 60 ----------------------------- 1 file changed, 60 deletions(-) diff --git a/widget/src/quantem/widget/show2d.py b/widget/src/quantem/widget/show2d.py index edcd01db..9c074c40 100644 --- a/widget/src/quantem/widget/show2d.py +++ b/widget/src/quantem/widget/show2d.py @@ -575,66 +575,6 @@ def _on_first_render(self, change): except (ValueError, KeyError): pass - def set_image(self, data, labels=None): - """Replace the displayed image(s). Preserves all display settings.""" - if hasattr(data, "array") and hasattr(data, "name") and hasattr(data, "sampling"): - data = data.array - if isinstance(data, list): - images = [to_numpy(d) for d in data] - shapes = [img.shape for img in images] - if len(set(shapes)) > 1: - max_h = max(s[0] for s in shapes) - max_w = max(s[1] for s in shapes) - images = [_resize_image(img, max_h, max_w) for img in images] - data = np.stack(images) - else: - data = to_numpy(data) - if data.ndim == 2: - data = data[np.newaxis, ...] - if data.dtype == np.float32: - self._data = np.array(data, dtype=np.float32, copy=True) - else: - self._data = np.asarray(data, dtype=np.float32) - self._data_original = [self._data[i] for i in range(self._data.shape[0])] - self._originals_are_views = True - self.n_images = int(data.shape[0]) - - # Auto-bin for display (reuse existing _display_bin or recompute) - gpu_budget_mb = 2500 - per_image_mb = (data.shape[1] * data.shape[2] * 4 * 3) / (1024 * 1024) - total_mb = self.n_images * per_image_mb - self._display_bin = 1 - if total_mb > gpu_budget_mb: - for bf in [2, 4, 8]: - if total_mb / (bf * bf) <= gpu_budget_mb: - self._display_bin = bf - break - else: - self._display_bin = 8 - - if self._display_bin > 1: - from quantem.widget.array_utils import bin2d - self._display_data = bin2d(self._data, factor=self._display_bin, mode="mean") - self.height = int(self._display_data.shape[1]) - self.width = int(self._display_data.shape[2]) - self._display_bin_factor = self._display_bin - if getattr(self, "_verbose", True): - print(f" Display bin {self._display_bin}×: {data.shape[1]}×{data.shape[2]} → {self.height}×{self.width}") - else: - self._display_data = self._data - self.height = int(data.shape[1]) - self.width = int(data.shape[2]) - self._display_bin_factor = 1 - - self.image_rotations = [0] * self.n_images - if labels is not None: - self.labels = list(labels) - else: - self.labels = [f"Image {i+1}" for i in range(self.n_images)] - self.selected_idx = 0 - self._compute_all_stats() - self._update_all_frames() - def __repr__(self) -> str: if self.n_images > 1: shape = f"{self.n_images}×{self.height}×{self.width}" From c36be765a113ba0b6521682531fbd152ea51a736 Mon Sep 17 00:00:00 2001 From: henryhng Date: Sat, 9 May 2026 08:51:17 +0000 Subject: [PATCH 050/140] invalidate virtual image cache on calibration change, mkdir in save_state_file --- widget/src/quantem/widget/show4dstem.py | 8 ++++++++ widget/src/quantem/widget/state.py | 4 +++- 2 files changed, 11 insertions(+), 1 deletion(-) diff --git a/widget/src/quantem/widget/show4dstem.py b/widget/src/quantem/widget/show4dstem.py index 5ffca3a1..5b25647c 100644 --- a/widget/src/quantem/widget/show4dstem.py +++ b/widget/src/quantem/widget/show4dstem.py @@ -527,6 +527,8 @@ def __init__( ]) # Observe compound roi_center for batched updates from JS self.observe(self._on_roi_center_change, names=["roi_center"]) + # Invalidate precomputed virtual image caches when calibration changes + self.observe(self._on_calibration_change, names=["center_row", "center_col", "bf_radius"]) # Initialize default ROI at BF center — batch to avoid redundant observer callbacks with self.hold_trait_notifications(): @@ -2162,6 +2164,12 @@ def _create_rect_mask(self, cx: float, cy: float, half_width: float, half_height mask = (torch.abs(self._det_col_coords - cx) <= half_width) & (torch.abs(self._det_row_coords - cy) <= half_height) return mask + def _on_calibration_change(self, change=None): + self._cached_bf_virtual = None + self._cached_abf_virtual = None + self._cached_adf_virtual = None + self._cached_haadf_virtual = None + def _precompute_common_virtual_images(self): """Pre-compute BF/ABF/ADF/HAADF virtual image bytes. Annular ranges match apply_preset() so the cache always hits on preset clicks.""" diff --git a/widget/src/quantem/widget/state.py b/widget/src/quantem/widget/state.py index d7710287..af9344b8 100644 --- a/widget/src/quantem/widget/state.py +++ b/widget/src/quantem/widget/state.py @@ -42,4 +42,6 @@ def unwrap_state_payload(payload: dict[str, Any], *, require_envelope: bool = Fa def save_state_file(path: str | pathlib.Path, widget_name: str, state: dict[str, Any]) -> None: - pathlib.Path(path).write_text(json.dumps(wrap_state_dict(widget_name, state), indent=2)) + p = pathlib.Path(path) + p.parent.mkdir(parents=True, exist_ok=True) + p.write_text(json.dumps(wrap_state_dict(widget_name, state), indent=2)) From 5a6e8a8cb85a960f7f4f481ade06349016e1c450 Mon Sep 17 00:00:00 2001 From: henryhng Date: Sat, 9 May 2026 09:19:14 +0000 Subject: [PATCH 051/140] lazy import torch in array_utils --- widget/src/quantem/widget/array_utils.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/widget/src/quantem/widget/array_utils.py b/widget/src/quantem/widget/array_utils.py index 1913a846..f4ff7592 100644 --- a/widget/src/quantem/widget/array_utils.py +++ b/widget/src/quantem/widget/array_utils.py @@ -1,11 +1,15 @@ """Array utilities for widgets. NumPy + PyTorch input.""" import numpy as np -import torch def to_numpy(data, dtype: np.dtype | None = None) -> np.ndarray: """Convert NumPy / PyTorch / Dataset to NumPy.""" - if isinstance(data, torch.Tensor): + try: + import torch + is_tensor = isinstance(data, torch.Tensor) + except ImportError: + is_tensor = False + if is_tensor: result = data.detach().cpu().numpy() elif isinstance(data, np.ndarray): result = data From 178006e55e7543878b1eebea4ef6771f7d1ba58d Mon Sep 17 00:00:00 2001 From: quantem-bot Date: Mon, 11 May 2026 12:17:04 +0000 Subject: [PATCH 052/140] chore: update lock file --- uv.lock | 240 ++++++++++++++++++++++++++++---------------------------- 1 file changed, 120 insertions(+), 120 deletions(-) diff --git a/uv.lock b/uv.lock index 6932e160..a0488e0f 100644 --- a/uv.lock +++ b/uv.lock @@ -532,101 +532,101 @@ wheels = [ [[package]] name = "coverage" -version = "7.13.5" -source = { registry = "https://pypi.org/simple" } -sdist = { url = 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Subject: [PATCH 053/140] Changed the plotting of MAPED.real_space_align to be consistent with numpy version. --- src/quantem/diffraction/maped.py | 35 +++++++++++++++++--------------- 1 file changed, 19 insertions(+), 16 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 8def04dc..32c340bc 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1369,9 +1369,9 @@ def real_space_align( padding=padding, pad_val=pad_val, mode=shift_method, - blend=False, + blend=True, ) - show_2d(im_aligned.sum(0), **plot_kwargs) + show_2d(im_aligned, **plot_kwargs) return self @@ -2005,7 +2005,6 @@ def shift_images_torch( for ind in range(n): stack[ind, r0 : r0 + H, c0 : c0 + W] = images[ind].to(dtype=torch.float32) * w stack_w[ind, r0 : r0 + H, c0 : c0 + W] = w - # shift both stack and stack_w using grid_sample on (n,1,Hp,Wp) imgs = stack.unsqueeze(1) imgs_w = stack_w.unsqueeze(1) @@ -2088,6 +2087,7 @@ def dscan_correct( plot_aligned: bool = True, edge_blend: float = 2.0, device="cpu", + method="cross_correlation", fit_shifts=True, mode="linear", ): @@ -2147,22 +2147,25 @@ def dscan_correct( for iteration in range(iterations): G_ref = torch.fft.fft2(shifted_dps.mean(dim=(0, 1)) * w) + if method == "cross_correlation": + for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): + for w_rs in range(W_rs): + ind = w_rs + h_rs * H_rs + dp = shifted_dps[h_rs, w_rs] # <-- Read from current shifted_dps, not original + G = torch.fft.fft2(w * dp) + shift = cross_correlation_shift_torch( + G_ref, G, upsample_factor=upsample_factor, fft_input=True + ) + diffraction_shifts[h_rs, w_rs] = shift - for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): - for w_rs in range(W_rs): - ind = w_rs + h_rs * H_rs - dp = shifted_dps[h_rs, w_rs] # <-- Read from current shifted_dps, not original - G = torch.fft.fft2(w * dp) - shift = cross_correlation_shift_torch( - G_ref, G, upsample_factor=upsample_factor, fft_input=True - ) - diffraction_shifts[h_rs, w_rs] = shift + phase_ramp = torch.exp(-1j * torch.pi * (kr * shift[0] + kc * shift[1])) + G_shift = G * phase_ramp - phase_ramp = torch.exp(-1j * torch.pi * (kr * shift[0] + kc * shift[1])) - G_shift = G * phase_ramp + shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real + G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) - shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real - G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) + if method == "autocorrelation": + pass G_ref_final = G_ref.clone() From 47d9c5057dbbc30b4f87def1501041ec109102a0 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 11 May 2026 11:55:34 -0700 Subject: [PATCH 054/140] address cedric's feedback on scan rotation --- widget/src/quantem/widget/show2d.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/widget/src/quantem/widget/show2d.py b/widget/src/quantem/widget/show2d.py index 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dataset). 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Type-hinting error fixed in tomography_otp.py --- src/quantem/core/ml/constraints.py | 8 +++++++- src/quantem/tomography/tomography_context.py | 3 ++- src/quantem/tomography/tomography_opt.py | 2 +- 3 files changed, 10 insertions(+), 3 deletions(-) diff --git a/src/quantem/core/ml/constraints.py b/src/quantem/core/ml/constraints.py index f437924f..13011095 100644 --- a/src/quantem/core/ml/constraints.py +++ b/src/quantem/core/ml/constraints.py @@ -9,6 +9,12 @@ from quantem.tomography.tomography_context import ReconstructionContext +@dataclass +class BaseContext(ABC): + """ + Constraints should contain a context object that contains all necessary data for the constraints to be applied. + """ + pass @dataclass(slots=False) class Constraints(ABC): @@ -95,7 +101,7 @@ def apply_hard_constraints(self, pred: torch.Tensor) -> torch.Tensor: raise NotImplementedError @abstractmethod - def apply_soft_constraints(self, ctx: ReconstructionContext) -> torch.Tensor: + def apply_soft_constraints(self, ctx: BaseContext) -> torch.Tensor: """ Apply soft constraints to the model. """ diff --git a/src/quantem/tomography/tomography_context.py b/src/quantem/tomography/tomography_context.py index 4b67f118..2095727e 100644 --- a/src/quantem/tomography/tomography_context.py +++ b/src/quantem/tomography/tomography_context.py @@ -1,11 +1,12 @@ from dataclasses import dataclass from typing import Optional +from quantem.core.ml.constraints import BaseContext import torch @dataclass -class ReconstructionContext: +class ReconstructionContext(BaseContext): """ Handles all reconstruction parameters to be passed into object models. diff --git a/src/quantem/tomography/tomography_opt.py b/src/quantem/tomography/tomography_opt.py index c75de1e3..2c913277 100644 --- a/src/quantem/tomography/tomography_opt.py +++ b/src/quantem/tomography/tomography_opt.py @@ -27,7 +27,7 @@ def _get_default_lr(self, key: str) -> float: raise ValueError(f"Unknown optimization key: {key}") @property - def optimizer_params(self) -> dict[str, OptimizerType]: + def optimizer_params(self) -> dict[str, OptimizerType | dict[str, OptimizerType]]: return { key: params for key, params in [ From af33b962b1f8a7c47dd1ddf0702309beed185810 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 18 May 2026 11:18:42 -0700 Subject: [PATCH 057/140] Removed import in constraints.py --- src/quantem/core/ml/constraints.py | 1 - 1 file changed, 1 deletion(-) diff --git a/src/quantem/core/ml/constraints.py b/src/quantem/core/ml/constraints.py index 13011095..83270400 100644 --- a/src/quantem/core/ml/constraints.py +++ b/src/quantem/core/ml/constraints.py @@ -7,7 +7,6 @@ import torch from numpy.typing import NDArray -from quantem.tomography.tomography_context import ReconstructionContext @dataclass class BaseContext(ABC): From 03da610c5a3ce34c601058bfb243ba1d4d8ba42c Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 18 May 2026 11:21:41 -0700 Subject: [PATCH 058/140] PPLR description changed to multi-parameter optimization --- src/quantem/core/ml/models/model_base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quantem/core/ml/models/model_base.py b/src/quantem/core/ml/models/model_base.py index 503f61bb..60c1c4f6 100644 --- a/src/quantem/core/ml/models/model_base.py +++ b/src/quantem/core/ml/models/model_base.py @@ -6,7 +6,7 @@ class PPLR(ABC): """ - Abstract base class for models that require multi-scale parameter optimization. + Abstract base class for models that require multi-parameter optimization. """ @abstractmethod From a62295c3b6499a95a7ea01125069c6b5710a7d1e Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 18 May 2026 11:31:16 -0700 Subject: [PATCH 059/140] SO3 Rotations paper citation in SO3params.py --- src/quantem/core/ml/models/so3params.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/quantem/core/ml/models/so3params.py b/src/quantem/core/ml/models/so3params.py index 6569ec93..fd3a0b7e 100644 --- a/src/quantem/core/ml/models/so3params.py +++ b/src/quantem/core/ml/models/so3params.py @@ -113,6 +113,8 @@ class SO3ParamR9SVD(nn.Module): SO(3) rotation bank using R9+SVD parameterization. Each rotation is stored as an unconstrained 3x3 matrix M, projected to SO(3) via SVD+(M) = U diag(1,1,det(UVt)) Vt. + + Based on Rene Geist et al., 2024: https://arxiv.org/abs/2404.11735v1 """ def __init__(self, T: int, init: str = "random"): From e222512ab6abde241ff8a189bca5966d08575df6 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 18 May 2026 11:32:14 -0700 Subject: [PATCH 060/140] Type-hinting fix in So3params --- src/quantem/core/ml/models/so3params.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/quantem/core/ml/models/so3params.py b/src/quantem/core/ml/models/so3params.py index fd3a0b7e..82a4361a 100644 --- a/src/quantem/core/ml/models/so3params.py +++ b/src/quantem/core/ml/models/so3params.py @@ -1,4 +1,5 @@ import math +from typing import Literal import torch import torch.nn as nn @@ -117,7 +118,7 @@ class SO3ParamR9SVD(nn.Module): Based on Rene Geist et al., 2024: https://arxiv.org/abs/2404.11735v1 """ - def __init__(self, T: int, init: str = "random"): + def __init__(self, T: int, init: Literal["random", "identity"] = "random"): super().__init__() if init == "random": # Initialize near identity with small noise From 91d605631c052616df5f6c1d062d22b47494f22e Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 18 May 2026 14:42:18 -0700 Subject: [PATCH 061/140] Load parameters added .to(self.device) --- src/quantem/core/utils/tomography_utils.py | 1 - src/quantem/tomography/dataset_models.py | 6 +++--- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/src/quantem/core/utils/tomography_utils.py b/src/quantem/core/utils/tomography_utils.py index 9f5df102..006f8cfc 100644 --- a/src/quantem/core/utils/tomography_utils.py +++ b/src/quantem/core/utils/tomography_utils.py @@ -168,7 +168,6 @@ def fourier_binning(img, crop_size): center = np.array(img.shape) // 2 fft_img = np.fft.fftshift(np.fft.fft2(img)) - cropped_fft = fft_img[ center[0] - crop_size[0] // 2 : center[0] + crop_size[0] // 2, center[1] - crop_size[1] // 2 : center[1] + crop_size[1] // 2, diff --git a/src/quantem/tomography/dataset_models.py b/src/quantem/tomography/dataset_models.py index b50c5976..bdd2e66a 100644 --- a/src/quantem/tomography/dataset_models.py +++ b/src/quantem/tomography/dataset_models.py @@ -668,9 +668,9 @@ def load_parameters(self, path: str): Loads the learned parameters from a file. """ data = torch.load(path) - self._z1_params = nn.Parameter(data["z1"]) - self._z3_params = nn.Parameter(data["z3"]) - self._shifts_params = nn.Parameter(data["shifts"]) + self._z1_params = nn.Parameter(data["z1"]).to(self.device) + self._z3_params = nn.Parameter(data["z3"]).to(self.device) + self._shifts_params = nn.Parameter(data["shifts"]).to(self.device) if self.optimizer is not None: self.reconnect_optimizer_to_parameters() From f37ca9f06b12131dcf5c35eda29ed1fe4a35b080 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 18 May 2026 14:49:31 -0700 Subject: [PATCH 062/140] Volume added to reconstruction context --- src/quantem/tomography/tomography_context.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/quantem/tomography/tomography_context.py b/src/quantem/tomography/tomography_context.py index 2095727e..ef861651 100644 --- a/src/quantem/tomography/tomography_context.py +++ b/src/quantem/tomography/tomography_context.py @@ -16,6 +16,7 @@ class ReconstructionContext(BaseContext): - TensorDecomp reads ".coords" and ".pred" (and ".all densities") """ + volume: Optional[torch.Tensor] = None coords: Optional[torch.Tensor] = None pred: Optional[torch.Tensor] = None all_densities: Optional[torch.Tensor] = None From 8072fa6bc85b3df8871c60eadecff31af3b5c8f6 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 18 May 2026 14:52:04 -0700 Subject: [PATCH 063/140] Citations for the kplanes models --- src/quantem/core/ml/models/kplanes.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/quantem/core/ml/models/kplanes.py b/src/quantem/core/ml/models/kplanes.py index fe36dfcc..cdf55261 100644 --- a/src/quantem/core/ml/models/kplanes.py +++ b/src/quantem/core/ml/models/kplanes.py @@ -166,6 +166,9 @@ def interpolate_ms_features( class KPlanes(PPLR, TensorDecompositionModel): + """ + K-Planes model adapted from Fridovich-Keil et al., https://arxiv.org/abs/2301.10241 + """ def __init__( self, # Grid parameters @@ -354,7 +357,7 @@ def interpolate_ms_features_tilted( class KPlanesTILTED(KPlanes): """ - K-Planes with T learned SO(3) rotations (TILTED). + K-Planes with T learned SO(3) rotations (TILTED). Adapted from Yi et al., https://arxiv.org/abs/2308.15461 Inherits KPlanes for the sigma_net, density_activation, and get_params interface. Overrides: @@ -646,7 +649,7 @@ def interpolate_ms_features_cp_tilted( class CPTilted(PPLR, TensorDecompositionModel): """ CP decomposition with TILTED rotations — the true bottleneck model for - phase 1. Rank-1-per-channel feature representation. + phase 1. Rank-1-per-channel feature representation. Adapted from Yi et al., https://arxiv.org/abs/2308.15461 Shares the SO3Param and sigma_net design with KPlanesTILTED so you can lift τ directly across: cp_model.extract_tau_state() -> From eafca0c791e3fb07fe3cb003479b3bcb8ff29c74 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 18 May 2026 14:54:15 -0700 Subject: [PATCH 064/140] Explanation in object_models.py for different types of tv loss. --- src/quantem/tomography/object_models.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index a094fae8..fc2669b7 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -932,6 +932,12 @@ def apply_soft_constraints(self, ctx: ReconstructionContext) -> torch.Tensor: # TV Losses def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: + """ + Gets the summed total variational loss for the tensor decomposition model. + + _get_plane_tv_loss: Total-variation across the planes. + _get_volume_tv_loss: Isotropic volume TV + """ assert ctx.coords is not None, "Coordinates must be provided for TV loss" assert ctx.pred is not None, "Prediction must be provided for TV loss" tv_loss = torch.tensor(0.0, device=ctx.pred.device) @@ -940,6 +946,9 @@ def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: return tv_loss def _get_plane_tv_loss(self) -> torch.Tensor: + """ + Gets the total-variation across the planes. + """ is_tilted = self.model.tilted per_level = [] From e4c8dbe21f600554d5450b89c20000773d6e3f58 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 18 May 2026 14:58:07 -0700 Subject: [PATCH 065/140] Refactor type hinting in _unwrap function to use cast for improved type safety --- src/quantem/tomography/object_models.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index fc2669b7..8fa19db7 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -1,7 +1,7 @@ from abc import abstractmethod from copy import deepcopy from dataclasses import dataclass -from typing import Any, Callable, Generator, Optional +from typing import Any, Callable, Generator, Optional, cast import numpy as np import torch @@ -200,8 +200,8 @@ def parse_dict( def _unwrap(model: nn.Module | nn.parallel.DistributedDataParallel) -> PlanarDecompositionModel: """Unwrap a DistributedDataParallel model to get the underlying module ONLY for tensor decomposition models.""" if isinstance(model, nn.parallel.DistributedDataParallel): - return model.module - return model + return cast(PlanarDecompositionModel, model.module) + return cast(PlanarDecompositionModel, model) class ObjectBase(AutoSerialize, nn.Module, RNGMixin, OptimizerMixin): From 136a65f059c5208947e92e2ffd92366a1ce68df1 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 18 May 2026 15:03:07 -0700 Subject: [PATCH 066/140] Some type-hinting fix for Contexts --- src/quantem/core/ml/constraints.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/quantem/core/ml/constraints.py b/src/quantem/core/ml/constraints.py index 83270400..fea1d309 100644 --- a/src/quantem/core/ml/constraints.py +++ b/src/quantem/core/ml/constraints.py @@ -1,12 +1,13 @@ from abc import ABC, abstractmethod from copy import deepcopy from dataclasses import dataclass -from typing import Any, Self +from typing import Any, Generic, Self, TypeVar import numpy as np import torch from numpy.typing import NDArray +T_ctx = TypeVar("T_ctx", bound=BaseContext) @dataclass class BaseContext(ABC): @@ -54,7 +55,7 @@ def __str__(self) -> str: ) -class BaseConstraints(ABC): +class BaseConstraints(ABC, Generic[T_ctx]): """ Base class for constraints. """ @@ -100,7 +101,7 @@ def apply_hard_constraints(self, pred: torch.Tensor) -> torch.Tensor: raise NotImplementedError @abstractmethod - def apply_soft_constraints(self, ctx: BaseContext) -> torch.Tensor: + def apply_soft_constraints(self, ctx: T_ctx) -> torch.Tensor: """ Apply soft constraints to the model. """ From 98ddd0d34e9ed51f63003131807f42f6843d7a16 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 18 May 2026 22:36:44 -0700 Subject: [PATCH 067/140] dataset4d, dataset4dstem hold torch array --- src/quantem/core/datastructures/dataset.py | 104 +++++++++++++----- src/quantem/core/datastructures/dataset4d.py | 33 ++---- .../core/datastructures/dataset4dstem.py | 52 ++++++++- widget/src/quantem/widget/show4dstem.py | 11 +- 4 files changed, 141 insertions(+), 59 deletions(-) diff --git a/src/quantem/core/datastructures/dataset.py b/src/quantem/core/datastructures/dataset.py index 4d2ab9e1..786b3d5d 100644 --- a/src/quantem/core/datastructures/dataset.py +++ b/src/quantem/core/datastructures/dataset.py @@ -4,6 +4,7 @@ from typing import Any, Literal, Optional, Self, Union, overload import numpy as np +import torch from numpy.typing import DTypeLike, NDArray from quantem.core.io.serialize import AutoSerialize @@ -38,24 +39,39 @@ class Dataset(AutoSerialize): def __init__( self, - array: Any, # Input can be array-like - name: str, - origin: NDArray | tuple | list | float | int, - sampling: NDArray | tuple | list | float | int, - units: list[str] | tuple | list, + array: NDArray | None = None, + tensor: torch.Tensor | None = None, + name: str = "", + origin: NDArray | tuple | list | float | int | None = None, + sampling: NDArray | tuple | list | float | int | None = None, + units: list[str] | tuple | list | None = None, signal_units: str = "arb. units", metadata: Optional[dict] = None, _token: object | None = None, ): if _token is not self._token: - raise RuntimeError("Use Dataset.from_array() to instantiate this class.") - super().__init__() - arr = ensure_valid_array(array) - if not isinstance(arr, np.ndarray): - raise TypeError( - "Dataset requires a NumPy array (CuPy is not supported on this branch)." + raise RuntimeError( + "Use Dataset.from_array() or Dataset.from_tensor() to instantiate this class." ) - self._array = arr + super().__init__() + # Dual-slot storage: exactly one of (_array, _tensor) is set. + if array is None and tensor is None: + raise ValueError("Provide either `array` (numpy) or `tensor` (torch).") + if array is not None and tensor is not None: + raise ValueError("Provide only one of `array` or `tensor`, not both.") + if array is not None: + arr = ensure_valid_array(array) + if not isinstance(arr, np.ndarray): + raise TypeError(f"Dataset.array must be numpy.ndarray, got {type(arr).__name__}.") + self._array = arr + self._tensor = None + else: + if not isinstance(tensor, torch.Tensor): + raise TypeError(f"Dataset.tensor must be torch.Tensor, got {type(tensor).__name__}.") + self._array = None + self._tensor = tensor + # Lazy cache: derived numpy from tensor, materialized only on first .array access. + self._cached_numpy: np.ndarray | None = None self.name = name self.origin = origin self.sampling = sampling @@ -123,18 +139,34 @@ def from_array( # --- Properties --- @property def array(self) -> NDArray: - """The underlying n-dimensional NumPy array data.""" - return self._array + """The data as a numpy array. + + For tensor-backed datasets, returns a CACHED read-only CPU copy derived + from ``self.tensor`` (first access pays GPU->CPU transfer, subsequent + accesses are free). Torch-aware consumers should prefer ``.tensor``. + """ + if self._array is not None: + return self._array + if self._cached_numpy is None: + self._cached_numpy = self._tensor.detach().cpu().numpy() + self._cached_numpy.flags.writeable = False + return self._cached_numpy @array.setter def array(self, value: NDArray) -> None: - arr = ensure_valid_array(value, ndim=self.ndim) # want to allow changing dtype + arr = ensure_valid_array(value, ndim=self.ndim) if not isinstance(arr, np.ndarray): - raise TypeError( - "Dataset requires a NumPy array (CuPy is not supported on this branch)." - ) + raise TypeError(f"Dataset.array must be numpy.ndarray, got {type(arr).__name__}.") self._array = arr - # self._array = ensure_valid_array(value, dtype=self.dtype, ndim=self.ndim) + + @property + def tensor(self) -> torch.Tensor: + """Torch tensor backing the data. AttributeError if numpy-backed.""" + if self._tensor is None: + raise AttributeError( + f"Dataset '{self.name}' is numpy-backed; use Dataset.from_tensor() at construction." + ) + return self._tensor @property def metadata(self) -> dict: @@ -191,26 +223,42 @@ def file_path(self, value: os.PathLike | str | None) -> None: # --- Derived Properties --- @property def shape(self) -> tuple[int, ...]: - return self.array.shape + # Direct slot access — never triggers .array derive (which would force + # a full GPU->CPU copy on tensor-backed datasets). + return tuple((self._array if self._array is not None else self._tensor).shape) @property def ndim(self) -> int: - return self.array.ndim + return (self._array if self._array is not None else self._tensor).ndim @property def dtype(self) -> DTypeLike: - return self.array.dtype + return (self._array if self._array is not None else self._tensor).dtype @property def device(self) -> str: - """ - Outputting a string is likely temporary -- once we have our use cases we can - figure out a more permanent device solution that enables easier translation between - numpy <-> torch <-> numpy, etc. + """``"cpu"`` for numpy-backed; torch device string for tensor-backed.""" + if self._tensor is not None: + return str(self._tensor.device) + return "cpu" + + def numpy(self) -> NDArray: + """Return the data as a numpy array (mirrors ``torch.Tensor.numpy()``). - For NumPy-only datasets, this is always "cpu". + Equivalent to ``self.array`` — both return numpy. For tensor-backed + datasets, first call materializes a cached read-only CPU copy. """ - return "cpu" + return self.array + + def to(self, device) -> Self: + """Move the underlying tensor to ``device``. Raises if numpy-backed.""" + if self._tensor is None: + raise AttributeError( + f"Cannot .to({device!r}) on numpy-backed Dataset '{self.name}'." + ) + self._tensor = self._tensor.to(device) + self._cached_numpy = None # invalidate stale derived numpy + return self # --- Summaries --- def __repr__(self) -> str: diff --git a/src/quantem/core/datastructures/dataset4d.py b/src/quantem/core/datastructures/dataset4d.py index 8e5bdfa0..80d219ea 100644 --- a/src/quantem/core/datastructures/dataset4d.py +++ b/src/quantem/core/datastructures/dataset4d.py @@ -1,6 +1,7 @@ from typing import Any, Self, Union import numpy as np +import torch from numpy.typing import NDArray from quantem.core.datastructures.dataset import Dataset @@ -21,36 +22,20 @@ class Dataset4d(Dataset): def __init__( self, - array: NDArray | Any, - name: str, - origin: NDArray | tuple | list | float | int, - sampling: NDArray | tuple | list | float | int, - units: list[str] | tuple | list, + array: NDArray | None = None, + tensor: torch.Tensor | None = None, + name: str = "", + origin: NDArray | tuple | list | float | int | None = None, + sampling: NDArray | tuple | list | float | int | None = None, + units: list[str] | tuple | list | None = None, signal_units: str = "arb. units", metadata: dict = {}, _token: object | None = None, ): - """Initialize a 4D dataset. - - Parameters - ---------- - array : NDArray | Any - The underlying 3D array data - name : str - A descriptive name for the dataset - origin : NDArray | tuple | list | float | int - The origin coordinates for each dimension in calibrated units - sampling : NDArray | tuple | list | float | int - The sampling rate/spacing for each dimension - units : list[str] | tuple | list - Units for each dimension - signal_units : str, optional - Units for the array values, by default "arb. units" - _token : object | None, optional - Token to prevent direct instantiation, by default None - """ + """Initialize a 4D dataset. Pass exactly one of ``array`` (numpy) or ``tensor`` (torch).""" super().__init__( array=array, + tensor=tensor, name=name, origin=origin, sampling=sampling, diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index 79cbc479..60890475 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -2,6 +2,7 @@ import matplotlib.pyplot as plt import numpy as np +import torch from matplotlib.patches import Circle, Wedge from numpy.typing import NDArray @@ -41,11 +42,12 @@ class Dataset4dstem(Dataset4d): def __init__( self, - array: NDArray | Any, - name: str, - origin: NDArray | tuple | list | float | int, - sampling: NDArray | tuple | list | float | int, - units: list[str] | tuple | list, + array: NDArray | None = None, + tensor: torch.Tensor | None = None, + name: str = "", + origin: NDArray | tuple | list | float | int | None = None, + sampling: NDArray | tuple | list | float | int | None = None, + units: list[str] | tuple | list | None = None, signal_units: str = "arb. units", metadata: dict = {}, _token: object | None = None, @@ -79,6 +81,7 @@ def __init__( super().__init__( array=array, + tensor=tensor, name=name, origin=origin, sampling=sampling, @@ -157,6 +160,45 @@ def from_array( _token=cls._token, ) + @classmethod + def from_tensor( + cls, + tensor: torch.Tensor, + name: str | None = None, + origin: NDArray | tuple | list | float | int | None = None, + sampling: NDArray | tuple | list | float | int | None = None, + units: list[str] | tuple | list | None = None, + signal_units: str = "arb. units", + metadata: dict | None = None, + ) -> Self: + """Create a Dataset4dstem from a torch tensor (any device). + + Use this when raw data is GPU-resident (CUDA pipelines, live detector + frames, GPU file readers) to skip the VRAM<->RAM round-trip. + + For cupy / jax arrays, wrap with ``torch.from_dlpack(arr)`` first. + """ + if not isinstance(tensor, torch.Tensor): + raise TypeError( + f"from_tensor requires torch.Tensor, got {type(tensor).__name__}. " + f"For cupy / jax, wrap with `torch.from_dlpack(arr)` first." + ) + if tensor.ndim != 4: + raise ValueError( + f"Dataset4dstem.from_tensor requires a 4D tensor " + f"(scan_y, scan_x, dp_y, dp_x), got shape {tuple(tensor.shape)}." + ) + return cls( + tensor=tensor, + name=name if name is not None else "4D-STEM dataset (torch)", + origin=origin if origin is not None else np.zeros(4), + sampling=sampling if sampling is not None else np.ones(4), + units=units if units is not None else ["pixels"] * 4, + signal_units=signal_units, + metadata=metadata if metadata is not None else {}, + _token=cls._token, + ) + @property def virtual_images(self) -> dict[str, Dataset2d]: """ diff --git a/widget/src/quantem/widget/show4dstem.py b/widget/src/quantem/widget/show4dstem.py index 0a6b256b..06f8b629 100644 --- a/widget/src/quantem/widget/show4dstem.py +++ b/widget/src/quantem/widget/show4dstem.py @@ -334,14 +334,21 @@ def __init__( _io_labels = None # Auto-extract sampling + units from Dataset4dstem if available. - if hasattr(data, "sampling") and hasattr(data, "array"): + # NOTE: avoid `hasattr(data, "array")` — for tensor-backed Datasets the + # `.array` getter is an expensive derive (full GPU->CPU copy). Use cheap + # `hasattr(data, "sampling")` to identify a Dataset. + if hasattr(data, "sampling"): if not title and hasattr(data, "name") and data.name: title = str(data.name) if sampling is None: sampling = tuple(float(s) for s in data.sampling) if units is None and hasattr(data, "units"): units = list(data.units) - data = data.array + # If tensor-backed (zero-copy GPU path), take .tensor. Else .array (numpy). + if getattr(data, "_tensor", None) is not None: + data = data.tensor + else: + data = data.array # Resolve sampling + units (4 axes for 4D-STEM): # [scan_row, scan_col, k_row, k_col]. Scalar/None broadcast to (1, 1, 1, 1). From d2dc32b390307f409ac8a8ba45b403a0aab58b01 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 18 May 2026 22:39:56 -0700 Subject: [PATCH 068/140] bring original docstring back --- src/quantem/core/datastructures/dataset.py | 2 +- src/quantem/core/datastructures/dataset4d.py | 22 ++++++++++++++++++- .../core/datastructures/dataset4dstem.py | 3 +++ 3 files changed, 25 insertions(+), 2 deletions(-) diff --git a/src/quantem/core/datastructures/dataset.py b/src/quantem/core/datastructures/dataset.py index 786b3d5d..5a89b8ad 100644 --- a/src/quantem/core/datastructures/dataset.py +++ b/src/quantem/core/datastructures/dataset.py @@ -139,7 +139,7 @@ def from_array( # --- Properties --- @property def array(self) -> NDArray: - """The data as a numpy array. + """The underlying n-dimensional NumPy array data. For tensor-backed datasets, returns a CACHED read-only CPU copy derived from ``self.tensor`` (first access pays GPU->CPU transfer, subsequent diff --git a/src/quantem/core/datastructures/dataset4d.py b/src/quantem/core/datastructures/dataset4d.py index 80d219ea..f5681730 100644 --- a/src/quantem/core/datastructures/dataset4d.py +++ b/src/quantem/core/datastructures/dataset4d.py @@ -32,7 +32,27 @@ def __init__( metadata: dict = {}, _token: object | None = None, ): - """Initialize a 4D dataset. Pass exactly one of ``array`` (numpy) or ``tensor`` (torch).""" + """Initialize a 4D dataset. + + Parameters + ---------- + array : NDArray | None + The underlying 4D numpy array. Provide exactly one of ``array`` or ``tensor``. + tensor : torch.Tensor | None + The underlying 4D torch tensor (any device). Provide exactly one of ``array`` or ``tensor``. + name : str + A descriptive name for the dataset + origin : NDArray | tuple | list | float | int + The origin coordinates for each dimension in calibrated units + sampling : NDArray | tuple | list | float | int + The sampling rate/spacing for each dimension + units : list[str] | tuple | list + Units for each dimension + signal_units : str, optional + Units for the array values, by default "arb. units" + _token : object | None, optional + Token to prevent direct instantiation, by default None + """ super().__init__( array=array, tensor=tensor, diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index 60890475..c0c331b5 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -58,6 +58,9 @@ def __init__( ---------- array : NDArray | Any The underlying 4D array data + tensor : torch.Tensor | None, optional + Alternative to ``array``: the underlying 4D torch tensor (any device). + Provide exactly one of ``array`` or ``tensor``. name : str A descriptive name for the dataset origin : NDArray | tuple | list | float | int From 6b7319d7996553912b7b8ce485edb16c17257183 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 18 May 2026 22:42:43 -0700 Subject: [PATCH 069/140] remove need for cached numpy array --- src/quantem/core/datastructures/dataset.py | 25 ++++++++-------------- 1 file changed, 9 insertions(+), 16 deletions(-) diff --git a/src/quantem/core/datastructures/dataset.py b/src/quantem/core/datastructures/dataset.py index 5a89b8ad..3263720a 100644 --- a/src/quantem/core/datastructures/dataset.py +++ b/src/quantem/core/datastructures/dataset.py @@ -70,8 +70,6 @@ def __init__( raise TypeError(f"Dataset.tensor must be torch.Tensor, got {type(tensor).__name__}.") self._array = None self._tensor = tensor - # Lazy cache: derived numpy from tensor, materialized only on first .array access. - self._cached_numpy: np.ndarray | None = None self.name = name self.origin = origin self.sampling = sampling @@ -138,19 +136,13 @@ def from_array( # --- Properties --- @property - def array(self) -> NDArray: + def array(self) -> NDArray | None: """The underlying n-dimensional NumPy array data. - For tensor-backed datasets, returns a CACHED read-only CPU copy derived - from ``self.tensor`` (first access pays GPU->CPU transfer, subsequent - accesses are free). Torch-aware consumers should prefer ``.tensor``. + Returns ``None`` for tensor-backed datasets — use ``.tensor`` for the + torch tensor, or ``.numpy()`` to materialize a numpy copy explicitly. """ - if self._array is not None: - return self._array - if self._cached_numpy is None: - self._cached_numpy = self._tensor.detach().cpu().numpy() - self._cached_numpy.flags.writeable = False - return self._cached_numpy + return self._array @array.setter def array(self, value: NDArray) -> None: @@ -245,10 +237,12 @@ def device(self) -> str: def numpy(self) -> NDArray: """Return the data as a numpy array (mirrors ``torch.Tensor.numpy()``). - Equivalent to ``self.array`` — both return numpy. For tensor-backed - datasets, first call materializes a cached read-only CPU copy. + For numpy-backed datasets, returns ``self.array`` directly. For + tensor-backed datasets, materializes a CPU copy via ``.detach().cpu().numpy()``. """ - return self.array + if self._array is not None: + return self._array + return self._tensor.detach().cpu().numpy() def to(self, device) -> Self: """Move the underlying tensor to ``device``. Raises if numpy-backed.""" @@ -257,7 +251,6 @@ def to(self, device) -> Self: f"Cannot .to({device!r}) on numpy-backed Dataset '{self.name}'." ) self._tensor = self._tensor.to(device) - self._cached_numpy = None # invalidate stale derived numpy return self # --- Summaries --- From 7f9913f61fcc9f0bafee2f79a5366b1d1358d6f4 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 18 May 2026 22:44:38 -0700 Subject: [PATCH 070/140] further cleaup api docstring --- src/quantem/core/datastructures/dataset.py | 4 ++-- widget/src/quantem/widget/show4dstem.py | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/quantem/core/datastructures/dataset.py b/src/quantem/core/datastructures/dataset.py index 3263720a..a89257a3 100644 --- a/src/quantem/core/datastructures/dataset.py +++ b/src/quantem/core/datastructures/dataset.py @@ -139,7 +139,7 @@ def from_array( def array(self) -> NDArray | None: """The underlying n-dimensional NumPy array data. - Returns ``None`` for tensor-backed datasets — use ``.tensor`` for the + Returns ``None`` for tensor-backed datasets. Use ``.tensor`` for the torch tensor, or ``.numpy()`` to materialize a numpy copy explicitly. """ return self._array @@ -215,7 +215,7 @@ def file_path(self, value: os.PathLike | str | None) -> None: # --- Derived Properties --- @property def shape(self) -> tuple[int, ...]: - # Direct slot access — never triggers .array derive (which would force + # Direct slot access (never triggers .array derive, which would force # a full GPU->CPU copy on tensor-backed datasets). return tuple((self._array if self._array is not None else self._tensor).shape) diff --git a/widget/src/quantem/widget/show4dstem.py b/widget/src/quantem/widget/show4dstem.py index 06f8b629..99a5eae8 100644 --- a/widget/src/quantem/widget/show4dstem.py +++ b/widget/src/quantem/widget/show4dstem.py @@ -334,9 +334,9 @@ def __init__( _io_labels = None # Auto-extract sampling + units from Dataset4dstem if available. - # NOTE: avoid `hasattr(data, "array")` — for tensor-backed Datasets the - # `.array` getter is an expensive derive (full GPU->CPU copy). Use cheap - # `hasattr(data, "sampling")` to identify a Dataset. + # NOTE: avoid `hasattr(data, "array")` because for tensor-backed Datasets + # the `.array` getter is an expensive derive (full GPU->CPU copy). Use + # cheap `hasattr(data, "sampling")` to identify a Dataset. if hasattr(data, "sampling"): if not title and hasattr(data, "name") and data.name: title = str(data.name) From 9c93ae99d7ad483c773528c20e5c358ee9a49f55 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 18 May 2026 22:49:44 -0700 Subject: [PATCH 071/140] use _array _tensor duck typing for show4dstem --- widget/src/quantem/widget/show4dstem.py | 20 ++++++++------------ 1 file changed, 8 insertions(+), 12 deletions(-) diff --git a/widget/src/quantem/widget/show4dstem.py b/widget/src/quantem/widget/show4dstem.py index 99a5eae8..c3ee61a7 100644 --- a/widget/src/quantem/widget/show4dstem.py +++ b/widget/src/quantem/widget/show4dstem.py @@ -333,22 +333,18 @@ def __init__( _io_labels = None - # Auto-extract sampling + units from Dataset4dstem if available. - # NOTE: avoid `hasattr(data, "array")` because for tensor-backed Datasets - # the `.array` getter is an expensive derive (full GPU->CPU copy). Use - # cheap `hasattr(data, "sampling")` to identify a Dataset. - if hasattr(data, "sampling"): - if not title and hasattr(data, "name") and data.name: + # Extract underlying array / tensor + auto-calibrate from Dataset input + # (duck-typed via the dual-slot private attributes _tensor / _array). + tensor = getattr(data, "_tensor", None) + array = getattr(data, "_array", None) + if tensor is not None or array is not None: + if not title and getattr(data, "name", ""): title = str(data.name) if sampling is None: sampling = tuple(float(s) for s in data.sampling) - if units is None and hasattr(data, "units"): + if units is None: units = list(data.units) - # If tensor-backed (zero-copy GPU path), take .tensor. Else .array (numpy). - if getattr(data, "_tensor", None) is not None: - data = data.tensor - else: - data = data.array + data = tensor if tensor is not None else array # Resolve sampling + units (4 axes for 4D-STEM): # [scan_row, scan_col, k_row, k_col]. Scalar/None broadcast to (1, 1, 1, 1). From 40878d3d5f13f90ddabe4a4947b1b74550337085 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 18 May 2026 23:00:28 -0700 Subject: [PATCH 072/140] use row, col convention in docstring --- src/quantem/core/datastructures/dataset4dstem.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index c0c331b5..48d3f737 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -189,7 +189,7 @@ def from_tensor( if tensor.ndim != 4: raise ValueError( f"Dataset4dstem.from_tensor requires a 4D tensor " - f"(scan_y, scan_x, dp_y, dp_x), got shape {tuple(tensor.shape)}." + f"(scan_row, scan_col, dp_row, dp_col), got shape {tuple(tensor.shape)}." ) return cls( tensor=tensor, From 5087a782f4cddba43471f1e16a12e0247fd1b6aa Mon Sep 17 00:00:00 2001 From: henrygbell Date: Tue, 19 May 2026 16:36:28 -0700 Subject: [PATCH 073/140] Autocorrelation dscan alignment added --- src/quantem/diffraction/__init__.py | 5 ++--- src/quantem/diffraction/maped.py | 23 +++++++++++++++++------ 2 files changed, 19 insertions(+), 9 deletions(-) diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index cf9e84ea..dc8e98b5 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1,8 +1,7 @@ -from quantem.diffraction.polar import RDF as RDF +from quantem.diffraction.polar import PairDistributionFunction as PairDistributionFunction from quantem.diffraction.strain_autocorrelation import ( StrainMapAutocorrelation as StrainMapAutocorrelation, ) -from quantem.diffraction.polar import PairDistributionFunction as PairDistributionFunction -from quantem.diffraction.strain_autocorrelation import StrainMapAutocorrelation as StrainMapAutocorrelation + from quantem.diffraction.maped import MAPED as MAPED from quantem.diffraction.maped import MAPEDTorch as MAPEDTorch diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 32c340bc..1b44ffda 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1164,9 +1164,7 @@ def diffraction_align( phase_ramp = torch.exp(-2j * torch.pi * (kr * shift_rc[0] + kc * shift_rc[1])) G_shift = G * phase_ramp - self.diffraction_shifts[ind, :] = torch.tensor( - shift_rc, device=self.device, dtype=torch.float32 - ) + self.diffraction_shifts[ind, :] = shift_rc.clone() G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) @@ -2147,6 +2145,7 @@ def dscan_correct( for iteration in range(iterations): G_ref = torch.fft.fft2(shifted_dps.mean(dim=(0, 1)) * w) + if method == "cross_correlation": for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): for w_rs in range(W_rs): @@ -2164,10 +2163,22 @@ def dscan_correct( shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) - if method == "autocorrelation": - pass + if method == "autocorrelation": + for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): + for w_rs in range(W_rs): + dp = shifted_dps[h_rs, w_rs] + G = torch.fft.fft2(w * dp) + + G_flipped = torch.conj(G) + + shift = cross_correlation_shift_torch( + G, G_flipped, upsample_factor=upsample_factor, fft_input=True + ) + shift = shift / 2.0 # peak is at 2x the true offset + + diffraction_shifts[h_rs, w_rs] = shift - G_ref_final = G_ref.clone() + G_ref_final = G_ref.clone() if fit_shifts: diffraction_shifts_1, _ = fit_surface_lstsq(diffraction_shifts[:, :, 0], mode=mode) From 21b684fa7e71f843626a27ad1602adb193494cfc Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Fri, 22 May 2026 23:29:30 -0700 Subject: [PATCH 074/140] fix: tolerate missing _tensor slot on autoserialize-loaded datasets --- src/quantem/core/datastructures/dataset.py | 35 ++++++++++++++-------- 1 file changed, 22 insertions(+), 13 deletions(-) diff --git a/src/quantem/core/datastructures/dataset.py b/src/quantem/core/datastructures/dataset.py index a89257a3..fa1fcef2 100644 --- a/src/quantem/core/datastructures/dataset.py +++ b/src/quantem/core/datastructures/dataset.py @@ -142,7 +142,7 @@ def array(self) -> NDArray | None: Returns ``None`` for tensor-backed datasets. Use ``.tensor`` for the torch tensor, or ``.numpy()`` to materialize a numpy copy explicitly. """ - return self._array + return getattr(self, "_array", None) @array.setter def array(self, value: NDArray) -> None: @@ -154,11 +154,13 @@ def array(self, value: NDArray) -> None: @property def tensor(self) -> torch.Tensor: """Torch tensor backing the data. AttributeError if numpy-backed.""" - if self._tensor is None: + # getattr handles AutoSerialize-restored instances (no __init__ run). + tensor = getattr(self, "_tensor", None) + if tensor is None: raise AttributeError( f"Dataset '{self.name}' is numpy-backed; use Dataset.from_tensor() at construction." ) - return self._tensor + return tensor @property def metadata(self) -> dict: @@ -216,22 +218,27 @@ def file_path(self, value: os.PathLike | str | None) -> None: @property def shape(self) -> tuple[int, ...]: # Direct slot access (never triggers .array derive, which would force - # a full GPU->CPU copy on tensor-backed datasets). - return tuple((self._array if self._array is not None else self._tensor).shape) + # a full GPU->CPU copy on tensor-backed datasets). getattr handles + # AutoSerialize-restored instances (no __init__ run). + array = getattr(self, "_array", None) + return tuple((array if array is not None else self._tensor).shape) @property def ndim(self) -> int: - return (self._array if self._array is not None else self._tensor).ndim + array = getattr(self, "_array", None) + return (array if array is not None else self._tensor).ndim @property def dtype(self) -> DTypeLike: - return (self._array if self._array is not None else self._tensor).dtype + array = getattr(self, "_array", None) + return (array if array is not None else self._tensor).dtype @property def device(self) -> str: """``"cpu"`` for numpy-backed; torch device string for tensor-backed.""" - if self._tensor is not None: - return str(self._tensor.device) + tensor = getattr(self, "_tensor", None) + if tensor is not None: + return str(tensor.device) return "cpu" def numpy(self) -> NDArray: @@ -240,17 +247,19 @@ def numpy(self) -> NDArray: For numpy-backed datasets, returns ``self.array`` directly. For tensor-backed datasets, materializes a CPU copy via ``.detach().cpu().numpy()``. """ - if self._array is not None: - return self._array + array = getattr(self, "_array", None) + if array is not None: + return array return self._tensor.detach().cpu().numpy() def to(self, device) -> Self: """Move the underlying tensor to ``device``. Raises if numpy-backed.""" - if self._tensor is None: + tensor = getattr(self, "_tensor", None) + if tensor is None: raise AttributeError( f"Cannot .to({device!r}) on numpy-backed Dataset '{self.name}'." ) - self._tensor = self._tensor.to(device) + self._tensor = tensor.to(device) return self # --- Summaries --- From 51a935e9312fa9da57cb94e374ec8bf0b0d39956 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Sun, 24 May 2026 21:18:01 -0700 Subject: [PATCH 075/140] Add fast vectorized autocorrelation dscan alignment. --- src/quantem/diffraction/maped.py | 321 +++++++++++++++++++++++++++---- 1 file changed, 286 insertions(+), 35 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 1b44ffda..aa2dfe83 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1,5 +1,6 @@ from __future__ import annotations +import math import warnings from typing import Any, Sequence @@ -15,10 +16,7 @@ from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize -from quantem.core.utils.imaging_utils import ( - cross_correlation_shift_torch, - weighted_cross_correlation_shift, -) +from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift from quantem.core.visualization import show_2d @@ -1043,15 +1041,17 @@ def dscan_align( self, iterations: int, upsample_factor: int = 100, + method: str = "autocorrelation", plot_aligned: bool = True, edge_blend: float = 2.0, fit_shifts: bool = True, mode: str = "linear", ): for i, dataset in enumerate(self.datasets): - _, aligned_dataset, _ = dscan_correct( + _, aligned_dataset = dscan_correct( dataset, iterations, + method=method, upsample_factor=upsample_factor, plot_aligned=plot_aligned, edge_blend=edge_blend, @@ -2039,6 +2039,250 @@ def shift_images_torch( return out +def cross_correlation_shift_torch( + im_ref: torch.Tensor, + im: torch.Tensor, + upsample_factor: int = 2, + fft_input: bool = False, +) -> torch.Tensor: + """ + Align two real images using Fourier cross-correlation and DFT upsampling. + + Supports a single image pair with shape (H, W) or a batch of image pairs with + shape (N, H, W). When batched, returns a tensor of shape (N, 2). + """ + if im_ref.shape != im.shape: + raise ValueError("im_ref and im must have the same shape") + + if im_ref.ndim == 2: + if fft_input: + G1 = im_ref + G2 = im + else: + G1 = torch.fft.fft2(im_ref) + G2 = torch.fft.fft2(im) + + xy_shift = align_images_fourier_torch(G1, G2, upsample_factor) + M, N = im_ref.shape + dx = ((xy_shift[0] + M / 2) % M) - M / 2 + dy = ((xy_shift[1] + N / 2) % N) - N / 2 + return torch.tensor([dx, dy], device=G1.device) + + if im_ref.ndim == 3: + if fft_input: + G1 = im_ref + G2 = im + else: + G1 = torch.fft.fft2(im_ref, dim=(-2, -1)) + G2 = torch.fft.fft2(im, dim=(-2, -1)) + + xy_shift = align_images_fourier_torch_batched(G1, G2, upsample_factor) + M, N = im_ref.shape[-2:] + dx = ((xy_shift[..., 0] + M / 2) % M) - M / 2 + dy = ((xy_shift[..., 1] + N / 2) % N) - N / 2 + return torch.stack([dx, dy], dim=-1) + + raise ValueError("im_ref and im must be 2D or 3D tensors") + + +def align_images_fourier_torch( + G1: torch.Tensor, + G2: torch.Tensor, + upsample_factor: int, +) -> torch.Tensor: + """ + Alignment using DFT upsampling of cross correlation. + G1, G2: torch tensors representing FTs of images (complex) + Returns: xy_shift (tensor length 2) + """ + device = G1.device + cc = G1 * G2.conj() + cc_real = torch.fft.ifft2(cc).real + + flat_idx = torch.argmax(cc_real) + x0 = (flat_idx // cc_real.shape[1]).to(torch.long).item() + y0 = (flat_idx % cc_real.shape[1]).to(torch.long).item() + + M, N = cc_real.shape + x_inds = [((x0 + dx) % M) for dx in (-1, 0, 1)] + y_inds = [((y0 + dy) % N) for dy in (-1, 0, 1)] + + vx = cc_real[x_inds, y0] + vy = cc_real[x0, y_inds] + + denom_x = 4.0 * vx[1] - 2.0 * vx[2] - 2.0 * vx[0] + denom_y = 4.0 * vy[1] - 2.0 * vy[2] - 2.0 * vy[0] + dx = (vx[2] - vx[0]) / denom_x if denom_x != 0 else torch.tensor(0.0, device=device) + dy = (vy[2] - vy[0]) / denom_y if denom_y != 0 else torch.tensor(0.0, device=device) + + x0 = torch.round((x0 + dx) * 2.0) / 2.0 + y0 = torch.round((y0 + dy) * 2.0) / 2.0 + + xy_shift = torch.tensor([x0, y0], device=device) + + if upsample_factor > 2: + xy_shift = upsampled_correlation_torch(cc, upsample_factor, xy_shift) + + return xy_shift + + +def align_images_fourier_torch_batched( + G1: torch.Tensor, + G2: torch.Tensor, + upsample_factor: int, +) -> torch.Tensor: + """ + Batched version of align_images_fourier_torch. + + G1 and G2 must have shape (N, H, W), where N is the batch size. + Returns a tensor of shape (N, 2) with unwrapped peak locations. + """ + if G1.shape != G2.shape: + raise ValueError("G1 and G2 must have the same shape") + if G1.ndim != 3: + raise ValueError("G1 and G2 must have shape (N, H, W)") + + device = G1.device + cc = G1 * G2.conj() + cc_real = torch.fft.ifft2(cc, dim=(-2, -1)).real + + batch, M, N = cc_real.shape + flat_idx = torch.argmax(cc_real.reshape(batch, -1), dim=1) + x0 = flat_idx // N + y0 = flat_idx % N + + offsets = torch.tensor([-1, 0, 1], device=device, dtype=torch.long) + x_inds = (x0[:, None] + offsets[None, :]) % M + y_inds = (y0[:, None] + offsets[None, :]) % N + + batch_inds = torch.arange(batch, device=device)[:, None] + vx = cc_real[batch_inds, x_inds, y0[:, None].expand(-1, 3)] + vy = cc_real[batch_inds, x0[:, None].expand(-1, 3), y_inds] + + denom_x = 4.0 * vx[:, 1] - 2.0 * vx[:, 2] - 2.0 * vx[:, 0] + denom_y = 4.0 * vy[:, 1] - 2.0 * vy[:, 2] - 2.0 * vy[:, 0] + dx = torch.where(denom_x != 0, (vx[:, 2] - vx[:, 0]) / denom_x, torch.zeros_like(denom_x)) + dy = torch.where(denom_y != 0, (vy[:, 2] - vy[:, 0]) / denom_y, torch.zeros_like(denom_y)) + + x0 = torch.round((x0.to(cc_real.dtype) + dx) * 2.0) / 2.0 + y0 = torch.round((y0.to(cc_real.dtype) + dy) * 2.0) / 2.0 + xy_shift = torch.stack([x0, y0], dim=-1) + + if upsample_factor > 2: + xy_shift = upsampled_correlation_torch(cc, upsample_factor, xy_shift) + + return xy_shift + + +def upsampled_correlation_torch( + imageCorr: torch.Tensor, + upsampleFactor: int, + xyShift: torch.Tensor, +) -> torch.Tensor: + """ + Refine the correlation peak of imageCorr around xyShift by DFT upsampling. + + Supports a single correlation image or a batch of them. + """ + assert upsampleFactor > 2 + + squeeze_output = imageCorr.ndim == 2 + if squeeze_output: + imageCorr = imageCorr.unsqueeze(0) + if xyShift.ndim == 1: + xyShift = xyShift.unsqueeze(0) + + if imageCorr.ndim != 3 or xyShift.ndim != 2: + raise ValueError("imageCorr must have shape (H, W) or (N, H, W), and xyShift must match") + if imageCorr.shape[0] != xyShift.shape[0]: + raise ValueError("imageCorr and xyShift batch dimensions must match") + + xyShift = torch.round(xyShift * float(upsampleFactor)) / float(upsampleFactor) + globalShift = float(math.floor(math.ceil(upsampleFactor * 1.5) / 2.0)) + upsampleCenter = globalShift - (upsampleFactor * xyShift) + + conj_input = imageCorr.conj() + im_up = dftUpsample_torch(conj_input, upsampleFactor, upsampleCenter) + imageCorrUpsample = im_up.conj() + + batch, _, out_w = imageCorrUpsample.real.shape + flat_idx = torch.argmax(imageCorrUpsample.real.reshape(batch, -1), dim=1) + r = flat_idx // out_w + c = flat_idx % out_w + + padded = F.pad(imageCorrUpsample.real, (1, 1, 1, 1), mode="circular") + batch_inds = torch.arange(batch, device=imageCorr.device) + + center = padded[batch_inds, r + 1, c + 1] + top = padded[batch_inds, r, c + 1] + bottom = padded[batch_inds, r + 2, c + 1] + left = padded[batch_inds, r + 1, c] + right = padded[batch_inds, r + 1, c + 2] + + denom_x = 4.0 * center - 2.0 * bottom - 2.0 * top + denom_y = 4.0 * center - 2.0 * right - 2.0 * left + dx = torch.where(denom_x != 0, (bottom - top) / denom_x, torch.zeros_like(denom_x)) + dy = torch.where(denom_y != 0, (right - left) / denom_y, torch.zeros_like(denom_y)) + + xySubShift = torch.stack([r, c], dim=-1).to(dtype=xyShift.dtype) - globalShift + xyShift = xyShift + (xySubShift + torch.stack([dx, dy], dim=-1)) / float(upsampleFactor) + + return xyShift[0] if squeeze_output else xyShift + + +def dftUpsample_torch( + imageCorr: torch.Tensor, + upsampleFactor: int, + xyShift: torch.Tensor, +) -> torch.Tensor: + """ + Matrix-multiply DFT upsampling for a single correlation image or a batch. + """ + squeeze_output = imageCorr.ndim == 2 + if squeeze_output: + imageCorr = imageCorr.unsqueeze(0) + if xyShift.ndim == 1: + xyShift = xyShift.unsqueeze(0) + + if imageCorr.ndim != 3 or xyShift.ndim != 2: + raise ValueError("imageCorr must have shape (M, N) or (B, M, N), and xyShift must match") + if imageCorr.shape[0] != xyShift.shape[0]: + raise ValueError("imageCorr and xyShift batch dimensions must match") + + device = imageCorr.device + _, M, N = imageCorr.shape + pixelRadius = 1.5 + numRow = int(math.ceil(pixelRadius * upsampleFactor)) + numCol = numRow + + col_freq = torch.fft.ifftshift(torch.arange(N, device=device)) - math.floor(N / 2) + row_freq = torch.fft.ifftshift(torch.arange(M, device=device)) - math.floor(M / 2) + + col_coords = ( + torch.arange(numCol, device=device, dtype=torch.get_default_dtype())[None, :] + - (xyShift[:, 1:2]) + ) + row_coords = ( + torch.arange(numRow, device=device, dtype=torch.get_default_dtype())[None, :] + - (xyShift[:, 0:1]) + ) + + factor_col = -2j * math.pi / (N * float(upsampleFactor)) + colKern = torch.exp(factor_col * (col_freq[None, :, None] * col_coords[:, None, :])).to( + imageCorr.dtype + ) + + factor_row = -2j * math.pi / (M * float(upsampleFactor)) + rowKern = torch.exp(factor_row * (row_coords[:, :, None] * row_freq[None, None, :])).to( + imageCorr.dtype + ) + + imageUpsample = torch.matmul(torch.matmul(rowKern, imageCorr), colKern) + + result = imageUpsample.real + return result[0] if squeeze_output else result + + def fit_surface_lstsq(img, mode="linear"): """ Fits an image with a linear or quadratic function @@ -2085,12 +2329,12 @@ def dscan_correct( plot_aligned: bool = True, edge_blend: float = 2.0, device="cpu", - method="cross_correlation", + method="autocorrelation", fit_shifts=True, mode="linear", ): """ - Align diffraction patterns using cross-correlation. + Align diffraction patterns using autocorrelation. Parameters ---------- @@ -2163,22 +2407,23 @@ def dscan_correct( shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) - if method == "autocorrelation": - for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): - for w_rs in range(W_rs): - dp = shifted_dps[h_rs, w_rs] - G = torch.fft.fft2(w * dp) - - G_flipped = torch.conj(G) - - shift = cross_correlation_shift_torch( - G, G_flipped, upsample_factor=upsample_factor, fft_input=True + if method == "autocorrelation": + # Vectorize over the scan grid by flattening (H_rs, W_rs) into a batch dimension. + dp_batch = (w * shifted_dps).reshape(H_rs * W_rs, H_dp, W_dp) + G = torch.fft.fft2(dp_batch, dim=(-2, -1)) + G_flipped = torch.conj(G) + + shifts = ( + -cross_correlation_shift_torch( + G, + G_flipped, + upsample_factor=upsample_factor, + fft_input=True, ) - shift = shift / 2.0 # peak is at 2x the true offset - - diffraction_shifts[h_rs, w_rs] = shift + / 2.0 + ) - G_ref_final = G_ref.clone() + diffraction_shifts[:, :, :] = shifts.reshape(H_rs, W_rs, 2) if fit_shifts: diffraction_shifts_1, _ = fit_surface_lstsq(diffraction_shifts[:, :, 0], mode=mode) @@ -2186,17 +2431,23 @@ def dscan_correct( diffraction_shifts_old = diffraction_shifts.clone() diffraction_shifts = torch.stack((diffraction_shifts_1, diffraction_shifts_2), dim=2) - # Recompute fitted shifts - for h_rs in tqdm(range(H_rs), desc="Applying fitted shifts"): - for w_rs in range(W_rs): - dp = shifted_dps[h_rs, w_rs] # <-- Also read from shifted_dps here - G = torch.fft.fft2(w * dp) - shift = diffraction_shifts[h_rs, w_rs] - - phase_ramp = torch.exp(-1j * torch.pi * (kr * shift[0] + kc * shift[1])) - G_shift = G * phase_ramp - - shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real + # Recompute fitted shifts in one batched pass over all scan positions. + dp_batch = (w * shifted_dps).reshape(H_rs * W_rs, H_dp, W_dp) + G_batch = torch.fft.fft2(dp_batch, dim=(-2, -1)) + + shifts_batch = diffraction_shifts.reshape(H_rs * W_rs, 2) + phase_ramp = torch.exp( + -1j + * torch.pi + * ( + kr.unsqueeze(0) * shifts_batch[:, 0][:, None, None] + + kc.unsqueeze(0) * shifts_batch[:, 1][:, None, None] + ) + ) + G_shift = G_batch * phase_ramp + shifted_dps[:, :, :, :] = torch.fft.ifft2(G_shift, dim=(-2, -1)).real.reshape( + H_rs, W_rs, H_dp, W_dp + ) if plot_aligned: if fit_shifts: @@ -2218,8 +2469,8 @@ def dscan_correct( ["Shifts y", "Fit y", "Residual y"], ], cmap="RdBu_r", - vmax=3, - vmin=-3, + # vmax=3, + # vmin=-3, ) dp_mean_before = dataset.mean(dim=(0, 1)) @@ -2232,4 +2483,4 @@ def dscan_correct( vmax=0.75, ) - return diffraction_shifts, shifted_dps, G_ref_final + return diffraction_shifts, shifted_dps From 4be1be7efb654b8d352c92c5fd55e7b5b7c66af1 Mon Sep 17 00:00:00 2001 From: quantem-bot Date: Mon, 25 May 2026 12:36:55 +0000 Subject: [PATCH 076/140] chore: update lock file --- uv.lock | 425 +++++++++++++++++++++++++++++--------------------------- 1 file 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Bob Lee Date: Wed, 27 May 2026 18:41:11 -0700 Subject: [PATCH 077/140] add TODO for numpy/torch guarding, prevent numpy copy --- src/quantem/core/datastructures/dataset.py | 33 +++++++++++++------ .../core/datastructures/dataset4dstem.py | 2 ++ tests/datastructures/test_dataset.py | 18 ++++++++++ 3 files changed, 43 insertions(+), 10 deletions(-) diff --git a/src/quantem/core/datastructures/dataset.py b/src/quantem/core/datastructures/dataset.py index fa1fcef2..94744978 100644 --- a/src/quantem/core/datastructures/dataset.py +++ b/src/quantem/core/datastructures/dataset.py @@ -55,6 +55,7 @@ def __init__( ) super().__init__() # Dual-slot storage: exactly one of (_array, _tensor) is set. + # TODO: remove dual-init guards once torch transition is complete. if array is None and tensor is None: raise ValueError("Provide either `array` (numpy) or `tensor` (torch).") if array is not None and tensor is not None: @@ -229,37 +230,49 @@ def ndim(self) -> int: return (array if array is not None else self._tensor).ndim @property - def dtype(self) -> DTypeLike: + def dtype(self) -> DTypeLike | torch.dtype: array = getattr(self, "_array", None) return (array if array is not None else self._tensor).dtype @property def device(self) -> str: - """``"cpu"`` for numpy-backed; torch device string for tensor-backed.""" - tensor = getattr(self, "_tensor", None) - if tensor is not None: - return str(tensor.device) - return "cpu" + """Device string for the underlying storage. numpy 2.x ndarray and torch.Tensor + both expose ``.device`` (array-API convention), so this is uniform. + """ + array = getattr(self, "_array", None) + return str((array if array is not None else self._tensor).device) def numpy(self) -> NDArray: """Return the data as a numpy array (mirrors ``torch.Tensor.numpy()``). For numpy-backed datasets, returns ``self.array`` directly. For - tensor-backed datasets, materializes a CPU copy via ``.detach().cpu().numpy()``. + tensor-backed datasets, materializes a read-only CPU copy via + ``.detach().cpu().numpy()``. ``flags.writeable=False`` so accidental + in-place writes raise instead of silently being lost (the copy is not + the tensor). """ array = getattr(self, "_array", None) if array is not None: return array - return self._tensor.detach().cpu().numpy() + arr = self._tensor.detach().cpu().numpy() + arr.flags.writeable = False + return arr def to(self, device) -> Self: - """Move the underlying tensor to ``device``. Raises if numpy-backed.""" + """Move the underlying tensor to ``device``. Raises if numpy-backed. + + ``device`` is normalized via :func:`quantem.core.config.validate_device` + so values like ``"cuda"``, ``0``, ``"cuda:0"``, ``torch.device("cuda:0")`` + all resolve to the same canonical device. + """ + from quantem.core import config tensor = getattr(self, "_tensor", None) if tensor is None: raise AttributeError( f"Cannot .to({device!r}) on numpy-backed Dataset '{self.name}'." ) - self._tensor = tensor.to(device) + dev, _ = config.validate_device(device) + self._tensor = tensor.to(dev) return self # --- Summaries --- diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index 48d3f737..004db427 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -181,6 +181,8 @@ def from_tensor( For cupy / jax arrays, wrap with ``torch.from_dlpack(arr)`` first. """ + # TODO: factor type + ndim checks into `ensure_valid_tensor(value, ndim=4)` + # in validators.py, matching `ensure_valid_array` pattern. Cuts bloat. if not isinstance(tensor, torch.Tensor): raise TypeError( f"from_tensor requires torch.Tensor, got {type(tensor).__name__}. " diff --git a/tests/datastructures/test_dataset.py b/tests/datastructures/test_dataset.py index 9c83262c..201fe92b 100644 --- a/tests/datastructures/test_dataset.py +++ b/tests/datastructures/test_dataset.py @@ -434,3 +434,21 @@ def test_api_errors(self, sample_dataset_2d): # Neither specified with pytest.raises(ValueError): sample_dataset_2d.fourier_resample() + + +class TestDatasetTorch: + """Tests for torch-backed Dataset (from_tensor path).""" + + def test_numpy_copy_is_readonly(self): + """``.numpy()`` on a tensor-backed dataset returns a read-only CPU copy + so writes raise instead of silently updating only the detached copy. + """ + import torch + from quantem.core.datastructures.dataset4dstem import Dataset4dstem + ds = Dataset4dstem.from_tensor(torch.zeros(2, 2, 2, 2)) + arr = ds.numpy() + assert arr.flags.writeable is False + with pytest.raises(ValueError, match="read-only"): + arr[0, 0, 0, 0] = 99.0 + + From 990f35d27c674b51dfc3e0ce8bfacadc236efbc8 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 28 May 2026 14:09:11 -0700 Subject: [PATCH 078/140] SO3Params switched to static methods. --- src/quantem/core/ml/models/so3params.py | 145 ++++++++++++++++-------- 1 file changed, 98 insertions(+), 47 deletions(-) diff --git a/src/quantem/core/ml/models/so3params.py b/src/quantem/core/ml/models/so3params.py index 82a4361a..cd55d0ac 100644 --- a/src/quantem/core/ml/models/so3params.py +++ b/src/quantem/core/ml/models/so3params.py @@ -32,6 +32,78 @@ def __init__(self, T: int, init: str = "random"): quats = self._init_quaternions(T, init) # (T, 4) self.quats = nn.Parameter(quats) + @staticmethod + def quat_to_rotmat(q: torch.Tensor) -> torch.Tensor: + """Unit quaternion (..., 4) [x, y, z, w] -> rotation matrix (..., 3, 3). + Assumes q is already normalized.""" + x, y, z, w = q.unbind(dim=-1) + xx, yy, zz = x * x, y * y, z * z + xy, xz, yz = x * y, x * z, y * z + wx, wy, wz = w * x, w * y, w * z + R = torch.stack( + [ + 1 - 2 * (yy + zz), 2 * (xy - wz), 2 * (xz + wy), + 2 * (xy + wz), 1 - 2 * (xx + zz), 2 * (yz - wx), + 2 * (xz - wy), 2 * (yz + wx), 1 - 2 * (xx + yy), + ], + dim=-1, + ).reshape(*q.shape[:-1], 3, 3) + return R + + @staticmethod + def rotmat_to_quat(R: torch.Tensor) -> torch.Tensor: + """Rotation matrix (..., 3, 3) -> unit quaternion (..., 4) [x, y, z, w]. + + Shepperd's method: build the four candidate quaternions, each dividing + by a different diagonal combination, then per-element pick the branch + with the largest denominator so we never divide by a near-zero number. + The naive trace-only formula blows up when trace ~ -1 (180deg rotations). + """ + m00, m01, m02 = R[..., 0, 0], R[..., 0, 1], R[..., 0, 2] + m10, m11, m12 = R[..., 1, 0], R[..., 1, 1], R[..., 1, 2] + m20, m21, m22 = R[..., 2, 0], R[..., 2, 1], R[..., 2, 2] + + # 4 * (component^2) for w, x, y, z respectively; these sum to 4. + t = torch.stack( + [ + 1.0 + m00 + m11 + m22, # 4 w^2 + 1.0 + m00 - m11 - m22, # 4 x^2 + 1.0 - m00 + m11 - m22, # 4 y^2 + 1.0 - m00 - m11 + m22, # 4 z^2 + ], + dim=-1, + ) # (..., 4) + + eps = torch.finfo(R.dtype).eps + S = 2.0 * torch.sqrt(t.clamp_min(eps)) # S[k] = 4 * |component_k| + S0, S1, S2, S3 = S.unbind(-1) + + # each candidate in [x, y, z, w] order + cand_w = torch.stack([(m21 - m12) / S0, (m02 - m20) / S0, (m10 - m01) / S0, 0.25 * S0], dim=-1) + cand_x = torch.stack([0.25 * S1, (m01 + m10) / S1, (m02 + m20) / S1, (m21 - m12) / S1], dim=-1) + cand_y = torch.stack([(m01 + m10) / S2, 0.25 * S2, (m12 + m21) / S2, (m02 - m20) / S2], dim=-1) + cand_z = torch.stack([(m02 + m20) / S3, (m12 + m21) / S3, 0.25 * S3, (m10 - m01) / S3], dim=-1) + + cands = torch.stack([cand_w, cand_x, cand_y, cand_z], dim=-2) # (..., 4, 4) + idx = t.argmax(dim=-1) # (...,) + idx = idx[..., None, None].expand(*idx.shape, 1, 4) # (..., 1, 4) + q = cands.gather(-2, idx).squeeze(-2) # (..., 4) + return F.normalize(q, p=2, dim=-1) + + def as_matrix(self) -> torch.Tensor: + return self.quat_to_rotmat(self.normalized()) + + @classmethod + def from_matrix(cls, R: torch.Tensor) -> "SO3ParamQuat": + """Initialize a bank close to the given rotations R (T, 3, 3).""" + obj = cls(R.shape[0], init="identity") + with torch.no_grad(): + obj.quats.copy_(cls.rotmat_to_quat(R)) + return obj + + def extra_repr(self) -> str: + return f"T={self.quats.shape[0]}" + # ------------------------------------------------------------------ # Initialisers # ------------------------------------------------------------------ @@ -73,41 +145,6 @@ def normalized(self) -> torch.Tensor: """Returns (T, 4) unit quaternions.""" return F.normalize(self.quats, p=2, dim=-1) - def as_matrix(self) -> torch.Tensor: - """ - Converts the T stored quaternions to (T, 3, 3) rotation matrices. - - Uses the standard formula; no trig, just multiplications. - """ - q = self.normalized() # (T, 4) [x, y, z, w] - x, y, z, w = q.unbind(dim=-1) # each (T,) - - # Precompute products - xx, yy, zz = x * x, y * y, z * z - xy, xz, yz = x * y, x * z, y * z - wx, wy, wz = w * x, w * y, w * z - - # Row-major: R[i,j] - R = torch.stack( - [ - 1 - 2 * (yy + zz), - 2 * (xy - wz), - 2 * (xz + wy), - 2 * (xy + wz), - 1 - 2 * (xx + zz), - 2 * (yz - wx), - 2 * (xz - wy), - 2 * (yz + wx), - 1 - 2 * (xx + yy), - ], - dim=-1, - ).reshape(-1, 3, 3) # (T, 3, 3) - - return R - - def extra_repr(self) -> str: - return f"T={self.quats.shape[0]}" - class SO3ParamR9SVD(nn.Module): """ @@ -121,21 +158,35 @@ class SO3ParamR9SVD(nn.Module): def __init__(self, T: int, init: Literal["random", "identity"] = "random"): super().__init__() if init == "random": - # Initialize near identity with small noise - M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) - M = M + 0.1 * torch.randn(T, 3, 3) + M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) + 0.1 * torch.randn(T, 3, 3) elif init == "identity": M = torch.eye(3).unsqueeze(0).repeat(T, 1, 1) else: raise ValueError(f"Unknown init '{init}'") - self.M = nn.Parameter(M) # (T, 3, 3) + self.M = nn.Parameter(M) + + @staticmethod + def rotmat_to_r9(R: torch.Tensor) -> torch.Tensor: + """Rotation matrix (..., 3, 3) -> R9. Identity embedding: any R in SO(3) + is a fixed point of the SVD projection, so this just stores R directly.""" + return R + + @staticmethod + def r9_to_rotmat(M: torch.Tensor) -> torch.Tensor: + """R9 (..., 3, 3) -> nearest SO(3) matrix via SVD+.""" + U, _, Vh = torch.linalg.svd(M) + d = torch.det(U @ Vh) + diag = torch.ones(*M.shape[:-2], 3, device=M.device, dtype=M.dtype) + diag[..., 2] = d + return U @ (diag.unsqueeze(-1) * Vh) def as_matrix(self) -> torch.Tensor: - """Projects each M to SO(3) via SVD. Returns (T, 3, 3).""" - - U, _, Vh = torch.linalg.svd(self.M) # U: (T,3,3), Vh: (T,3,3) - # Fix reflections: det(U Vh) must be +1 - d = torch.det(U @ Vh) # (T,) - diag = torch.ones(self.M.shape[0], 3, device=self.M.device, dtype=self.M.dtype) - diag[:, 2] = d # multiply last singular vector by sign - return U @ (diag.unsqueeze(-1) * Vh) # (T, 3, 3) + return self.r9_to_rotmat(self.M) + + @classmethod + def from_matrix(cls, R: torch.Tensor) -> "SO3ParamR9SVD": + """Initialize a bank close to given rotations R (T, 3, 3).""" + obj = cls(R.shape[0], init="identity") + with torch.no_grad(): + obj.M.copy_(cls.rotmat_to_r9(R)) + return obj \ No newline at end of file From c56994a529269d7fc713ee32e0859961f9a6f642 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 28 May 2026 14:14:12 -0700 Subject: [PATCH 079/140] Fixed optimizer_params using hidden variable in set_optimizer --- src/quantem/core/ml/optimizer_mixin.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index 55d013c9..b1fee891 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -618,11 +618,11 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: if opt_params is not None: self.optimizer_params = opt_params - if not self._optimizer_params: + if not self.optimizer_params: self._optimizer = None return - if isinstance(self._optimizer_params, OptimizerParams.NoneOptimizer): + if isinstance(self.optimizer_params, OptimizerParams.NoneOptimizer): self.remove_optimizer() return @@ -633,11 +633,11 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: for p in group["params"]: p.requires_grad_(True) # Figure out which optimizer class to use - if isinstance(self._optimizer_params, dict): + if isinstance(self.optimizer_params, dict): # Per-group case: all groups must agree on the optimizer class, # and per-group hyperparameters are already baked into each dict # by get_optimization_parameters(). - opt_specs = list(self._optimizer_params.values()) + opt_specs = list(self.optimizer_params.values()) if not opt_specs: self._optimizer = None return @@ -651,8 +651,8 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: self._optimizer = optimizer_cls(params) # type:ignore else: # Single-optimizer case: splat global hyperparameters - optimizer_cls = self._optimizer_class_for(self._optimizer_params) - self._optimizer = optimizer_cls(params, **self._optimizer_params.params()) + optimizer_cls = self._optimizer_class_for(self.optimizer_params) + self._optimizer = optimizer_cls(params, **self.optimizer_params.params()) def _optimizer_class_for(self, opt_params) -> type[torch.optim.Optimizer]: match opt_params: From 4b8ca472a0d6fc99980c60d50739782870250e0a Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 28 May 2026 14:19:02 -0700 Subject: [PATCH 080/140] Added more description to the ReconstructionContext --- src/quantem/tomography/tomography_context.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/quantem/tomography/tomography_context.py b/src/quantem/tomography/tomography_context.py index ef861651..d322287c 100644 --- a/src/quantem/tomography/tomography_context.py +++ b/src/quantem/tomography/tomography_context.py @@ -14,6 +14,13 @@ class ReconstructionContext(BaseContext): - Pixelated reads ".volume" - INR reads ".coords" and recomputes via the model. - TensorDecomp reads ".coords" and ".pred" (and ".all densities") + + Variable descriptions: + - volume: Reconstructed object (volume). + - coords: Used for INR reconstructions to provide the coordinates to the model. + - pred: Predicted values per coordinate position from the model. + - all_densities: Integrated densities per ray from the model. + - obj: Object model (INR, TensorDecomp, etc.). """ volume: Optional[torch.Tensor] = None From 1bc17392f199257e3737ff7aa81c4a35eac8dda4 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 28 May 2026 14:28:40 -0700 Subject: [PATCH 081/140] Standardized optimizer params with new normalization to always output dict[str, OptimizerType]. --- src/quantem/core/ml/optimizer_mixin.py | 29 +++++++++++++------------- 1 file changed, 15 insertions(+), 14 deletions(-) diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index b1fee891..37264538 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -553,7 +553,7 @@ def scheduler(self) -> "torch.optim.lr_scheduler.LRScheduler | None": return self._scheduler @property - def optimizer_params(self) -> OptimizerType | dict[str, OptimizerType]: + def optimizer_params(self) -> dict[str, OptimizerType]: """Get the optimizer parameters.""" return self._optimizer_params @@ -565,20 +565,21 @@ def optimizer_params( def _normalize_optimizer_params( self, params: OptimizerType | dict[str, Any] - ) -> OptimizerType | dict[str, OptimizerType]: - """Normalize input. Subclasses can override to validate keys.""" - # dict-of-OptimizerType form (PPLR) - if isinstance(params, dict) and not self._is_single_optimizer_dict(params): - return { - k: v if isinstance(v, OptimizerType) else OptimizerParams.parse_dict(d=v) - for k, v in params.items() - } - # Single optimizer form (with dict shorthand like {"name": "adam", "lr": 1e-3}) - if isinstance(params, dict): - params = OptimizerParams.parse_dict(d=params) - if not isinstance(params, OptimizerType): + ) -> dict[str, OptimizerType]: + """Normalize input to dict[str, OptimizerType]. Subclasses can override to validate keys.""" + # Single optimizer, already an OptimizerType + if isinstance(params, OptimizerType): + return {self.DEFAULT_OPTIMIZER_KEY: params} + if not isinstance(params, dict): raise TypeError(f"optimizer_params must be OptimizerType or dict, got {type(params)}") - return params + # Single optimizer as dict shorthand, e.g. {"name": "adam", "lr": 1e-3} + if self._is_single_optimizer_dict(params): + return {self.DEFAULT_OPTIMIZER_KEY: OptimizerParams.parse_dict(d=params)} + # dict-of-OptimizerType form (PPLR) + return { + k: v if isinstance(v, OptimizerType) else OptimizerParams.parse_dict(d=v) + for k, v in params.items() + } @staticmethod def _is_single_optimizer_dict(d: dict) -> bool: From 21944c406c804d565d37c956bd7b69d8faa34dde Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 28 May 2026 14:28:40 -0700 Subject: [PATCH 082/140] Standardized optimizer params with new normalization to always output dict[str, OptimizerType]. --- src/quantem/core/ml/optimizer_mixin.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index 37264538..937ef213 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -536,9 +536,9 @@ def __init__(self): """Initialize the optimizer mixin.""" self._optimizer = None self._scheduler = None - self._optimizer_params: OptimizerType | dict[str, OptimizerType] = ( - OptimizerParams.NoneOptimizer() - ) + self._optimizer_params: dict[str, OptimizerType] = { + self.DEFAULT_OPTIMIZER_KEY: OptimizerParams.NoneOptimizer() + } self._scheduler_params: SchedulerType = SchedulerParams.NoneScheduler() # Don't call super().__init__() in mixin classes to avoid MRO issues From e11e49e55c8c290d709cdd5cb717d7eddcf81f7d Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 28 May 2026 16:10:21 -0700 Subject: [PATCH 083/140] Fixed some bugs with DEFAULT_OPTIMIZER_KEY not being instantiated in optimizer_mixin.py --- src/quantem/core/ml/constraints.py | 3 ++- src/quantem/core/ml/optimizer_mixin.py | 1 + 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/quantem/core/ml/constraints.py b/src/quantem/core/ml/constraints.py index fea1d309..590da4cb 100644 --- a/src/quantem/core/ml/constraints.py +++ b/src/quantem/core/ml/constraints.py @@ -7,7 +7,6 @@ import torch from numpy.typing import NDArray -T_ctx = TypeVar("T_ctx", bound=BaseContext) @dataclass class BaseContext(ABC): @@ -16,6 +15,8 @@ class BaseContext(ABC): """ pass +T_ctx = TypeVar("T_ctx", bound=BaseContext) + @dataclass(slots=False) class Constraints(ABC): """ diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index 937ef213..f970a859 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -531,6 +531,7 @@ class OptimizerMixin: """ DEFAULT_OPTIMIZER_TYPE = "adamw" + DEFAULT_OPTIMIZER_KEY = "default" def __init__(self): """Initialize the optimizer mixin.""" From b2e9e158d39dd7f2c38bc6fda5361b9e6d275c8a Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 28 May 2026 17:36:35 -0700 Subject: [PATCH 084/140] Working version, standardized optimizer_mixin.py --- src/quantem/core/ml/OPTIMIZER_PARAMS_FLOW.md | 221 ++++++++++++ src/quantem/core/ml/optimizer_mixin.py | 21 +- src/quantem/core/ml/optimizer_mixin_fix.html | 216 ++++++++++++ .../core/ml/optimizer_mixin_review.html | 319 ++++++++++++++++++ .../core/ml/optimizer_refactor_incident.html | 266 +++++++++++++++ 5 files changed, 1030 insertions(+), 13 deletions(-) create mode 100644 src/quantem/core/ml/OPTIMIZER_PARAMS_FLOW.md create mode 100644 src/quantem/core/ml/optimizer_mixin_fix.html create mode 100644 src/quantem/core/ml/optimizer_mixin_review.html create mode 100644 src/quantem/core/ml/optimizer_refactor_incident.html diff --git a/src/quantem/core/ml/OPTIMIZER_PARAMS_FLOW.md b/src/quantem/core/ml/OPTIMIZER_PARAMS_FLOW.md new file mode 100644 index 00000000..e1819034 --- /dev/null +++ b/src/quantem/core/ml/OPTIMIZER_PARAMS_FLOW.md @@ -0,0 +1,221 @@ +# Optimizer params: how inputs get normalized + +This document traces what happens to `optimizer_params` from the moment a user +passes them into `reconstruct(...)` to the moment a real `torch.optim.Optimizer` +is built. As of commit `1bc1739` the design invariant is: + +> **At the model level, `_optimizer_params` is *always* a `dict[str, OptimizerType]`.** + +Understanding the two normalization layers (container level → model level) is the +key to reading this code. + +--- + +## 1. The vocabulary + +| Thing | What it is | Where | +|---|---|---| +| `OptimizerType` | Union of the dataclasses `Adam`, `AdamW`, `SGD`, `NoneOptimizer` | `optimizer_mixin.py` (`OptimizerType = Adam \| AdamW \| SGD \| NoneOptimizer`) | +| `OptimizerParams.` | The individual dataclasses; each carries hyperparameters and a `.params()` method that returns them as a `dict` for torch | `optimizer_mixin.py` | +| `NoneOptimizer` | Sentinel meaning "do not optimize this thing". `.params()` returns `{}` | `optimizer_mixin.py:174` | +| `DEFAULT_OPTIMIZER_KEY` | `"default"` — the key used when a single optimizer is wrapped into a dict | `optimizer_mixin.py:534` | +| `OptimizerMixin` | Mixin inherited by each model (`obj_model`, `probe_model`, `dset`). Owns `_optimizer_params`, `set_optimizer`, etc. | `optimizer_mixin.py:527` | +| `PtychographyOpt` | The *container*. Holds the three models and exposes a combined `optimizer_params` | `ptychography_opt.py:20` | + +There are **two objects** that both have a property called `optimizer_params`, +and they mean different things: + +- **Container** (`PtychographyOpt` / tomography equivalent): a dict keyed by + *which model* — `"object"`, `"probe"`, `"dataset"`. +- **Model** (`OptimizerMixin`): a dict keyed by *parameter group* — normally just + the single key `"default"`. + +So a fully-resolved structure is **nested**: + +``` +container.optimizer_params + = {"object": {"default": Adam(lr=5e-3)}, + "probe": {"default": Adam(lr=1e-3)}, + "dataset": {"default": NoneOptimizer()}} + ^^^^^^^^ ^^^^^^^^^ ^^^^^^^^^^^^^^^ + model key group key OptimizerType +``` + +--- + +## 2. Accepted input shapes + +A user can hand the container any of these: + +```python +# (a) list/tuple of model keys -> use all defaults +ptycho.optimizer_params = ["object", "probe"] + +# (b) dict, value = OptimizerType dataclass +ptycho.optimizer_params = {"object": OptimizerParams.Adam(lr=5e-3)} + +# (c) dict, value = shorthand dict (name/type + hyperparams) +ptycho.optimizer_params = {"object": {"name": "adam", "lr": 5e-3}} + +# (d) dict, value = empty dict -> use default optimizer + default lr for that key +ptycho.optimizer_params = {"object": {}} +``` + +--- + +## 3. Layer 1 — container normalization + +`PtychographyOpt.optimizer_params` **setter** (`ptychography_opt.py:56`): + +``` +list/tuple ──► {k: {} for k in list} # (a) becomes (d)-style +for each (key, value): + value is OptimizerType ───────────────► pass through unchanged + value is dict and empty ──────────────► replace(DEFAULT_OPTIMIZER_TYPE, + lr=_get_default_lr(key)) + value is dict and non-empty ──────────► inject "name" if missing, + inject "lr" if missing + else ─────────────────────────────────► TypeError + │ + └─► dispatch to the matching model: + "object" -> self.obj_model.optimizer_params = value + "probe" -> self.probe_model.optimizer_params = value + "dataset" -> self.dset.optimizer_params = value +``` + +Key points: + +- `_get_default_lr(key)` supplies a sensible LR per model + (`object` ≈ 5e-3, `probe`/`dataset` ≈ 1e-3) when the user omitted one. +- The container does **not** build torch optimizers. It just fills defaults and + forwards each value down to the relevant model's setter. +- Any model key *not* mentioned by the user keeps whatever it had — by default + `{"default": NoneOptimizer()}` (i.e. "not optimized"). + +--- + +## 4. Layer 2 — model normalization + +Each model's `optimizer_params` **setter** calls +`OptimizerMixin._normalize_optimizer_params` (`optimizer_mixin.py:567`). This is +the function that guarantees the `dict[str, OptimizerType]` invariant: + +``` +_normalize_optimizer_params(params): + + params is an OptimizerType (dataclass) + ──► {"default": params} + + params is NOT a dict + ──► TypeError + + params is a dict AND _is_single_optimizer_dict(params) # has "name" or "type" + ──► {"default": OptimizerParams.parse_dict(params)} + + otherwise (dict-of-OptimizerType, the "PPLR" form) + ──► {k: (v if v is OptimizerType else parse_dict(v)) + for k, v in params.items()} +``` + +`_is_single_optimizer_dict(d)` is simply `"type" in d or "name" in d` +(`optimizer_mixin.py:585`). + +### `parse_dict` — shorthand → dataclass + +`OptimizerParams.parse_dict` (`optimizer_mixin.py:192`) maps a shorthand dict to +the concrete dataclass: + +``` +{"name"/"type": ...} pop the name, lowercase it, then: + "adam" -> OptimizerParams.Adam(**rest) + "adamw" -> OptimizerParams.AdamW(**rest) + "sgd" -> OptimizerParams.SGD(**rest) + "none" -> OptimizerParams.NoneOptimizer() + else -> ValueError +``` + +### Idempotency note + +When the container forwards an already-resolved value like `{"default": Adam(lr=5e-3)}` +to a model setter, it has no `"name"`/`"type"` key, so it takes the *PPLR branch* +and is kept as-is (`Adam` is already an `OptimizerType`). So re-normalizing a +normalized dict is a no-op. Good. + +--- + +## 5. Building the torch optimizer + +`OptimizerMixin.set_optimizer` (`optimizer_mixin.py:614`) is where the normalized +dict becomes a real optimizer. Conceptually it should: + +1. Look at the values of the `dict[str, OptimizerType]`. +2. Drop / handle `NoneOptimizer` sentinels (→ "no optimizer for this"). +3. Confirm the remaining specs agree on an optimizer *class*. +4. Pull parameter groups from `get_optimization_parameters()` (a `list[dict]`, + each `{"params": [...]}`). +5. Construct `optimizer_cls(param_groups, **hyperparameters)`. + +`_optimizer_class_for` (`optimizer_mixin.py:659`) maps a spec dataclass to a torch +class via a `match`: + +``` +Adam() -> torch.optim.Adam +AdamW() -> torch.optim.AdamW +SGD() -> torch.optim.SGD +_ -> NotImplementedError # <-- NoneOptimizer lands here +``` + +### The reset path (where the current crash lives) + +`reconstruct(reset=True, ...)` calls `reset_recon()` **before** applying the +user's `optimizer_params` (`ptychography.py:181` vs `:185`). `reset_recon` calls +each model's `reset_optimizer()` → `set_optimizer(self._optimizer_params)`. At +that moment `_optimizer_params` is still the default `{"default": NoneOptimizer()}`. + +``` +reconstruct(reset=True, optimizer_params=opt_params) + ├─ reset_recon() # opt_params NOT applied yet + │ └─ obj_model.reset_optimizer() + │ └─ set_optimizer({"default": NoneOptimizer()}) + │ └─ _optimizer_class_for(NoneOptimizer()) -> NotImplementedError + └─ (never reached) self.optimizer_params = opt_params; set_optimizers() +``` + +--- + +## 6. Where the value flows at recon time + +Once past reset, the normal value flow is: + +``` +reconstruct(optimizer_params={"object": {"lr": 5e-3}, ...}) + │ + ├─ container.optimizer_params = {...} # Layer 1: fill defaults, dispatch + │ └─ obj_model.optimizer_params = {"name":"adamw","lr":5e-3} + │ └─ _normalize_optimizer_params -> {"default": AdamW(lr=5e-3)} # Layer 2 + │ + └─ container.set_optimizers() + for key, params in container.optimizer_params.items(): # nested dict + model.set_optimizer(params) # params = {"default": AdamW(lr=5e-3)} + └─ build torch.optim.AdamW(param_groups, lr=5e-3, ...) +``` + +`container.set_optimizers()` iterates the **container getter**, which returns the +nested `{"object": {"default": ...}, ...}` structure, and hands each inner dict to +the corresponding model's `set_optimizer`. + +--- + +## 7. Quick reference — invariants to keep in mind + +- A **model's** `_optimizer_params` is always `dict[str, OptimizerType]`, normally + one key: `"default"`. +- A **container's** `optimizer_params` is `dict[str, dict[str, OptimizerType]]`, + keyed by model name (`"object"`/`"probe"`/`"dataset"`). +- `NoneOptimizer` is a first-class `OptimizerType` meaning "skip". Anything that + consumes the dict must treat it specially, because `_optimizer_class_for` has no + case for it. +- `.params()` on a spec dataclass returns the kwargs torch needs (`lr`, etc.); + `NoneOptimizer.params()` returns `{}`. +- `get_optimization_parameters()` returns parameter *groups* (`[{"params": [...]}]`) + and currently carries **no** per-group hyperparameters. diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index f970a859..8c095d39 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -624,9 +624,6 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: self._optimizer = None return - if isinstance(self.optimizer_params, OptimizerParams.NoneOptimizer): - self.remove_optimizer() - return params = self.get_optimization_parameters() # always list[dict] @@ -634,14 +631,17 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: for group in params: for p in group["params"]: p.requires_grad_(True) - # Figure out which optimizer class to use + # Figure out which optimizer class to use if isinstance(self.optimizer_params, dict): # Per-group case: all groups must agree on the optimizer class, # and per-group hyperparameters are already baked into each dict # by get_optimization_parameters(). - opt_specs = list(self.optimizer_params.values()) + opt_specs = [ + spec for spec in self.optimizer_params.values() + if not isinstance(spec, OptimizerParams.NoneOptimizer) + ] if not opt_specs: - self._optimizer = None + self.remove_optimizer() return optimizer_cls = self._optimizer_class_for(opt_specs[0]) for spec in opt_specs[1:]: @@ -650,12 +650,7 @@ def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: f"All parameter groups must use the same optimizer type, " f"got {type(opt_specs[0]).__name__} and {type(spec).__name__}" ) - self._optimizer = optimizer_cls(params) # type:ignore - else: - # Single-optimizer case: splat global hyperparameters - optimizer_cls = self._optimizer_class_for(self.optimizer_params) - self._optimizer = optimizer_cls(params, **self.optimizer_params.params()) - + self._optimizer = optimizer_cls(params, **opt_specs[0].params()) def _optimizer_class_for(self, opt_params) -> type[torch.optim.Optimizer]: match opt_params: case OptimizerParams.Adam(): @@ -744,7 +739,7 @@ def get_current_lr(self) -> float: def remove_optimizer(self) -> None: """Remove the optimizer and scheduler.""" self._optimizer = None - self._optimizer_params = OptimizerParams.NoneOptimizer() + self._optimizer_params = {self.DEFAULT_OPTIMIZER_KEY: OptimizerParams.NoneOptimizer()} self._scheduler = None self._scheduler_params = SchedulerParams.NoneScheduler() diff --git a/src/quantem/core/ml/optimizer_mixin_fix.html b/src/quantem/core/ml/optimizer_mixin_fix.html new file mode 100644 index 00000000..3bb7c365 --- /dev/null +++ b/src/quantem/core/ml/optimizer_mixin_fix.html @@ -0,0 +1,216 @@ + + + + + +OptimizerMixin — minimal fixes to complete the dict[str, OptimizerType] standardization + + + +
+ +
+

Completing the dict[str, OptimizerType] standardization

+

Minimal, surgical fixes that keep your standardization goal intact and resolve the + Ptychography breakage.

+
+ FILE: src/quantem/core/ml/optimizer_mixin.py  ·  + SCOPE: consumer-side only  ·  + RISK: low, localized +
+
+ +

1. Diagnosis in one paragraph

+

Your goal — normalize everything to dict[str, OptimizerType] — is correct + and worth keeping. The standardization did not break Ptychography on its own. The breakage came + from a consumer that was never migrated to the new contract: + set_optimizer. It still branches on the old union shape (a bare + OptimizerType or a dict). After normalization always returns a dict, the two + branches that handled the bare-type cases became unreachable, and the surviving dict branch was + only a partial implementation — it never handled the NoneOptimizer sentinel and never + forwarded hyperparameters. The fix is therefore not to revert the standardization, + but to make that one dict branch self-sufficient.

+ +
+
Why your change was necessary but not sufficient
+

A return type is a contract. Narrowing it from a union to a single + shape obligates every consumer that pattern-matches on the old shape to be updated in the same + change. The producer was migrated; one consumer was not.

+
+ +

2. The two concrete symptoms

+ + + + + + + + + + +
SymptomRoot cause in set_optimizer
Crash: NotImplementedError: Unknown optimizer type: NoneOptimizer()The dict branch passes a NoneOptimizer spec to + _optimizer_class_for, which has no case for it. The old guard that caught this + (isinstance(..., NoneOptimizer)) only matches a bare sentinel and is now + unreachable.
Silent: configured lr ignoredThe dict branch builds optimizer_cls(params) with no kwargs. The old branch + that splatted **optimizer_params.params() is the now-unreachable + else.
+ +

3. Recommended minimal change set

+

Three changes, in priority order. REQUIRED alone resolves the + crash and the silent lr bug.

+ +

REQUIREDMake the dict branch self-sufficient · ~6 lines, one method

+

Filter out NoneOptimizer sentinels; if none remain, there is nothing to optimize. + Otherwise build the optimizer and forward the spec’s hyperparameters. This is the + smallest change that honors the new dict-only contract.

+
        if isinstance(self.optimizer_params, dict):
+-           opt_specs = list(self.optimizer_params.values())
+-           if not opt_specs:
+-               self._optimizer = None
+-               return
++           opt_specs = [
++               spec for spec in self.optimizer_params.values()
++               if not isinstance(spec, OptimizerParams.NoneOptimizer)
++           ]
++           if not opt_specs:
++               self.remove_optimizer()
++               return
+            optimizer_cls = self._optimizer_class_for(opt_specs[0])
+            for spec in opt_specs[1:]:
+                if type(spec) is not type(opt_specs[0]):
+                    raise ValueError(...)
+-           self._optimizer = optimizer_cls(params)  # type:ignore
++           self._optimizer = optimizer_cls(params, **opt_specs[0].params())
+
+
What this buys you
+

The default {"default": NoneOptimizer()} now filters to + an empty list → remove_optimizer() → clean no-op (this is the path + reset_recon() walks). A real {"default": Adam(lr=5e-3)} now builds + Adam(params, lr=5e-3, …) with your hyperparameters restored.

+
+
+
Note on PPLR
+

This splats opt_specs[0]’s hyperparameters across all + parameter groups. That is correct today because every model returns a single param group from + get_optimization_parameters(). True per-group LRs are a separate, larger piece of + work — see §5.

+
+ +

RECOMMENDEDKeep remove_optimizer on-contract · 1 line

+

It currently stores a bare sentinel, breaking the “always a dict” invariant. It works + only because the value gets re-normalized on the next set. Store the dict form to keep the + invariant true end-to-end.

+
    def remove_optimizer(self) -> None:
+        self._optimizer = None
+-       self._optimizer_params = OptimizerParams.NoneOptimizer()
++       self._optimizer_params = {self.DEFAULT_OPTIMIZER_KEY: OptimizerParams.NoneOptimizer()}
+        self._scheduler = None
+        self._scheduler_params = SchedulerParams.NoneScheduler()
+ +

OPTIONALDelete the now-dead branches · removes ~7 lines

+

Purely cosmetic, but it removes the misleading code that caused the confusion. With the dict + contract guaranteed, the bare-NoneOptimizer guard and the else branch can + never run. Removing them makes set_optimizer a single, honest path.

+
-       if isinstance(self.optimizer_params, OptimizerParams.NoneOptimizer):
+-           self.remove_optimizer()
+-           return
+        ...
+-       else:
+-           optimizer_cls = self._optimizer_class_for(self.optimizer_params)
+-           self._optimizer = optimizer_cls(params, **self.optimizer_params.params())
+

If you keep these, no harm — they’re dead, not wrong. Removing them is about + readability, not correctness.

+ +

4. Optional: align the container getters

+

OPTIONAL In PtychographyOpt.optimizer_params (and the + tomography equivalent) the filter if not isinstance(params, NoneOptimizer) no longer + fires, because params is now a dict. After the REQUIRED fix this is harmless — a + disabled model simply ends up with no optimizer — but if you want the getter to exclude disabled + models, check the inner specs instead.

+
-           if not isinstance(params, OptimizerParams.NoneOptimizer)
++           if any(not isinstance(s, OptimizerParams.NoneOptimizer) for s in params.values())
+ +

5. What to leave for later (don’t scope-creep)

+
    +
  • Real per-parameter LRs (PPLR). The comment claiming hyperparameters are “baked into + each dict by get_optimization_parameters()” is aspirational — the implementations + return [{"params": params}] with no lr. Either implement keyed param + groups or update the comment. Not needed to fix the break.
  • +
  • Collapsing the three “no optimizer” spellings (empty dict / NoneOptimizer / + _optimizer = None) into one. A nice tidy-up, but orthogonal to this incident.
  • +
+ +

6. Verification checklist

+ + + + + + + + + + +
StepExpected
ptycho.reconstruct(num_iters=1, reset=True, optimizer_params={"object": {"lr": 5e-3}})No NotImplementedError; runs.
Inspect ptycho.obj_model.optimizer.param_groups[0]["lr"]Equals 5e-3, not torch’s default.
A model left out of optimizer_paramshas_optimizer() is False; not stepped.
Re-run with reset=TrueDefault NoneOptimizer filters cleanly; no crash.
+ +
+
Bottom line
+

Keep your standardization. Apply the one REQUIRED change (and ideally + the one-line RECOMMENDED change). That completes the migration the type-narrowing started, with a + change set small enough to read in a single diff.

+
+ +

+ Read-only proposal · no source files modified · + companions: optimizer_mixin_review.html · optimizer_refactor_incident.html · OPTIMIZER_PARAMS_FLOW.md +

+ +
+ + diff --git a/src/quantem/core/ml/optimizer_mixin_review.html b/src/quantem/core/ml/optimizer_mixin_review.html new file mode 100644 index 00000000..1e205644 --- /dev/null +++ b/src/quantem/core/ml/optimizer_mixin_review.html @@ -0,0 +1,319 @@ + + + + + +OptimizerMixin — a friendly post-mortem & cleanup wishlist + + + +
+ +
+ Code review · ml/optimizer_mixin.py +

OptimizerMixin: a friendly post-mortem 🕵️

+

Why NoneOptimizer() blew up your ptycho run, and how to make this class + a joy to read again. No code was harmed in the making of this document.

+ +
+ +

🔪 The whodunit (in one breath)

+

+ A refactor decreed: “optimizer params shall always be a + dict[str, OptimizerType].” The normalizer obeyed. But + set_optimizer never got the memo — it still has two branches written for the + old world where a bare OptimizerType could walk in the door. Those + branches are now unreachable corpses, and every call gets funneled into the one dict branch + that doesn’t know what to do with a NoneOptimizer. +

+ +
+
💥 The crash
+

reconstruct(reset=True) calls reset_recon() + before your optimizer_params are applied. So set_optimizer + runs against the default {"default": NoneOptimizer()}, falls into the dict branch, + and hands a NoneOptimizer to _optimizer_class_for — which has no + case for it → NotImplementedError.

+
+ +
# the dead giveaway in set_optimizer (current)
+if isinstance(self.optimizer_params, OptimizerParams.NoneOptimizer):  ← never True; params is always a dict now
+    self.remove_optimizer()
+    return
+...
+if isinstance(self.optimizer_params, dict):                          # ← always taken
+    opt_specs = list(self.optimizer_params.values())             # [NoneOptimizer()]
+    optimizer_cls = self._optimizer_class_for(opt_specs[0])     ← 💥 NotImplementedError
+    ...
+    self._optimizer = optimizer_cls(params)                       ← also: no lr is ever passed!
+else:
+    # the branch that actually splatted hyperparameters... now unreachable 🪦
+    self._optimizer = optimizer_cls(params, **self.optimizer_params.params())
+ +
+
🐛 Bonus silent bug
+

Even after the crash is fixed, the dict branch builds + optimizer_cls(params) with no hyperparameters. A code comment + promises they’re “baked into each dict by get_optimization_parameters()” — but all + three implementations just return [{"params": params}] with no + lr. So your carefully chosen learning rate would silently become torch’s + default. The comment is, regrettably, fan fiction.

+
+ +

🌊 The flow, at a glance

+

Two objects both expose optimizer_params, and they mean different things. That’s + the single most confusing thing about this code, so let’s name it loudly:

+ + + + + + + + + + + + + +
LevelKeyed byExample value
Container
(PtychographyOpt)
which model
"object"/"probe"/"dataset"
{"object": {"default": Adam(lr=5e-3)}}
Model
(OptimizerMixin)
which param group
usually just "default"
{"default": Adam(lr=5e-3)}
+ +
user input ──► PtychographyOpt.optimizer_params setter   # Layer 1: fill defaults, dispatch per model
+                 │   fills "name"/"lr" defaults via _get_default_lr()
+                 └─► model.optimizer_params setter             # Layer 2: normalize to dict[str, OptimizerType]
+                       └─► _normalize_optimizer_params()
+                             OptimizerType        ──► {"default": it}
+                             {"name"/"type": ...} ──► {"default": parse_dict(it)}
+                             {k: OptimizerType}   ──► kept (PPLR form)
+                                  │
+reconstruct() ──► set_optimizers() ──► for each model: set_optimizer({"default": Adam(lr=5e-3)})
+                                                          └─► torch.optim.Adam(param_groups, lr=5e-3)
+ +

🧹 Five ways to make this a joy to read

+ +

1Make the invariant real — delete the dead branches

+

If optimizer_params is always a dict, then set_optimizer + should have one path: filter out the NoneOptimizer sentinels, agree + on a class, and splat hyperparameters. No else, no zombie isinstance.

+ +
+
+

✗ Before — 3 branches, 2 of them dead

+
if isinstance(p, NoneOptimizer):  # dead
+    remove_optimizer(); return
+...
+if isinstance(p, dict):
+    specs = list(p.values())
+    cls = _optimizer_class_for(specs[0])  # 💥
+    self._optimizer = cls(params)       # no lr
+else:                            # dead
+    cls = _optimizer_class_for(p)
+    self._optimizer = cls(params, **p.params())
+
+
+

✓ After — one honest path

+
# params is always dict[str, OptimizerType]
+active = [s for s in p.values()
+          if not isinstance(s, NoneOptimizer)]
+if not active:
+    self.remove_optimizer(); return
+
+self._assert_same_class(active)
+cls = self._optimizer_class_for(active[0])
+groups = self.get_optimization_parameters()
+self._optimizer = cls(groups, **active[0].params())  # lr restored ✓
+
+
+ +

2Give NoneOptimizer a home in the match

+

The sentinel is a first-class OptimizerType, so the place that maps specs to + torch classes should acknowledge it instead of letting it fall into case _ and + explode. A tiny is_none() helper or an explicit case makes the intent obvious.

+
match opt_params:
+    case OptimizerParams.Adam():  return torch.optim.Adam
+    case OptimizerParams.AdamW(): return torch.optim.AdamW
+    case OptimizerParams.SGD():   return torch.optim.SGD
+    case OptimizerParams.NoneOptimizer():                          # ← speak its name
+        raise ValueError("NoneOptimizer has no torch class; filter it out before calling")
+    case _: raise NotImplementedError(...)
+ +

3Keep remove_optimizer faithful to the invariant

+

Right now it resets _optimizer_params to a bare NoneOptimizer() + — violating the “always a dict” rule it works almost everywhere thanks to re-normalization, but + it’s a landmine. Store the dict form so the invariant holds end-to-end.

+
def remove_optimizer(self):
+    self._optimizer = None
+    self._optimizer_params = OptimizerParams.NoneOptimizer()           # bare → breaks invariant
+    self._optimizer_params = {self.DEFAULT_OPTIMIZER_KEY: OptimizerParams.NoneOptimizer()}
+    self._scheduler = None
+    self._scheduler_params = SchedulerParams.NoneScheduler()
+ +

4Pick one way to say “don’t optimize this”

+

Today there are three: an empty dict (if not self.optimizer_params), + the NoneOptimizer sentinel, and self._optimizer = None. Three spellings of + one idea means every reader has to hold all three in their head. Commit to the sentinel as the + single source of truth, and let has_optimizer() be the one public question.

+
+
💡 Rule of thumb
+

“No optimizer” = NoneOptimizer in the params, + None in self._optimizer. Everything else (empty dicts, None + inputs) gets normalized into that single shape at the boundary, once.

+
+ +

5Fix the container getters’ dead filters (and the lying comment)

+

Both PtychographyOpt and the tomography container filter with + if not isinstance(params, NoneOptimizer) — but params is now a + dict, so the filter never fires and disabled models sneak back into the loop. Either + filter on the inner spec, or drop the filter and lean on has_optimizer(). And while + you’re there: either make get_optimization_parameters() actually bake per-group + hyperparameters (real PPLR) or delete the comment that says it does.

+
# container getter, today — dead filter
+if not isinstance(params, OptimizerParams.NoneOptimizer)   # params is a dict → always passes
+
+# option A: check the inner specs
+if any(not isinstance(s, NoneOptimizer) for s in params.values())   # ✓
+ +
+
🎯 The big picture
+

There’s a clean seam hiding here: separate what to + optimize (parameter groups, from the model) from how (optimizer specs, from the + user). If get_optimization_parameters() returned groups keyed the same way as the + specs dict, true per-parameter learning rates would fall out naturally — and + set_optimizer would shrink to “zip specs with groups, build one optimizer.” That’s + the refactor that turns this from “works if you don’t poke it” into “obviously + correct.”

+
+ +

📋 Scorecard

+ + + + + + + + + + + + + + + + + +
TopicStateOne-line take
Normalization (Layer 1 & 2)SolidThe _normalize_optimizer_params logic is actually nice and clear.
set_optimizer branchingBrokenTwo dead branches; the live one crashes on the default state.
Hyperparameter passingBrokenlr silently dropped; comment claims otherwise.
“No optimizer” representationMuddyThree spellings of one concept.
Container gettersStaleDead isinstance filters left over from the bare-type era.
+ + + +
+ + diff --git a/src/quantem/core/ml/optimizer_refactor_incident.html b/src/quantem/core/ml/optimizer_refactor_incident.html new file mode 100644 index 00000000..89d4c762 --- /dev/null +++ b/src/quantem/core/ml/optimizer_refactor_incident.html @@ -0,0 +1,266 @@ + + + + + +The Great Type Standardization — an incident report + + + +
+ + Incident · Post-Mortem +
+

The Great Type Standardization
that quietly cut the pipes

+
How changing one return type from + OptimizerType | dict[str, OptimizerType] to just + dict[str, OptimizerType] took out Ptychography.
+
+ FILE: src/quantem/core/ml/optimizer_mixin.py  ·  + COMMIT: 1bc1739  ·  + SYMPTOM: NotImplementedError: Unknown optimizer type: NoneOptimizer() +
+
+ +
+ TL;DR — The refactor changed what the producer + (_normalize_optimizer_params) hands out, but not what the consumer + (set_optimizer) was built to receive. A return type isn’t just a label — it’s a + contract about the shape of a value, and three different places had hand-rolled + branches that pattern-matched on the old shape. When the shape changed, two branches + became unreachable and the third — never fully finished — became the only road. It couldn’t carry + a NoneOptimizer, and it dropped your learning rate on the floor. +
+ +

Act I — The good intentionOne type to rule them all

+

Someone looked at this signature and felt a totally reasonable itch:

+
+
+

Before

+
def optimizer_params(self) ->
+    OptimizerType | dict[str, OptimizerType]:
+    # could be a bare dataclass...
+    # ...or a dict of them. Ugh, which is it?
+    return self._optimizer_params
+
+
+

After — “let’s standardize”

+
def optimizer_params(self) ->
+    dict[str, OptimizerType]:
+    # always a dict now. cleaner!
+    return self._optimizer_params
+
+
+

The union type A | B is genuinely annoying: every reader, and every consumer, has + to ask “ok, but which one is it this time?” Collapsing it to a single + shape is the right instinct. The normalizer was dutifully rewritten so that everything — + a bare Adam(), a {"name": "adam"} shorthand, a list of keys — comes out + as a tidy dict[str, OptimizerType].

+ +
+
What went right
+

The normalization itself is clean and correct. If you only read + _normalize_optimizer_params, the refactor looks like an unambiguous win.

+
+ +

Act II — The unspoken contractA return type is a promise to strangers

+

Here’s the thing the type hint hides: that value doesn’t stay home. It flows downstream into + set_optimizer, which — because Python has no real runtime types — does its own + hand-rolled type dispatch with isinstance and an else:

+ +
def set_optimizer(self, opt_params):
+    ...
+    if isinstance(self.optimizer_params, OptimizerParams.NoneOptimizer):   # arm ➊
+        self.remove_optimizer(); return
+
+    if isinstance(self.optimizer_params, dict):                          # arm ➋
+        opt_specs = list(self.optimizer_params.values())
+        cls = self._optimizer_class_for(opt_specs[0])
+        self._optimizer = cls(params)
+    else:                                                                # arm ➌
+        cls = self._optimizer_class_for(self.optimizer_params)
+        self._optimizer = cls(params, **self.optimizer_params.params())
+ +

Those three arms were designed for the old contract, where + optimizer_params could be either a bare dataclass or a dict. Each arm had a + job:

+
    +
  • handle a bare NoneOptimizer sentinel → “turn the optimizer off.”
  • +
  • handle the dict / per-parameter case.
  • +
  • handle a bare optimizer dataclass → build it and splat its hyperparameters + (**params(), i.e. your lr).
  • +
+ +
Change the shape of the water, and pipes cut for the old shape stop carrying it — + even though nothing looks broken at the joint.
+ +

Act III — The reachability collapseTwo arms die, one inherits everything

+

Once the producer always returns a dict, watch what happens to the three arms:

+ + + + + + + + + + + + + + + + + + + + + + + + +
ArmMatches when…Old contractNew contractIts old job now…
bare NoneOptimizervalue is a bare sentinelreachableDEAD…nobody turns the optimizer off anymore
isinstance(dict)value is a dictreachableALWAYS…inherits ➊ and ➌’s jobs but does neither
the elsevalue is a bare dataclassreachableDEAD…the **params() splat (your lr!) is gone
+ +

So every call now lands in arm ➋. And arm ➋ was only ever a partial + implementation — it builds cls(params) and trusts that the rest will sort itself out. + But it never learned the two jobs it just inherited:

+ +
+
Failure 1 · the crash you saw
+

Arm ➋ pulls opt_specs[0] and asks + _optimizer_class_for for a torch class. When that spec is a NoneOptimizer + (the default state of every model), the match falls through to + case _NotImplementedError. Arm ➊ used to catch this; arm ➊ is now + dead.

+
+
+
Failure 2 · the silent one
+

Arm ➋ builds cls(params) with no + hyperparameters. Arm ➌ used to splat **self.optimizer_params.params() — + that’s where your lr came from. With ➌ dead, a perfectly valid Adam(lr=5e-3) + silently becomes Adam() at torch’s default LR. No error. Just wrong.

+
+ +

Act IV — Why Python smiled and said nothing

+

If types were enforced, the compiler would have screamed: “arm ➊ and arm ➌ can never + match a dict[str, OptimizerType] — delete them or fix them.” But in Python:

+
    +
  • Type hints are decorative. Changing -> dict[...] changes + documentation, not behavior. Nothing re-checked the consumers.
  • +
  • A branch that never matches doesn’t raise — it just silently never runs. + Dead code is invisible until you go looking for it.
  • +
  • The one surviving arm happened to not crash on the common happy path (pass an + Adam, get an optimizer — just at the wrong LR), so casual testing looked fine.
  • +
+ +
+
Why it detonated on reset=True specifically
+

reconstruct(reset=True, optimizer_params=…) calls + reset_recon() before it applies your params. At that instant every + model still holds its factory default — {"default": NoneOptimizer()}. So arm ➋ gets a + NoneOptimizer on the very first thing it touches (obj_model) and dies + immediately. The crash isn’t in your config; it’s baked into the default state the reset path + walks through.

+
+ +

Act V — The moralStandardizing a type is a migration, not an edit

+

“Just change the return type to dict[str, OptimizerType]felt like a + one-line cleanup. But the return type was load-bearing: three consumer branches structurally + depended on the old union. Changing the producer without migrating those consumers left the system + in a half-converted state — new shape coming out, old shape expected downstream.

+ +
+
+

What was done

+

✅ Producer (_normalize_optimizer_params) → always dict
+ ✅ Type hint updated
+ ❌ Consumer (set_optimizer) still speaks the old union
+ ❌ remove_optimizer still writes a bare sentinel

+
+
+

What “done” actually required

+

→ Collapse set_optimizer to one dict-only path
+ → Teach that path to filter NoneOptimizer (arm ➊’s job)
+ → Teach it to splat hyperparameters (arm ➌’s job)
+ → Make every producer of the value (incl. remove_optimizer) honor the new shape

+
+
+ +
The bug wasn’t the new type. The bug was believing the new type was the + whole change.
+ +
+ One sentence for the next reviewer: when you narrow a return type from a union to a single + shape, grep every consumer that does isinstance / match on it — each + arm that handled a now-impossible case is either dead code to delete or a responsibility that + just silently moved somewhere it isn’t handled. +
+ +

+ Read-only incident report · no source modified · + companions: optimizer_mixin_review.html, OPTIMIZER_PARAMS_FLOW.md +

+ +
+ + From bf19e6072e7a1ad79fa7e1db24bea44881d6f039 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 28 May 2026 17:37:15 -0700 Subject: [PATCH 085/140] Removed .md and .html files --- src/quantem/core/ml/OPTIMIZER_PARAMS_FLOW.md | 221 ------------ src/quantem/core/ml/optimizer_mixin_fix.html | 216 ------------ .../core/ml/optimizer_mixin_review.html | 319 ------------------ .../core/ml/optimizer_refactor_incident.html | 266 --------------- 4 files changed, 1022 deletions(-) delete mode 100644 src/quantem/core/ml/OPTIMIZER_PARAMS_FLOW.md delete mode 100644 src/quantem/core/ml/optimizer_mixin_fix.html delete mode 100644 src/quantem/core/ml/optimizer_mixin_review.html delete mode 100644 src/quantem/core/ml/optimizer_refactor_incident.html diff --git a/src/quantem/core/ml/OPTIMIZER_PARAMS_FLOW.md b/src/quantem/core/ml/OPTIMIZER_PARAMS_FLOW.md deleted file mode 100644 index e1819034..00000000 --- a/src/quantem/core/ml/OPTIMIZER_PARAMS_FLOW.md +++ /dev/null @@ -1,221 +0,0 @@ -# Optimizer params: how inputs get normalized - -This document traces what happens to `optimizer_params` from the moment a user -passes them into `reconstruct(...)` to the moment a real `torch.optim.Optimizer` -is built. As of commit `1bc1739` the design invariant is: - -> **At the model level, `_optimizer_params` is *always* a `dict[str, OptimizerType]`.** - -Understanding the two normalization layers (container level → model level) is the -key to reading this code. - ---- - -## 1. The vocabulary - -| Thing | What it is | Where | -|---|---|---| -| `OptimizerType` | Union of the dataclasses `Adam`, `AdamW`, `SGD`, `NoneOptimizer` | `optimizer_mixin.py` (`OptimizerType = Adam \| AdamW \| SGD \| NoneOptimizer`) | -| `OptimizerParams.` | The individual dataclasses; each carries hyperparameters and a `.params()` method that returns them as a `dict` for torch | `optimizer_mixin.py` | -| `NoneOptimizer` | Sentinel meaning "do not optimize this thing". `.params()` returns `{}` | `optimizer_mixin.py:174` | -| `DEFAULT_OPTIMIZER_KEY` | `"default"` — the key used when a single optimizer is wrapped into a dict | `optimizer_mixin.py:534` | -| `OptimizerMixin` | Mixin inherited by each model (`obj_model`, `probe_model`, `dset`). Owns `_optimizer_params`, `set_optimizer`, etc. | `optimizer_mixin.py:527` | -| `PtychographyOpt` | The *container*. Holds the three models and exposes a combined `optimizer_params` | `ptychography_opt.py:20` | - -There are **two objects** that both have a property called `optimizer_params`, -and they mean different things: - -- **Container** (`PtychographyOpt` / tomography equivalent): a dict keyed by - *which model* — `"object"`, `"probe"`, `"dataset"`. -- **Model** (`OptimizerMixin`): a dict keyed by *parameter group* — normally just - the single key `"default"`. - -So a fully-resolved structure is **nested**: - -``` -container.optimizer_params - = {"object": {"default": Adam(lr=5e-3)}, - "probe": {"default": Adam(lr=1e-3)}, - "dataset": {"default": NoneOptimizer()}} - ^^^^^^^^ ^^^^^^^^^ ^^^^^^^^^^^^^^^ - model key group key OptimizerType -``` - ---- - -## 2. Accepted input shapes - -A user can hand the container any of these: - -```python -# (a) list/tuple of model keys -> use all defaults -ptycho.optimizer_params = ["object", "probe"] - -# (b) dict, value = OptimizerType dataclass -ptycho.optimizer_params = {"object": OptimizerParams.Adam(lr=5e-3)} - -# (c) dict, value = shorthand dict (name/type + hyperparams) -ptycho.optimizer_params = {"object": {"name": "adam", "lr": 5e-3}} - -# (d) dict, value = empty dict -> use default optimizer + default lr for that key -ptycho.optimizer_params = {"object": {}} -``` - ---- - -## 3. Layer 1 — container normalization - -`PtychographyOpt.optimizer_params` **setter** (`ptychography_opt.py:56`): - -``` -list/tuple ──► {k: {} for k in list} # (a) becomes (d)-style -for each (key, value): - value is OptimizerType ───────────────► pass through unchanged - value is dict and empty ──────────────► replace(DEFAULT_OPTIMIZER_TYPE, - lr=_get_default_lr(key)) - value is dict and non-empty ──────────► inject "name" if missing, - inject "lr" if missing - else ─────────────────────────────────► TypeError - │ - └─► dispatch to the matching model: - "object" -> self.obj_model.optimizer_params = value - "probe" -> self.probe_model.optimizer_params = value - "dataset" -> self.dset.optimizer_params = value -``` - -Key points: - -- `_get_default_lr(key)` supplies a sensible LR per model - (`object` ≈ 5e-3, `probe`/`dataset` ≈ 1e-3) when the user omitted one. -- The container does **not** build torch optimizers. It just fills defaults and - forwards each value down to the relevant model's setter. -- Any model key *not* mentioned by the user keeps whatever it had — by default - `{"default": NoneOptimizer()}` (i.e. "not optimized"). - ---- - -## 4. Layer 2 — model normalization - -Each model's `optimizer_params` **setter** calls -`OptimizerMixin._normalize_optimizer_params` (`optimizer_mixin.py:567`). This is -the function that guarantees the `dict[str, OptimizerType]` invariant: - -``` -_normalize_optimizer_params(params): - - params is an OptimizerType (dataclass) - ──► {"default": params} - - params is NOT a dict - ──► TypeError - - params is a dict AND _is_single_optimizer_dict(params) # has "name" or "type" - ──► {"default": OptimizerParams.parse_dict(params)} - - otherwise (dict-of-OptimizerType, the "PPLR" form) - ──► {k: (v if v is OptimizerType else parse_dict(v)) - for k, v in params.items()} -``` - -`_is_single_optimizer_dict(d)` is simply `"type" in d or "name" in d` -(`optimizer_mixin.py:585`). - -### `parse_dict` — shorthand → dataclass - -`OptimizerParams.parse_dict` (`optimizer_mixin.py:192`) maps a shorthand dict to -the concrete dataclass: - -``` -{"name"/"type": ...} pop the name, lowercase it, then: - "adam" -> OptimizerParams.Adam(**rest) - "adamw" -> OptimizerParams.AdamW(**rest) - "sgd" -> OptimizerParams.SGD(**rest) - "none" -> OptimizerParams.NoneOptimizer() - else -> ValueError -``` - -### Idempotency note - -When the container forwards an already-resolved value like `{"default": Adam(lr=5e-3)}` -to a model setter, it has no `"name"`/`"type"` key, so it takes the *PPLR branch* -and is kept as-is (`Adam` is already an `OptimizerType`). So re-normalizing a -normalized dict is a no-op. Good. - ---- - -## 5. Building the torch optimizer - -`OptimizerMixin.set_optimizer` (`optimizer_mixin.py:614`) is where the normalized -dict becomes a real optimizer. Conceptually it should: - -1. Look at the values of the `dict[str, OptimizerType]`. -2. Drop / handle `NoneOptimizer` sentinels (→ "no optimizer for this"). -3. Confirm the remaining specs agree on an optimizer *class*. -4. Pull parameter groups from `get_optimization_parameters()` (a `list[dict]`, - each `{"params": [...]}`). -5. Construct `optimizer_cls(param_groups, **hyperparameters)`. - -`_optimizer_class_for` (`optimizer_mixin.py:659`) maps a spec dataclass to a torch -class via a `match`: - -``` -Adam() -> torch.optim.Adam -AdamW() -> torch.optim.AdamW -SGD() -> torch.optim.SGD -_ -> NotImplementedError # <-- NoneOptimizer lands here -``` - -### The reset path (where the current crash lives) - -`reconstruct(reset=True, ...)` calls `reset_recon()` **before** applying the -user's `optimizer_params` (`ptychography.py:181` vs `:185`). `reset_recon` calls -each model's `reset_optimizer()` → `set_optimizer(self._optimizer_params)`. At -that moment `_optimizer_params` is still the default `{"default": NoneOptimizer()}`. - -``` -reconstruct(reset=True, optimizer_params=opt_params) - ├─ reset_recon() # opt_params NOT applied yet - │ └─ obj_model.reset_optimizer() - │ └─ set_optimizer({"default": NoneOptimizer()}) - │ └─ _optimizer_class_for(NoneOptimizer()) -> NotImplementedError - └─ (never reached) self.optimizer_params = opt_params; set_optimizers() -``` - ---- - -## 6. Where the value flows at recon time - -Once past reset, the normal value flow is: - -``` -reconstruct(optimizer_params={"object": {"lr": 5e-3}, ...}) - │ - ├─ container.optimizer_params = {...} # Layer 1: fill defaults, dispatch - │ └─ obj_model.optimizer_params = {"name":"adamw","lr":5e-3} - │ └─ _normalize_optimizer_params -> {"default": AdamW(lr=5e-3)} # Layer 2 - │ - └─ container.set_optimizers() - for key, params in container.optimizer_params.items(): # nested dict - model.set_optimizer(params) # params = {"default": AdamW(lr=5e-3)} - └─ build torch.optim.AdamW(param_groups, lr=5e-3, ...) -``` - -`container.set_optimizers()` iterates the **container getter**, which returns the -nested `{"object": {"default": ...}, ...}` structure, and hands each inner dict to -the corresponding model's `set_optimizer`. - ---- - -## 7. Quick reference — invariants to keep in mind - -- A **model's** `_optimizer_params` is always `dict[str, OptimizerType]`, normally - one key: `"default"`. -- A **container's** `optimizer_params` is `dict[str, dict[str, OptimizerType]]`, - keyed by model name (`"object"`/`"probe"`/`"dataset"`). -- `NoneOptimizer` is a first-class `OptimizerType` meaning "skip". Anything that - consumes the dict must treat it specially, because `_optimizer_class_for` has no - case for it. -- `.params()` on a spec dataclass returns the kwargs torch needs (`lr`, etc.); - `NoneOptimizer.params()` returns `{}`. -- `get_optimization_parameters()` returns parameter *groups* (`[{"params": [...]}]`) - and currently carries **no** per-group hyperparameters. diff --git a/src/quantem/core/ml/optimizer_mixin_fix.html b/src/quantem/core/ml/optimizer_mixin_fix.html deleted file mode 100644 index 3bb7c365..00000000 --- a/src/quantem/core/ml/optimizer_mixin_fix.html +++ /dev/null @@ -1,216 +0,0 @@ - - - - - -OptimizerMixin — minimal fixes to complete the dict[str, OptimizerType] standardization - - - -
- -
-

Completing the dict[str, OptimizerType] standardization

-

Minimal, surgical fixes that keep your standardization goal intact and resolve the - Ptychography breakage.

-
- FILE: src/quantem/core/ml/optimizer_mixin.py  ·  - SCOPE: consumer-side only  ·  - RISK: low, localized -
-
- -

1. Diagnosis in one paragraph

-

Your goal — normalize everything to dict[str, OptimizerType] — is correct - and worth keeping. The standardization did not break Ptychography on its own. The breakage came - from a consumer that was never migrated to the new contract: - set_optimizer. It still branches on the old union shape (a bare - OptimizerType or a dict). After normalization always returns a dict, the two - branches that handled the bare-type cases became unreachable, and the surviving dict branch was - only a partial implementation — it never handled the NoneOptimizer sentinel and never - forwarded hyperparameters. The fix is therefore not to revert the standardization, - but to make that one dict branch self-sufficient.

- -
-
Why your change was necessary but not sufficient
-

A return type is a contract. Narrowing it from a union to a single - shape obligates every consumer that pattern-matches on the old shape to be updated in the same - change. The producer was migrated; one consumer was not.

-
- -

2. The two concrete symptoms

- - - - - - - - - - -
SymptomRoot cause in set_optimizer
Crash: NotImplementedError: Unknown optimizer type: NoneOptimizer()The dict branch passes a NoneOptimizer spec to - _optimizer_class_for, which has no case for it. The old guard that caught this - (isinstance(..., NoneOptimizer)) only matches a bare sentinel and is now - unreachable.
Silent: configured lr ignoredThe dict branch builds optimizer_cls(params) with no kwargs. The old branch - that splatted **optimizer_params.params() is the now-unreachable - else.
- -

3. Recommended minimal change set

-

Three changes, in priority order. REQUIRED alone resolves the - crash and the silent lr bug.

- -

REQUIREDMake the dict branch self-sufficient · ~6 lines, one method

-

Filter out NoneOptimizer sentinels; if none remain, there is nothing to optimize. - Otherwise build the optimizer and forward the spec’s hyperparameters. This is the - smallest change that honors the new dict-only contract.

-
        if isinstance(self.optimizer_params, dict):
--           opt_specs = list(self.optimizer_params.values())
--           if not opt_specs:
--               self._optimizer = None
--               return
-+           opt_specs = [
-+               spec for spec in self.optimizer_params.values()
-+               if not isinstance(spec, OptimizerParams.NoneOptimizer)
-+           ]
-+           if not opt_specs:
-+               self.remove_optimizer()
-+               return
-            optimizer_cls = self._optimizer_class_for(opt_specs[0])
-            for spec in opt_specs[1:]:
-                if type(spec) is not type(opt_specs[0]):
-                    raise ValueError(...)
--           self._optimizer = optimizer_cls(params)  # type:ignore
-+           self._optimizer = optimizer_cls(params, **opt_specs[0].params())
-
-
What this buys you
-

The default {"default": NoneOptimizer()} now filters to - an empty list → remove_optimizer() → clean no-op (this is the path - reset_recon() walks). A real {"default": Adam(lr=5e-3)} now builds - Adam(params, lr=5e-3, …) with your hyperparameters restored.

-
-
-
Note on PPLR
-

This splats opt_specs[0]’s hyperparameters across all - parameter groups. That is correct today because every model returns a single param group from - get_optimization_parameters(). True per-group LRs are a separate, larger piece of - work — see §5.

-
- -

RECOMMENDEDKeep remove_optimizer on-contract · 1 line

-

It currently stores a bare sentinel, breaking the “always a dict” invariant. It works - only because the value gets re-normalized on the next set. Store the dict form to keep the - invariant true end-to-end.

-
    def remove_optimizer(self) -> None:
-        self._optimizer = None
--       self._optimizer_params = OptimizerParams.NoneOptimizer()
-+       self._optimizer_params = {self.DEFAULT_OPTIMIZER_KEY: OptimizerParams.NoneOptimizer()}
-        self._scheduler = None
-        self._scheduler_params = SchedulerParams.NoneScheduler()
- -

OPTIONALDelete the now-dead branches · removes ~7 lines

-

Purely cosmetic, but it removes the misleading code that caused the confusion. With the dict - contract guaranteed, the bare-NoneOptimizer guard and the else branch can - never run. Removing them makes set_optimizer a single, honest path.

-
-       if isinstance(self.optimizer_params, OptimizerParams.NoneOptimizer):
--           self.remove_optimizer()
--           return
-        ...
--       else:
--           optimizer_cls = self._optimizer_class_for(self.optimizer_params)
--           self._optimizer = optimizer_cls(params, **self.optimizer_params.params())
-

If you keep these, no harm — they’re dead, not wrong. Removing them is about - readability, not correctness.

- -

4. Optional: align the container getters

-

OPTIONAL In PtychographyOpt.optimizer_params (and the - tomography equivalent) the filter if not isinstance(params, NoneOptimizer) no longer - fires, because params is now a dict. After the REQUIRED fix this is harmless — a - disabled model simply ends up with no optimizer — but if you want the getter to exclude disabled - models, check the inner specs instead.

-
-           if not isinstance(params, OptimizerParams.NoneOptimizer)
-+           if any(not isinstance(s, OptimizerParams.NoneOptimizer) for s in params.values())
- -

5. What to leave for later (don’t scope-creep)

-
    -
  • Real per-parameter LRs (PPLR). The comment claiming hyperparameters are “baked into - each dict by get_optimization_parameters()” is aspirational — the implementations - return [{"params": params}] with no lr. Either implement keyed param - groups or update the comment. Not needed to fix the break.
  • -
  • Collapsing the three “no optimizer” spellings (empty dict / NoneOptimizer / - _optimizer = None) into one. A nice tidy-up, but orthogonal to this incident.
  • -
- -

6. Verification checklist

- - - - - - - - - - -
StepExpected
ptycho.reconstruct(num_iters=1, reset=True, optimizer_params={"object": {"lr": 5e-3}})No NotImplementedError; runs.
Inspect ptycho.obj_model.optimizer.param_groups[0]["lr"]Equals 5e-3, not torch’s default.
A model left out of optimizer_paramshas_optimizer() is False; not stepped.
Re-run with reset=TrueDefault NoneOptimizer filters cleanly; no crash.
- -
-
Bottom line
-

Keep your standardization. Apply the one REQUIRED change (and ideally - the one-line RECOMMENDED change). That completes the migration the type-narrowing started, with a - change set small enough to read in a single diff.

-
- -

- Read-only proposal · no source files modified · - companions: optimizer_mixin_review.html · optimizer_refactor_incident.html · OPTIMIZER_PARAMS_FLOW.md -

- -
- - diff --git a/src/quantem/core/ml/optimizer_mixin_review.html b/src/quantem/core/ml/optimizer_mixin_review.html deleted file mode 100644 index 1e205644..00000000 --- a/src/quantem/core/ml/optimizer_mixin_review.html +++ /dev/null @@ -1,319 +0,0 @@ - - - - - -OptimizerMixin — a friendly post-mortem & cleanup wishlist - - - -
- -
- Code review · ml/optimizer_mixin.py -

OptimizerMixin: a friendly post-mortem 🕵️

-

Why NoneOptimizer() blew up your ptycho run, and how to make this class - a joy to read again. No code was harmed in the making of this document.

- -
- -

🔪 The whodunit (in one breath)

-

- A refactor decreed: “optimizer params shall always be a - dict[str, OptimizerType].” The normalizer obeyed. But - set_optimizer never got the memo — it still has two branches written for the - old world where a bare OptimizerType could walk in the door. Those - branches are now unreachable corpses, and every call gets funneled into the one dict branch - that doesn’t know what to do with a NoneOptimizer. -

- -
-
💥 The crash
-

reconstruct(reset=True) calls reset_recon() - before your optimizer_params are applied. So set_optimizer - runs against the default {"default": NoneOptimizer()}, falls into the dict branch, - and hands a NoneOptimizer to _optimizer_class_for — which has no - case for it → NotImplementedError.

-
- -
# the dead giveaway in set_optimizer (current)
-if isinstance(self.optimizer_params, OptimizerParams.NoneOptimizer):  ← never True; params is always a dict now
-    self.remove_optimizer()
-    return
-...
-if isinstance(self.optimizer_params, dict):                          # ← always taken
-    opt_specs = list(self.optimizer_params.values())             # [NoneOptimizer()]
-    optimizer_cls = self._optimizer_class_for(opt_specs[0])     ← 💥 NotImplementedError
-    ...
-    self._optimizer = optimizer_cls(params)                       ← also: no lr is ever passed!
-else:
-    # the branch that actually splatted hyperparameters... now unreachable 🪦
-    self._optimizer = optimizer_cls(params, **self.optimizer_params.params())
- -
-
🐛 Bonus silent bug
-

Even after the crash is fixed, the dict branch builds - optimizer_cls(params) with no hyperparameters. A code comment - promises they’re “baked into each dict by get_optimization_parameters()” — but all - three implementations just return [{"params": params}] with no - lr. So your carefully chosen learning rate would silently become torch’s - default. The comment is, regrettably, fan fiction.

-
- -

🌊 The flow, at a glance

-

Two objects both expose optimizer_params, and they mean different things. That’s - the single most confusing thing about this code, so let’s name it loudly:

- - - - - - - - - - - - - -
LevelKeyed byExample value
Container
(PtychographyOpt)
which model
"object"/"probe"/"dataset"
{"object": {"default": Adam(lr=5e-3)}}
Model
(OptimizerMixin)
which param group
usually just "default"
{"default": Adam(lr=5e-3)}
- -
user input ──► PtychographyOpt.optimizer_params setter   # Layer 1: fill defaults, dispatch per model
-                 │   fills "name"/"lr" defaults via _get_default_lr()
-                 └─► model.optimizer_params setter             # Layer 2: normalize to dict[str, OptimizerType]
-                       └─► _normalize_optimizer_params()
-                             OptimizerType        ──► {"default": it}
-                             {"name"/"type": ...} ──► {"default": parse_dict(it)}
-                             {k: OptimizerType}   ──► kept (PPLR form)
-                                  │
-reconstruct() ──► set_optimizers() ──► for each model: set_optimizer({"default": Adam(lr=5e-3)})
-                                                          └─► torch.optim.Adam(param_groups, lr=5e-3)
- -

🧹 Five ways to make this a joy to read

- -

1Make the invariant real — delete the dead branches

-

If optimizer_params is always a dict, then set_optimizer - should have one path: filter out the NoneOptimizer sentinels, agree - on a class, and splat hyperparameters. No else, no zombie isinstance.

- -
-
-

✗ Before — 3 branches, 2 of them dead

-
if isinstance(p, NoneOptimizer):  # dead
-    remove_optimizer(); return
-...
-if isinstance(p, dict):
-    specs = list(p.values())
-    cls = _optimizer_class_for(specs[0])  # 💥
-    self._optimizer = cls(params)       # no lr
-else:                            # dead
-    cls = _optimizer_class_for(p)
-    self._optimizer = cls(params, **p.params())
-
-
-

✓ After — one honest path

-
# params is always dict[str, OptimizerType]
-active = [s for s in p.values()
-          if not isinstance(s, NoneOptimizer)]
-if not active:
-    self.remove_optimizer(); return
-
-self._assert_same_class(active)
-cls = self._optimizer_class_for(active[0])
-groups = self.get_optimization_parameters()
-self._optimizer = cls(groups, **active[0].params())  # lr restored ✓
-
-
- -

2Give NoneOptimizer a home in the match

-

The sentinel is a first-class OptimizerType, so the place that maps specs to - torch classes should acknowledge it instead of letting it fall into case _ and - explode. A tiny is_none() helper or an explicit case makes the intent obvious.

-
match opt_params:
-    case OptimizerParams.Adam():  return torch.optim.Adam
-    case OptimizerParams.AdamW(): return torch.optim.AdamW
-    case OptimizerParams.SGD():   return torch.optim.SGD
-    case OptimizerParams.NoneOptimizer():                          # ← speak its name
-        raise ValueError("NoneOptimizer has no torch class; filter it out before calling")
-    case _: raise NotImplementedError(...)
- -

3Keep remove_optimizer faithful to the invariant

-

Right now it resets _optimizer_params to a bare NoneOptimizer() - — violating the “always a dict” rule it works almost everywhere thanks to re-normalization, but - it’s a landmine. Store the dict form so the invariant holds end-to-end.

-
def remove_optimizer(self):
-    self._optimizer = None
-    self._optimizer_params = OptimizerParams.NoneOptimizer()           # bare → breaks invariant
-    self._optimizer_params = {self.DEFAULT_OPTIMIZER_KEY: OptimizerParams.NoneOptimizer()}
-    self._scheduler = None
-    self._scheduler_params = SchedulerParams.NoneScheduler()
- -

4Pick one way to say “don’t optimize this”

-

Today there are three: an empty dict (if not self.optimizer_params), - the NoneOptimizer sentinel, and self._optimizer = None. Three spellings of - one idea means every reader has to hold all three in their head. Commit to the sentinel as the - single source of truth, and let has_optimizer() be the one public question.

-
-
💡 Rule of thumb
-

“No optimizer” = NoneOptimizer in the params, - None in self._optimizer. Everything else (empty dicts, None - inputs) gets normalized into that single shape at the boundary, once.

-
- -

5Fix the container getters’ dead filters (and the lying comment)

-

Both PtychographyOpt and the tomography container filter with - if not isinstance(params, NoneOptimizer) — but params is now a - dict, so the filter never fires and disabled models sneak back into the loop. Either - filter on the inner spec, or drop the filter and lean on has_optimizer(). And while - you’re there: either make get_optimization_parameters() actually bake per-group - hyperparameters (real PPLR) or delete the comment that says it does.

-
# container getter, today — dead filter
-if not isinstance(params, OptimizerParams.NoneOptimizer)   # params is a dict → always passes
-
-# option A: check the inner specs
-if any(not isinstance(s, NoneOptimizer) for s in params.values())   # ✓
- -
-
🎯 The big picture
-

There’s a clean seam hiding here: separate what to - optimize (parameter groups, from the model) from how (optimizer specs, from the - user). If get_optimization_parameters() returned groups keyed the same way as the - specs dict, true per-parameter learning rates would fall out naturally — and - set_optimizer would shrink to “zip specs with groups, build one optimizer.” That’s - the refactor that turns this from “works if you don’t poke it” into “obviously - correct.”

-
- -

📋 Scorecard

- - - - - - - - - - - - - - - - - -
TopicStateOne-line take
Normalization (Layer 1 & 2)SolidThe _normalize_optimizer_params logic is actually nice and clear.
set_optimizer branchingBrokenTwo dead branches; the live one crashes on the default state.
Hyperparameter passingBrokenlr silently dropped; comment claims otherwise.
“No optimizer” representationMuddyThree spellings of one concept.
Container gettersStaleDead isinstance filters left over from the bare-type era.
- - - -
- - diff --git a/src/quantem/core/ml/optimizer_refactor_incident.html b/src/quantem/core/ml/optimizer_refactor_incident.html deleted file mode 100644 index 89d4c762..00000000 --- a/src/quantem/core/ml/optimizer_refactor_incident.html +++ /dev/null @@ -1,266 +0,0 @@ - - - - - -The Great Type Standardization — an incident report - - - -
- - Incident · Post-Mortem -
-

The Great Type Standardization
that quietly cut the pipes

-
How changing one return type from - OptimizerType | dict[str, OptimizerType] to just - dict[str, OptimizerType] took out Ptychography.
-
- FILE: src/quantem/core/ml/optimizer_mixin.py  ·  - COMMIT: 1bc1739  ·  - SYMPTOM: NotImplementedError: Unknown optimizer type: NoneOptimizer() -
-
- -
- TL;DR — The refactor changed what the producer - (_normalize_optimizer_params) hands out, but not what the consumer - (set_optimizer) was built to receive. A return type isn’t just a label — it’s a - contract about the shape of a value, and three different places had hand-rolled - branches that pattern-matched on the old shape. When the shape changed, two branches - became unreachable and the third — never fully finished — became the only road. It couldn’t carry - a NoneOptimizer, and it dropped your learning rate on the floor. -
- -

Act I — The good intentionOne type to rule them all

-

Someone looked at this signature and felt a totally reasonable itch:

-
-
-

Before

-
def optimizer_params(self) ->
-    OptimizerType | dict[str, OptimizerType]:
-    # could be a bare dataclass...
-    # ...or a dict of them. Ugh, which is it?
-    return self._optimizer_params
-
-
-

After — “let’s standardize”

-
def optimizer_params(self) ->
-    dict[str, OptimizerType]:
-    # always a dict now. cleaner!
-    return self._optimizer_params
-
-
-

The union type A | B is genuinely annoying: every reader, and every consumer, has - to ask “ok, but which one is it this time?” Collapsing it to a single - shape is the right instinct. The normalizer was dutifully rewritten so that everything — - a bare Adam(), a {"name": "adam"} shorthand, a list of keys — comes out - as a tidy dict[str, OptimizerType].

- -
-
What went right
-

The normalization itself is clean and correct. If you only read - _normalize_optimizer_params, the refactor looks like an unambiguous win.

-
- -

Act II — The unspoken contractA return type is a promise to strangers

-

Here’s the thing the type hint hides: that value doesn’t stay home. It flows downstream into - set_optimizer, which — because Python has no real runtime types — does its own - hand-rolled type dispatch with isinstance and an else:

- -
def set_optimizer(self, opt_params):
-    ...
-    if isinstance(self.optimizer_params, OptimizerParams.NoneOptimizer):   # arm ➊
-        self.remove_optimizer(); return
-
-    if isinstance(self.optimizer_params, dict):                          # arm ➋
-        opt_specs = list(self.optimizer_params.values())
-        cls = self._optimizer_class_for(opt_specs[0])
-        self._optimizer = cls(params)
-    else:                                                                # arm ➌
-        cls = self._optimizer_class_for(self.optimizer_params)
-        self._optimizer = cls(params, **self.optimizer_params.params())
- -

Those three arms were designed for the old contract, where - optimizer_params could be either a bare dataclass or a dict. Each arm had a - job:

-
    -
  • handle a bare NoneOptimizer sentinel → “turn the optimizer off.”
  • -
  • handle the dict / per-parameter case.
  • -
  • handle a bare optimizer dataclass → build it and splat its hyperparameters - (**params(), i.e. your lr).
  • -
- -
Change the shape of the water, and pipes cut for the old shape stop carrying it — - even though nothing looks broken at the joint.
- -

Act III — The reachability collapseTwo arms die, one inherits everything

-

Once the producer always returns a dict, watch what happens to the three arms:

- - - - - - - - - - - - - - - - - - - - - - - - -
ArmMatches when…Old contractNew contractIts old job now…
bare NoneOptimizervalue is a bare sentinelreachableDEAD…nobody turns the optimizer off anymore
isinstance(dict)value is a dictreachableALWAYS…inherits ➊ and ➌’s jobs but does neither
the elsevalue is a bare dataclassreachableDEAD…the **params() splat (your lr!) is gone
- -

So every call now lands in arm ➋. And arm ➋ was only ever a partial - implementation — it builds cls(params) and trusts that the rest will sort itself out. - But it never learned the two jobs it just inherited:

- -
-
Failure 1 · the crash you saw
-

Arm ➋ pulls opt_specs[0] and asks - _optimizer_class_for for a torch class. When that spec is a NoneOptimizer - (the default state of every model), the match falls through to - case _NotImplementedError. Arm ➊ used to catch this; arm ➊ is now - dead.

-
-
-
Failure 2 · the silent one
-

Arm ➋ builds cls(params) with no - hyperparameters. Arm ➌ used to splat **self.optimizer_params.params() — - that’s where your lr came from. With ➌ dead, a perfectly valid Adam(lr=5e-3) - silently becomes Adam() at torch’s default LR. No error. Just wrong.

-
- -

Act IV — Why Python smiled and said nothing

-

If types were enforced, the compiler would have screamed: “arm ➊ and arm ➌ can never - match a dict[str, OptimizerType] — delete them or fix them.” But in Python:

-
    -
  • Type hints are decorative. Changing -> dict[...] changes - documentation, not behavior. Nothing re-checked the consumers.
  • -
  • A branch that never matches doesn’t raise — it just silently never runs. - Dead code is invisible until you go looking for it.
  • -
  • The one surviving arm happened to not crash on the common happy path (pass an - Adam, get an optimizer — just at the wrong LR), so casual testing looked fine.
  • -
- -
-
Why it detonated on reset=True specifically
-

reconstruct(reset=True, optimizer_params=…) calls - reset_recon() before it applies your params. At that instant every - model still holds its factory default — {"default": NoneOptimizer()}. So arm ➋ gets a - NoneOptimizer on the very first thing it touches (obj_model) and dies - immediately. The crash isn’t in your config; it’s baked into the default state the reset path - walks through.

-
- -

Act V — The moralStandardizing a type is a migration, not an edit

-

“Just change the return type to dict[str, OptimizerType]felt like a - one-line cleanup. But the return type was load-bearing: three consumer branches structurally - depended on the old union. Changing the producer without migrating those consumers left the system - in a half-converted state — new shape coming out, old shape expected downstream.

- -
-
-

What was done

-

✅ Producer (_normalize_optimizer_params) → always dict
- ✅ Type hint updated
- ❌ Consumer (set_optimizer) still speaks the old union
- ❌ remove_optimizer still writes a bare sentinel

-
-
-

What “done” actually required

-

→ Collapse set_optimizer to one dict-only path
- → Teach that path to filter NoneOptimizer (arm ➊’s job)
- → Teach it to splat hyperparameters (arm ➌’s job)
- → Make every producer of the value (incl. remove_optimizer) honor the new shape

-
-
- -
The bug wasn’t the new type. The bug was believing the new type was the - whole change.
- -
- One sentence for the next reviewer: when you narrow a return type from a union to a single - shape, grep every consumer that does isinstance / match on it — each - arm that handled a now-impossible case is either dead code to delete or a responsibility that - just silently moved somewhere it isn’t handled. -
- -

- Read-only incident report · no source modified · - companions: optimizer_mixin_review.html, OPTIMIZER_PARAMS_FLOW.md -

- -
- - From 91642a8acf3f422424daad71ef9ba8bf0e6754b4 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Thu, 28 May 2026 18:18:06 -0700 Subject: [PATCH 086/140] Major changes per Claude's detailed report on what I actually implemented is not truly PPLR and was brittle. Will talk to @arthurmccray 5/28/2026 about this --- src/quantem/core/ml/optimizer_mixin.py | 114 +++++++++++------- .../diffractive_imaging/dataset_models.py | 42 +++++-- .../diffractive_imaging/object_models.py | 9 +- .../diffractive_imaging/probe_models.py | 9 +- src/quantem/tomography/object_models.py | 26 ++-- tests/ml/test_optimizermixin.py | 103 ++++++++++++++++ 6 files changed, 223 insertions(+), 80 deletions(-) diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index 8c095d39..1575276d 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -603,62 +603,87 @@ def scheduler_params(self, params: SchedulerType | dict): @abstractmethod def get_optimization_parameters( self, - ) -> "list[dict[str, Any]]": + ) -> "dict[str, list[torch.Tensor]]": """ - Get the parameters that should be optimized for this model. - This could be replaced with just module.parameters(), but this allows for flexibility - in the future to allow for per parameter LRs. # NOTE: Cl 4/27/26 updated to iterable type-hint. + Get the parameters that should be optimized for this model, grouped by name. + + Returns a mapping ``{group_key: [tensors]}``. The group keys MUST match the keys of + ``optimizer_params`` (the common single-group case uses ``DEFAULT_OPTIMIZER_KEY``). + ``set_optimizer`` joins each group to its optimizer spec by key and bakes the per-group + hyperparameters (``spec.params()``) into the torch param group — implementations return + only the tensors, NOT pre-baked hyperparameters. Return ``{}`` when there is nothing + to optimize. """ raise NotImplementedError("Subclasses must implement get_optimization_parameters") def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: """ - Set the optimizer for this model. - Currently supports single LR for all parameters, TODO allow for per parameter LRs by - updating get_optimization_parameters to return a list of parameters and their LRs. + Set the optimizer for this model, supporting per-parameter-group learning rates (PPLR). + + ``optimizer_params`` is a ``dict[str, OptimizerType]`` keyed by parameter group. Each + group's spec is joined by key to the tensors returned by ``get_optimization_parameters()`` + and its hyperparameters are baked into the corresponding torch param group here. All + groups must use the same optimizer class. If every group is a ``NoneOptimizer`` (or there + are no groups), the optimizer is removed. """ if opt_params is not None: self.optimizer_params = opt_params - if not self.optimizer_params: - self._optimizer = None + # Single canonical "disable" path: drop NoneOptimizer sentinels and, if nothing is left, + # remove the optimizer. Done BEFORE get_optimization_parameters() because some models + # (e.g. the dataset model) raise / return nothing when there is nothing to optimize. + specs = { + key: spec + for key, spec in self.optimizer_params.items() + if not isinstance(spec, OptimizerParams.NoneOptimizer) + } + if not specs: + self.remove_optimizer() return + # All groups must agree on the optimizer class. + spec_list = list(specs.values()) + for spec in spec_list[1:]: + if type(spec) is not type(spec_list[0]): + raise ValueError( + f"All parameter groups must use the same optimizer type, " + f"got {type(spec_list[0]).__name__} and {type(spec).__name__}" + ) - params = self.get_optimization_parameters() # always list[dict] - - # Ensure parameters require gradients - for group in params: - for p in group["params"]: + # Join specs to param groups by key; bake each group's hyperparameters here. + groups = self.get_optimization_parameters() # dict[str, list[tensor]] + if set(groups) != set(specs): + raise ValueError( + f"optimizer_params keys {set(specs)} do not match parameter group keys " + f"{set(groups)} from {type(self).__name__}.get_optimization_parameters()" + ) + + param_groups = [] + for key, tensors in groups.items(): + for p in tensors: p.requires_grad_(True) - # Figure out which optimizer class to use - if isinstance(self.optimizer_params, dict): - # Per-group case: all groups must agree on the optimizer class, - # and per-group hyperparameters are already baked into each dict - # by get_optimization_parameters(). - opt_specs = [ - spec for spec in self.optimizer_params.values() - if not isinstance(spec, OptimizerParams.NoneOptimizer) - ] - if not opt_specs: - self.remove_optimizer() - return - optimizer_cls = self._optimizer_class_for(opt_specs[0]) - for spec in opt_specs[1:]: - if type(spec) is not type(opt_specs[0]): - raise ValueError( - f"All parameter groups must use the same optimizer type, " - f"got {type(opt_specs[0]).__name__} and {type(spec).__name__}" - ) - self._optimizer = optimizer_cls(params, **opt_specs[0].params()) - def _optimizer_class_for(self, opt_params) -> type[torch.optim.Optimizer]: + param_groups.append({"params": tensors, **specs[key].params()}) + self._optimizer = self._build_optimizer(spec_list[0], param_groups) + + def _build_optimizer(self, opt_params, param_groups) -> "torch.optim.Optimizer": + """Construct the torch optimizer for ``opt_params`` over pre-baked ``param_groups``. + + ``param_groups`` already carry their per-group hyperparameters (see ``set_optimizer``), + so each group's ``lr`` etc. overrides the optimizer-level default. ``NoneOptimizer`` must + have been filtered out by the caller. + """ match opt_params: case OptimizerParams.Adam(): - return torch.optim.Adam + return torch.optim.Adam(param_groups) case OptimizerParams.AdamW(): - return torch.optim.AdamW + return torch.optim.AdamW(param_groups) case OptimizerParams.SGD(): - return torch.optim.SGD + return torch.optim.SGD(param_groups) + case OptimizerParams.NoneOptimizer(): + raise ValueError( + "NoneOptimizer must be filtered out before _build_optimizer; " + "set_optimizer should have short-circuited to remove_optimizer()." + ) case _: raise NotImplementedError(f"Unknown optimizer type: {opt_params}") @@ -674,7 +699,10 @@ def set_scheduler( return optimizer = self._optimizer - base_LR = optimizer.param_groups[0]["lr"] + # Schedulers scale every torch param group proportionally off its own initial_lr; this + # scalar only seeds scheduler config (e.g. min_lr, cyclic bounds). Use the max group LR + # as the representative (collapses to group 0 in the single-group case). + base_LR = max(pg["lr"] for pg in optimizer.param_groups) params = self._scheduler_params.params(base_LR, num_iter=num_iter) match self.scheduler_params: case SchedulerParams.NoneScheduler(): @@ -764,8 +792,8 @@ def reconnect_optimizer_to_parameters(self) -> None: return # Ensure leaf params with grad - for group in new_groups: - for p in group["params"]: + for tensors in new_groups.values(): + for p in tensors: if not p.is_leaf: raise ValueError("Non-leaf tensor in param group; build groups from leaves") p.requires_grad_(True) @@ -776,8 +804,8 @@ def reconnect_optimizer_to_parameters(self) -> None: ] self._optimizer.param_groups.clear() - for group in new_groups: - self._optimizer.add_param_group(group) + for tensors in new_groups.values(): + self._optimizer.add_param_group({"params": tensors}) # Restore per-group hyperparameters by index for new_pg, old_pg in zip(self._optimizer.param_groups, old_hyperparams): diff --git a/src/quantem/diffractive_imaging/dataset_models.py b/src/quantem/diffractive_imaging/dataset_models.py index 585d5e4b..39895adb 100644 --- a/src/quantem/diffractive_imaging/dataset_models.py +++ b/src/quantem/diffractive_imaging/dataset_models.py @@ -1,4 +1,5 @@ from abc import abstractmethod +from dataclasses import replace from pathlib import Path from typing import Any, Literal, Self @@ -95,18 +96,39 @@ def __init__( self._constraints = {} self._probe_energy = None - def get_optimization_parameters(self) -> list[dict[str, Any]]: - """Get the combined descan and scan position parameters for optimization.""" - params = [] + def get_optimization_parameters(self) -> "dict[str, list[torch.Tensor]]": + """Descan and scan-position parameters as separate PPLR groups. + + Returns one group per *learnable* parameter set; ``{}`` when neither is learnable + (``set_optimizer`` then short-circuits to removing the optimizer). + """ + groups: dict[str, list[torch.Tensor]] = {} if self.learn_descan: - params.append(self._descan_shifts) + groups["descan"] = [self._descan_shifts] if self.learn_scan_positions: - params.append(self._scan_positions_px) - if len(params) == 0: - raise RuntimeError( - "No parameters to optimize for dataset: learn_descan and learn_scan_positions are both False" - ) - return [{"params": params}] + groups["scan_positions"] = [self._scan_positions_px] + return groups + + def _normalize_optimizer_params(self, params): + """Broadcast a single optimizer spec to the learnable descan/scan_position groups. + + A single ``OptimizerType`` / single-optimizer dict (normalized to the ``"default"`` key) + is fanned out to whichever groups are currently learnable, so the common single-LR caller + keeps working. An explicit PPLR dict (keyed by ``descan``/``scan_positions``) passes through. + """ + norm = super()._normalize_optimizer_params(params) + if set(norm) == {self.DEFAULT_OPTIMIZER_KEY}: + spec = norm[self.DEFAULT_OPTIMIZER_KEY] + learnable = [ + key + for key, on in ( + ("descan", self.learn_descan), + ("scan_positions", self.learn_scan_positions), + ) + if on + ] + return {key: replace(spec) for key in learnable} if learnable else {} + return norm def to(self, *args, **kwargs): """Move all relevant tensors to a different device.""" diff --git a/src/quantem/diffractive_imaging/object_models.py b/src/quantem/diffractive_imaging/object_models.py index 0860bf55..3b74319b 100644 --- a/src/quantem/diffractive_imaging/object_models.py +++ b/src/quantem/diffractive_imaging/object_models.py @@ -232,13 +232,12 @@ def to(self, *args, **kwargs): def name(self) -> str: raise NotImplementedError() - def get_optimization_parameters(self) -> list[dict[str, Any]]: - """Get the parameters that should be optimized for this model.""" + def get_optimization_parameters(self) -> "dict[str, list[torch.Tensor]]": + """Get the parameters that should be optimized for this model, keyed by group.""" params = self.params if params is None: - return [] - else: - return [{"params": params}] # compatible with PPLR + return {} + return {self.DEFAULT_OPTIMIZER_KEY: list(params)} def _propagate_array( self, array: "torch.Tensor", propagator_array: "torch.Tensor" diff --git a/src/quantem/diffractive_imaging/probe_models.py b/src/quantem/diffractive_imaging/probe_models.py index b72f1426..6b00793a 100644 --- a/src/quantem/diffractive_imaging/probe_models.py +++ b/src/quantem/diffractive_imaging/probe_models.py @@ -94,13 +94,12 @@ def __init__( if roi_shape is not None: self.roi_shape = roi_shape - def get_optimization_parameters(self) -> list[dict[str, Any]]: - """Get the parameters that should be optimized for this model.""" + def get_optimization_parameters(self) -> "dict[str, list[torch.Tensor]]": + """Get the parameters that should be optimized for this model, keyed by group.""" params = self.params if params is None: - return [] - else: - return [{"params": params}] # compatible with PPLR + return {} + return {self.DEFAULT_OPTIMIZER_KEY: list(params)} @property def learn_probe_tilt(self) -> bool: diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 8fa19db7..12e8a99c 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -290,14 +290,12 @@ def params(self) -> Generator[torch.nn.Parameter, None, None]: raise NotImplementedError # --- Helper Functions --- - def get_optimization_parameters(self) -> list[dict[str, Any]]: - """Default: wrap self.params in a single param group.""" - if isinstance(self._optimizer_params, dict): - # Shouldn't happen for single-group models, but be defensive - opt = next(iter(self._optimizer_params.values())) - else: - opt = self._optimizer_params - return [{"params": list(self.params), **opt.params()}] + def get_optimization_parameters(self) -> "dict[str, list[torch.Tensor]]": + """Default: a single param group keyed by DEFAULT_OPTIMIZER_KEY. + + Hyperparameters are baked by ``set_optimizer``, not here — return only the tensors. + """ + return {self.DEFAULT_OPTIMIZER_KEY: list(self.params)} @abstractmethod # Each subclass should implement this. def to(self, device: str | torch.device): @@ -1026,16 +1024,10 @@ def params(self) -> Generator[torch.nn.Parameter, None, None]: return self.model.parameters() # type: ignore[attr-defined] - def get_optimization_parameters(self) -> list[dict[str, Any]]: - """PPLR: per-key param groups.""" + def get_optimization_parameters(self) -> "dict[str, list[torch.Tensor]]": + """PPLR: per-key param groups (hyperparameters are baked by set_optimizer).""" model = _unwrap(self.model) - assert isinstance(self._optimizer_params, dict), ( - "ObjectTensorDecomp requires dict-form optimizer_params" - ) - return [ - {"params": model.get_params()[key], **self._optimizer_params[key].params()} - for key in model.param_keys - ] + return {key: list(model.get_params()[key]) for key in model.param_keys} def _normalize_optimizer_params(self, params): """ObjectTensorDecomp requires a dict matching model.param_keys.""" diff --git a/tests/ml/test_optimizermixin.py b/tests/ml/test_optimizermixin.py index d829af41..d6347ce6 100644 --- a/tests/ml/test_optimizermixin.py +++ b/tests/ml/test_optimizermixin.py @@ -348,3 +348,106 @@ def test_parse_invalid_name_type_raises(self): def test_parse_default_name_is_none(self): result = SchedulerParams.parse_dict({}) assert isinstance(result, SchedulerParams.NoneScheduler) + + +# ─── OptimizerMixin.set_optimizer / PPLR behavior ─────────────────────────── + +from quantem.core import config # noqa: E402 +from quantem.core.ml.optimizer_mixin import OptimizerMixin # noqa: E402 + +torch = pytest.importorskip("torch") if config.get("has_torch") else None +requires_torch = pytest.mark.skipif( + not config.get("has_torch"), reason="requires torch" +) + + +def _param(value=1.0): + return torch.nn.Parameter(torch.tensor([value])) + + +class _FakeModel(OptimizerMixin): + """Minimal concrete OptimizerMixin for exercising set_optimizer/reset_optimizer. + + ``groups`` is the dict[str, list[Parameter]] returned by get_optimization_parameters. + Pass ``raise_on_params=True`` to prove the disable path short-circuits before the call. + """ + + def __init__(self, groups, raise_on_params=False): + super().__init__() + self._groups = groups + self._raise_on_params = raise_on_params + + def get_optimization_parameters(self): + if self._raise_on_params: + raise AssertionError("get_optimization_parameters should not have been called") + return self._groups + + +@requires_torch +class TestSetOptimizer: + def test_single_optimizer_build(self): + model = _FakeModel({"default": [_param()]}) + model.set_optimizer(OptimizerParams.Adam(lr=1e-3)) + assert model.has_optimizer() + assert isinstance(model.optimizer, torch.optim.Adam) + assert len(model.optimizer.param_groups) == 1 + assert model.optimizer.param_groups[0]["lr"] == 1e-3 + + def test_single_optimizer_dict_shorthand(self): + model = _FakeModel({"default": [_param()]}) + model.set_optimizer({"name": "sgd", "lr": 5e-2, "momentum": 0.9}) + assert isinstance(model.optimizer, torch.optim.SGD) + assert model.optimizer.param_groups[0]["lr"] == 5e-2 + assert model.optimizer.param_groups[0]["momentum"] == 0.9 + + def test_none_optimizer_removes_without_touching_params(self): + # raise_on_params proves the disable path short-circuits before get_optimization_parameters + model = _FakeModel({"default": [_param()]}, raise_on_params=True) + model.set_optimizer(OptimizerParams.NoneOptimizer()) + assert model.optimizer is None + assert not model.has_optimizer() + assert model.optimizer_params == { + OptimizerMixin.DEFAULT_OPTIMIZER_KEY: OptimizerParams.NoneOptimizer() + } + + def test_multi_group_pplr_applies_per_group_lr(self): + model = _FakeModel({"descan": [_param()], "scan_positions": [_param(2.0)]}) + model.set_optimizer( + {"descan": OptimizerParams.SGD(lr=1e-2), "scan_positions": OptimizerParams.SGD(lr=1e-3)} + ) + groups = model.optimizer.param_groups + assert len(groups) == 2 + # key order is preserved (descan, then scan_positions) + assert groups[0]["lr"] == 1e-2 + assert groups[1]["lr"] == 1e-3 + + def test_key_mismatch_raises(self): + model = _FakeModel({"default": [_param()]}) + with pytest.raises(ValueError, match="do not match"): + model.set_optimizer( + {"descan": OptimizerParams.SGD(lr=1e-2), "scan_positions": OptimizerParams.SGD()} + ) + + def test_mixed_optimizer_classes_raises(self): + model = _FakeModel({"a": [_param()], "b": [_param()]}) + with pytest.raises(ValueError, match="same optimizer type"): + model.set_optimizer( + {"a": OptimizerParams.Adam(lr=1e-3), "b": OptimizerParams.SGD(lr=1e-3)} + ) + + def test_reset_optimizer_on_unconfigured_model_is_noop(self): + model = _FakeModel({"default": [_param()]}) + # fresh model defaults to {"default": NoneOptimizer()} + model.reset_optimizer() + assert model.optimizer is None + assert not model.has_optimizer() + + def test_set_scheduler_base_lr_uses_max_group_lr(self): + model = _FakeModel({"descan": [_param()], "scan_positions": [_param(2.0)]}) + model.set_optimizer( + {"descan": OptimizerParams.SGD(lr=1e-2), "scan_positions": OptimizerParams.SGD(lr=1e-3)} + ) + model.set_scheduler(SchedulerParams.Plateau(), num_iter=10) + assert model.scheduler is not None + # Plateau min_lr defaults to base_LR / 20, with base_LR = max group lr (1e-2) + assert model.scheduler.min_lrs[0] == pytest.approx(1e-2 / 20) From c5f8b37a8e53d0b636955a6a9b9e2d2246ae7479 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Fri, 29 May 2026 15:02:51 -0700 Subject: [PATCH 087/140] Warnings to no optimizations on PtychographyDatasetBase. --- src/quantem/core/ml/optimizer_mixin.py | 28 +++++++++---------- .../diffractive_imaging/dataset_models.py | 11 +++++++- 2 files changed, 24 insertions(+), 15 deletions(-) diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index 1575276d..f79d7661 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -219,7 +219,7 @@ def parse_dict(cls, d: dict): raise ValueError(f"Unknown optimizer type: {name.lower()}") -OptimizerType = ( +OptimizerParamsType = ( OptimizerParams.Adam | OptimizerParams.AdamW | OptimizerParams.SGD @@ -537,7 +537,7 @@ def __init__(self): """Initialize the optimizer mixin.""" self._optimizer = None self._scheduler = None - self._optimizer_params: dict[str, OptimizerType] = { + self._optimizer_params: dict[str, OptimizerParamsType] = { self.DEFAULT_OPTIMIZER_KEY: OptimizerParams.NoneOptimizer() } self._scheduler_params: SchedulerType = SchedulerParams.NoneScheduler() @@ -554,31 +554,31 @@ def scheduler(self) -> "torch.optim.lr_scheduler.LRScheduler | None": return self._scheduler @property - def optimizer_params(self) -> dict[str, OptimizerType]: + def optimizer_params(self) -> dict[str, OptimizerParamsType]: """Get the optimizer parameters.""" return self._optimizer_params @optimizer_params.setter def optimizer_params( - self, params: OptimizerType | dict[str, OptimizerType] | dict[str, Any] + self, params: OptimizerParamsType | dict[str, OptimizerParamsType] | dict[str, Any] ) -> None: self._optimizer_params = self._normalize_optimizer_params(params) def _normalize_optimizer_params( - self, params: OptimizerType | dict[str, Any] - ) -> dict[str, OptimizerType]: - """Normalize input to dict[str, OptimizerType]. Subclasses can override to validate keys.""" - # Single optimizer, already an OptimizerType - if isinstance(params, OptimizerType): + self, params: OptimizerParamsType | dict[str, Any] + ) -> dict[str, OptimizerParamsType]: + """Normalize input to dict[str, OptimizerParamsType]. Subclasses can override to validate keys.""" + # Single optimizer, already an OptimizerParamsType + if isinstance(params, OptimizerParamsType): return {self.DEFAULT_OPTIMIZER_KEY: params} if not isinstance(params, dict): - raise TypeError(f"optimizer_params must be OptimizerType or dict, got {type(params)}") + raise TypeError(f"optimizer_params must be OptimizerParamsType or dict, got {type(params)}") # Single optimizer as dict shorthand, e.g. {"name": "adam", "lr": 1e-3} if self._is_single_optimizer_dict(params): return {self.DEFAULT_OPTIMIZER_KEY: OptimizerParams.parse_dict(d=params)} - # dict-of-OptimizerType form (PPLR) + # dict-of-OptimizerParamsType form (PPLR) return { - k: v if isinstance(v, OptimizerType) else OptimizerParams.parse_dict(d=v) + k: v if isinstance(v, OptimizerParamsType) else OptimizerParams.parse_dict(d=v) for k, v in params.items() } @@ -616,11 +616,11 @@ def get_optimization_parameters( """ raise NotImplementedError("Subclasses must implement get_optimization_parameters") - def set_optimizer(self, opt_params: OptimizerType | dict | None = None) -> None: + def set_optimizer(self, opt_params: OptimizerParamsType | dict | None = None) -> None: """ Set the optimizer for this model, supporting per-parameter-group learning rates (PPLR). - ``optimizer_params`` is a ``dict[str, OptimizerType]`` keyed by parameter group. Each + ``optimizer_params`` is a ``dict[str, OptimizerParamsType]`` keyed by parameter group. Each group's spec is joined by key to the tensors returned by ``get_optimization_parameters()`` and its hyperparameters are baked into the corresponding torch param group here. All groups must use the same optimizer class. If every group is a ``NoneOptimizer`` (or there diff --git a/src/quantem/diffractive_imaging/dataset_models.py b/src/quantem/diffractive_imaging/dataset_models.py index 39895adb..f663f3eb 100644 --- a/src/quantem/diffractive_imaging/dataset_models.py +++ b/src/quantem/diffractive_imaging/dataset_models.py @@ -1,3 +1,4 @@ +import warnings from abc import abstractmethod from dataclasses import replace from pathlib import Path @@ -12,7 +13,7 @@ from quantem.core.datastructures.dataset3d import Dataset3d from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize -from quantem.core.ml.optimizer_mixin import OptimizerMixin +from quantem.core.ml.optimizer_mixin import OptimizerMixin, OptimizerParams from quantem.core.utils.utils import electron_wavelength_angstrom, tqdmnd from quantem.core.utils.validators import ( validate_array, @@ -127,6 +128,14 @@ def _normalize_optimizer_params(self, params): ) if on ] + if not learnable and not isinstance(spec, OptimizerParams.NoneOptimizer): + warnings.warn( + f"{type(self).__name__}: an optimizer was requested but nothing is " + "learnable (both learn_descan and learn_scan_positions are False); " + "the optimizer will be removed. Enable learn_descan and/or " + "learn_scan_positions to optimize.", + stacklevel=2, + ) return {key: replace(spec) for key in learnable} if learnable else {} return norm From 18486ee0080eb75aae59bedd0df1027a42d01bdf Mon Sep 17 00:00:00 2001 From: quantem-bot Date: Mon, 1 Jun 2026 15:29:32 +0000 Subject: [PATCH 088/140] chore: update lock file --- uv.lock | 735 +++++++++++++++++++++++++++++--------------------------- 1 file changed, 382 insertions(+), 353 deletions(-) diff --git a/uv.lock b/uv.lock index 716284e6..0e8424aa 100644 --- a/uv.lock +++ b/uv.lock @@ -532,101 +532,101 @@ wheels = [ [[package]] name = "coverage" -version = "7.14.0" -source = { registry = "https://pypi.org/simple" } -sdist = { url = "https://files.pythonhosted.org/packages/23/7f/d0720730a397a999ffc0fd3f5bebef347338e3a47b727da66fbb228e2ff2/coverage-7.14.0.tar.gz", hash = "sha256:057a6af2f160a85384cde4ab36f0d2777bae1057bae255f95413cdd382aa5c74", size = 919489, upload-time = "2026-05-10T18:02:31.397Z" } -wheels = [ 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quantem.core.io.file_readers import read_4dstem as read_4dstem -from quantem.core.io.file_readers import ( - read_emdfile_to_4dstem as read_emdfile_to_4dstem, -) from quantem.core.io.serialize import AutoSerialize as AutoSerialize from quantem.core.io.serialize import load as load from quantem.core.io.serialize import print_file as print_file + +_LAZY = {"read_2d", "read_4dstem", "read_emdfile_to_4dstem"} + + +def __getattr__(name: str): + if name in _LAZY: + from quantem.core.io import file_readers + + return getattr(file_readers, name) + raise AttributeError(f"module {__name__!r} has no attribute {name!r}") diff --git a/src/quantem/core/io/file_readers.py b/src/quantem/core/io/file_readers.py index a78900df..18305b82 100644 --- a/src/quantem/core/io/file_readers.py +++ b/src/quantem/core/io/file_readers.py @@ -6,10 +6,10 @@ import h5py import numpy as np -from quantem.core.datastructures import Dataset as Dataset -from quantem.core.datastructures import Dataset2d as Dataset2d -from quantem.core.datastructures import Dataset3d as Dataset3d -from quantem.core.datastructures import Dataset4dstem as Dataset4dstem +from quantem.core.datastructures.dataset import Dataset as Dataset +from quantem.core.datastructures.dataset2d import Dataset2d as Dataset2d +from quantem.core.datastructures.dataset3d import Dataset3d as Dataset3d +from quantem.core.datastructures.dataset4dstem import Dataset4dstem as Dataset4dstem def read_4dstem( @@ -83,8 +83,7 @@ def _reshape_3d_to_4d( data = imported_data["data"] if data.ndim != 3: raise ValueError( - f"Expected 3D data to reshape, got ndim={data.ndim} " - f"with shape {data.shape}" + f"Expected 3D data to reshape, got ndim={data.ndim} with shape {data.shape}" ) if scan_axis_local not in (0, 1): @@ -116,8 +115,7 @@ def _reshape_3d_to_4d( old_axes = imported_data.get("axes", None) if old_axes is None or len(old_axes) != 3: raise ValueError( - "Expected 3 axes for 3D data when reshaping to 4D; " - f"got axes={old_axes}" + f"Expected 3 axes for 3D data when reshaping to 4D; got axes={old_axes}" ) ax_scan_y = { diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index aa2dfe83..93409ba2 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -14,6 +14,7 @@ from scipy.signal.windows import tukey from tqdm import tqdm +from quantem.core import config from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift @@ -827,8 +828,8 @@ class MAPEDTorch(AutoSerialize): def __init__( self, datasets: list[torch.Tensor], - device: str | Any, dtype: str | Any, + device: str | int | None = None, _token: object | None = None, ): if _token is not self._token: @@ -839,6 +840,19 @@ def __init__( self.device = device self.dtype = dtype + @property + def device(self) -> str: + if hasattr(self, "_device"): + return self._device + return config.get_device() + + @device.setter + def device(self, device: str | int | None) -> None: + if device is not None: + dev, _id = config.validate_device(device) + self._device = dev + # if None, leave unset so the property falls back to config.get_device() + @classmethod def from_datasets(cls, datasets: Sequence[torch.Tensor]) -> MAPED: """ @@ -864,13 +878,13 @@ def from_datasets(cls, datasets: Sequence[torch.Tensor]) -> MAPED: ) ds_list.append(d) - dtypes = np.array([dataset.dtype for dataset in datasets]) - devices = np.array([dataset.device for dataset in datasets]) + dtypes = [dataset.dtype for dataset in datasets] + devices = [str(dataset.device) for dataset in datasets] # check that all datasets have the same dtype and device - if not np.all(dtypes == dtypes[0]): + if len(set(str(d) for d in dtypes)) > 1: raise TypeError("All datasets need to have the same type") - if not np.all(devices == devices[0]): + if len(set(devices)) > 1: raise TypeError("All datasets need to have the same device") if not ds_list: @@ -1042,10 +1056,11 @@ def dscan_align( iterations: int, upsample_factor: int = 100, method: str = "autocorrelation", - plot_aligned: bool = True, + plot: bool = True, edge_blend: float = 2.0, fit_shifts: bool = True, mode: str = "linear", + batch_size: int | None = None, ): for i, dataset in enumerate(self.datasets): _, aligned_dataset = dscan_correct( @@ -1053,11 +1068,12 @@ def dscan_align( iterations, method=method, upsample_factor=upsample_factor, - plot_aligned=plot_aligned, + plot=plot, edge_blend=edge_blend, device=self.device, fit_shifts=fit_shifts, mode=mode, + batch_size=batch_size, ) self.datasets[i] = aligned_dataset @@ -1294,7 +1310,7 @@ def real_space_align( base_pad = torch.zeros((n, Hp, Wp), dtype=torch.float32, device=self.device) for i in range(n): - im0 = self.im_bf[i] + im0 = self.im_bf[i].float() if edge_filter: pad_symmetric = wx.shape[-1] // 2 @@ -1945,7 +1961,7 @@ def shift_images_torch( if not blend: # simple shift per-image without padding/blending — keep original behavior - imgs = images.unsqueeze(1) + imgs = images.float().unsqueeze(1) grid_y, grid_x = torch.meshgrid( torch.linspace(-1, 1, H, device=images.device), torch.linspace(-1, 1, W, device=images.device), @@ -2326,12 +2342,13 @@ def dscan_correct( dataset, iterations, upsample_factor: int = 100, - plot_aligned: bool = True, + plot: bool = True, edge_blend: float = 2.0, device="cpu", method="autocorrelation", fit_shifts=True, mode="linear", + batch_size: int | None = None, ): """ Align diffraction patterns using autocorrelation. @@ -2344,7 +2361,7 @@ def dscan_correct( Number of refinement iterations upsample_factor : int Upsampling factor for sub-pixel accuracy - plot_aligned : bool + plot : bool Whether to plot results after each iteration edge_blend : float Edge blending parameter for Tukey window @@ -2365,6 +2382,9 @@ def dscan_correct( reference (torch.Tensor). """ H_rs, W_rs, H_dp, W_dp = dataset.shape + n_pos = H_rs * W_rs + if batch_size is None: + batch_size = max(1, min(n_pos, 256)) w = ( tukey_torch( @@ -2408,22 +2428,88 @@ def dscan_correct( G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) if method == "autocorrelation": - # Vectorize over the scan grid by flattening (H_rs, W_rs) into a batch dimension. - dp_batch = (w * shifted_dps).reshape(H_rs * W_rs, H_dp, W_dp) - G = torch.fft.fft2(dp_batch, dim=(-2, -1)) - G_flipped = torch.conj(G) - - shifts = ( - -cross_correlation_shift_torch( - G, - G_flipped, - upsample_factor=upsample_factor, - fft_input=True, + shifts_flat = torch.zeros((n_pos, 2), device=device, dtype=torch.float32) + shifted_dps_flat = shifted_dps.reshape(n_pos, H_dp, W_dp) + + for batch_start in tqdm( + range(0, n_pos, batch_size), + desc=f"Iteration {iteration + 1}/{iterations} (autocorrelation)", + ): + batch_end = min(batch_start + batch_size, n_pos) + dp_b = w * shifted_dps_flat[batch_start:batch_end] + G_b = torch.fft.fft2(dp_b, dim=(-2, -1)) + G_flipped = torch.conj(G_b) + shifts_flat[batch_start:batch_end] = ( + -cross_correlation_shift_torch( + G_b, + G_flipped, + upsample_factor=upsample_factor, + fft_input=True, + ) + / 2.0 ) - / 2.0 - ) + del dp_b, G_b, G_flipped + torch.cuda.empty_cache() if torch.cuda.is_available() else None + + diffraction_shifts[:, :, :] = shifts_flat.reshape(H_rs, W_rs, 2) + + if method == "direct_fitting": + centers = torch.zeros((n_pos, 2), device=device, dtype=torch.float32) + shifted_dps_flat = shifted_dps.reshape(n_pos, H_dp, W_dp) + + for batch_start in tqdm( + range(0, n_pos, batch_size), + desc=f"Iteration {iteration + 1}/{iterations} (direct fitting)", + ): + batch_end = min(batch_start + batch_size, n_pos) + dp_b = shifted_dps_flat[batch_start:batch_end].float() + B = dp_b.shape[0] + batch_idx = torch.arange(B, device=device) + + # argmax: integer center estimate + flat_idx = torch.argmax(dp_b.reshape(B, -1), dim=1) + row_peak = flat_idx // W_dp + col_peak = flat_idx % W_dp + + # log-parabolic sub-pixel refinement — row direction + row_safe = row_peak.clamp(1, H_dp - 2) + vr_m = dp_b[batch_idx, row_safe - 1, col_peak].clamp(min=1e-6).log() + vr_0 = dp_b[batch_idx, row_safe, col_peak].clamp(min=1e-6).log() + vr_p = dp_b[batch_idx, row_safe + 1, col_peak].clamp(min=1e-6).log() + denom_r = vr_m + vr_p - 2.0 * vr_0 + dr = torch.where( + (denom_r < -1e-6) & (row_peak > 0) & (row_peak < H_dp - 1), + ((vr_m - vr_p) / (2.0 * denom_r)).clamp(-1.0, 1.0), + torch.zeros(B, device=device), + ) + + # log-parabolic sub-pixel refinement — col direction + col_safe = col_peak.clamp(1, W_dp - 2) + vc_m = dp_b[batch_idx, row_peak, col_safe - 1].clamp(min=1e-6).log() + vc_0 = dp_b[batch_idx, row_peak, col_safe].clamp(min=1e-6).log() + vc_p = dp_b[batch_idx, row_peak, col_safe + 1].clamp(min=1e-6).log() + denom_c = vc_m + vc_p - 2.0 * vc_0 + dc = torch.where( + (denom_c < -1e-6) & (col_peak > 0) & (col_peak < W_dp - 1), + ((vc_m - vc_p) / (2.0 * denom_c)).clamp(-1.0, 1.0), + torch.zeros(B, device=device), + ) + + centers[batch_start:batch_end, 0] = row_peak.float() + dr + centers[batch_start:batch_end, 1] = col_peak.float() + dc + + del dp_b, flat_idx, row_peak, col_peak, batch_idx + del vr_m, vr_0, vr_p, vc_m, vc_0, vc_p, dr, dc + torch.cuda.empty_cache() if torch.cuda.is_available() else None + + # fit a plane to centers across the real-space scan grid + centers_2d = centers.reshape(H_rs, W_rs, 2) + centers_fit_r, _ = fit_surface_lstsq(centers_2d[:, :, 0], mode="linear") + centers_fit_c, _ = fit_surface_lstsq(centers_2d[:, :, 1], mode="linear") - diffraction_shifts[:, :, :] = shifts.reshape(H_rs, W_rs, 2) + # shifts = mean_center - fitted_center: moves each DP toward the global mean + diffraction_shifts[:, :, 0] = H_dp / 2 - centers_fit_r + diffraction_shifts[:, :, 1] = W_dp / 2 - centers_fit_c if fit_shifts: diffraction_shifts_1, _ = fit_surface_lstsq(diffraction_shifts[:, :, 0], mode=mode) @@ -2431,25 +2517,29 @@ def dscan_correct( diffraction_shifts_old = diffraction_shifts.clone() diffraction_shifts = torch.stack((diffraction_shifts_1, diffraction_shifts_2), dim=2) - # Recompute fitted shifts in one batched pass over all scan positions. - dp_batch = (w * shifted_dps).reshape(H_rs * W_rs, H_dp, W_dp) - G_batch = torch.fft.fft2(dp_batch, dim=(-2, -1)) - - shifts_batch = diffraction_shifts.reshape(H_rs * W_rs, 2) - phase_ramp = torch.exp( - -1j - * torch.pi - * ( - kr.unsqueeze(0) * shifts_batch[:, 0][:, None, None] - + kc.unsqueeze(0) * shifts_batch[:, 1][:, None, None] + # Apply fitted shifts in batches over all scan positions. + shifted_dps_flat = shifted_dps.reshape(n_pos, H_dp, W_dp) + shifts_flat = diffraction_shifts.reshape(n_pos, 2) + + for batch_start in range(0, n_pos, batch_size): + batch_end = min(batch_start + batch_size, n_pos) + G_b = torch.fft.fft2(w * shifted_dps_flat[batch_start:batch_end], dim=(-2, -1)) + s_b = shifts_flat[batch_start:batch_end] + phase_ramp = torch.exp( + -1j + * torch.pi + * ( + kr.unsqueeze(0) * s_b[:, 0][:, None, None] + + kc.unsqueeze(0) * s_b[:, 1][:, None, None] + ) ) - ) - G_shift = G_batch * phase_ramp - shifted_dps[:, :, :, :] = torch.fft.ifft2(G_shift, dim=(-2, -1)).real.reshape( - H_rs, W_rs, H_dp, W_dp - ) + shifted_dps_flat[batch_start:batch_end] = torch.fft.ifft2( + G_b * phase_ramp, dim=(-2, -1) + ).real + del G_b, s_b, phase_ramp + torch.cuda.empty_cache() if torch.cuda.is_available() else None - if plot_aligned: + if plot: if fit_shifts: show_2d( [ From 15f22b993fee04610540b06dc32de688f118a6a8 Mon Sep 17 00:00:00 2001 From: arthurmccray Date: Mon, 1 Jun 2026 12:00:41 -0700 Subject: [PATCH 090/140] fixing OptimizerParamsType refactor, and changing SchedulerParamsType to match --- src/quantem/core/ml/optimizer_mixin.py | 14 ++++++------- .../diffractive_imaging/dataset_models.py | 2 +- .../diffractive_imaging/object_models.py | 12 +++++++---- .../diffractive_imaging/probe_models.py | 10 +++++++--- .../diffractive_imaging/ptychography_opt.py | 20 +++++++++---------- src/quantem/tomography/object_models.py | 2 +- src/quantem/tomography/tomography_opt.py | 18 ++++++++++------- 7 files changed, 45 insertions(+), 33 deletions(-) diff --git a/src/quantem/core/ml/optimizer_mixin.py b/src/quantem/core/ml/optimizer_mixin.py index f79d7661..ece31dff 100644 --- a/src/quantem/core/ml/optimizer_mixin.py +++ b/src/quantem/core/ml/optimizer_mixin.py @@ -514,7 +514,7 @@ def parse_dict(cls, d: dict): raise ValueError(f"Unknown scheduler type: {name}") -SchedulerType = ( +SchedulerParamsType = ( SchedulerParams.Plateau | SchedulerParams.Exponential | SchedulerParams.Cyclic @@ -540,7 +540,7 @@ def __init__(self): self._optimizer_params: dict[str, OptimizerParamsType] = { self.DEFAULT_OPTIMIZER_KEY: OptimizerParams.NoneOptimizer() } - self._scheduler_params: SchedulerType = SchedulerParams.NoneScheduler() + self._scheduler_params: SchedulerParamsType = SchedulerParams.NoneScheduler() # Don't call super().__init__() in mixin classes to avoid MRO issues @property @@ -587,17 +587,17 @@ def _is_single_optimizer_dict(d: dict) -> bool: return "type" in d or "name" in d @property - def scheduler_params(self) -> SchedulerType: + def scheduler_params(self) -> SchedulerParamsType: """Get the scheduler parameters.""" return self._scheduler_params @scheduler_params.setter - def scheduler_params(self, params: SchedulerType | dict): + def scheduler_params(self, params: SchedulerParamsType | dict): """Set the scheduler parameters.""" if isinstance(params, dict): params = SchedulerParams.parse_dict(d=params) - if not isinstance(params, SchedulerType): - raise TypeError(f"scheduler parameters must be a SchedulerType, got {type(params)}") + if not isinstance(params, SchedulerParamsType): + raise TypeError(f"scheduler parameters must be a SchedulerParamsType, got {type(params)}") self._scheduler_params = params @abstractmethod @@ -688,7 +688,7 @@ def _build_optimizer(self, opt_params, param_groups) -> "torch.optim.Optimizer": raise NotImplementedError(f"Unknown optimizer type: {opt_params}") def set_scheduler( - self, scheduler_params: SchedulerType | dict | None = None, num_iter: int | None = None + self, scheduler_params: SchedulerParamsType | dict | None = None, num_iter: int | None = None ) -> None: """Set the scheduler for this model.""" if scheduler_params is not None: diff --git a/src/quantem/diffractive_imaging/dataset_models.py b/src/quantem/diffractive_imaging/dataset_models.py index f663f3eb..751c9245 100644 --- a/src/quantem/diffractive_imaging/dataset_models.py +++ b/src/quantem/diffractive_imaging/dataset_models.py @@ -113,7 +113,7 @@ def get_optimization_parameters(self) -> "dict[str, list[torch.Tensor]]": def _normalize_optimizer_params(self, params): """Broadcast a single optimizer spec to the learnable descan/scan_position groups. - A single ``OptimizerType`` / single-optimizer dict (normalized to the ``"default"`` key) + A single ``OptimizerParamsType`` / single-optimizer dict (normalized to the ``"default"`` key) is fanned out to whichever groups are currently learnable, so the common single-LR caller keeps working. An explicit PPLR dict (keyed by ``descan``/``scan_positions``) passes through. """ diff --git a/src/quantem/diffractive_imaging/object_models.py b/src/quantem/diffractive_imaging/object_models.py index 3b74319b..d311d8dd 100644 --- a/src/quantem/diffractive_imaging/object_models.py +++ b/src/quantem/diffractive_imaging/object_models.py @@ -1,7 +1,7 @@ import math from abc import abstractmethod from copy import deepcopy -from typing import Any, Callable, Literal, Self, Sequence, cast +from typing import Callable, Literal, Self, Sequence, cast from warnings import warn import matplotlib.pyplot as plt @@ -14,7 +14,11 @@ from quantem.core.io.serialize import AutoSerialize from quantem.core.ml.blocks import reset_weights from quantem.core.ml.loss_functions import get_loss_module -from quantem.core.ml.optimizer_mixin import OptimizerMixin, OptimizerType, SchedulerType +from quantem.core.ml.optimizer_mixin import ( + OptimizerMixin, + OptimizerParamsType, + SchedulerParamsType, +) from quantem.core.utils.rng import RNGMixin from quantem.core.utils.validators import ( validate_arr_gt, @@ -1046,8 +1050,8 @@ def pretrain( pretrain_target: torch.Tensor | None = None, reset: bool = False, num_iters: int = 100, - optimizer_params: dict | OptimizerType | None = None, - scheduler_params: dict | SchedulerType | None = None, + optimizer_params: dict | OptimizerParamsType | None = None, + scheduler_params: dict | SchedulerParamsType | None = None, loss_fn: Callable | str = "l2", apply_constraints: bool = False, show: bool = True, diff --git a/src/quantem/diffractive_imaging/probe_models.py b/src/quantem/diffractive_imaging/probe_models.py index 6b00793a..af638b85 100644 --- a/src/quantem/diffractive_imaging/probe_models.py +++ b/src/quantem/diffractive_imaging/probe_models.py @@ -15,7 +15,11 @@ from quantem.core.io.serialize import AutoSerialize from quantem.core.ml.blocks import reset_weights from quantem.core.ml.loss_functions import get_loss_module -from quantem.core.ml.optimizer_mixin import OptimizerMixin, OptimizerType, SchedulerType +from quantem.core.ml.optimizer_mixin import ( + OptimizerMixin, + OptimizerParamsType, + SchedulerParamsType, +) from quantem.core.utils.rng import RNGMixin from quantem.core.utils.utils import electron_wavelength_angstrom, to_numpy from quantem.core.utils.validators import ( @@ -1355,8 +1359,8 @@ def pretrain( pretrain_target: torch.Tensor | None = None, reset: bool = False, num_iters: int = 100, - optimizer_params: dict | OptimizerType | None = None, - scheduler_params: dict | SchedulerType | None = None, + optimizer_params: dict | OptimizerParamsType | None = None, + scheduler_params: dict | SchedulerParamsType | None = None, loss_fn: Callable | str = "l2", apply_constraints: bool = False, show: bool = True, diff --git a/src/quantem/diffractive_imaging/ptychography_opt.py b/src/quantem/diffractive_imaging/ptychography_opt.py index c18150e0..ff1b3a2c 100644 --- a/src/quantem/diffractive_imaging/ptychography_opt.py +++ b/src/quantem/diffractive_imaging/ptychography_opt.py @@ -4,9 +4,9 @@ from quantem.core import config from quantem.core.ml.optimizer_mixin import ( OptimizerParams, - OptimizerType, + OptimizerParamsType, SchedulerParams, - SchedulerType, + SchedulerParamsType, ) from quantem.diffractive_imaging.ptychography_base import PtychographyBase @@ -23,7 +23,7 @@ class PtychographyOpt(PtychographyBase): """ OPTIMIZABLE_VALS = ["object", "probe", "dataset"] - DEFAULT_OPTIMIZER_TYPE: OptimizerType = OptimizerParams.Adam() + DEFAULT_OPTIMIZER_TYPE: OptimizerParamsType = OptimizerParams.Adam() def __init__(self, *args, **kwargs): super().__init__(*args, **kwargs) @@ -42,7 +42,7 @@ def _get_default_lr(self, key: str) -> float: # region --- explicit properties and setters --- @property - def optimizer_params(self) -> dict[str, OptimizerType]: + def optimizer_params(self) -> dict[str, OptimizerParamsType | dict[str, OptimizerParamsType]]: return { key: params for key, params in [ @@ -56,7 +56,7 @@ def optimizer_params(self) -> dict[str, OptimizerType]: @optimizer_params.setter def optimizer_params(self, d: dict) -> None: """ - Takes a dictionary mapping optimizable keys to either an ``OptimizerType`` + Takes a dictionary mapping optimizable keys to either an ``OptimizerParamsType`` dataclass or a plain dict (with optional ``"name"``/``"type"`` and ``"lr"`` keys). Missing ``"name"`` / ``"lr"`` are filled from ``DEFAULT_OPTIMIZER_TYPE`` and ``_get_default_lr`` respectively. @@ -71,7 +71,7 @@ def optimizer_params(self, d: dict) -> None: d = {k: {} for k in d} for k, v in d.items(): - if isinstance(v, OptimizerType): + if isinstance(v, OptimizerParamsType): pass # already a dataclass, pass through elif isinstance(v, dict): if not v: @@ -82,7 +82,7 @@ def optimizer_params(self, d: dict) -> None: if "lr" not in v: v["lr"] = self._get_default_lr(k) else: - raise TypeError(f"Expected OptimizerType or dict for key '{k}', got {type(v)}") + raise TypeError(f"Expected OptimizerParamsType or dict for key '{k}', got {type(v)}") if k == "object": self.obj_model.optimizer_params = v @@ -131,7 +131,7 @@ def remove_optimizer(self, key: str) -> None: self.dset.remove_optimizer() @property - def scheduler_params(self) -> dict[str, SchedulerType]: + def scheduler_params(self) -> dict[str, SchedulerParamsType]: """Returns the parameters used to set the schedulers.""" return { "object": self.obj_model.scheduler_params, @@ -142,7 +142,7 @@ def scheduler_params(self) -> dict[str, SchedulerType]: @scheduler_params.setter def scheduler_params(self, d: dict) -> None: """ - Takes a dictionary mapping optimizable keys to either a ``SchedulerType`` + Takes a dictionary mapping optimizable keys to either a ``SchedulerParamsType`` dataclass or a plain dict. Keys not present in ``d`` are set to ``SchedulerParams.NoneScheduler()`` (disables scheduling for that model). @@ -178,7 +178,7 @@ def schedulers(self) -> dict[str, "torch.optim.lr_scheduler._LRScheduler"]: schedulers["dataset"] = self.dset.scheduler return schedulers - def set_schedulers(self, params: dict[str, SchedulerType], num_iter: int | None = None): + def set_schedulers(self, params: dict[str, SchedulerParamsType], num_iter: int | None = None): """Set schedulers for each model.""" for key, scheduler_params in params.items(): if key not in self.OPTIMIZABLE_VALS: diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index 12e8a99c..c6b85b64 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -1033,7 +1033,7 @@ def _normalize_optimizer_params(self, params): """ObjectTensorDecomp requires a dict matching model.param_keys.""" if not isinstance(params, dict) or self._is_single_optimizer_dict(params): raise TypeError( - f"ObjectTensorDecomp requires dict[str, OptimizerType] keyed by " + f"ObjectTensorDecomp requires dict[str, OptimizerParamsType] keyed by " f"param_keys; got {type(params)}" ) model = _unwrap(self.model) diff --git a/src/quantem/tomography/tomography_opt.py b/src/quantem/tomography/tomography_opt.py index 2c913277..cf990379 100644 --- a/src/quantem/tomography/tomography_opt.py +++ b/src/quantem/tomography/tomography_opt.py @@ -2,7 +2,11 @@ import torch -from quantem.core.ml.optimizer_mixin import OptimizerType, SchedulerType +from quantem.core.ml.optimizer_mixin import ( + OptimizerParams, + OptimizerParamsType, + SchedulerParamsType, +) from quantem.tomography.tomography_base import TomographyBase @@ -12,7 +16,7 @@ class TomographyOpt(TomographyBase): """ OPTIMIZABLE_VALS = ["object", "pose"] - DEFAULT_OPTIMIZER_TYPE = "adam" + DEFAULT_OPTIMIZER_TYPE: OptimizerParamsType = OptimizerParams.Adam() def __init__(self, *args, **kwargs): super().__init__(*args, **kwargs) @@ -27,7 +31,7 @@ def _get_default_lr(self, key: str) -> float: raise ValueError(f"Unknown optimization key: {key}") @property - def optimizer_params(self) -> dict[str, OptimizerType | dict[str, OptimizerType]]: + def optimizer_params(self) -> dict[str, OptimizerParamsType | dict[str, OptimizerParamsType]]: return { key: params for key, params in [ @@ -38,7 +42,7 @@ def optimizer_params(self) -> dict[str, OptimizerType | dict[str, OptimizerType] } @optimizer_params.setter - def optimizer_params(self, d: dict[str, OptimizerType] | dict[str, dict]): + def optimizer_params(self, d: dict[str, OptimizerParamsType] | dict[str, dict]): """Set the optimizer parameters.""" if isinstance(d, (tuple, list)): d = {k: {} for k in d} @@ -52,7 +56,7 @@ def optimizer_params(self, d: dict[str, OptimizerType] | dict[str, dict]): if k not in targets: raise ValueError(f"Unknown optimization key: {k}") - # if not isinstance(v, OptimizerType): + # if not isinstance(v, OptimizerParamsType): # v = OptimizerParams.parse_dict(v) targets[k].optimizer_params = v @@ -100,7 +104,7 @@ def remove_optimizer(self, key: str): raise ValueError(f"Unknown optimization key: {key}") @property - def scheduler_params(self) -> dict[str, SchedulerType]: + def scheduler_params(self) -> dict[str, SchedulerParamsType]: """Returns the parameters used to set the schedulers.""" return { "object": self.obj_model.scheduler_params, @@ -136,7 +140,7 @@ def schedulers(self) -> dict[str, torch.optim.lr_scheduler._LRScheduler]: return schedulers def set_schedulers( - self, params: Mapping[str, SchedulerType | dict], num_iter: int | None = None + self, params: Mapping[str, SchedulerParamsType | dict], num_iter: int | None = None ): for key, scheduler_params in params.items(): if key == "object": From 14a146349e8fe23af1479f1be919a1b6d66a3138 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 1 Jun 2026 13:43:55 -0700 Subject: [PATCH 091/140] Tomography tests, and bug-fix on get_optimization_parameters in TomographyDatasetBase. --- src/quantem/tomography/dataset_models.py | 15 +- tests/tomography/conftest.py | 72 ++++++++ tests/tomography/test_dataset_models.py | 106 ++++++++++++ tests/tomography/test_object_models.py | 159 ++++++++++++++++++ tests/tomography/test_radon.py | 111 ++++++++++++ .../test_tomography_conventional.py | 72 ++++++++ tests/tomography/test_tomography_inr.py | 96 +++++++++++ tests/tomography/test_tomography_opt.py | 143 ++++++++++++++++ tests/tomography/test_utils.py | 78 +++++++++ 9 files changed, 843 insertions(+), 9 deletions(-) create mode 100644 tests/tomography/conftest.py create mode 100644 tests/tomography/test_dataset_models.py create mode 100644 tests/tomography/test_object_models.py create mode 100644 tests/tomography/test_radon.py create mode 100644 tests/tomography/test_tomography_conventional.py create mode 100644 tests/tomography/test_tomography_inr.py create mode 100644 tests/tomography/test_tomography_opt.py create mode 100644 tests/tomography/test_utils.py diff --git a/src/quantem/tomography/dataset_models.py b/src/quantem/tomography/dataset_models.py index bdd2e66a..4838395d 100644 --- a/src/quantem/tomography/dataset_models.py +++ b/src/quantem/tomography/dataset_models.py @@ -232,16 +232,13 @@ def from_data( # --- Optimization Parameters --- - def get_optimization_parameters(self) -> list[dict[str, Any]]: - """ - Get the parameters that should be optimized for this model, - wrapped in a single param group. + def get_optimization_parameters(self) -> dict[str, list[torch.Tensor]]: + """Single param group keyed by DEFAULT_OPTIMIZER_KEY. + + Hyperparameters are baked by ``set_optimizer``, not here — return only the tensors, + matching the ``dict[str, list[tensor]]`` contract the object models use. """ - if isinstance(self._optimizer_params, dict): - opt = next(iter(self._optimizer_params.values())) - else: - opt = self._optimizer_params - return [{"params": list(self.parameters()), **opt.params()}] + return {self.DEFAULT_OPTIMIZER_KEY: list(self.parameters())} # --- Forward pass --- @abstractmethod diff --git a/tests/tomography/conftest.py b/tests/tomography/conftest.py new file mode 100644 index 00000000..06957095 --- /dev/null +++ b/tests/tomography/conftest.py @@ -0,0 +1,72 @@ +"""Shared fixtures and markers for the tomography test suite. + +The suite is split into three tiers (see the plan / individual modules): + +* CPU, always-on -- radon, utils, object/dataset models, optimizer-param wiring. +* CPU, slow -- conventional SIRT/FBP reconstruction (``--runslow``). +* GPU, slow -- INR / KPlanes reconstruction (``requires_gpu`` + ``--runslow``). + +``torch`` and ``scikit-image`` are core dependencies of quantem, so they are always +importable; ``requires_torch`` is kept only for parity with the existing test style. The +meaningful gate is ``requires_gpu`` (CI runs CPU-only) combined with ``@pytest.mark.slow``. +""" + +import numpy as np +import pytest +import torch + +from quantem.core import config +from quantem.tomography.utils import rot_ZXZ + +# --- Markers --------------------------------------------------------------- +requires_torch = pytest.mark.skipif(not config.get("has_torch"), reason="requires torch") +requires_gpu = pytest.mark.skipif(not torch.cuda.is_available(), reason="requires a CUDA device") + + +@pytest.fixture +def torch_device() -> str: + """Device for torch-only tests. + + ``cuda:0`` when available, else ``cpu``. Note: object models that go through + ``setup_distributed`` must be built on ``cuda`` when CUDA is present (the CPU path is + only valid when no CUDA device exists), so torch-only construction tests follow this + fixture rather than hard-coding ``"cpu"``. + """ + return "cuda:0" if torch.cuda.is_available() else "cpu" + + +# --- Synthetic data -------------------------------------------------------- +def make_tilt_series(volume: torch.Tensor, angles: np.ndarray) -> np.ndarray: + """Project a volume into a tilt series with quantem's own forward model. + + Mirrors ``tomography_00_generate_phantom``: rotate by ``rot_ZXZ`` (Euler ZXZ, tilt on + the X axis) then sum along the beam axis. Using this rather than ``radon_torch`` keeps + the synthetic data consistent with the geometry the reconstructors assume. + """ + projections = [] + vol = volume.unsqueeze(0) # (1, Z, Y, X) + for angle in angles: + rotated = rot_ZXZ(vol, 0.0, float(angle), 0.0, device="cpu") + projections.append(rotated[0].sum(0)) + return torch.stack(projections).numpy().astype(np.float32) + + +@pytest.fixture(scope="module") +def phantom_volume() -> np.ndarray: + """Small deterministic (32, 32, 32) phantom with a couple of solid blocks.""" + vol = np.zeros((32, 32, 32), dtype=np.float32) + vol[8:24, 10:20, 12:22] = 1.0 + vol[18:26, 6:12, 16:24] = 0.6 + return vol + + +@pytest.fixture(scope="module") +def tilt_angles() -> np.ndarray: + """Nine tilt angles spanning -70..70 degrees.""" + return np.linspace(-70, 70, 9).astype(np.float32) + + +@pytest.fixture(scope="module") +def tilt_series(phantom_volume: np.ndarray, tilt_angles: np.ndarray) -> np.ndarray: + """Synthetic tilt series, shape (n_angles, 32, 32).""" + return make_tilt_series(torch.from_numpy(phantom_volume), tilt_angles) diff --git a/tests/tomography/test_dataset_models.py b/tests/tomography/test_dataset_models.py new file mode 100644 index 00000000..78ded427 --- /dev/null +++ b/tests/tomography/test_dataset_models.py @@ -0,0 +1,106 @@ +"""Tests for ``quantem.tomography.dataset_models``. + +Covers constraint parsing, the pixelated dataset (validation, normalisation, tilt-angle +convention, pose-parameter materialisation) and the INR / pretrain datasets. +""" + +import numpy as np +import pytest +import torch + +from quantem.tomography.dataset_models import ( + DatasetConstraintParams, + DatasetValue, + TomographyINRDataset, + TomographyINRPretrainDataset, + TomographyPixDataset, +) + +from .conftest import requires_torch + + +class TestDatasetConstraintParse: + def test_parse_base_by_name(self): + c = DatasetConstraintParams.parse_dict({"name": "base_tomography_dataset", "tv_zs": 0.1}) + assert isinstance(c, DatasetConstraintParams.BaseTomographyDatasetConstraints) + assert c.tv_zs == 0.1 + + def test_parse_base_by_type_key(self): + c = DatasetConstraintParams.parse_dict( + {"type": "base_tomography_dataset", "tv_shifts": 0.2} + ) + assert c.tv_shifts == 0.2 + + def test_unknown_name_raises(self): + with pytest.raises(ValueError): + DatasetConstraintParams.parse_dict({"name": "nope"}) + + +def _stack(nang=5, n=12, seed=0): + rng = np.random.default_rng(seed) + return (rng.random((nang, n, n)) * 10).astype(np.float32) + + +class TestTomographyPixDataset: + def test_wrong_projection_axis_raises(self): + # projections must live on axis 0 (i.e. fewer than the image dims). + bad = np.zeros((20, 5, 5), dtype=np.float32) + with pytest.raises(ValueError): + TomographyPixDataset.from_data(bad, np.linspace(-60, 60, 20).astype(np.float32)) + + def test_tilt_angles_are_negated(self): + angles = np.linspace(-40, 60, 5).astype(np.float32) + d = TomographyPixDataset.from_data(_stack(), angles) + np.testing.assert_allclose(d.tilt_angles.numpy(), -angles, atol=1e-5) + + def test_normalised_by_95th_quantile(self): + d = TomographyPixDataset.from_data(_stack(), np.linspace(-60, 60, 5).astype(np.float32)) + q95 = torch.quantile(d.tilt_stack, 0.95) + assert torch.isclose(q95, torch.tensor(1.0), atol=1e-4) + + def test_reference_idx_and_learnable_tilts(self): + # negated angles -> [40, 15, -10, -35, -60]; smallest |angle| is index 2. + angles = np.linspace(-40, 60, 5).astype(np.float32) + d = TomographyPixDataset.from_data(_stack(), angles) + assert d.reference_tilt_idx == 2 + assert d.learnable_tilts == 4 + + def test_forward_returns_dataset_value(self): + angles = np.linspace(-40, 60, 5).astype(np.float32) + d = TomographyPixDataset.from_data(_stack(nang=5, n=12), angles) + out = d.forward(0) + assert isinstance(out, DatasetValue) + assert out.target.shape == (12, 12) + assert out.tilt_angle == pytest.approx(float(-angles[0])) + + def test_to_materialises_pose_parameters(self): + d = TomographyPixDataset.from_data(_stack(), np.linspace(-60, 60, 5).astype(np.float32)) + d.to("cpu") + assert isinstance(d.z1_params, torch.nn.Parameter) + assert d.shifts_params.shape == (d.learnable_tilts, 2) + + +@requires_torch +class TestTomographyINRDataset: + def test_len_is_projections_times_pixels(self): + d = TomographyINRDataset.from_data( + _stack(nang=5, n=12), np.linspace(-60, 60, 5, dtype="f4") + ) + assert len(d) == 5 * 12 * 12 + + def test_getitem_keys(self): + d = TomographyINRDataset.from_data( + _stack(nang=5, n=12), np.linspace(-60, 60, 5, dtype="f4") + ) + item = d[0] + assert {"phi", "pixel_i", "pixel_j", "projection_idx", "target_value"} <= set(item.keys()) + + +class TestTomographyINRPretrainDataset: + def test_len_and_getitem(self): + vol = torch.rand(1, 8, 8, 8) + ds = TomographyINRPretrainDataset(pretrain_target=vol) + assert len(ds) == 8**3 + item = ds[0] + assert set(item.keys()) == {"coords", "target"} + assert item["coords"].shape == (3,) diff --git a/tests/tomography/test_object_models.py b/tests/tomography/test_object_models.py new file mode 100644 index 00000000..f9f1922c --- /dev/null +++ b/tests/tomography/test_object_models.py @@ -0,0 +1,159 @@ +"""Tests for ``quantem.tomography.object_models``. + +The constraint-parsing and ``ObjectPixelated`` tests are pure CPU. The INR / tensor-decomp +construction tests are ``requires_torch`` and follow the ``torch_device`` fixture (they must +be built on CUDA when CUDA is present; see conftest). +""" + +import numpy as np +import pytest +import torch + +from quantem.tomography.object_models import ( + ObjConstraintParams, + ObjectBase, + ObjectINR, + ObjectPixelated, + ObjectTensorDecomp, +) +from quantem.tomography.tomography_context import ReconstructionContext + +from .conftest import requires_torch + + +class TestObjConstraintParse: + def test_parse_pixelated_by_name(self): + c = ObjConstraintParams.parse_dict({"name": "obj_pixelated", "tv_vol": 0.01}) + assert isinstance(c, ObjConstraintParams.ObjPixelatedConstraints) + assert c.tv_vol == 0.01 + + def test_parse_inr_by_type_key(self): + c = ObjConstraintParams.parse_dict({"type": "obj_inr", "sparsity": 0.05}) + assert isinstance(c, ObjConstraintParams.ObjINRConstraints) + assert c.sparsity == 0.05 + + def test_parse_tensor_decomp(self): + c = ObjConstraintParams.parse_dict({"name": "obj_tensor_decomp", "tv_plane": 0.1}) + assert isinstance(c, ObjConstraintParams.ObjTensorDecompConstraints) + assert c.tv_plane == 0.1 + + def test_missing_name_raises(self): + with pytest.raises(ValueError): + ObjConstraintParams.parse_dict({"tv_vol": 0.1}) + + def test_unknown_name_raises(self): + with pytest.raises(ValueError): + ObjConstraintParams.parse_dict({"name": "obj_nope"}) + + def test_constraint_key_partitions(self): + c = ObjConstraintParams.ObjPixelatedConstraints() + assert "positivity" in c.hard_constraint_keys + assert "tv_vol" in c.soft_constraint_keys + + +class TestObjectPixelatedConstruction: + def test_from_uniform_is_zeros(self): + obj = ObjectPixelated.from_uniform(shape=(8, 8, 8), device="cpu") + assert obj.shape == (8, 8, 8) + assert torch.allclose(obj.obj, torch.zeros(8, 8, 8)) + assert obj.obj_type == "pixelated" + + def test_from_array_numpy(self): + arr = np.random.default_rng(0).random((6, 6, 6)).astype(np.float32) + obj = ObjectPixelated.from_array(arr, device="cpu") + assert obj.shape == (6, 6, 6) + assert torch.allclose(obj.obj, torch.from_numpy(arr)) + assert obj.dtype == torch.float32 + + def test_from_array_torch_is_copied(self): + t = torch.ones(4, 4, 4) + obj = ObjectPixelated.from_array(t, device="cpu") + t += 5.0 + assert torch.allclose(obj.obj, torch.ones(4, 4, 4)) # original copy untouched + + def test_obj_view_shape(self): + obj = ObjectPixelated.from_uniform(shape=(5, 6, 7), device="cpu") + assert obj.obj_view.shape == (1, 5, 6, 7) + + def test_forward_returns_obj(self): + obj = ObjectPixelated.from_array(torch.full((4, 4, 4), 2.0), device="cpu") + assert torch.allclose(obj.forward(), obj.obj) + + +class TestObjectPixelatedConstraints: + def test_positivity_clamps_negatives(self): + obj = ObjectPixelated.from_array(torch.full((4, 4, 4), -1.0), device="cpu") + obj.constraints.positivity = True + assert torch.all(obj.obj >= 0.0) + + def test_positivity_off_keeps_negatives(self): + obj = ObjectPixelated.from_array(torch.full((4, 4, 4), -1.0), device="cpu") + obj.constraints.positivity = False + assert torch.all(obj.obj < 0.0) + + def test_shrinkage_subtracts_then_floors(self): + obj = ObjectPixelated.from_array(torch.full((4, 4, 4), 1.0), device="cpu") + obj.constraints.positivity = False + obj.constraints.shrinkage = 0.25 + assert torch.allclose(obj.obj, torch.full((4, 4, 4), 0.75)) + + def test_tv_loss_scales_with_weight(self): + ctx = ReconstructionContext(obj=torch.rand(1, 1, 8, 8, 8)) + obj = ObjectPixelated.from_uniform(shape=(8, 8, 8), device="cpu") + obj.constraints.tv_vol = 1.0 + loss1 = obj.get_tv_loss(ctx) + obj.constraints.tv_vol = 2.0 + loss2 = obj.get_tv_loss(ctx) + assert torch.isclose(loss2, 2.0 * loss1) + + def test_soft_constraint_zero_when_tv_off(self): + ctx = ReconstructionContext(obj=torch.rand(1, 1, 8, 8, 8)) + obj = ObjectPixelated.from_uniform(shape=(8, 8, 8), device="cpu") + obj.constraints.tv_vol = 0.0 + assert float(obj.apply_soft_constraints(ctx).detach()) == 0.0 + + +class TestFactoryGuard: + def test_objectbase_requires_token(self): + with pytest.raises(RuntimeError): + ObjectBase(shape=(4, 4, 4)) + + +@requires_torch +class TestObjectINR: + def test_from_model_builds(self, torch_device): + from quantem.core.ml.inr import HSiren + + model = HSiren(in_features=3, out_features=1, hidden_layers=1, hidden_features=8) + obj = ObjectINR.from_model(model, shape=(16, 16, 16), device=torch_device) + assert obj.shape == (16, 16, 16) + assert obj.model is not None + + def test_optimization_parameters_single_group(self, torch_device): + from quantem.core.ml.inr import HSiren + + model = HSiren(in_features=3, out_features=1, hidden_layers=1, hidden_features=8) + obj = ObjectINR.from_model(model, shape=(16, 16, 16), device=torch_device) + groups = obj.get_optimization_parameters() + assert list(groups.keys()) == ["default"] + assert len(groups["default"]) > 0 + + +@requires_torch +class TestObjectTensorDecomp: + def _model(self, n=16): + from quantem.core.ml.models.kplanes import KPlanesTILTED + + return KPlanesTILTED( + M_features=2, resolution=(n, n, n), multiscale_res_multipliers=[1], T=2 + ) + + def test_pplr_optimization_parameter_keys(self, torch_device): + obj = ObjectTensorDecomp.from_model(self._model(), shape=(16, 16, 16), device=torch_device) + keys = set(obj.get_optimization_parameters().keys()) + assert keys == {"grids", "sigma_net", "so3"} + + def test_pretrain_not_implemented(self, torch_device): + obj = ObjectTensorDecomp.from_model(self._model(), shape=(16, 16, 16), device=torch_device) + with pytest.raises(NotImplementedError): + obj.pretrain() diff --git a/tests/tomography/test_radon.py b/tests/tomography/test_radon.py new file mode 100644 index 00000000..4f61837a --- /dev/null +++ b/tests/tomography/test_radon.py @@ -0,0 +1,111 @@ +"""Tests for the pure-torch Radon transform (``quantem.tomography.radon.radon``). + +All CPU, deterministic. Cross-checked against scikit-image where a ground truth helps. +""" + +import numpy as np +import pytest +import torch + +from quantem.tomography.radon.radon import ( + get_fourier_filter_torch, + iradon_torch, + radon_torch, +) + + +def _disk(n: int, cy: int, cx: int, r: int) -> torch.Tensor: + yy, xx = np.mgrid[0:n, 0:n] + return torch.from_numpy((((yy - cy) ** 2 + (xx - cx) ** 2) < r**2).astype(np.float32)) + + +class TestRadonShapes: + def test_2d_input_returns_angles_by_pixels(self): + img = _disk(64, 32, 32, 10) + theta = torch.linspace(0, 180, 30) + sino = radon_torch(img, theta=theta) + assert sino.shape == (30, 64) + + def test_batched_input_returns_batch_angles_pixels(self): + imgs = torch.stack([_disk(48, 24, 20, 8), _disk(48, 24, 28, 8)]) + theta = torch.linspace(0, 180, 20) + sino = radon_torch(imgs, theta=theta) + assert sino.shape == (2, 20, 48) + + def test_default_theta_is_180_angles(self): + sino = radon_torch(_disk(32, 16, 16, 6)) + assert sino.shape == (180, 32) + + def test_iradon_shapes(self): + sino = radon_torch(_disk(40, 20, 20, 8), theta=torch.linspace(0, 180, 25)) + rec = iradon_torch(sino, theta=torch.linspace(0, 180, 25)) + assert rec.shape == (40, 40) + + def test_iradon_output_size_override(self): + sino = radon_torch(_disk(40, 20, 20, 8), theta=torch.linspace(0, 180, 25)) + rec = iradon_torch(sino, theta=torch.linspace(0, 180, 25), output_size=32) + assert rec.shape == (32, 32) + + +class TestFourierFilter: + def test_even_size_ok(self): + f = get_fourier_filter_torch(64, "ramp") + assert f.shape == (1, 64) + + def test_odd_size_raises(self): + with pytest.raises(ValueError): + get_fourier_filter_torch(63, "ramp") + + def test_unknown_filter_raises(self): + with pytest.raises(ValueError): + get_fourier_filter_torch(64, "not-a-filter") + + def test_none_filter_is_all_ones(self): + f = get_fourier_filter_torch(64, None) + assert torch.allclose(f, torch.ones_like(f)) + + @pytest.mark.parametrize("name", ["ramp", "shepp-logan", "cosine", "hamming", "hann"]) + def test_named_filters_run(self, name): + f = get_fourier_filter_torch(64, name) + assert f.shape == (1, 64) + assert torch.isfinite(f).all() + + +class TestRadonBehaviour: + def test_circular_mask_zeros_corners(self): + """The forward transform masks to the inscribed circle, so corner mass is dropped.""" + img = torch.ones(32, 32) + full = img.sum() + sino = radon_torch(img, theta=torch.tensor([0.0])) + # A single 0-degree projection sums columns; total equals the masked mass < full. + assert sino.sum() < full + + def test_iradon_circle_zeros_outside(self): + sino = radon_torch(_disk(48, 24, 24, 10), theta=torch.linspace(0, 180, 30)) + rec = iradon_torch(sino, theta=torch.linspace(0, 180, 30), circle=True) + n = rec.shape[0] + yy, xx = np.mgrid[0:n, 0:n] + outside = ((yy - n // 2) ** 2 + (xx - n // 2) ** 2) > (n // 2) ** 2 + assert torch.allclose(rec[outside], torch.zeros(int(outside.sum()))) + + def test_roundtrip_recovers_structure(self): + disk = _disk(64, 32, 24, 9) + theta = torch.linspace(0, 180, 60) + rec = iradon_torch(radon_torch(disk, theta=theta), theta=theta, filter_name="ramp") + corr = np.corrcoef(disk.numpy().ravel(), rec.numpy().ravel())[0, 1] + assert corr > 0.9 + + +class TestRadonVsSkimage: + """Loose cross-check against scikit-image's reference implementation.""" + + def test_forward_matches_skimage(self): + sk = pytest.importorskip("skimage.transform") + n = 64 + disk = _disk(n, n // 2, n // 2, 12) + theta = np.linspace(0.0, 180.0, 45, endpoint=False).astype(np.float32) + ours = radon_torch(disk, theta=torch.from_numpy(theta)).numpy() # (A, N) + ref = sk.radon(disk.numpy(), theta=theta, circle=True).T # skimage: (N, A) -> (A, N) + # Different interpolation conventions; require strong agreement, not equality. + corr = np.corrcoef(ours.ravel(), ref.ravel())[0, 1] + assert corr > 0.95 diff --git a/tests/tomography/test_tomography_conventional.py b/tests/tomography/test_tomography_conventional.py new file mode 100644 index 00000000..a7cfb5e0 --- /dev/null +++ b/tests/tomography/test_tomography_conventional.py @@ -0,0 +1,72 @@ +"""End-to-end conventional (SIRT / FBP) reconstruction. + +CPU, deterministic, but marked ``slow`` because it runs a (tiny) iterative reconstruction. +Reconstructions are capped at a few iterations: the suite checks behaviour and wiring (loss +decreases, output stays physical) rather than convergence quality, so spatial agreement with +the phantom is only a loose lower bound. +""" + +import numpy as np +import pytest + +from quantem.tomography.dataset_models import TomographyPixDataset +from quantem.tomography.object_models import ObjConstraintParams, ObjectPixelated +from quantem.tomography.tomography import TomographyConventional + +pytestmark = pytest.mark.slow + + +def _build(tilt_series, tilt_angles, n): + dset = TomographyPixDataset.from_data( + tilt_series, tilt_angles, learn_shift=False, learn_tilt_axis=False + ) + obj = ObjectPixelated.from_uniform(shape=(n, n, n), device="cpu") + return TomographyConventional.from_models( + dset=dset, obj_model=obj, device="cpu", verbose=False + ) + + +class TestSIRT: + def test_loss_decreases_and_output_physical(self, phantom_volume, tilt_series, tilt_angles): + n = phantom_volume.shape[0] + tomo = _build(tilt_series, tilt_angles, n) + tomo.reconstruct( + num_iter=4, + mode="sirt", + obj_constraints=ObjConstraintParams.ObjPixelatedConstraints(positivity=True), + ) + losses = tomo.epoch_losses + assert tomo.num_epochs == 4 + assert losses[-1] < losses[0] + rec = tomo.obj_model.obj.detach().cpu().numpy() + assert np.isfinite(rec).all() + assert rec.min() >= 0.0 # positivity + + def test_recon_correlates_with_phantom(self, phantom_volume, tilt_series, tilt_angles): + n = phantom_volume.shape[0] + tomo = _build(tilt_series, tilt_angles, n) + tomo.reconstruct( + num_iter=4, + mode="sirt", + obj_constraints=ObjConstraintParams.ObjPixelatedConstraints(positivity=True), + ) + rec = tomo.obj_model.obj.detach().cpu().numpy() + corr = np.corrcoef(rec.ravel(), phantom_volume.ravel())[0, 1] + assert corr > 0.15 # loose: only a handful of iterations + + def test_obj_constraints_accepts_dict(self, phantom_volume, tilt_series, tilt_angles): + n = phantom_volume.shape[0] + tomo = _build(tilt_series, tilt_angles, n) + tomo.reconstruct(num_iter=2, mode="sirt", obj_constraints={"name": "obj_pixelated"}) + assert tomo.num_epochs == 2 + + +class TestFBP: + def test_fbp_runs_single_epoch(self, phantom_volume, tilt_series, tilt_angles): + n = phantom_volume.shape[0] + tomo = _build(tilt_series, tilt_angles, n) + tomo.reconstruct(num_iter=5, mode="fbp") + # FBP breaks after the first epoch regardless of num_iter. + assert tomo.num_epochs == 1 + rec = tomo.obj_model.obj.detach().cpu().numpy() + assert np.isfinite(rec).all() diff --git a/tests/tomography/test_tomography_inr.py b/tests/tomography/test_tomography_inr.py new file mode 100644 index 00000000..fbd5f1a1 --- /dev/null +++ b/tests/tomography/test_tomography_inr.py @@ -0,0 +1,96 @@ +"""End-to-end INR / KPlanes (tensor-decomposition) reconstruction. + +These exercise the full learned-reconstruction path (model + pose optimisation, autocast, +spawned dataloader workers), so they are gated behind ``requires_gpu`` and ``slow`` and only +run locally with ``--runslow``. Reconstructions are capped at 4 iterations; the assertion is +loss-decreases plus finite output, not convergence quality. + +The ``num_workers=2`` is required, not incidental: ``setup_dataloader`` hard-codes +``multiprocessing_context="spawn"``, which is invalid with ``num_workers=0``. +""" + +import numpy as np +import pytest +import torch + +from quantem.tomography.dataset_models import TomographyINRDataset +from quantem.tomography.object_models import ObjectTensorDecomp +from quantem.tomography.tomography import Tomography +from quantem.tomography.tomography_lite import TomographyLiteConv, TomographyLiteINR + +from .conftest import make_tilt_series, requires_gpu + +pytestmark = [requires_gpu, pytest.mark.slow] + +DEVICE = "cuda:0" + + +@pytest.fixture(scope="module") +def small_phantom(): + vol = torch.zeros(1, 24, 24, 24) + vol[0, 6:18, 6:14, 8:16] = 1.0 + angles = np.linspace(-60, 60, 7).astype(np.float32) + series = make_tilt_series(vol[0], angles) + return series, angles + + +class TestLiteINR: + def test_reconstruct_reduces_loss(self, small_phantom): + series, angles = small_phantom + tomo = TomographyLiteINR.from_dataset( + tilt_series=series, tilt_angles=angles, device=DEVICE + ) + tomo.reconstruct(num_iter=4, num_workers=2, batch_size=256, learn_pose=True) + losses = tomo.epoch_losses + assert len(losses) == 4 + assert losses[-1] < losses[0] + view = tomo.obj_model.obj_view + assert view.shape == (1, 24, 24, 24) + assert np.isfinite(view).all() + + +class TestLiteConv: + def test_smoke(self, small_phantom): + series, angles = small_phantom + tomo = TomographyLiteConv.from_dataset( + tilt_series=series, tilt_angles=angles, device=DEVICE + ) + tomo.reconstruct(num_iter=3, mode="sirt") + assert tomo.num_epochs == 3 + assert np.isfinite(tomo.obj_model.obj.detach().cpu().numpy()).all() + + +class TestKPlanes: + def test_pplr_reconstruct_reduces_loss(self, small_phantom): + from quantem.core.ml.models.kplanes import KPlanesTILTED + from quantem.core.ml.optimizer_mixin import OptimizerParams, SchedulerParams + + series, angles = small_phantom + n = series.shape[1] + model = KPlanesTILTED( + M_features=2, resolution=(n, n, n), multiscale_res_multipliers=[1], T=2 + ) + obj = ObjectTensorDecomp.from_model(model, shape=(n, n, n), device=DEVICE) + dset = TomographyINRDataset.from_data(series, angles) + tomo = Tomography.from_models(dset=dset, obj_model=obj, device=DEVICE, verbose=False) + tomo.reconstruct( + optimizer_params={ + "object": { + "grids": OptimizerParams.Adam(lr=1e-2), + "sigma_net": OptimizerParams.Adam(lr=1e-3), + "so3": OptimizerParams.Adam(lr=1e-2), + }, + "pose": OptimizerParams.Adam(lr=1e-2), + }, + scheduler_params={ + "object": SchedulerParams.CosineAnnealing(T_max=4), + "pose": SchedulerParams.CosineAnnealing(T_max=4), + }, + num_iter=4, + batch_size=256, + num_samples_per_ray=20, + num_workers=2, + ) + losses = tomo.epoch_losses + assert len(losses) == 4 + assert losses[-1] < losses[0] diff --git a/tests/tomography/test_tomography_opt.py b/tests/tomography/test_tomography_opt.py new file mode 100644 index 00000000..4ec56a13 --- /dev/null +++ b/tests/tomography/test_tomography_opt.py @@ -0,0 +1,143 @@ +"""Tests for the tomography optimizer / scheduler wiring (``TomographyOpt``). + +This is the surface the PPLR ``OptimizerParamsType`` / ``SchedulerParamsType`` refactor +touched. In particular, ``test_set_optimizers_builds_object_and_pose`` and the PPLR test +regression-guard the pose-optimizer path: ``TomographyDatasetBase.get_optimization_parameters`` +must return a ``dict[str, list[tensor]]`` (it previously returned a ``list`` and crashed +``set_optimizer`` with ``TypeError: unhashable type: 'dict'``). + +Construction only -- no forward passes -- so these run on CPU under CI. +""" + +import numpy as np +import pytest + +from quantem.core.ml.optimizer_mixin import OptimizerParams, SchedulerParams +from quantem.tomography.dataset_models import TomographyINRDataset +from quantem.tomography.object_models import ObjectINR, ObjectTensorDecomp +from quantem.tomography.tomography import Tomography + +from .conftest import requires_torch + + +def _tilts(nang=5, n=12): + rng = np.random.default_rng(0) + angles = np.linspace(-60, 60, nang).astype(np.float32) + stack = rng.random((nang, n, n)).astype(np.float32) + return stack, angles + + +def _inr_tomography(device): + from quantem.core.ml.inr import HSiren + + model = HSiren(in_features=3, out_features=1, hidden_layers=1, hidden_features=8) + obj = ObjectINR.from_model(model, shape=(16, 16, 16), device=device) + stack, angles = _tilts() + dset = TomographyINRDataset.from_data(stack, angles) + return Tomography.from_models(dset=dset, obj_model=obj, device=device, verbose=False) + + +def _td_tomography(device): + from quantem.core.ml.models.kplanes import KPlanesTILTED + + model = KPlanesTILTED( + M_features=2, resolution=(16, 16, 16), multiscale_res_multipliers=[1], T=2 + ) + obj = ObjectTensorDecomp.from_model(model, shape=(16, 16, 16), device=device) + stack, angles = _tilts() + dset = TomographyINRDataset.from_data(stack, angles) + return Tomography.from_models(dset=dset, obj_model=obj, device=device, verbose=False) + + +@requires_torch +class TestOptimizerParams: + def test_setter_getter_roundtrip(self, torch_device): + tomo = _inr_tomography(torch_device) + tomo.optimizer_params = { + "object": OptimizerParams.Adam(lr=1e-3), + "pose": OptimizerParams.Adam(lr=1e-2), + } + assert set(tomo.optimizer_params.keys()) == {"object", "pose"} + + def test_unknown_key_raises(self, torch_device): + tomo = _inr_tomography(torch_device) + with pytest.raises(ValueError): + tomo.optimizer_params = {"banana": OptimizerParams.Adam(lr=1e-3)} + + def test_set_optimizers_builds_object_and_pose(self, torch_device): + """Regression guard: the pose path must not raise (see module docstring).""" + tomo = _inr_tomography(torch_device) + tomo.optimizer_params = { + "object": OptimizerParams.Adam(lr=1e-3), + "pose": OptimizerParams.Adam(lr=1e-2), + } + tomo.set_optimizers() + assert set(tomo.optimizers.keys()) == {"object", "pose"} + + def test_current_lrs(self, torch_device): + tomo = _inr_tomography(torch_device) + tomo.optimizer_params = { + "object": OptimizerParams.Adam(lr=1e-3), + "pose": OptimizerParams.Adam(lr=1e-2), + } + tomo.set_optimizers() + lrs = tomo.get_current_lrs() + assert set(lrs.keys()) == {"object", "pose"} + assert lrs["object"] == pytest.approx(1e-3) + assert lrs["pose"] == pytest.approx(1e-2) + + def test_remove_optimizer(self, torch_device): + tomo = _inr_tomography(torch_device) + tomo.optimizer_params = { + "object": OptimizerParams.Adam(lr=1e-3), + "pose": OptimizerParams.Adam(lr=1e-2), + } + tomo.set_optimizers() + tomo.remove_optimizer("object") + assert "object" not in tomo.optimizers + assert "pose" in tomo.optimizers + + def test_pplr_object_groups(self, torch_device): + """Per-parameter LR: object optimizer carries one torch param group per key.""" + tomo = _td_tomography(torch_device) + tomo.optimizer_params = { + "object": { + "grids": OptimizerParams.Adam(lr=1e-2), + "sigma_net": OptimizerParams.Adam(lr=1e-3), + "so3": OptimizerParams.Adam(lr=1e-2), + }, + "pose": OptimizerParams.Adam(lr=1e-2), + } + tomo.set_optimizers() + assert len(tomo.optimizers["object"].param_groups) == 3 + assert "pose" in tomo.optimizers + + +@requires_torch +class TestSchedulerParams: + def test_scheduler_setter_getter(self, torch_device): + tomo = _inr_tomography(torch_device) + tomo.scheduler_params = { + "object": SchedulerParams.CosineAnnealing(T_max=10), + "pose": SchedulerParams.CosineAnnealing(T_max=10), + } + assert set(tomo.scheduler_params.keys()) == {"object", "pose"} + + def test_set_schedulers_builds(self, torch_device): + tomo = _inr_tomography(torch_device) + tomo.optimizer_params = { + "object": OptimizerParams.Adam(lr=1e-3), + "pose": OptimizerParams.Adam(lr=1e-2), + } + tomo.set_optimizers() + tomo.scheduler_params = { + "object": SchedulerParams.CosineAnnealing(T_max=10), + "pose": SchedulerParams.CosineAnnealing(T_max=10), + } + tomo.set_schedulers(tomo.scheduler_params, num_iter=10) + assert set(tomo.schedulers.keys()) == {"object", "pose"} + + def test_bad_scheduler_type_raises(self, torch_device): + tomo = _inr_tomography(torch_device) + with pytest.raises(TypeError): + tomo.obj_model.scheduler_params = 123 diff --git a/tests/tomography/test_utils.py b/tests/tomography/test_utils.py new file mode 100644 index 00000000..1fa6a47c --- /dev/null +++ b/tests/tomography/test_utils.py @@ -0,0 +1,78 @@ +"""Tests for ``quantem.tomography.utils``: 1D total-variation loss and the +differentiable ZXZ rotation operators. All CPU.""" + +import pytest +import torch + +from quantem.tomography.utils import ( + differentiable_rotz_vectorized, + rot_ZXZ, + tv_loss_1d, +) + + +class TestTVLoss1D: + def test_constant_input_is_zero(self): + assert tv_loss_1d(torch.ones(10)) == 0.0 + + def test_known_value_mean(self): + # diffs are [1, 1, 1], abs-mean = 1.0 + x = torch.tensor([0.0, 1.0, 2.0, 3.0]) + assert torch.isclose(tv_loss_1d(x, reduction="mean"), torch.tensor(1.0)) + + def test_known_value_sum(self): + x = torch.tensor([0.0, 1.0, 2.0, 3.0]) + assert torch.isclose(tv_loss_1d(x, reduction="sum"), torch.tensor(3.0)) + + def test_reduction_none_shape(self): + x = torch.zeros(2, 5) + out = tv_loss_1d(x, reduction="none") + assert out.shape == (2, 4) + + def test_bad_reduction_raises(self): + with pytest.raises(ValueError): + tv_loss_1d(torch.zeros(4), reduction="median") + + +def _block_volume(n: int = 16) -> torch.Tensor: + """(1, n, n, n) volume with an off-centre block so rotations are detectable.""" + vol = torch.zeros(1, n, n, n) + vol[0, 4:12, 4:10, 5:11] = 1.0 + return vol + + +class TestRotations: + def test_zero_rotation_is_identity(self): + vol = _block_volume() + out = rot_ZXZ(vol, 0.0, 0.0, 0.0, device="cpu") + assert torch.max(torch.abs(out - vol)) < 1e-4 + + def test_rotation_preserves_mass(self): + vol = _block_volume() + rotated = rot_ZXZ(vol, 0.0, 30.0, 0.0, device="cpu") + rel_err = abs(float(rotated.sum()) - float(vol.sum())) / float(vol.sum()) + assert rel_err < 0.02 + + def test_accepts_python_float_and_tensor_angle(self): + vol = _block_volume() + out_float = rot_ZXZ(vol, 0.0, 25.0, 0.0, device="cpu") + out_tensor = rot_ZXZ( + vol, + torch.tensor(0.0), + torch.tensor(25.0), + torch.tensor(0.0), + device="cpu", + ) + assert torch.allclose(out_float, out_tensor, atol=1e-5) + + def test_rotation_changes_volume(self): + vol = _block_volume() + rotated = rot_ZXZ(vol, 0.0, 90.0, 0.0, device="cpu") + assert torch.max(torch.abs(rotated - vol)) > 0.1 + + def test_gradient_flows_through_rotation(self): + vol = _block_volume().requires_grad_(True) + out = differentiable_rotz_vectorized(vol, torch.tensor(20.0)) + out.sum().backward() + assert vol.grad is not None + assert torch.isfinite(vol.grad).all() From 8260c5b0a984562336f0665a898c00eae0296bf7 Mon Sep 17 00:00:00 2001 From: cedriclim1 Date: Mon, 1 Jun 2026 14:43:09 -0700 Subject: [PATCH 092/140] Fix latent bugs in tomography optimizer wiring, constraints, and radon step_optimizers and zero_grad_all looped over optimizer_params and stepped both the object and pose optimizers on every pass, so with pose optimization enabled each optimizer took two Adam steps per batch. Gate by key, matching step_schedulers. Also: - pass num_iter to set_schedulers on the reset_dset path so cosine/linear/ exponential schedulers get a valid T_max - scheduler_params setter no longer mutates the caller's dict - drop the non-existent tv_plane key from ObjINRConstraints.soft_constraint_keys (it crashed Constraints.__str__) - ObjectPixelated.get_tv_loss now takes TV over the trailing spatial dims, so it handles a 3D volume, obj_view's [1, D, H, W], and a multimodal [C, D, H, W] - remove an unreachable duplicate branch in TomographyINRDataset.forward - align iradon_torch's default theta with radon_torch / scikit-image (endpoint excluded) Add regression tests covering each fix. --- src/quantem/tomography/dataset_models.py | 2 - src/quantem/tomography/object_models.py | 16 ++++--- src/quantem/tomography/radon/radon.py | 3 +- src/quantem/tomography/tomography.py | 2 +- src/quantem/tomography/tomography_opt.py | 19 ++++---- tests/tomography/test_dataset_models.py | 29 +++++++++++++ tests/tomography/test_object_models.py | 40 ++++++++++++++++- tests/tomography/test_radon.py | 11 +++++ tests/tomography/test_tomography_opt.py | 55 ++++++++++++++++++++++++ 9 files changed, 156 insertions(+), 21 deletions(-) diff --git a/src/quantem/tomography/dataset_models.py b/src/quantem/tomography/dataset_models.py index 4838395d..2255636c 100644 --- a/src/quantem/tomography/dataset_models.py +++ b/src/quantem/tomography/dataset_models.py @@ -486,8 +486,6 @@ def forward(self, dummy_input: Any = None): return shifts, torch.zeros_like(z1), torch.zeros_like(z3) elif self.learn_tilt_axis: return torch.zeros_like(shifts), z1, z3 - elif self.learn_shift and self.learn_tilt_axis: - return shifts, z1, z3 else: return torch.zeros_like(shifts), torch.zeros_like(z1), torch.zeros_like(z3) diff --git a/src/quantem/tomography/object_models.py b/src/quantem/tomography/object_models.py index c6b85b64..817e7ed5 100644 --- a/src/quantem/tomography/object_models.py +++ b/src/quantem/tomography/object_models.py @@ -101,7 +101,7 @@ class ObjINRConstraints(Constraints): sparsity: float = 0.0 _name: str = "obj_inr" - soft_constraint_keys = ["tv_vol", "tv_plane", "sparsity"] + soft_constraint_keys = ["tv_vol", "sparsity"] hard_constraint_keys = ["positivity", "shrinkage"] @dataclass @@ -436,12 +436,16 @@ def forward(self, coords=None) -> torch.Tensor: # --- Defining the TV loss --- def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: assert ctx.obj is not None, "ObjectPixelated requires ctx.obj to be set" - tv_d = torch.pow(ctx.obj[:, :, 1:, :, :] - ctx.obj[:, :, :-1, :, :], 2).sum() - tv_h = torch.pow(ctx.obj[:, :, :, 1:, :] - ctx.obj[:, :, :, :-1, :], 2).sum() - tv_w = torch.pow(ctx.obj[:, :, :, :, 1:] - ctx.obj[:, :, :, :, :-1], 2).sum() + # TV over the three trailing spatial dims, leaving any leading channel/batch axes + # intact. Works for a 3-D volume, obj_view's [1, D, H, W], and a multimodal + # [C, D, H, W] (channels = elemental compositions), matching the INR / tensor-decomp + # convention where the object carries a leading channel dimension. + tv_d = torch.pow(ctx.obj[..., 1:, :, :] - ctx.obj[..., :-1, :, :], 2).sum() + tv_h = torch.pow(ctx.obj[..., :, 1:, :] - ctx.obj[..., :, :-1, :], 2).sum() + tv_w = torch.pow(ctx.obj[..., :, :, 1:] - ctx.obj[..., :, :, :-1], 2).sum() tv_loss = tv_d + tv_h + tv_w - return tv_loss * self.constraints.tv_vol / (torch.prod(torch.tensor(ctx.obj.shape))) + return tv_loss * self.constraints.tv_vol / ctx.obj.numel() # --- Helper Functions --- def to(self, device: str | torch.device): @@ -934,7 +938,7 @@ def get_tv_loss(self, ctx: ReconstructionContext) -> torch.Tensor: Gets the summed total variational loss for the tensor decomposition model. _get_plane_tv_loss: Total-variation across the planes. - _get_volume_tv_loss: Isotropic volume TV + _get_volume_tv_loss: Isotropic volume TV """ assert ctx.coords is not None, "Coordinates must be provided for TV loss" assert ctx.pred is not None, "Prediction must be provided for TV loss" diff --git a/src/quantem/tomography/radon/radon.py b/src/quantem/tomography/radon/radon.py index 8510e570..ca133db3 100644 --- a/src/quantem/tomography/radon/radon.py +++ b/src/quantem/tomography/radon/radon.py @@ -91,7 +91,8 @@ def iradon_torch( sinograms = sinograms.unsqueeze(0) B, A, N = sinograms.shape device = device or sinograms.device - theta = theta if theta is not None else torch.linspace(0, 180, steps=A, device=device) + # Match radon_torch / scikit-image: A angles evenly spanning [0, 180) (endpoint excluded). + theta = theta if theta is not None else torch.linspace(0, 180, steps=A + 1, device=device)[:-1] if output_size is None: output_size = N if circle else int((N**2 / 2) ** 0.5) diff --git a/src/quantem/tomography/tomography.py b/src/quantem/tomography/tomography.py index 8976272e..f86095ad 100644 --- a/src/quantem/tomography/tomography.py +++ b/src/quantem/tomography/tomography.py @@ -143,7 +143,7 @@ def reconstruct( self.set_optimizers() if scheduler_params is not None: self.scheduler_params = scheduler_params - self.set_schedulers(self.scheduler_params) + self.set_schedulers(self.scheduler_params, num_iter=num_iter) self.dataloader, self.sampler, self.val_dataloader, self.val_sampler = ( self.setup_dataloader( diff --git a/src/quantem/tomography/tomography_opt.py b/src/quantem/tomography/tomography_opt.py index cf990379..7f98fabd 100644 --- a/src/quantem/tomography/tomography_opt.py +++ b/src/quantem/tomography/tomography_opt.py @@ -114,7 +114,8 @@ def scheduler_params(self) -> dict[str, SchedulerParamsType]: @scheduler_params.setter def scheduler_params(self, d: dict): """Set the scheduler parameters.""" - self._scheduler_params = d.copy() if d else {} + d = dict(d) if d else {} + self._scheduler_params = d.copy() for key in self.OPTIMIZABLE_VALS: if key not in d: @@ -152,21 +153,21 @@ def set_schedulers( def step_optimizers(self): for key in self.optimizer_params.keys(): - if self.obj_model.has_optimizer(): - self.obj_model.step_optimizer() - if self.dset.has_optimizer(): - self.dset.step_optimizer() if key not in self.OPTIMIZABLE_VALS: raise ValueError(f"Unknown optimization key: {key}") + if key == "object" and self.obj_model.has_optimizer(): + self.obj_model.step_optimizer() + elif key == "pose" and self.dset.has_optimizer(): + self.dset.step_optimizer() def zero_grad_all(self): for key in self.optimizer_params.keys(): - if self.obj_model.has_optimizer(): - self.obj_model.zero_optimizer_grad() - if self.dset.has_optimizer(): - self.dset.zero_optimizer_grad() if key not in self.OPTIMIZABLE_VALS: raise ValueError(f"Unknown optimization key: {key}") + if key == "object" and self.obj_model.has_optimizer(): + self.obj_model.zero_optimizer_grad() + elif key == "pose" and self.dset.has_optimizer(): + self.dset.zero_optimizer_grad() def step_schedulers(self, loss: float | None = None): for key in self.scheduler_params.keys(): diff --git a/tests/tomography/test_dataset_models.py b/tests/tomography/test_dataset_models.py index 78ded427..9ebd99dc 100644 --- a/tests/tomography/test_dataset_models.py +++ b/tests/tomography/test_dataset_models.py @@ -95,6 +95,35 @@ def test_getitem_keys(self): item = d[0] assert {"phi", "pixel_i", "pixel_j", "projection_idx", "target_value"} <= set(item.keys()) + @pytest.mark.parametrize( + "learn_shift,learn_tilt_axis", + [(True, True), (True, False), (False, True), (False, False)], + ) + def test_forward_gates_shift_and_tilt(self, learn_shift, learn_tilt_axis): + """``forward`` zeros the disabled component and passes the enabled one through. + + Guards the gating after removing the unreachable duplicate branch: shifts are + controlled by ``learn_shift``; the z1/z3 Euler angles by ``learn_tilt_axis``. + """ + d = TomographyINRDataset.from_data( + _stack(nang=5, n=12), + np.linspace(-60, 60, 5, dtype="f4"), + learn_shift=learn_shift, + learn_tilt_axis=learn_tilt_axis, + ) + d.to("cpu") + # Make every pose parameter non-zero so the gating is observable by value. + for p in (d.z1_params, d.z3_params, d.shifts_params): + p.data.fill_(1.0) + d._z1_ref = torch.ones_like(d._z1_ref) + d._z3_ref = torch.ones_like(d._z3_ref) + d._shifts_ref = torch.ones_like(d._shifts_ref) + + shifts, z1, z3 = d.forward(None) + assert bool(shifts.any()) == learn_shift + assert bool(z1.any()) == learn_tilt_axis + assert bool(z3.any()) == learn_tilt_axis + class TestTomographyINRPretrainDataset: def test_len_and_getitem(self): diff --git a/tests/tomography/test_object_models.py b/tests/tomography/test_object_models.py index f9f1922c..b200d2b9 100644 --- a/tests/tomography/test_object_models.py +++ b/tests/tomography/test_object_models.py @@ -50,6 +50,22 @@ def test_constraint_key_partitions(self): assert "positivity" in c.hard_constraint_keys assert "tv_vol" in c.soft_constraint_keys + def test_constraint_keys_are_real_fields(self): + """Regression: every soft/hard key must be an attribute, so __str__ never raises. + + ``ObjINRConstraints`` previously listed ``tv_plane`` (a field it does not have), which + made ``str(constraints)`` blow up with AttributeError via ``Constraints.__str__``. + """ + for cls in ( + ObjConstraintParams.ObjPixelatedConstraints, + ObjConstraintParams.ObjINRConstraints, + ObjConstraintParams.ObjTensorDecompConstraints, + ): + c = cls() + for key in c.soft_constraint_keys + c.hard_constraint_keys: + assert hasattr(c, key), f"{cls.__name__} lists missing key {key!r}" + assert isinstance(str(c), str) # must not raise + class TestObjectPixelatedConstruction: def test_from_uniform_is_zeros(self): @@ -98,7 +114,8 @@ def test_shrinkage_subtracts_then_floors(self): assert torch.allclose(obj.obj, torch.full((4, 4, 4), 0.75)) def test_tv_loss_scales_with_weight(self): - ctx = ReconstructionContext(obj=torch.rand(1, 1, 8, 8, 8)) + # ctx.obj is the 3-D pixelated volume (D, H, W), matching ObjectPixelated._obj. + ctx = ReconstructionContext(obj=torch.rand(8, 8, 8)) obj = ObjectPixelated.from_uniform(shape=(8, 8, 8), device="cpu") obj.constraints.tv_vol = 1.0 loss1 = obj.get_tv_loss(ctx) @@ -106,8 +123,27 @@ def test_tv_loss_scales_with_weight(self): loss2 = obj.get_tv_loss(ctx) assert torch.isclose(loss2, 2.0 * loss1) + @pytest.mark.parametrize( + "shape", + [ + (8, 8, 8), # bare 3-D volume + (1, 8, 8, 8), # obj_view layout [C=1, D, H, W] + (3, 8, 8, 8), # multimodal [C, D, H, W] (e.g. 3 elemental channels) + ], + ) + def test_tv_loss_rank_agnostic_finite_and_positive(self, shape): + """Regression: get_tv_loss takes TV over the trailing spatial dims for any leading + channel/batch axes -- not the old 5-D-only indexing. Supports multimodal [C, ...].""" + ctx = ReconstructionContext(obj=torch.rand(*shape)) + obj = ObjectPixelated.from_uniform(shape=(8, 8, 8), device="cpu") + obj.constraints.tv_vol = 1.0 + loss = obj.get_tv_loss(ctx) + assert loss.ndim == 0 + assert torch.isfinite(loss) + assert loss > 0.0 # random volume has non-zero total variation + def test_soft_constraint_zero_when_tv_off(self): - ctx = ReconstructionContext(obj=torch.rand(1, 1, 8, 8, 8)) + ctx = ReconstructionContext(obj=torch.rand(8, 8, 8)) obj = ObjectPixelated.from_uniform(shape=(8, 8, 8), device="cpu") obj.constraints.tv_vol = 0.0 assert float(obj.apply_soft_constraints(ctx).detach()) == 0.0 diff --git a/tests/tomography/test_radon.py b/tests/tomography/test_radon.py index 4f61837a..41516f03 100644 --- a/tests/tomography/test_radon.py +++ b/tests/tomography/test_radon.py @@ -95,6 +95,17 @@ def test_roundtrip_recovers_structure(self): corr = np.corrcoef(disk.numpy().ravel(), rec.numpy().ravel())[0, 1] assert corr > 0.9 + def test_default_theta_roundtrip_is_consistent(self): + """radon and iradon must share an angle convention when ``theta`` is defaulted. + + iradon's default previously included the 180-degree endpoint while radon's did not, + so a default-theta round-trip sampled mismatched angles. + """ + disk = _disk(64, 32, 28, 10) + rec = iradon_torch(radon_torch(disk), filter_name="ramp") # both default theta + corr = np.corrcoef(disk.numpy().ravel(), rec.numpy().ravel())[0, 1] + assert corr > 0.9 + class TestRadonVsSkimage: """Loose cross-check against scikit-image's reference implementation.""" diff --git a/tests/tomography/test_tomography_opt.py b/tests/tomography/test_tomography_opt.py index 4ec56a13..6c597c90 100644 --- a/tests/tomography/test_tomography_opt.py +++ b/tests/tomography/test_tomography_opt.py @@ -112,6 +112,54 @@ def test_pplr_object_groups(self, torch_device): assert len(tomo.optimizers["object"].param_groups) == 3 assert "pose" in tomo.optimizers + def test_step_optimizers_steps_each_once(self, torch_device, monkeypatch): + """Regression: with object+pose, each optimizer must step exactly once per call. + + ``step_optimizers`` previously looped over both keys and stepped *both* optimizers on + every pass, so each took two Adam steps per batch. + """ + tomo = _inr_tomography(torch_device) + tomo.optimizer_params = { + "object": OptimizerParams.Adam(lr=1e-3), + "pose": OptimizerParams.Adam(lr=1e-2), + } + tomo.set_optimizers() + assert set(tomo.optimizers.keys()) == {"object", "pose"} # both optimizers live + + counts = {"object": 0, "pose": 0} + monkeypatch.setattr( + tomo.obj_model, + "step_optimizer", + lambda: counts.__setitem__("object", counts["object"] + 1), + ) + monkeypatch.setattr( + tomo.dset, "step_optimizer", lambda: counts.__setitem__("pose", counts["pose"] + 1) + ) + tomo.step_optimizers() + assert counts == {"object": 1, "pose": 1} + + def test_zero_grad_all_zeros_each_once(self, torch_device, monkeypatch): + """Companion to the step regression: zero_grad_all must touch each optimizer once.""" + tomo = _inr_tomography(torch_device) + tomo.optimizer_params = { + "object": OptimizerParams.Adam(lr=1e-3), + "pose": OptimizerParams.Adam(lr=1e-2), + } + tomo.set_optimizers() + counts = {"object": 0, "pose": 0} + monkeypatch.setattr( + tomo.obj_model, + "zero_optimizer_grad", + lambda: counts.__setitem__("object", counts["object"] + 1), + ) + monkeypatch.setattr( + tomo.dset, + "zero_optimizer_grad", + lambda: counts.__setitem__("pose", counts["pose"] + 1), + ) + tomo.zero_grad_all() + assert counts == {"object": 1, "pose": 1} + @requires_torch class TestSchedulerParams: @@ -141,3 +189,10 @@ def test_bad_scheduler_type_raises(self, torch_device): tomo = _inr_tomography(torch_device) with pytest.raises(TypeError): tomo.obj_model.scheduler_params = 123 + + def test_setter_does_not_mutate_caller_dict(self, torch_device): + """Regression: the setter must not inject missing keys into the caller's dict.""" + tomo = _inr_tomography(torch_device) + d = {"object": SchedulerParams.CosineAnnealing(T_max=10)} + tomo.scheduler_params = d + assert set(d.keys()) == {"object"} # "pose" must not have been added to the input From fd2b2816e0ae1a45940618c47dc563dd14f833ec Mon Sep 17 00:00:00 2001 From: cophus Date: Tue, 2 Dec 2025 13:11:35 -0800 Subject: [PATCH 093/140] adding support for 3d dm4 files --> 4dstem --- src/quantem/core/io/file_readers.py | 269 +++++++++++++++++++++------- 1 file changed, 204 insertions(+), 65 deletions(-) diff --git a/src/quantem/core/io/file_readers.py b/src/quantem/core/io/file_readers.py index 4fe72645..440a74fe 100644 --- a/src/quantem/core/io/file_readers.py +++ b/src/quantem/core/io/file_readers.py @@ -4,6 +4,7 @@ from typing import Any import h5py +import numpy as np from quantem.core.datastructures import Dataset as Dataset from quantem.core.datastructures import Dataset2d as Dataset2d @@ -15,67 +16,136 @@ def read_4dstem( file_path: str | PathLike, file_type: str | None = None, dataset_index: int | None = None, - hot_pixel_filter: bool = False, + scan_length: int | None = None, + scan_axis: int = 0, + transpose_scan_axes: bool = False, **kwargs, ) -> Dataset4dstem: """ - File reader for 4D-STEM data + File reader for 4D-STEM data. Parameters ---------- - file_path: str | PathLike - Path to data - file_type: str - The type of file reader needed. See rosettasciio for supported formats + file_path : str | PathLike + Path to data. + file_type : str, optional + The type of file reader needed. See RosettaSciIO for supported formats: https://hyperspy.org/rosettasciio/supported_formats/index.html - dataset_index: int, optional + dataset_index : int, optional Index of the dataset to load if file contains multiple datasets. If None, automatically selects the first 4D dataset found. - hot_pixel_filter: bool, optional - If True, detect and replace hot detector pixels immediately after - loading using `quantem.core.utils.filter.filter_hot_pixels` with its - default parameters. For custom thresholds, call `filter_hot_pixels` - directly on the array. - **kwargs: dict - Additional keyword arguments to pass to the file reader. - - Other Parameters - ---------------- - name : str | None, optional - A descriptive name for the dataset. If None, defaults to "4D-STEM dataset" - origin : NDArray | tuple | list | float | int | None, optional - The origin coordinates for each dimension in calibrated units. If None, defaults to zeros - sampling : NDArray | tuple | list | float | int | None, optional - The sampling rate/spacing for each dimension. If None, defaults to ones - units : list[str] | tuple | list | None, optional - Units for each dimension. If None, defaults to ["pixels"] * 4 - signal_units : str, optional - Units for the array values, by default "arb. units" + If no 4D dataset is found but a 3D stack exists, a 3D dataset can be + interpreted as 4D if `scan_length` is provided. + scan_length : int, optional + For 3D datasets shaped (n_frames, ny, nx) (after possibly moving the + scan axis to the front), interpret the data as a raster scan with shape + (scan_y, scan_x, ny, nx), where scan_y = n_frames // scan_length and + scan_x = scan_length. Required if you want to treat a 3D stack as 4D. + scan_axis : int, default 0 + Which axis of a 3D dataset is the scan/time axis before reshaping. + Must be 0 or 1. The specified axis is moved to axis 0 before the + (scan_y, scan_x) reshape. + transpose_scan_axes : bool, default False + Only used when interpreting a 3D dataset as 4D via `scan_length`. + If True, transpose the scan axes after reshaping so that + (scan_y, scan_x) -> (scan_x, scan_y). This effectively swaps the + interpretation of scan rows and columns in the final 4D array. + + **kwargs : dict + Additional keyword arguments to pass to the Dataset4dstem constructor. Returns - -------- + ------- Dataset4dstem - - Examples - -------- - Load a raw Arina 4D-STEM master file: - - >>> from quantem.core.io import read_4dstem - >>> ds = read_4dstem( - ... '/path/to/gold_013_master.h5', - ... file_type='arina', - ... ) - >>> ds.array.shape - (256, 256, 192, 192) - - Enable the hot pixel filter to repair stuck detector pixels on load: - - >>> ds = read_4dstem( - ... '/path/to/gold_013_master.h5', - ... file_type='arina', - ... hot_pixel_filter=True, - ... ) """ + + def _reshape_3d_to_4d( + imported_data: dict, + *, + dataset_index_local: int | None, + scan_length_local: int, + scan_axis_local: int, + transpose_scan_axes_local: bool, + ) -> dict: + data = imported_data["data"] + if data.ndim != 3: + raise ValueError( + f"Expected 3D data to reshape, got ndim={data.ndim} " + f"with shape {data.shape}" + ) + + if scan_axis_local not in (0, 1): + raise ValueError(f"scan_axis must be 0 or 1, got {scan_axis_local}") + + # Move scan axis to front so it becomes the frame axis + if scan_axis_local != 0: + data = np.moveaxis(data, scan_axis_local, 0) + + n_frames, ny, nx = data.shape + + if scan_length_local <= 0: + raise ValueError(f"scan_length must be positive, got {scan_length_local}") + if n_frames % scan_length_local != 0: + raise ValueError( + f"scan_length={scan_length_local} is not compatible with n_frames={n_frames}; " + f"n_frames % scan_length = {n_frames % scan_length_local}" + ) + + scan_y = n_frames // scan_length_local + scan_x = scan_length_local + + data_4d = data.reshape(scan_y, scan_x, ny, nx) + + if transpose_scan_axes_local: + data_4d = np.transpose(data_4d, (1, 0, 2, 3)) + scan_y, scan_x = scan_x, scan_y + + old_axes = imported_data.get("axes", None) + if old_axes is None or len(old_axes) != 3: + raise ValueError( + "Expected 3 axes for 3D data when reshaping to 4D; " + f"got axes={old_axes}" + ) + + ax_scan_y = { + "scale": 1.0, + "offset": 0.0, + "units": "pixels", + "name": "scan_y", + } + ax_scan_x = { + "scale": 1.0, + "offset": 0.0, + "units": "pixels", + "name": "scan_x", + } + + ax_qy = dict(old_axes[1]) + ax_qx = dict(old_axes[2]) + + imported_data_4d = imported_data.copy() + imported_data_4d["data"] = data_4d + imported_data_4d["axes"] = [ax_scan_y, ax_scan_x, ax_qy, ax_qx] + + original_shape = imported_data["data"].shape + new_shape = data_4d.shape + if dataset_index_local is not None: + print( + f"Using 3D dataset {dataset_index_local} with shape {original_shape} " + f"interpreted as 4D with shape={new_shape} " + f"(scan_axis={scan_axis_local}, scan_length={scan_length_local}, " + f"transpose_scan_axes={transpose_scan_axes_local})." + ) + else: + print( + f"Using 3D dataset with shape {original_shape} " + f"interpreted as 4D with shape={new_shape} " + f"(scan_axis={scan_axis_local}, scan_length={scan_length_local}, " + f"transpose_scan_axes={transpose_scan_axes_local})." + ) + + return imported_data_4d + if file_type is None: file_type = Path(file_path).suffix.lower().lstrip(".") @@ -85,31 +155,100 @@ def read_4dstem( name_override = kwargs.pop("name", None) file_reader = importlib.import_module(f"rsciio.{file_type}").file_reader - data_list = file_reader(file_path, **kwargs) + data_list = file_reader(file_path) + + if not data_list: + raise ValueError(f"No datasets returned by rsciio.{file_type} for '{file_path}'") - # If specific index provided, use it + # Case 1: dataset_index specified explicitly if dataset_index is not None: imported_data = data_list[dataset_index] - if imported_data["data"].ndim != 4: + ndim = imported_data["data"].ndim + + if ndim == 4: + # Use 4D as-is + pass + elif ndim == 3: + if scan_length is None: + raise ValueError( + f"Dataset at index {dataset_index} is 3D (shape={imported_data['data'].shape}). " + "To interpret it as 4D-STEM, please provide scan_length." + ) + imported_data = _reshape_3d_to_4d( + imported_data, + dataset_index_local=dataset_index, + scan_length_local=scan_length, + scan_axis_local=scan_axis, + transpose_scan_axes_local=transpose_scan_axes, + ) + else: raise ValueError( - f"Dataset at index {dataset_index} has {imported_data['data'].ndim} dimensions, " - f"expected 4D. Shape: {imported_data['data'].shape}" + f"Dataset at index {dataset_index} has ndim={ndim}, " + f"expected 4D or 3D. Shape: {imported_data['data'].shape}" ) + else: - # Automatically find first 4D dataset + # Case 2: auto-select dataset four_d_datasets = [(i, d) for i, d in enumerate(data_list) if d["data"].ndim == 4] - if len(four_d_datasets) == 0: - print(f"No 4D datasets found in {file_path}. Available datasets:") - for i, d in enumerate(data_list): - print(f" Dataset {i}: shape {d['data'].shape}, ndim={d['data'].ndim}") - raise ValueError("No 4D dataset found in file") - - dataset_index, imported_data = four_d_datasets[0] - - if len(data_list) > 1: - print( - f"File contains {len(data_list)} dataset(s). Using dataset {dataset_index} with shape {imported_data['data'].shape}" + if four_d_datasets: + dataset_index, imported_data = four_d_datasets[0] + if len(data_list) > 1: + print( + f"File contains {len(data_list)} dataset(s). Using 4D dataset " + f"{dataset_index} with shape {imported_data['data'].shape}" + ) + else: + three_d_datasets = [(i, d) for i, d in enumerate(data_list) if d["data"].ndim == 3] + + if not three_d_datasets: + print(f"No 4D datasets found in {file_path}. Available datasets:") + for i, d in enumerate(data_list): + print(f" Dataset {i}: shape {d['data'].shape}, ndim={d['data'].ndim}") + raise ValueError("No 4D or 3D dataset found in file") + + if scan_length is None: + print(f"No 4D datasets found in {file_path}. Available datasets:") + for i, d in enumerate(data_list): + print(f" Dataset {i}: shape {d['data'].shape}, ndim={d['data'].ndim}") + raise ValueError( + "File contains only 3D datasets. To interpret one as 4D-STEM, " + "please specify scan_length so that n_frames % scan_length == 0." + ) + + # Choose first 3D dataset compatible with scan_length along scan_axis + candidates: list[tuple[int, dict]] = [] + for i, d in three_d_datasets: + shape = d["data"].shape + if scan_axis < 0 or scan_axis > 2: + raise ValueError(f"scan_axis must be in [0, 2] for 3D data, got {scan_axis}") + n_frames_axis = shape[scan_axis] + if n_frames_axis % scan_length == 0: + candidates.append((i, d)) + + if not candidates: + print(f"3D datasets in {file_path}:") + for i, d in three_d_datasets: + print(f" Dataset {i}: shape {d['data'].shape}") + raise ValueError( + f"No 3D dataset has length along scan_axis={scan_axis} " + f"divisible by scan_length={scan_length}." + ) + + dataset_index, imported_data = candidates[0] + if len(candidates) > 1: + print( + f"Multiple 3D datasets compatible with scan_length={scan_length} " + f"along scan_axis={scan_axis}. Using dataset {dataset_index} " + f"with shape {imported_data['data'].shape}" + ) + + imported_data = _reshape_3d_to_4d( + imported_data, + dataset_index_local=dataset_index, + scan_length_local=scan_length, + scan_axis_local=scan_axis, + transpose_scan_axes_local=transpose_scan_axes, ) imported_axes = imported_data["axes"] From ea7c35bf1e79164348332ac311c7df98e4c60415 Mon Sep 17 00:00:00 2001 From: cophus Date: Wed, 3 Dec 2025 09:11:15 -0800 Subject: [PATCH 094/140] initial construction of polar4dstem class --- src/quantem/core/datastructures/__init__.py | 1 + .../core/datastructures/dataset4dstem.py | 5 + .../core/datastructures/polar4dstem.py | 330 ++++++++++++++++++ 3 files changed, 336 insertions(+) create mode 100644 src/quantem/core/datastructures/polar4dstem.py diff --git a/src/quantem/core/datastructures/__init__.py b/src/quantem/core/datastructures/__init__.py index dfb5b47a..ac8f3d64 100644 --- a/src/quantem/core/datastructures/__init__.py +++ b/src/quantem/core/datastructures/__init__.py @@ -2,6 +2,7 @@ from quantem.core.datastructures.vector import Vector as Vector from quantem.core.datastructures.dataset4dstem import Dataset4dstem as Dataset4dstem +from quantem.core.datastructures.polar4dstem import Polar4dstem as Polar4dstem from quantem.core.datastructures.dataset4d import Dataset4d as Dataset4d from quantem.core.datastructures.dataset3d import Dataset3d as Dataset3d from quantem.core.datastructures.dataset2d import Dataset2d as Dataset2d diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index 004db427..8beb31cc 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -8,6 +8,8 @@ from quantem.core.datastructures.dataset2d import Dataset2d from quantem.core.datastructures.dataset4d import Dataset4d +from quantem.core.datastructures.polar4dstem import dataset4dstem_polar_transform + from quantem.core.utils.validators import ensure_valid_array from quantem.core.visualization import show_2d from quantem.core.visualization.visualization_utils import ScalebarConfig @@ -798,3 +800,6 @@ def median_filter_masked_pixels(self, mask: np.ndarray, kernel_width: int = 3): self.array[:, :, index_x, index_y] = np.median( self.array[:, :, x_min:x_max, y_min:y_max], axis=(2, 3) ) + + + polar_transform = dataset4dstem_polar_transform \ No newline at end of file diff --git a/src/quantem/core/datastructures/polar4dstem.py b/src/quantem/core/datastructures/polar4dstem.py new file mode 100644 index 00000000..848469ec --- /dev/null +++ b/src/quantem/core/datastructures/polar4dstem.py @@ -0,0 +1,330 @@ +import numpy as np +from numpy.typing import NDArray +from typing import Any, TYPE_CHECKING + +from quantem.core.datastructures.dataset4d import Dataset4d +# from quantem.core.datastructures.dataset4dstem import Dataset4dstem + +if TYPE_CHECKING: + from .dataset4dstem import Dataset4dstem + +class Polar4dstem(Dataset4d): + """4D-STEM dataset in polar coordinates (scan_y, scan_x, phi, r).""" + + def __init__( + self, + array: NDArray | Any, + name: str, + origin: NDArray | tuple | list | float | int, + sampling: NDArray | tuple | list | float | int, + units: list[str] | tuple | list, + signal_units: str = "arb. units", + metadata: dict | None = None, + _token: object | None = None, + ): + if metadata is None: + metadata = {} + mdata_keys_polar = [ + "polar_radial_min", + "polar_radial_max", + "polar_radial_step", + "polar_num_annular_bins", + "polar_two_fold_rotation_symmetry", + "polar_origin_row", + "polar_origin_col", + "polar_ellipse_params", + ] + for k in mdata_keys_polar: + if k not in metadata: + metadata[k] = None + + super().__init__( + array=array, + name=name, + origin=origin, + sampling=sampling, + units=units, + signal_units=signal_units, + metadata=metadata, + _token=_token, + ) + + @classmethod + def from_array( + cls, + array: NDArray | Any, + name: str | None = None, + origin: NDArray | tuple | list | float | int | None = None, + sampling: NDArray | tuple | list | float | int | None = None, + units: list[str] | tuple | list | None = None, + signal_units: str = "arb. units", + metadata: dict | None = None, + ) -> "Polar4dstem": + array = ensure_valid_array(array, ndim=4) + if origin is None: + origin = np.zeros(4) + if sampling is None: + sampling = np.ones(4) + if units is None: + units = ["pixels", "pixels", "deg", "pixels"] + if metadata is None: + metadata = {} + return cls( + array=array, + name=name if name is not None else "Polar 4D-STEM dataset", + origin=origin, + sampling=sampling, + units=units, + signal_units=signal_units, + metadata=metadata, + _token=cls._token, + ) + + @property + def n_phi(self) -> int: + return int(self.array.shape[2]) + + @property + def n_r(self) -> int: + return int(self.array.shape[3]) + + +def dataset4dstem_polar_transform( + self: "Dataset4dstem", + origin_row: float | NDArray, + origin_col: float | NDArray, + ellipse_params: tuple[float, float, float] | None = None, + num_annular_bins: int = 180, + radial_min: float = 0.0, + radial_max: float | None = None, + radial_step: float = 1.0, + two_fold_rotation_symmetry: bool = False, + name: str | None = None, + signal_units: str | None = None, +) -> Polar4dstem: + """Return a Polar4dstem with shape (scan_y, scan_x, phi, r).""" + if self.array.ndim != 4: + raise ValueError("polar_transform requires a 4D-STEM dataset (ndim=4).") + + scan_y, scan_x, ny, nx = self.array.shape + + mapping = _precompute_polar_mapping( + ny=ny, + nx=nx, + origin_row=float(origin_row), + origin_col=float(origin_col), + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + + result_dtype = np.result_type(self.array.dtype, np.float32) + out = np.empty( + (scan_y, scan_x, mapping["n_phi"], mapping["n_r"]), + dtype=result_dtype, + ) + + for iy in range(scan_y): + for ix in range(scan_x): + out[iy, ix] = _apply_polar_mapping_single( + self.array[iy, ix], + mapping, + dtype=result_dtype, + ) + + phi_step_deg = mapping["phi_step"] * 180.0 / np.pi + phi_units = "deg" + radial_units = self.units[-1] + + sampling = np.array( + [ + self.sampling[0], + self.sampling[1], + phi_step_deg, + self.sampling[-1] * mapping["radial_step"], + ], + dtype=float, + ) + origin = np.array( + [ + self.origin[0], + self.origin[1], + 0.0, + self.sampling[-1] * mapping["radial_min"], + ], + dtype=float, + ) + units = [ + self.units[0], + self.units[1], + phi_units, + radial_units, + ] + + metadata = dict(self.metadata) + metadata.update( + { + "polar_radial_min": mapping["radial_min"], + "polar_radial_max": mapping["radial_max"], + "polar_radial_step": mapping["radial_step"], + "polar_num_annular_bins": mapping["n_phi"], + "polar_two_fold_rotation_symmetry": two_fold_rotation_symmetry, + "polar_origin_row": float(origin_row), + "polar_origin_col": float(origin_col), + "polar_ellipse_params": tuple(ellipse_params) + if ellipse_params is not None + else None, + } + ) + + return Polar4dstem( + array=out, + name=name if name is not None else f"{self.name}_polar", + origin=origin, + sampling=sampling, + units=units, + signal_units=signal_units if signal_units is not None else self.signal_units, + metadata=metadata, + _token=Polar4dstem._token, + ) + + +def _precompute_polar_mapping( + ny: int, + nx: int, + origin_row: float, + origin_col: float, + ellipse_params: tuple[float, float, float] | None, + num_annular_bins: int, + radial_min: float, + radial_max: float | None, + radial_step: float, + two_fold_rotation_symmetry: bool, +) -> dict[str, Any]: + origin_row = float(origin_row) + origin_col = float(origin_col) + annular_range = np.pi if two_fold_rotation_symmetry else 2.0 * np.pi + + rows = np.arange(ny, dtype=np.float64) + cols = np.arange(nx, dtype=np.float64) + cc, rr = np.meshgrid(cols, rows, indexing="xy") + x = cc - origin_col + y = rr - origin_row + + if ellipse_params is None: + rr_pix = np.sqrt(x * x + y * y) + tt = np.mod(np.arctan2(y, x), annular_range) + else: + if len(ellipse_params) != 3: + raise ValueError("ellipse_params must be a length-3 tuple (a, b, theta_deg).") + a, b, theta_deg = ellipse_params + theta = np.deg2rad(theta_deg) + cos_t = np.cos(theta) + sin_t = np.sin(theta) + xc = x * cos_t + y * sin_t + yc = (y * cos_t - x * sin_t) * (a / b) + rr_pix = (b / a) * np.hypot(xc, yc) + tt = np.mod(np.arctan2(yc, xc) + theta, annular_range) + + if radial_step <= 0: + raise ValueError("radial_step must be > 0.") + radial_min = float(radial_min) + + if radial_max is None: + radial_max_eff = float(rr_pix.max()) + else: + radial_max_eff = float(radial_max) + if radial_max_eff <= radial_min + radial_step: + radial_max_eff = radial_min + radial_step + + radial_bins = np.arange(radial_min, radial_max_eff, radial_step, dtype=np.float64) + n_r = radial_bins.size + if n_r < 1: + raise ValueError("No radial bins defined. Check radial_min, radial_max, and radial_step.") + + n_phi = int(num_annular_bins) + if n_phi < 1: + raise ValueError("num_annular_bins must be >= 1.") + phi_step = annular_range / n_phi + + r_bin = (rr_pix - radial_min) / radial_step + t_bin = tt / phi_step + + r0 = np.floor(r_bin).astype(np.int64) + t0 = np.floor(t_bin).astype(np.int64) + dr = (r_bin - r0).astype(np.float64) + dt = (t_bin - t0).astype(np.float64) + + valid = (r0 >= 0) & (r0 < n_r - 1) + t0 = np.clip(t0, 0, n_phi - 1) + + flat_valid = valid.ravel() + r0v = r0.ravel()[flat_valid] + t0v = t0.ravel()[flat_valid] + drv = dr.ravel()[flat_valid] + dtv = dt.ravel()[flat_valid] + + n_bins = n_phi * n_r + idx00 = r0v + n_r * t0v + idx01 = r0v + n_r * ((t0v + 1) % n_phi) + idx10 = (r0v + 1) + n_r * t0v + idx11 = (r0v + 1) + n_r * ((t0v + 1) % n_phi) + + w00 = (1.0 - drv) * (1.0 - dtv) + w01 = (1.0 - drv) * dtv + w10 = drv * (1.0 - dtv) + w11 = drv * dtv + + weights_sum = np.bincount(idx00, weights=w00, minlength=n_bins) + weights_sum += np.bincount(idx01, weights=w01, minlength=n_bins) + weights_sum += np.bincount(idx10, weights=w10, minlength=n_bins) + weights_sum += np.bincount(idx11, weights=w11, minlength=n_bins) + weights_sum = weights_sum.reshape(n_phi, n_r) + + weights_inv = np.zeros_like(weights_sum, dtype=np.float64) + mask_bins = weights_sum > 0 + weights_inv[mask_bins] = 1.0 / weights_sum[mask_bins] + + return { + "flat_valid": flat_valid, + "idx00": idx00, + "idx01": idx01, + "idx10": idx10, + "idx11": idx11, + "w00": w00, + "w01": w01, + "w10": w10, + "w11": w11, + "weights_inv": weights_inv, + "n_phi": n_phi, + "n_r": n_r, + "radial_bins": radial_bins, + "phi_step": phi_step, + "annular_range": annular_range, + "radial_min": radial_min, + "radial_max": radial_min + radial_step * n_r, + "radial_step": radial_step, + } + + +def _apply_polar_mapping_single( + image: NDArray, + mapping: dict[str, Any], + dtype: Any, +) -> NDArray: + data = np.asarray(image, dtype=np.float64) + flat = data.ravel()[mapping["flat_valid"]] + n_bins = mapping["n_phi"] * mapping["n_r"] + + acc = np.bincount(mapping["idx00"], weights=flat * mapping["w00"], minlength=n_bins) + acc += np.bincount(mapping["idx01"], weights=flat * mapping["w01"], minlength=n_bins) + acc += np.bincount(mapping["idx10"], weights=flat * mapping["w10"], minlength=n_bins) + acc += np.bincount(mapping["idx11"], weights=flat * mapping["w11"], minlength=n_bins) + + acc = acc.reshape(mapping["n_phi"], mapping["n_r"]) + acc *= mapping["weights_inv"] + return acc.astype(dtype, copy=False) + From b8f79eb794e8fe2c1eecd9279d395ed59a43ef59 Mon Sep 17 00:00:00 2001 From: cophus Date: Thu, 4 Dec 2025 10:53:10 -0800 Subject: [PATCH 095/140] Changing sampling direction for polar4dstem --- .../core/datastructures/polar4dstem.py | 307 ++++++------------ src/quantem/diffraction/polar.py | 0 2 files changed, 107 insertions(+), 200 deletions(-) create mode 100644 src/quantem/diffraction/polar.py diff --git a/src/quantem/core/datastructures/polar4dstem.py b/src/quantem/core/datastructures/polar4dstem.py index 848469ec..6619af5c 100644 --- a/src/quantem/core/datastructures/polar4dstem.py +++ b/src/quantem/core/datastructures/polar4dstem.py @@ -1,13 +1,14 @@ import numpy as np from numpy.typing import NDArray from typing import Any, TYPE_CHECKING - -from quantem.core.datastructures.dataset4d import Dataset4d -# from quantem.core.datastructures.dataset4dstem import Dataset4dstem +from scipy.ndimage import map_coordinates if TYPE_CHECKING: from .dataset4dstem import Dataset4dstem +from quantem.core.datastructures.dataset4d import Dataset4d + + class Polar4dstem(Dataset4d): """4D-STEM dataset in polar coordinates (scan_y, scan_x, phi, r).""" @@ -37,7 +38,6 @@ def __init__( for k in mdata_keys_polar: if k not in metadata: metadata[k] = None - super().__init__( array=array, name=name, @@ -60,11 +60,13 @@ def from_array( signal_units: str = "arb. units", metadata: dict | None = None, ) -> "Polar4dstem": - array = ensure_valid_array(array, ndim=4) + array = np.asarray(array) + if array.ndim != 4: + raise ValueError("Polar4dstem.from_array expects a 4D array.") if origin is None: - origin = np.zeros(4) + origin = np.zeros(4, dtype=float) if sampling is None: - sampling = np.ones(4) + sampling = np.ones(4, dtype=float) if units is None: units = ["pixels", "pixels", "deg", "pixels"] if metadata is None: @@ -89,10 +91,68 @@ def n_r(self) -> int: return int(self.array.shape[3]) +def _precompute_polar_coords( + ny: int, + nx: int, + origin_row: float, + origin_col: float, + ellipse_params: tuple[float, float, float] | None, + num_annular_bins: int, + radial_min: float, + radial_max: float | None, + radial_step: float, + two_fold_rotation_symmetry: bool, +) -> tuple[NDArray, NDArray, NDArray, float]: + origin_row = float(origin_row) + origin_col = float(origin_col) + if radial_step <= 0: + raise ValueError("radial_step must be > 0.") + if num_annular_bins < 1: + raise ValueError("num_annular_bins must be >= 1.") + if radial_max is None: + r_row_pos = origin_row + r_row_neg = (ny - 1) - origin_row + r_col_pos = origin_col + r_col_neg = (nx - 1) - origin_col + radial_max_eff = float(min(r_row_pos, r_row_neg, r_col_pos, r_col_neg)) + else: + radial_max_eff = float(radial_max) + if radial_max_eff <= radial_min: + radial_max_eff = radial_min + radial_step + radial_bins = np.arange(radial_min, radial_max_eff, radial_step, dtype=np.float64) + if radial_bins.size == 0: + radial_bins = np.array([radial_min], dtype=np.float64) + if two_fold_rotation_symmetry: + phi_range = np.pi + else: + phi_range = 2.0 * np.pi + phi_bins = np.linspace(0.0, phi_range, num_annular_bins, endpoint=False, dtype=np.float64) + phi_grid, r_grid = np.meshgrid(phi_bins, radial_bins, indexing="ij") + if ellipse_params is None: + x = r_grid * np.cos(phi_grid) + y = r_grid * np.sin(phi_grid) + else: + if len(ellipse_params) != 3: + raise ValueError("ellipse_params must be (a, b, theta_deg).") + a, b, theta_deg = ellipse_params + theta = np.deg2rad(theta_deg) + alpha = phi_grid - theta + u = (a / b) * r_grid * np.cos(alpha) + v_prime = r_grid * np.sin(alpha) + cos_t = np.cos(theta) + sin_t = np.sin(theta) + x = u * cos_t - v_prime * sin_t + y = u * sin_t + v_prime * cos_t + coords_y = y + origin_row + coords_x = x + origin_col + coords = np.stack((coords_y, coords_x), axis=0) + return coords, phi_bins, radial_bins, radial_max_eff + + def dataset4dstem_polar_transform( self: "Dataset4dstem", - origin_row: float | NDArray, - origin_col: float | NDArray, + origin_row: float | int | NDArray, + origin_col: float | int | NDArray, ellipse_params: tuple[float, float, float] | None = None, num_annular_bins: int = 180, radial_min: float = 0.0, @@ -102,17 +162,16 @@ def dataset4dstem_polar_transform( name: str | None = None, signal_units: str | None = None, ) -> Polar4dstem: - """Return a Polar4dstem with shape (scan_y, scan_x, phi, r).""" if self.array.ndim != 4: raise ValueError("polar_transform requires a 4D-STEM dataset (ndim=4).") - scan_y, scan_x, ny, nx = self.array.shape - - mapping = _precompute_polar_mapping( + origin_row_f = float(origin_row) + origin_col_f = float(origin_col) + coords, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( ny=ny, nx=nx, - origin_row=float(origin_row), - origin_col=float(origin_col), + origin_row=origin_row_f, + origin_col=origin_col_f, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, @@ -120,66 +179,52 @@ def dataset4dstem_polar_transform( radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, ) - + n_phi = phi_bins.size + n_r = radial_bins.size result_dtype = np.result_type(self.array.dtype, np.float32) - out = np.empty( - (scan_y, scan_x, mapping["n_phi"], mapping["n_r"]), - dtype=result_dtype, - ) - + out = np.empty((scan_y, scan_x, n_phi, n_r), dtype=result_dtype) for iy in range(scan_y): for ix in range(scan_x): - out[iy, ix] = _apply_polar_mapping_single( - self.array[iy, ix], - mapping, - dtype=result_dtype, + dp = self.array[iy, ix] + out[iy, ix] = map_coordinates( + dp, + coords, + order=1, + mode="constant", + cval=0.0, ) - - phi_step_deg = mapping["phi_step"] * 180.0 / np.pi - phi_units = "deg" - radial_units = self.units[-1] - - sampling = np.array( - [ - self.sampling[0], - self.sampling[1], - phi_step_deg, - self.sampling[-1] * mapping["radial_step"], - ], - dtype=float, - ) - origin = np.array( - [ - self.origin[0], - self.origin[1], - 0.0, - self.sampling[-1] * mapping["radial_min"], - ], - dtype=float, - ) + if two_fold_rotation_symmetry: + phi_range = np.pi + else: + phi_range = 2.0 * np.pi + phi_step_deg = (phi_range / float(n_phi)) * (180.0 / np.pi) + sampling = np.zeros(4, dtype=float) + origin = np.zeros(4, dtype=float) + sampling[0:2] = np.asarray(self.sampling)[0:2] + sampling[2] = phi_step_deg + sampling[3] = float(np.asarray(self.sampling)[-1]) * radial_step + origin[0:2] = np.asarray(self.origin)[0:2] + origin[2] = 0.0 + origin[3] = radial_min * float(np.asarray(self.sampling)[-1]) units = [ self.units[0], self.units[1], - phi_units, - radial_units, + "deg", + self.units[-1], ] - metadata = dict(self.metadata) metadata.update( { - "polar_radial_min": mapping["radial_min"], - "polar_radial_max": mapping["radial_max"], - "polar_radial_step": mapping["radial_step"], - "polar_num_annular_bins": mapping["n_phi"], - "polar_two_fold_rotation_symmetry": two_fold_rotation_symmetry, - "polar_origin_row": float(origin_row), - "polar_origin_col": float(origin_col), - "polar_ellipse_params": tuple(ellipse_params) - if ellipse_params is not None - else None, + "polar_radial_min": float(radial_min), + "polar_radial_max": float(radial_max_eff), + "polar_radial_step": float(radial_step), + "polar_num_annular_bins": int(n_phi), + "polar_two_fold_rotation_symmetry": bool(two_fold_rotation_symmetry), + "polar_origin_row": origin_row_f, + "polar_origin_col": origin_col_f, + "polar_ellipse_params": tuple(ellipse_params) if ellipse_params is not None else None, } ) - return Polar4dstem( array=out, name=name if name is not None else f"{self.name}_polar", @@ -190,141 +235,3 @@ def dataset4dstem_polar_transform( metadata=metadata, _token=Polar4dstem._token, ) - - -def _precompute_polar_mapping( - ny: int, - nx: int, - origin_row: float, - origin_col: float, - ellipse_params: tuple[float, float, float] | None, - num_annular_bins: int, - radial_min: float, - radial_max: float | None, - radial_step: float, - two_fold_rotation_symmetry: bool, -) -> dict[str, Any]: - origin_row = float(origin_row) - origin_col = float(origin_col) - annular_range = np.pi if two_fold_rotation_symmetry else 2.0 * np.pi - - rows = np.arange(ny, dtype=np.float64) - cols = np.arange(nx, dtype=np.float64) - cc, rr = np.meshgrid(cols, rows, indexing="xy") - x = cc - origin_col - y = rr - origin_row - - if ellipse_params is None: - rr_pix = np.sqrt(x * x + y * y) - tt = np.mod(np.arctan2(y, x), annular_range) - else: - if len(ellipse_params) != 3: - raise ValueError("ellipse_params must be a length-3 tuple (a, b, theta_deg).") - a, b, theta_deg = ellipse_params - theta = np.deg2rad(theta_deg) - cos_t = np.cos(theta) - sin_t = np.sin(theta) - xc = x * cos_t + y * sin_t - yc = (y * cos_t - x * sin_t) * (a / b) - rr_pix = (b / a) * np.hypot(xc, yc) - tt = np.mod(np.arctan2(yc, xc) + theta, annular_range) - - if radial_step <= 0: - raise ValueError("radial_step must be > 0.") - radial_min = float(radial_min) - - if radial_max is None: - radial_max_eff = float(rr_pix.max()) - else: - radial_max_eff = float(radial_max) - if radial_max_eff <= radial_min + radial_step: - radial_max_eff = radial_min + radial_step - - radial_bins = np.arange(radial_min, radial_max_eff, radial_step, dtype=np.float64) - n_r = radial_bins.size - if n_r < 1: - raise ValueError("No radial bins defined. Check radial_min, radial_max, and radial_step.") - - n_phi = int(num_annular_bins) - if n_phi < 1: - raise ValueError("num_annular_bins must be >= 1.") - phi_step = annular_range / n_phi - - r_bin = (rr_pix - radial_min) / radial_step - t_bin = tt / phi_step - - r0 = np.floor(r_bin).astype(np.int64) - t0 = np.floor(t_bin).astype(np.int64) - dr = (r_bin - r0).astype(np.float64) - dt = (t_bin - t0).astype(np.float64) - - valid = (r0 >= 0) & (r0 < n_r - 1) - t0 = np.clip(t0, 0, n_phi - 1) - - flat_valid = valid.ravel() - r0v = r0.ravel()[flat_valid] - t0v = t0.ravel()[flat_valid] - drv = dr.ravel()[flat_valid] - dtv = dt.ravel()[flat_valid] - - n_bins = n_phi * n_r - idx00 = r0v + n_r * t0v - idx01 = r0v + n_r * ((t0v + 1) % n_phi) - idx10 = (r0v + 1) + n_r * t0v - idx11 = (r0v + 1) + n_r * ((t0v + 1) % n_phi) - - w00 = (1.0 - drv) * (1.0 - dtv) - w01 = (1.0 - drv) * dtv - w10 = drv * (1.0 - dtv) - w11 = drv * dtv - - weights_sum = np.bincount(idx00, weights=w00, minlength=n_bins) - weights_sum += np.bincount(idx01, weights=w01, minlength=n_bins) - weights_sum += np.bincount(idx10, weights=w10, minlength=n_bins) - weights_sum += np.bincount(idx11, weights=w11, minlength=n_bins) - weights_sum = weights_sum.reshape(n_phi, n_r) - - weights_inv = np.zeros_like(weights_sum, dtype=np.float64) - mask_bins = weights_sum > 0 - weights_inv[mask_bins] = 1.0 / weights_sum[mask_bins] - - return { - "flat_valid": flat_valid, - "idx00": idx00, - "idx01": idx01, - "idx10": idx10, - "idx11": idx11, - "w00": w00, - "w01": w01, - "w10": w10, - "w11": w11, - "weights_inv": weights_inv, - "n_phi": n_phi, - "n_r": n_r, - "radial_bins": radial_bins, - "phi_step": phi_step, - "annular_range": annular_range, - "radial_min": radial_min, - "radial_max": radial_min + radial_step * n_r, - "radial_step": radial_step, - } - - -def _apply_polar_mapping_single( - image: NDArray, - mapping: dict[str, Any], - dtype: Any, -) -> NDArray: - data = np.asarray(image, dtype=np.float64) - flat = data.ravel()[mapping["flat_valid"]] - n_bins = mapping["n_phi"] * mapping["n_r"] - - acc = np.bincount(mapping["idx00"], weights=flat * mapping["w00"], minlength=n_bins) - acc += np.bincount(mapping["idx01"], weights=flat * mapping["w01"], minlength=n_bins) - acc += np.bincount(mapping["idx10"], weights=flat * mapping["w10"], minlength=n_bins) - acc += np.bincount(mapping["idx11"], weights=flat * mapping["w11"], minlength=n_bins) - - acc = acc.reshape(mapping["n_phi"], mapping["n_r"]) - acc *= mapping["weights_inv"] - return acc.astype(dtype, copy=False) - diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py new file mode 100644 index 00000000..e69de29b From 5263afe6051f5b37193b1e8573b6fb970b50ca27 Mon Sep 17 00:00:00 2001 From: cophus Date: Thu, 4 Dec 2025 13:22:56 -0800 Subject: [PATCH 096/140] initial commit for RDF class --- src/quantem/__init__.py | 1 + src/quantem/core/datastructures/dataset.py | 34 +++ src/quantem/diffraction/__init__.py | 1 + src/quantem/diffraction/polar.py | 326 +++++++++++++++++++++ 4 files changed, 362 insertions(+) diff --git a/src/quantem/__init__.py b/src/quantem/__init__.py index ba70f629..8db92d1f 100644 --- a/src/quantem/__init__.py +++ b/src/quantem/__init__.py @@ -9,6 +9,7 @@ from quantem.core import visualization as visualization from quantem import imaging as imaging +from quantem import diffraction as diffraction from quantem import diffractive_imaging as diffractive_imaging __version__ = version("quantem") diff --git a/src/quantem/core/datastructures/dataset.py b/src/quantem/core/datastructures/dataset.py index 94744978..60e22244 100644 --- a/src/quantem/core/datastructures/dataset.py +++ b/src/quantem/core/datastructures/dataset.py @@ -191,6 +191,11 @@ def sampling(self) -> NDArray: def sampling(self, value: NDArray | tuple | list | float | int) -> None: self._sampling = validate_ndinfo(value, self.ndim, "sampling") + @property + def origin_units(self) -> NDArray: + # Origin expressed in physical units: origin * sampling + return np.asarray(self.origin) * np.asarray(self.sampling) + @property def units(self) -> list[str]: return self._units @@ -368,6 +373,35 @@ def _copy_custom_attributes(self, new_dataset: Self) -> None: # Skip attributes that can't be copied pass + def coords(self, axis: int) -> Any: + """ + Coordinate array for a given axis in pixel units. + + coords(d) = arange(shape[d]) - origin[d] + """ + axis = int(axis) + if axis < 0 or axis >= self.ndim: + raise ValueError(f"axis {axis} out of bounds for ndim={self.ndim}") + + xp = self._xp + n = int(self.shape[axis]) + origin_d = float(np.asarray(self.origin)[axis]) + + return xp.arange(n, dtype=float) - origin_d + + def coords_units(self, axis: int) -> Any: + """ + Coordinate array for a given axis in physical units. + + coords_units(d) = (arange(shape[d]) - origin[d]) * sampling[d] + """ + axis = int(axis) + if axis < 0 or axis >= self.ndim: + raise ValueError(f"axis {axis} out of bounds for ndim={self.ndim}") + + sampling_d = float(np.asarray(self.sampling)[axis]) + return self.coords(axis) * sampling_d + def mean(self, axes: int | tuple[int, ...] | None = None) -> Any: """ Computes and returns mean of the data array. diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index e69de29b..fdbb2b3d 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -0,0 +1 @@ +from quantem.diffraction.polar import RDF as RDF diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index e69de29b..7e87eff3 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -0,0 +1,326 @@ +from __future__ import annotations + +from collections.abc import Sequence +from typing import Any, List, Union + +import matplotlib.pyplot as plt +import numpy as np +from numpy.typing import NDArray + +from quantem.core.datastructures.dataset2d import Dataset2d +from quantem.core.datastructures.dataset3d import Dataset3d +from quantem.core.datastructures.dataset4dstem import Dataset4dstem +from quantem.core.datastructures.polar4dstem import Polar4dstem +from quantem.core.io.serialize import AutoSerialize +from quantem.core.utils.validators import ensure_valid_array + + +class RDF(AutoSerialize): + """ + Radial distribution / fluctuation electron microscopy analysis helper. + + This class wraps a 4D-STEM (or 2D diffraction) dataset and stores a + polar-transformed representation as a Polar4dstem instance in `self.polar`. + Analysis methods (radial statistics, PDF, FEM, clustering, etc.) are + provided as stubs for now and will be implemented in future revisions. + """ + + _token = object() + + def __init__( + self, + polar: Polar4dstem, + input_data: Any | None = None, + _token: object | None = None, + ): + if _token is not self._token: + raise RuntimeError( + "Use RadialDistributionFunction.from_data() to instantiate this class." + ) + + super().__init__() + self.polar = polar + self.input_data = input_data + + # Placeholders for analysis results (to be populated by future methods) + self.radial_mean: NDArray | None = None + self.radial_var: NDArray | None = None + self.radial_var_norm: NDArray | None = None + + self.pdf_r: NDArray | None = None + self.pdf_reduced: NDArray | None = None + self.pdf: NDArray | None = None + + self.Sk: NDArray | None = None + self.fk: NDArray | None = None + self.bg: NDArray | None = None + self.offset: float | None = None + self.Sk_mask: NDArray | None = None + + # ------------------------------------------------------------------ + # Constructors + # ------------------------------------------------------------------ + @classmethod + def from_data( + cls, + data: Union[NDArray, Dataset2d, Dataset3d, Dataset4dstem, Polar4dstem], + *, + origin_row: float | None = None, + origin_col: float | None = None, + ellipse_params: tuple[float, float, float] | None = None, + num_annular_bins: int = 180, + radial_min: float = 0.0, + radial_max: float | None = None, + radial_step: float = 1.0, + two_fold_rotation_symmetry: bool = False, + ) -> "RadialDistributionFunction": + """ + Create a RadialDistributionFunction object from various input types. + + Parameters + ---------- + data + Supported inputs: + - 2D numpy array (single diffraction pattern) + - 4D numpy array (scan_y, scan_x, ky, kx) + - Dataset2d + - Dataset4dstem + - Polar4dstem + origin_row, origin_col + Diffraction-space origin (in pixels). If None, defaults to the + central pixel of the diffraction pattern. + Other parameters + Passed through to Dataset4dstem.polar_transform when needed. + """ + # Polar input: use directly + if isinstance(data, Polar4dstem): + polar = data + return cls(polar=polar, input_data=data, _token=cls._token) + + # Dataset4dstem input: polar-transform it + if isinstance(data, Dataset4dstem): + scan_y, scan_x, ny, nx = data.array.shape + if origin_row is None: + origin_row = (ny - 1) / 2.0 + if origin_col is None: + origin_col = (nx - 1) / 2.0 + + polar = data.polar_transform( + origin_row=origin_row, + origin_col=origin_col, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + return cls(polar=polar, input_data=data, _token=cls._token) + + # Dataset2d input: wrap as a trivial 4D-STEM (1x1 scan) then polar-transform + if isinstance(data, Dataset2d): + arr2d = data.array + if arr2d.ndim != 2: + raise ValueError("Dataset2d for RDF must be 2D.") + arr4 = arr2d[None, None, ...] # (1, 1, ky, kx) + + ds4 = Dataset4dstem.from_array( + array=arr4, + name=f"{data.name}_as4dstem" if getattr(data, "name", None) else "rdf_4dstem_from_2d", + origin=np.concatenate( + [np.zeros(2, dtype=float), np.asarray(data.origin, dtype=float)] + ), + sampling=np.concatenate( + [np.ones(2, dtype=float), np.asarray(data.sampling, dtype=float)] + ), + units=["pixels", "pixels"] + list(data.units), + signal_units=data.signal_units, + ) + ny, nx = ds4.array.shape[-2:] + if origin_row is None: + origin_row = (ny - 1) / 2.0 + if origin_col is None: + origin_col = (nx - 1) / 2.0 + + polar = ds4.polar_transform( + origin_row=origin_row, + origin_col=origin_col, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + return cls(polar=polar, input_data=data, _token=cls._token) + + # Dataset3d input: not yet specified how to interpret + if isinstance(data, Dataset3d): + raise NotImplementedError( + "RadialDistributionFunction.from_data does not yet support Dataset3d inputs." + ) + + # Numpy array input + arr = ensure_valid_array(data) + if arr.ndim == 2: + ds2 = Dataset2d.from_array(arr, name="rdf_input_2d") + return cls.from_data( + ds2, + origin_row=origin_row, + origin_col=origin_col, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + elif arr.ndim == 4: + ds4 = Dataset4dstem.from_array(arr, name="rdf_input_4dstem") + return cls.from_data( + ds4, + origin_row=origin_row, + origin_col=origin_col, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + else: + raise ValueError( + "RadialDistributionFunction.from_data only supports 2D or 4D arrays." + ) + + # ------------------------------------------------------------------ + # Convenience accessors + # ------------------------------------------------------------------ + @property + def qq(self) -> Any: + """ + Scattering vector coordinate array along the radial dimension of `self.polar`, + in physical units (using Polar4dstem.sampling and origin). + """ + # Polar4dstem dims: (scan_y, scan_x, phi, r) + # radial axis is 3 + return self.polar.coords_units(3) + + @property + def radial_bins(self) -> Any: + """ + Radial bin centers in pixel units (convenience alias). + """ + return self.polar.coords(3) + + # ------------------------------------------------------------------ + # Analysis method stubs (py4DSTEM-style API) + # ------------------------------------------------------------------ + def calculate_radial_statistics( + self, + mask_realspace: NDArray | None = None, + plot_results_mean: bool = False, + plot_results_var: bool = False, + figsize: tuple[float, float] = (8, 4), + returnval: bool = False, + returnfig: bool = False, + progress_bar: bool = True, + ): + """ + Stub for radial statistics (FEM-style) calculation on the polar data. + + Intended to compute radial mean, variance, and normalized variance + from self.polar. Not implemented yet. + """ + raise NotImplementedError("calculate_radial_statistics is not implemented yet.") + + def plot_radial_mean( + self, + log_x: bool = False, + log_y: bool = False, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Stub for plotting radial mean intensity vs scattering vector. + """ + raise NotImplementedError("plot_radial_mean is not implemented yet.") + + def plot_radial_var_norm( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Stub for plotting normalized radial variance vs scattering vector. + """ + raise NotImplementedError("plot_radial_var_norm is not implemented yet.") + + def calculate_pair_dist_function( + self, + k_min: float = 0.05, + k_max: float | None = None, + k_width: float = 0.25, + k_lowpass: float | None = None, + k_highpass: float | None = None, + r_min: float = 0.0, + r_max: float = 20.0, + r_step: float = 0.02, + damp_origin_fluctuations: bool = True, + enforce_positivity: bool = True, + density: float | None = None, + plot_background_fits: bool = False, + plot_sf_estimate: bool = False, + plot_reduced_pdf: bool = True, + plot_pdf: bool = False, + figsize: tuple[float, float] = (8, 4), + maxfev: int | None = None, + returnval: bool = False, + returnfig: bool = False, + ): + """ + Stub for pair distribution function (PDF) calculation from radial statistics. + + Intended to estimate S(k), background, and transform to real-space g(r)/G(r). + """ + raise NotImplementedError("calculate_pair_dist_function is not implemented yet.") + + def plot_background_fits( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Stub for plotting background fit vs radial mean intensity. + """ + raise NotImplementedError("plot_background_fits is not implemented yet.") + + def plot_sf_estimate( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Stub for plotting reduced structure factor S(k). + """ + raise NotImplementedError("plot_sf_estimate is not implemented yet.") + + def plot_reduced_pdf( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Stub for plotting reduced PDF g(r). + """ + raise NotImplementedError("plot_reduced_pdf is not implemented yet.") + + def plot_pdf( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Stub for plotting full PDF G(r). + """ + raise NotImplementedError("plot_pdf is not implemented yet.") From 2ef4efc5b0c8e990db6802bc1e529f70139133c0 Mon Sep 17 00:00:00 2001 From: cophus Date: Thu, 1 Jan 2026 12:42:17 -0800 Subject: [PATCH 097/140] initial commit for StrainMap --- .../core/datastructures/dataset4dstem.py | 2 +- src/quantem/core/utils/imaging_utils.py | 665 ++---------------- src/quantem/diffraction/__init__.py | 1 + src/quantem/diffraction/strain.py | 179 +++++ 4 files changed, 248 insertions(+), 599 deletions(-) create mode 100644 src/quantem/diffraction/strain.py diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index 8beb31cc..7a7f31f7 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -79,7 +79,7 @@ def __init__( _token : object | None, optional Token to prevent direct instantiation, by default None """ - mdata_keys_4dstem = ["r_to_q_rotation_cw_deg", "ellipticity"] + mdata_keys_4dstem = ["q_to_r_rotation_cw_deg", 'q_transpose', "ellipticity"] for k in mdata_keys_4dstem: if k not in metadata.keys(): metadata[k] = None diff --git a/src/quantem/core/utils/imaging_utils.py b/src/quantem/core/utils/imaging_utils.py index d352a051..8f8aeb55 100644 --- a/src/quantem/core/utils/imaging_utils.py +++ b/src/quantem/core/utils/imaging_utils.py @@ -7,6 +7,7 @@ import torch from numpy.typing import NDArray from scipy.ndimage import gaussian_filter +from scipy.ndimage import map_coordinates from quantem.core.utils.utils import generate_batches @@ -548,620 +549,88 @@ def fourier_cropping( return result -def compute_fsc_from_halfsets( - halfset_recons: list[torch.Tensor], - sampling: tuple[float, float], - epsilon: float = 1e-12, -): - """ - Compute radially averaged Fourier Shell Correlation (FSC) - from two half-set reconstructions. - - Parameters - ---------- - halfset_recons : list[torch.Tensor] - Two statistically-independent reconstructions, using half the dataset. - sampling: tuple[float,float] - Reconstruction sampling in Angstroms. - epsilon: float, optional - Small number to avoid dividing by zero - - Returns - ------- - q_bins: NDarray - Spatial frequency bins - fsc : NDarray - Fourier shell correlation as function of spatial frequency - """ - r1, r2 = halfset_recons - - F1 = torch.fft.fft2(r1) - F2 = torch.fft.fft2(r2) - - cross = (F1 * F2.conj()).real - p1 = F1.abs().square() - p2 = F2.abs().square() - - device = F1.device - nx, ny = F1.shape - sx, sy = sampling - - kx = torch.fft.fftfreq(nx, d=sx, device=device) - ky = torch.fft.fftfreq(ny, d=sy, device=device) - k = torch.sqrt(kx[:, None] ** 2 + ky[None, :] ** 2).reshape(-1) - - bin_size = kx[1] - kx[0] - max_k = k.max() - num_bins = int(torch.floor(max_k / bin_size).item()) + 2 - - inds = k / bin_size - inds_f = torch.floor(inds).long() - d_ind = inds - inds_f - - w0 = 1.0 - d_ind - w1 = d_ind - - # Flatten arrays - cross = cross.reshape(-1) - p1 = p1.reshape(-1) - p2 = p2.reshape(-1) - - # Accumulate - cross_b = torch.bincount(inds_f, weights=cross * w0, minlength=num_bins) + torch.bincount( - inds_f + 1, weights=cross * w1, minlength=num_bins - ) - - p1_b = torch.bincount(inds_f, weights=p1 * w0, minlength=num_bins) + torch.bincount( - inds_f + 1, weights=p1 * w1, minlength=num_bins - ) - - p2_b = torch.bincount(inds_f, weights=p2 * w0, minlength=num_bins) + torch.bincount( - inds_f + 1, weights=p2 * w1, minlength=num_bins - ) - - denom = torch.sqrt(p1_b * p2_b).clamp_min(epsilon) - fsc = cross_b / denom - - k_bins = torch.arange(num_bins, device=device, dtype=torch.float32) * bin_size - valid = k_bins <= kx.abs().max() - - return k_bins[valid].cpu().numpy(), fsc[valid].cpu().numpy() - - -def compute_spectral_snr_from_halfsets( - halfset_recons: list[torch.Tensor], - sampling: tuple[float, float], - total_dose: float, - epsilon: float = 1e-12, -): - """ - Compute spectral SNR from two half-set reconstructions using symmetric/antisymmetric decomposition. - - The method decomposes the Fourier transforms into: - - Symmetric: (F₁ + F₂)/2 → signal + correlated noise - - Antisymmetric: (F₁ - F₂)/2 → uncorrelated noise only - - SSNR(q) = sqrt(signal_power / noise_power) - - where: - - signal_power = (|symmetric|² - |antisymmetric|²)₊ - - noise_power = |antisymmetric|² - - Parameters - ---------- - halfset_recons : list[torch.Tensor] - Two statistically-independent reconstructions, using half the dataset. - sampling: tuple[float,float] - Reconstruction sampling in Angstroms. - total_dose: float - Total _normalized_ electron dose, e.g. in DirectPtychography this is ~self.num_bf - epsilon: float, optional - Small number to avoid dividing by zero - - Returns - ------- - q_bins: NDarray - Spatial frequency bins - ssnr : NDarray - Radially averaged spectral SNR as function of spatial frequency - """ - # Compute Fourier transforms - halfset_1, halfset_2 = halfset_recons - F1 = torch.fft.fft2(halfset_1) - F2 = torch.fft.fft2(halfset_2) - - # Symmetric and antisymmetric decomposition - symmetric = (F1 + F2) / 2 - antisymmetric = (F1 - F2) / 2 - - # Power spectra - noise_power = antisymmetric.abs() - total_power = symmetric.abs() - signal_power = (total_power - noise_power).clamp_min(0) - - device = F1.device - nx, ny = F1.shape - sx, sy = sampling - - kx = torch.fft.fftfreq(nx, d=sx, device=device) - ky = torch.fft.fftfreq(ny, d=sy, device=device) - k = torch.sqrt(kx[:, None] ** 2 + ky[None, :] ** 2).reshape(-1) - - bin_size = kx[1] - kx[0] - max_k = k.max() - num_bins = int(torch.floor(max_k / bin_size).item()) + 2 - - inds = k / bin_size - inds_f = torch.floor(inds).long() - d_ind = inds - inds_f - - w0 = 1.0 - d_ind - w1 = d_ind - - # Flatten arrays - signal = signal_power.reshape(-1) - noise = noise_power.reshape(-1) - - # Accumulate - signal_b = torch.bincount(inds_f, weights=signal * w0, minlength=num_bins) + torch.bincount( - inds_f + 1, weights=signal * w1, minlength=num_bins - ) - - noise_b = torch.bincount(inds_f, weights=noise * w0, minlength=num_bins) + torch.bincount( - inds_f + 1, weights=noise * w1, minlength=num_bins - ) - - ssnr = torch.sqrt(signal_b / noise_b.clamp_min(epsilon)) / (math.sqrt(total_dose) / 2) - - k_bins = torch.arange(num_bins, device=device, dtype=torch.float32) * bin_size - valid = k_bins <= kx.abs().max() - - return k_bins[valid].cpu().numpy(), ssnr[valid].cpu().numpy() - - -def radially_average_fourier_array( - corner_centered_array: torch.Tensor, - sampling: tuple[float, float], -): - """ - Radially average a corner-centered Fourier array. - - Parameters - ---------- - corner_centered_array : list[torch.Tensor] - Fourier array to average radially. - sampling: tuple[float,float] - Reconstruction sampling in Angstroms. - - Returns - ------- - q_bins: NDarray - Spatial frequency bins - array_1d : NDarray - Radially averaged Fourier array as function of spatial frequency - """ - device = corner_centered_array.device - nx, ny = corner_centered_array.shape - sx, sy = sampling - - kx = torch.fft.fftfreq(nx, d=sx, device=device) - ky = torch.fft.fftfreq(ny, d=sy, device=device) - k = torch.sqrt(kx[:, None] ** 2 + ky[None, :] ** 2).reshape(-1) - - bin_size = kx[1] - kx[0] - max_k = k.max() - num_bins = int(torch.floor(max_k / bin_size).item()) + 2 - - inds = k / bin_size - inds_f = torch.floor(inds).long() - d_ind = inds - inds_f - - w0 = 1.0 - d_ind - w1 = d_ind - - # Flatten arrays - array = corner_centered_array.reshape(-1) - - # Accumulate - array_b = torch.bincount(inds_f, weights=array * w0, minlength=num_bins) + torch.bincount( - inds_f + 1, weights=array * w1, minlength=num_bins - ) - - counts_b = ( - torch.bincount(inds_f, weights=w0, minlength=num_bins) - + torch.bincount(inds_f + 1, weights=w1, minlength=num_bins) - ).clamp_min(1) - - array_b = array_b / counts_b - - k_bins = torch.arange(num_bins, device=device, dtype=torch.float32) * bin_size - valid = k_bins <= kx.abs().max() - - return k_bins[valid].cpu().numpy(), array_b[valid].cpu().numpy() - - -def _wrap_to_pi(x): - return (x + math.pi) % (2 * math.pi) - math.pi - - -def _find_wrap(a, b): - d = a - b - return torch.where(d > math.pi, -1, torch.where(d < -math.pi, 1, 0)) - - -def _pixel_reliability(phi, mask=None): - """ - phi: (H, W) wrapped phase (CPU tensor) - mask: optional boolean mask - """ - c = phi - left = torch.roll(c, 1, 1) - right = torch.roll(c, -1, 1) - up = torch.roll(c, 1, 0) - down = torch.roll(c, -1, 0) - - ul = torch.roll(left, 1, 0) - dr = torch.roll(right, -1, 0) - ur = torch.roll(right, 1, 0) - dl = torch.roll(left, -1, 0) - - Hterm = _wrap_to_pi(left - c) - _wrap_to_pi(c - right) - Vterm = _wrap_to_pi(up - c) - _wrap_to_pi(c - down) - D1term = _wrap_to_pi(ul - c) - _wrap_to_pi(c - dr) - D2term = _wrap_to_pi(ur - c) - _wrap_to_pi(c - dl) - - R = Hterm**2 + Vterm**2 + D1term**2 + D2term**2 - - if mask is not None: - R = torch.where(mask, R, torch.full_like(R, float("inf"))) - - return R - - -def _build_edges(phi, reliability, mask=None, wrap_around=True): - """ - Returns edges as CPU tensors: - i1, i2, inc sorted by reliability - """ - H, W = phi.shape - N = H * W - - idx = torch.arange(N).reshape(H, W) - edges = [] - - phi_f = phi.flatten() - rel_f = reliability.flatten() - mask_f = mask.flatten() if mask is not None else None - - def add_edges(i1, i2): - if mask_f is not None: - valid = mask_f[i1] & mask_f[i2] - i1, i2 = i1[valid], i2[valid] - - inc = _find_wrap(phi_f[i1], phi_f[i2]) - rel = rel_f[i1] + rel_f[i2] - - edges.append( # ty:ignore[possibly-missing-attribute] - torch.stack([i1, i2, rel, inc], dim=1) - ) - - if wrap_around: - add_edges(idx.flatten(), torch.roll(idx, -1, 1).flatten()) - add_edges(idx.flatten(), torch.roll(idx, -1, 0).flatten()) - else: - add_edges(idx[:, :-1].flatten(), idx[:, 1:].flatten()) - add_edges(idx[:-1, :].flatten(), idx[1:, :].flatten()) - - edges = torch.cat(edges, dim=0) - edges = edges[edges[:, 2].argsort()] - - # return integer tensors only (CPU) - return ( - edges[:, 0].long(), - edges[:, 1].long(), - edges[:, 3].long(), - ) - - -class UnionFindPhase: - def __init__(self, n): - self.parent = torch.arange(n) - self.rank = torch.zeros(n, dtype=torch.int32) - self.offset = torch.zeros(n) - - def find_root_and_offset(self, x): - root = x - total = 0.0 - while self.parent[root] != root: - total += self.offset[root] - root = self.parent[root] - return root, total - - def union(self, x, y, inc_xy): - rx, ox = self.find_root_and_offset(x) - ry, oy = self.find_root_and_offset(y) - - if rx == ry: - return - - # phase(y) + oy + inc = phase(x) + ox - delta = ox - oy - inc_xy - - if self.rank[rx] < self.rank[ry]: - self.parent[rx] = ry - self.offset[rx] = -delta - else: - self.parent[ry] = rx - self.offset[ry] = delta - if self.rank[rx] == self.rank[ry]: - self.rank[rx] += 1 - - -def _final_offsets(uf): - """ - Single-pass offset computation (no path compression). - """ - N = uf.parent.numel() - incs = torch.zeros(N) - - for i in range(N): - root = i - total = 0.0 - while uf.parent[root] != root: - total += uf.offset[root] - root = uf.parent[root] - incs[i] = total - - return incs - - -def _unwrap_phase_2d_torch_reliability_sorting( - phi, - mask=None, - wrap_around=True, -): - """ - Herráez 2D phase unwrapping. - Runs on CPU by design. - """ - with torch.no_grad(): - orig_device = phi.device - phi = phi.detach().cpu() - if mask is not None: - mask = mask.detach().cpu().to(torch.bool) - - H, W = phi.shape - N = H * W - - reliability = _pixel_reliability(phi, mask) - - i1, i2, inc = _build_edges( - phi, - reliability, - mask, - wrap_around=wrap_around, - ) - - uf = UnionFindPhase(N) - - for k in range(i1.numel()): - uf.union(i1[k].item(), i2[k].item(), inc[k].item()) - - incs = _final_offsets(uf) - - out = (phi.flatten() + 2 * math.pi * incs).reshape(H, W) - out -= out.mean() - return out.to(orig_device) - - -def _unwrap_phase_2d_torch_poisson( - phi_wrapped, - mask=None, - wrap_around=True, - regularization_lambda=None, -): - """ - Least-squares / Poisson phase unwrapping with optional mask. - - Parameters - ---------- - phi_wrapped : (H, W) tensor - Wrapped phase in (-pi, pi], any device - mask : (H, W) bool tensor, optional - True = valid pixel - - Returns - ------- - phi_unwrapped : (H, W) tensor - Unwrapped phase (same device as input) - """ - device = phi_wrapped.device - dtype = phi_wrapped.dtype - H, W = phi_wrapped.shape - - if not wrap_around: - raise NotImplementedError() - - if mask is not None: - mask = mask.to(device=device, dtype=torch.bool) - - dx = torch.roll(phi_wrapped, -1, dims=1) - phi_wrapped - dy = torch.roll(phi_wrapped, -1, dims=0) - phi_wrapped - - dx = (dx + math.pi) % (2 * math.pi) - math.pi - dy = (dy + math.pi) % (2 * math.pi) - math.pi - - if mask is not None: - mask_x = mask & torch.roll(mask, -1, dims=1) - mask_y = mask & torch.roll(mask, -1, dims=0) - - dx = torch.where(mask_x, dx, torch.zeros_like(dx)) - dy = torch.where(mask_y, dy, torch.zeros_like(dy)) - - div = dx - torch.roll(dx, 1, dims=1) + dy - torch.roll(dy, 1, dims=0) - - if mask is not None: - div = torch.where(mask, div, torch.zeros_like(div)) - - div_hat = torch.fft.fftn(div) - - ky = torch.fft.fftfreq(H, device=device, dtype=dtype) * 2 * math.pi - kx = torch.fft.fftfreq(W, device=device, dtype=dtype) * 2 * math.pi - ky, kx = torch.meshgrid(ky, kx, indexing="ij") - - if regularization_lambda is not None: - denom = kx**2 + ky**2 + regularization_lambda - else: - denom = kx**2 + ky**2 - denom[0, 0] = 1.0 # avoid divide by zero - - phi_hat = -div_hat / denom - phi_hat[0, 0] = 0.0 # fix piston - - phi = torch.fft.ifftn(phi_hat).real - - if mask is not None: - phi = torch.where(mask, phi, torch.zeros_like(phi)) - - return phi - - -def unwrap_phase_2d_torch( - phi_wrapped, - method="reliability-sorting", - mask=None, - wrap_around=True, - regularization_lambda=None, -): - if method == "reliability-sorting": - return _unwrap_phase_2d_torch_reliability_sorting( - phi_wrapped, mask, wrap_around=wrap_around - ) - elif method == "poisson": - return _unwrap_phase_2d_torch_poisson( - phi_wrapped, - mask, - wrap_around=wrap_around, - regularization_lambda=regularization_lambda, - ) - else: - raise ValueError( - f'`method` must be one of {{"reliability-sorting", "poisson"}}, got {method!r}' - ) - - -def radially_project_fourier_tensor( - corner_centered_array: torch.Tensor, - sampling: Tuple[float, float], - q_bins: torch.Tensor | None = None, +def rotate_image( + im, + rotation_deg: float, + origin: tuple[float, float] | None = None, + clockwise: bool = True, + interpolation: str = "bilinear", + mode: str = "constant", + cval: float = 0.0, ): - """ - Radially project a corner-centered Fourier array onto radial bins. - - Supports: - - single array: (kx, ky) - - batched arrays: (n, kx, ky) - - implicit bins (from grid) or explicit external bins + """Rotate an array about a pixel origin using bilinear/bicubic interpolation. Parameters ---------- - corner_centered_array : torch.Tensor - Shape (kx, ky) or (n, kx, ky) - sampling : (float, float) - Real-space sampling (sx, sy) - q_bins : torch.Tensor, optional - 1D tensor of radial bin centers + im + Input array; last two dimensions are treated as (H, W). Any leading + dimensions are treated as batch and rotated independently. + rotation_deg + Rotation angle in degrees. Interpreted as clockwise if clockwise=True, + otherwise counterclockwise. + origin + Rotation origin (row, col) in pixel coordinates. If None, uses (H//2, W//2). + clockwise + If True, interpret rotation_deg as clockwise; if False, as counterclockwise. + interpolation + "bilinear" (order=1) or "bicubic" (order=3). + mode, cval + Boundary handling passed to scipy.ndimage.map_coordinates. Returns ------- - q_bins_out : torch.Tensor - Radial bin centers - array_1d : torch.Tensor - Shape (n, nq) or (nq,) + out + Rotated array with the same shape as `im`. """ + im = np.asarray(im) + if im.ndim < 2: + raise ValueError("im must have at least 2 dimensions") - if corner_centered_array.is_complex(): - q, real_part = radially_project_fourier_tensor( - corner_centered_array.real, sampling, q_bins - ) - # zero by symmetry - # _, imag_part = radially_project_fourier_tensor( - # corner_centered_array.imag, sampling, q_bins - # ) - return q, real_part # + 1j * imag_part - - device = corner_centered_array.device - sx, sy = sampling - - # --- normalize shape to (batch, kx, ky) - if corner_centered_array.ndim == 2: - array = corner_centered_array[None, ...] - squeeze_output = True - elif corner_centered_array.ndim == 3: - array = corner_centered_array - squeeze_output = False + H, W = im.shape[-2], im.shape[-1] + if origin is None: + r0 = float(H // 2) + c0 = float(W // 2) else: - raise ValueError("Input must be 2D or 3D tensor") - - n_batch, nkx, nky = array.shape - - # --- build k-grid - kx = torch.fft.fftfreq(nkx, d=sx, device=device) - ky = torch.fft.fftfreq(nky, d=sy, device=device) - k = torch.sqrt(kx[:, None] ** 2 + ky[None, :] ** 2).reshape(-1) - - # --- determine radial bins - k_max = min(0.5 / sx, 0.5 / sy) - - if q_bins is None: - dk = kx[1] - kx[0] - num_bins = int(torch.floor(k_max / dk).item()) + 1 - dq = dk - q_bins_out = torch.arange(num_bins, device=device, dtype=k.dtype) * dk + r0 = float(origin[0]) + c0 = float(origin[1]) + + interp = str(interpolation).lower() + if interp in {"bilinear", "linear"}: + order = 1 + elif interp in {"bicubic", "cubic"}: + order = 3 else: - q_bins = q_bins.to(device) - dq = q_bins[1] - q_bins[0] - q_bins_out = q_bins[q_bins <= k_max] - num_bins = q_bins_out.numel() + raise ValueError("interpolation must be 'bilinear' or 'bicubic'") - # ---- INTERNAL padding (key change) - num_bins_internal = num_bins + 2 + theta = float(np.deg2rad(rotation_deg)) + if clockwise: + theta = -theta - # --- map k -> bin indices (NO CLIPPING) - inds = k / dq - inds_f = torch.floor(inds).long() - inds_f = torch.clamp(inds_f, 0, num_bins_internal - 2) + ct = float(np.cos(theta)) + st = float(np.sin(theta)) - d_ind = inds - inds_f - w0 = 1.0 - d_ind - w1 = d_ind - - # --- flatten spatial dims - array_f = array.reshape(n_batch, -1) - - # --- accumulate per batch - out = [] - for b in range(n_batch): - a = array_f[b] - - num = torch.bincount(inds_f, weights=a * w0, minlength=num_bins_internal) + torch.bincount( - inds_f + 1, weights=a * w1, minlength=num_bins_internal - ) - - den = ( - torch.bincount(inds_f, weights=w0, minlength=num_bins_internal) - + torch.bincount(inds_f + 1, weights=w1, minlength=num_bins_internal) - ).clamp_min(1) + r_out, c_out = np.meshgrid( + np.arange(H, dtype=np.float64), + np.arange(W, dtype=np.float64), + indexing="ij", + ) - out.append(num / den) + c_rel = c_out - c0 + r_rel = r_out - r0 - array_1d = torch.stack(out, dim=0) + c_in = ct * c_rel + st * r_rel + c0 + r_in = -st * c_rel + ct * r_rel + r0 - # ---- truncate to physical bins (key change) - array_1d = array_1d[..., :num_bins] - q_bins_out = q_bins_out[:num_bins] + coords = np.vstack((r_in.ravel(), c_in.ravel())) - if squeeze_output: - array_1d = array_1d[0] + if im.ndim == 2: + out = map_coordinates(im, coords, order=order, mode=mode, cval=cval) + return out.reshape(H, W) - return q_bins_out, array_1d + prefix = im.shape[:-2] + n = int(np.prod(prefix)) if prefix else 1 + im_flat = im.reshape(n, H, W) + out_flat = np.empty((n, H * W), dtype=np.result_type(im_flat.dtype, np.float64)) + for i in range(n): + out_flat[i] = map_coordinates(im_flat[i], coords, order=order, mode=mode, cval=cval) + return out_flat.reshape(*prefix, H, W) diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index fdbb2b3d..6d0e4202 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1 +1,2 @@ from quantem.diffraction.polar import RDF as RDF +from quantem.diffraction.strain import StrainMap as StrainMap diff --git a/src/quantem/diffraction/strain.py b/src/quantem/diffraction/strain.py new file mode 100644 index 00000000..55c57d9d --- /dev/null +++ b/src/quantem/diffraction/strain.py @@ -0,0 +1,179 @@ +from __future__ import annotations + +from typing import Any + +import numpy as np +from numpy.typing import NDArray + +from quantem.core.datastructures.dataset2d import Dataset2d +from quantem.core.datastructures.dataset4dstem import Dataset4dstem +from quantem.core.io.serialize import AutoSerialize +from quantem.core.utils.imaging_utils import rotate_image +from quantem.core.utils.utils import electron_wavelength_angstrom +from quantem.core.utils.validators import ensure_valid_array +from quantem.core.visualization import ScalebarConfig, show_2d + + +class StrainMap(AutoSerialize): + """ + Nanobeam strain mapping + """ + + _token = object() + + def __init__( + self, + dataset: Dataset4dstem, + input_data: Any | None = None, + _token: object | None = None, + ): + if _token is not self._token: + raise RuntimeError("Use StrainMap.from_data() to instantiate this class.") + super().__init__() + self.dataset = dataset + self.input_data = input_data + self.strain = None + self.metadata: dict[str, Any] = {} + self.transform: Dataset2d | None = None + self.transform_rotated: Dataset2d | None = None + + @classmethod + def from_data(cls, data: NDArray | Dataset4dstem, *, name: str = "strain_map") -> StrainMap: + if isinstance(data, Dataset4dstem): + return cls(dataset=data, input_data=data, _token=cls._token) + + arr = ensure_valid_array(data) + if arr.ndim != 4: + raise ValueError( + "StrainMap.from_data expects a 4D array with shape (scan_r, scan_c, dp_r, dp_c)." + ) + + ds4 = Dataset4dstem.from_array(arr, name=name) + return cls(dataset=ds4, input_data=data, _token=cls._token) + + def preprocess( + self, + mode: str = "linear", + plot_transform: bool = True, + cropping_factor: float = 0.5, + **plot_kwargs: Any, + ) -> StrainMap: + if self.dataset.units[2] == "A": + qrow_sampling_ang = float(self.dataset.sampling[2]) + elif self.dataset.units[2] == "mrad": + wavelength = float(electron_wavelength_angstrom(float(self.dataset.metadata["energy"]))) + qrow_sampling_ang = float(self.dataset.sampling[2]) / 1000.0 / wavelength + else: + raise ValueError(f"unrecognized diffraction-space unit for axis 2: {self.dataset.units[2]}") + + if self.dataset.units[3] == "A": + qcol_sampling_ang = float(self.dataset.sampling[3]) + elif self.dataset.units[3] == "mrad": + wavelength = float(electron_wavelength_angstrom(float(self.dataset.metadata["energy"]))) + qcol_sampling_ang = float(self.dataset.sampling[3]) / 1000.0 / wavelength + else: + raise ValueError(f"unrecognized diffraction-space unit for axis 3: {self.dataset.units[3]}") + + self.metadata["sampling_real"] = np.array( + ( + 1.0 / (qrow_sampling_ang * float(self.dataset.shape[2])), + 1.0 / (qcol_sampling_ang * float(self.dataset.shape[3])), + ), + dtype=float, + ) + + if mode == "linear": + im = np.mean(np.abs(np.fft.fft2(self.dataset.array)), axis=(0, 1)) + elif mode == "log": + im = np.mean(np.abs(np.fft.fft2(np.log(self.dataset.array + 1.0))), axis=(0, 1)) + else: + raise ValueError("mode must be 'linear' or 'log'") + + self.transform = Dataset2d.from_array( + np.fft.fftshift(im), + origin=(im.shape[0] // 2, im.shape[1] // 2), + sampling=(1.0, 1.0), + units=("A", "A"), + signal_units="intensity", + ) + + self.transform_rotated = Dataset2d.from_array( + rotate_image( + self.transform.array, + float(self.dataset.metadata["q_to_r_rotation_cw_deg"]), + clockwise=True, + ), + origin=(im.shape[0] // 2, im.shape[1] // 2), + sampling=(1.0, 1.0), + units=("A", "A"), + signal_units="intensity", + ) + + if plot_transform: + self.plot_transform(cropping_factor=cropping_factor, **plot_kwargs) + + return self + + + + + + + + + + def plot_transform( + self, + cropping_factor: float = 0.25, + **plot_kwargs: Any + ): + if self.transform is None or self.transform_rotated is None: + raise ValueError("Run preprocess() first to compute transform images.") + + defaults = dict( + vmax=1.0, + title=("Original Transform", "Rotated Transform"), + scalebar=ScalebarConfig( + sampling=self.metadata["sampling_real"], + units=r"$\mathrm{\AA}$", + length=2, + ), + ) + defaults.update(plot_kwargs) + + fig, ax = show_2d([self.transform, self.transform_rotated], **defaults) + + axes = np.atleast_1d(ax) + for a in axes: + _apply_center_crop_limits(a, self.transform.shape, cropping_factor) + + return fig, ax + + + + + + + +def _apply_center_crop_limits(ax, shape: tuple[int, int], cropping_factor: float) -> None: + cf = float(cropping_factor) + if cf >= 1.0: + return + if not (0.0 < cf <= 1.0): + raise ValueError("cropping_factor must be in (0, 1].") + + H, W = int(shape[0]), int(shape[1]) + r0 = (H - 1) / 2.0 + c0 = (W - 1) / 2.0 + half_h = 0.5 * cf * H + half_w = 0.5 * cf * W + + ax.set_xlim(c0 - half_w, c0 + half_w) + + y0, y1 = ax.get_ylim() + if y0 > y1: + ax.set_ylim(r0 + half_h, r0 - half_h) + else: + ax.set_ylim(r0 - half_h, r0 + half_h) + + From 7c7a5303fe55e2d1b5f3394638e100088e7d886f Mon Sep 17 00:00:00 2001 From: cophus Date: Thu, 1 Jan 2026 19:32:20 -0800 Subject: [PATCH 098/140] all basic functions implemented --- .../core/datastructures/dataset4dstem.py | 2 +- src/quantem/core/utils/imaging_utils.py | 27 +- src/quantem/diffraction/strain.py | 794 +++++++++++++++++- 3 files changed, 754 insertions(+), 69 deletions(-) diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index 7a7f31f7..5bd78703 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -79,7 +79,7 @@ def __init__( _token : object | None, optional Token to prevent direct instantiation, by default None """ - mdata_keys_4dstem = ["q_to_r_rotation_cw_deg", 'q_transpose', "ellipticity"] + mdata_keys_4dstem = ["q_to_r_rotation_ccw_deg", 'q_transpose', "ellipticity"] for k in mdata_keys_4dstem: if k not in metadata.keys(): metadata[k] = None diff --git a/src/quantem/core/utils/imaging_utils.py b/src/quantem/core/utils/imaging_utils.py index 8f8aeb55..b8001f84 100644 --- a/src/quantem/core/utils/imaging_utils.py +++ b/src/quantem/core/utils/imaging_utils.py @@ -558,30 +558,7 @@ def rotate_image( mode: str = "constant", cval: float = 0.0, ): - """Rotate an array about a pixel origin using bilinear/bicubic interpolation. - - Parameters - ---------- - im - Input array; last two dimensions are treated as (H, W). Any leading - dimensions are treated as batch and rotated independently. - rotation_deg - Rotation angle in degrees. Interpreted as clockwise if clockwise=True, - otherwise counterclockwise. - origin - Rotation origin (row, col) in pixel coordinates. If None, uses (H//2, W//2). - clockwise - If True, interpret rotation_deg as clockwise; if False, as counterclockwise. - interpolation - "bilinear" (order=1) or "bicubic" (order=3). - mode, cval - Boundary handling passed to scipy.ndimage.map_coordinates. - - Returns - ------- - out - Rotated array with the same shape as `im`. - """ + """Rotate an array about a pixel origin using bilinear/bicubic interpolation.""" im = np.asarray(im) if im.ndim < 2: raise ValueError("im must have at least 2 dimensions") @@ -603,7 +580,7 @@ def rotate_image( raise ValueError("interpolation must be 'bilinear' or 'bicubic'") theta = float(np.deg2rad(rotation_deg)) - if clockwise: + if not clockwise: theta = -theta ct = float(np.cos(theta)) diff --git a/src/quantem/diffraction/strain.py b/src/quantem/diffraction/strain.py index 55c57d9d..b5549ff7 100644 --- a/src/quantem/diffraction/strain.py +++ b/src/quantem/diffraction/strain.py @@ -2,23 +2,23 @@ from typing import Any +import matplotlib.pyplot as plt import numpy as np from numpy.typing import NDArray +from scipy.ndimage import distance_transform_edt from quantem.core.datastructures.dataset2d import Dataset2d +from quantem.core.datastructures.dataset3d import Dataset3d +from quantem.core.datastructures.dataset4d import Dataset4d from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize -from quantem.core.utils.imaging_utils import rotate_image +from quantem.core.utils.imaging_utils import dft_upsample, rotate_image from quantem.core.utils.utils import electron_wavelength_angstrom from quantem.core.utils.validators import ensure_valid_array from quantem.core.visualization import ScalebarConfig, show_2d class StrainMap(AutoSerialize): - """ - Nanobeam strain mapping - """ - _token = object() def __init__( @@ -36,9 +36,13 @@ def __init__( self.metadata: dict[str, Any] = {} self.transform: Dataset2d | None = None self.transform_rotated: Dataset2d | None = None + self.u: NDArray | None = None + self.v: NDArray | None = None + self.mask_diffraction = np.ones(self.dataset.array.shape[2:]) + self.mask_diffraction_inv = np.zeros(self.dataset.array.shape[2:]) @classmethod - def from_data(cls, data: NDArray | Dataset4dstem, *, name: str = "strain_map") -> StrainMap: + def from_data(cls, data: NDArray | Dataset4dstem, *, name: str = "strain_map") -> "StrainMap": if isinstance(data, Dataset4dstem): return cls(dataset=data, input_data=data, _token=cls._token) @@ -51,28 +55,81 @@ def from_data(cls, data: NDArray | Dataset4dstem, *, name: str = "strain_map") - ds4 = Dataset4dstem.from_array(arr, name=name) return cls(dataset=ds4, input_data=data, _token=cls._token) + + def diffraction_mask( + self, + threshold = None, + edge_blend = 32.0, + plot_mask = True, + figsize = (8,4), + ): + dp_mean = np.mean(self.dataset.array,axis=(0,1)) + mask_init = dp_mean < threshold + mask_init[:,0] = True + mask_init[0,:] = True + mask_init[:,-1] = True + mask_init[-1,:] = True + + self.mask_diffraction = np.sin( + np.clip( + distance_transform_edt(np.logical_not(mask_init)) / edge_blend, + 0.0, + 1.0, + )*np.pi/2, + )**2 + # int_edge = np.sum(dp_mean*self.mask_diffraction) / np.sum(self.mask_diffraction) + int_edge = np.min(dp_mean[self.mask_diffraction>0.99]) + self.mask_diffraction_inv = (1 - self.mask_diffraction) * int_edge + + if plot_mask: + fig,ax = plt.subplots(1,2,figsize=figsize) + ax[0].imshow( + np.log(np.maximum(dp_mean,np.min(dp_mean[dp_mean>0]))), + cmap = 'gray', + ) + ax[1].imshow( + np.log( + dp_mean*self.mask_diffraction + \ + self.mask_diffraction_inv, + ), + cmap = 'gray', + ) + + return self + + def preprocess( self, mode: str = "linear", + q_to_r_rotation_ccw_deg: float | None = None, + q_transpose: bool | None = None, plot_transform: bool = True, - cropping_factor: float = 0.5, + cropping_factor: float = 0.25, **plot_kwargs: Any, - ) -> StrainMap: - if self.dataset.units[2] == "A": + ) -> "StrainMap": + + self.metadata["mode"] = mode + + qrow_unit = str(self.dataset.units[2]) + qcol_unit = str(self.dataset.units[3]) + + if qrow_unit in {"A", "Å"}: qrow_sampling_ang = float(self.dataset.sampling[2]) - elif self.dataset.units[2] == "mrad": + elif qrow_unit == "mrad": wavelength = float(electron_wavelength_angstrom(float(self.dataset.metadata["energy"]))) qrow_sampling_ang = float(self.dataset.sampling[2]) / 1000.0 / wavelength else: - raise ValueError(f"unrecognized diffraction-space unit for axis 2: {self.dataset.units[2]}") + qrow_sampling_ang = 1.0 + qrow_unit = "pixels" - if self.dataset.units[3] == "A": + if qcol_unit in {"A", "Å"}: qcol_sampling_ang = float(self.dataset.sampling[3]) - elif self.dataset.units[3] == "mrad": + elif qcol_unit == "mrad": wavelength = float(electron_wavelength_angstrom(float(self.dataset.metadata["energy"]))) qcol_sampling_ang = float(self.dataset.sampling[3]) / 1000.0 / wavelength else: - raise ValueError(f"unrecognized diffraction-space unit for axis 3: {self.dataset.units[3]}") + qcol_sampling_ang = 1.0 + qcol_unit = "pixels" self.metadata["sampling_real"] = np.array( ( @@ -82,30 +139,81 @@ def preprocess( dtype=float, ) - if mode == "linear": - im = np.mean(np.abs(np.fft.fft2(self.dataset.array)), axis=(0, 1)) - elif mode == "log": - im = np.mean(np.abs(np.fft.fft2(np.log(self.dataset.array + 1.0))), axis=(0, 1)) + if qrow_unit == "pixels" and qcol_unit == "pixels": + self.metadata["real_units"] = "1/pixels" + else: + self.metadata["real_units"] = r"$\mathrm{\AA}$" + + if q_to_r_rotation_ccw_deg is None or q_transpose is None: + parent_rot = self.dataset.metadata.get("q_to_r_rotation_ccw_deg", None) + parent_tr = self.dataset.metadata.get("q_transpose", None) + if q_to_r_rotation_ccw_deg is None and parent_rot is not None: + q_to_r_rotation_ccw_deg = float(parent_rot) + if q_transpose is None and parent_tr is not None: + q_transpose = bool(parent_tr) + if (parent_rot is not None or parent_tr is not None) and ( + q_to_r_rotation_ccw_deg is not None or q_transpose is not None + ): + import warnings + + warnings.warn( + f"StrainMap.preprocess: using parent Dataset4dstem metadata " + f"(q_to_r_rotation_ccw_deg={float(q_to_r_rotation_ccw_deg or 0.0)}, " + f"q_transpose={bool(q_transpose or False)}).", + UserWarning, + ) + + if q_to_r_rotation_ccw_deg is None or q_transpose is None: + import warnings + + q_to_r_rotation_ccw_deg = ( + 0.0 if q_to_r_rotation_ccw_deg is None else float(q_to_r_rotation_ccw_deg) + ) + q_transpose = False if q_transpose is None else bool(q_transpose) + warnings.warn( + "StrainMap.preprocess: setting q_to_r_rotation_ccw_deg=0.0 and q_transpose=False.", + UserWarning, + ) + + self.metadata["q_to_r_rotation_ccw_deg"] = float(q_to_r_rotation_ccw_deg) + self.metadata["q_transpose"] = bool(q_transpose) + + if self.metadata["mode"] == "linear": + im = np.mean(np.abs(np.fft.fft2( + self.dataset.array * self.mask_diffraction[None,None,:,:] + \ + self.mask_diffraction_inv[None,None,:,:] + )), axis=(0, 1)) + elif self.metadata["mode"] == "log": + im = np.mean(np.abs(np.fft.fft2(np.log( + self.dataset.array * self.mask_diffraction[None,None,:,:] + \ + self.mask_diffraction_inv[None,None,:,:] + ))), axis=(0, 1)) else: raise ValueError("mode must be 'linear' or 'log'") + im = np.fft.fftshift(im) + self.transform = Dataset2d.from_array( - np.fft.fftshift(im), + im, origin=(im.shape[0] // 2, im.shape[1] // 2), sampling=(1.0, 1.0), - units=("A", "A"), + units=(qrow_unit, qcol_unit), signal_units="intensity", ) + im_plot = self.transform.array + if bool(self.metadata["q_transpose"]): + im_plot = im_plot.T + self.transform_rotated = Dataset2d.from_array( rotate_image( - self.transform.array, - float(self.dataset.metadata["q_to_r_rotation_cw_deg"]), - clockwise=True, + im_plot, + float(self.metadata["q_to_r_rotation_ccw_deg"]), + clockwise=False, ), origin=(im.shape[0] // 2, im.shape[1] // 2), sampling=(1.0, 1.0), - units=("A", "A"), + units=(self.metadata["real_units"], self.metadata["real_units"]), signal_units="intensity", ) @@ -114,48 +222,419 @@ def preprocess( return self - - - - - - - - def plot_transform( - self, - cropping_factor: float = 0.25, - **plot_kwargs: Any + self, + cropping_factor: float = 0.25, + scalebar_fraction: float = 0.25, + **plot_kwargs: Any, ): if self.transform is None or self.transform_rotated is None: raise ValueError("Run preprocess() first to compute transform images.") + sampling = float(np.mean(self.metadata["sampling_real"])) + units = str(self.metadata.get("real_units", r"$\mathrm{\AA}$")) + + W = int(self.transform.shape[1]) + view_w_px = float(W) * float(cropping_factor) + target_units = float(scalebar_fraction) * view_w_px * sampling + sb_len = _nice_length_units(target_units) + defaults = dict( vmax=1.0, title=("Original Transform", "Rotated Transform"), scalebar=ScalebarConfig( - sampling=self.metadata["sampling_real"], - units=r"$\mathrm{\AA}$", - length=2, + sampling=sampling, + units=units, + length=sb_len if sb_len > 0 else None, ), ) defaults.update(plot_kwargs) fig, ax = show_2d([self.transform, self.transform_rotated], **defaults) - axes = np.atleast_1d(ax) - for a in axes: + for a in _flatten_axes(ax): _apply_center_crop_limits(a, self.transform.shape, cropping_factor) return fig, ax + def choose_lattice_vector( + self, + *, + u: tuple[float, float] | NDArray, + v: tuple[float, float] | NDArray, + define_in_rotated: bool = False, + refine_subpixel: bool = True, + refine_subpixel_dft: bool = False, + refine_radius_px: float = 2.0, + refine_log: bool = False, + upsample: int = 16, + plot: bool = True, + cropping_factor: float = 0.25, + **plot_kwargs: Any, + ) -> "StrainMap": + if self.transform is None or self.transform_rotated is None: + raise ValueError("Run preprocess() first to compute transform images.") + + u_rc = np.asarray(u, dtype=float).reshape(2) + v_rc = np.asarray(v, dtype=float).reshape(2) + + rot_ccw = float(self.metadata.get("q_to_r_rotation_ccw_deg", 0.0)) + q_transpose = bool(self.metadata.get("q_transpose", False)) + + if define_in_rotated: + u_rc = _display_vec_to_raw(u_rc, rotation_ccw_deg=rot_ccw, transpose=q_transpose) + v_rc = _display_vec_to_raw(v_rc, rotation_ccw_deg=rot_ccw, transpose=q_transpose) + + if refine_subpixel_dft: + refine_subpixel = True + + if refine_subpixel: + u_rc, v_rc = _refine_lattice_vectors( + self.transform.array, + u_rc=u_rc, + v_rc=v_rc, + radius_px=float(refine_radius_px), + log_fit=bool(refine_log), + refine_dft=bool(refine_subpixel_dft), + upsample=int(upsample), + ) + + self.u = u_rc + self.v = v_rc + self.metadata["lattice_u_rc"] = self.u.copy() + self.metadata["lattice_v_rc"] = self.v.copy() + + if plot: + fig, ax = self.plot_transform(cropping_factor=cropping_factor, **plot_kwargs) + _overlay_lattice_vectors( + ax=ax, + shape=self.transform.shape, + u_rc=self.u, + v_rc=self.v, + rot_ccw_deg=rot_ccw, + q_transpose=q_transpose, + ) + return self + + return self + + + def fit_lattice_vectors( + self, + refine_subpixel: bool = True, + refine_subpixel_dft: bool = False, + refine_radius_px: float = 2.0, + upsample: int = 16, + refine_log: bool = False, + progressbar: bool = True, + ) -> "StrainMap": + from quantem.core.datastructures.dataset3d import Dataset3d + + if self.u is None or self.v is None: + raise ValueError("Run choose_lattice_vector() first to set initial lattice vectors (self.u, self.v).") + + if refine_subpixel_dft: + refine_subpixel = True + + scan_r = self.dataset.shape[0] + scan_c = self.dataset.shape[1] + self.u_fit = Dataset3d.from_shape( + (scan_r, scan_c, 2), + name="u_fits", + signal_units="pixels", + ) + self.v_fit = Dataset3d.from_shape( + (scan_r, scan_c, 2), + name="v_fits", + signal_units="pixels", + ) + + mode = str(self.metadata.get("mode", "linear")).lower() + + it = np.ndindex(scan_r, scan_c) + if progressbar: + try: + from tqdm.auto import tqdm # type: ignore + + it = tqdm(it, total=scan_r * scan_c, desc="fit_lattice_vectors", leave=True) + except Exception: + pass + + u0 = np.asarray(self.u, dtype=float).reshape(2) + v0 = np.asarray(self.v, dtype=float).reshape(2) + + for r, c in it: + dp = self.dataset.array[r, c]*self.mask_diffraction + \ + self.mask_diffraction_inv + + if mode == "linear": + im = np.fft.fftshift(np.abs(np.fft.fft2(dp))) + elif mode == "log": + int_range = np.max(dp) - np.min(dp) + im = np.fft.fftshift(np.abs(np.fft.fft2(np.log(dp + int_range*0.01)))) + else: + raise ValueError("metadata['mode'] must be 'linear' or 'log'") + + if refine_subpixel: + u_rc, v_rc = _refine_lattice_vectors( + im, + u_rc=u0, + v_rc=v0, + radius_px=float(refine_radius_px), + log_fit=bool(refine_log), + refine_dft=bool(refine_subpixel_dft), + upsample=int(upsample), + ) + else: + u_rc = u0 + v_rc = v0 + + self.u_fit.array[r, c, :] = u_rc + self.v_fit.array[r, c, :] = v_rc + + self.metadata["fit_refine_subpixel"] = bool(refine_subpixel) + self.metadata["fit_refine_subpixel_dft"] = bool(refine_subpixel_dft) + self.metadata["fit_refine_radius_px"] = float(refine_radius_px) + self.metadata["fit_refine_log"] = bool(refine_log) + self.metadata["fit_upsample"] = int(upsample) + + return self + + + def plot_lattice_vectors( + self, + subtract_mean: bool = True, + scalebar: bool = False, + **plot_kwargs: Any, + ): + if getattr(self, "u_fit", None) is None or getattr(self, "v_fit", None) is None: + raise ValueError("Run fit_lattice_vectors() first to compute u_fit and v_fit.") + + im0 = self.u_fit.array[:,:,0] + im1 = self.u_fit.array[:,:,1] + im2 = self.v_fit.array[:,:,0] + im3 = self.v_fit.array[:,:,1] + + if subtract_mean: + im0 = im0 - float(np.nanmean(im0)) + im1 = im1 - float(np.nanmean(im1)) + im2 = im2 - float(np.nanmean(im2)) + im3 = im3 - float(np.nanmean(im3)) + + vlim = float(np.nanmax(np.abs(np.stack([im0, im1, im2, im3], axis=0)))) + vmin = -vlim + vmax = vlim + + defaults: dict[str, Any] = dict( + title=("u_r", "u_c", "v_r", "v_c"), + vmin=vmin, + vmax=vmax, + ) + + if scalebar: + s0 = float(self.dataset.sampling[0]) if len(self.dataset.sampling) > 0 else 1.0 + s1 = float(self.dataset.sampling[1]) if len(self.dataset.sampling) > 1 else s0 + sampling_scan = float(np.mean([s0, s1])) + units_scan = str(self.dataset.units[0]) if len(self.dataset.units) > 0 else "pixels" + defaults["scalebar"] = ScalebarConfig(sampling=sampling_scan, units=units_scan) + + defaults.update(plot_kwargs) + + fig, ax = show_2d([im0, im1, im2, im3], **defaults) + return fig, ax + + + def fit_strain( + self, + mask_reference = None, + plot_strain = True, + ): + if self.u_fit is None or self.v_fit is None: + raise ValueError("Run fit_lattice_vectors() first to compute u_fit and v_fit.") + u_fit = self.u_fit.array + v_fit = self.v_fit.array + scan_r, scan_c = int(u_fit.shape[0]), int(u_fit.shape[1]) + if mask_reference is None: + self.u_ref = np.median(u_fit.reshape(-1, 2), axis=0) + self.v_ref = np.median(v_fit.reshape(-1, 2), axis=0) + else: + m = np.asarray(mask_reference, dtype=bool) + self.u_ref = np.array( + ( + np.median(u_fit[m, 0]), + np.median(u_fit[m, 1]), + ), + dtype=float, + ) + self.v_ref = np.array( + ( + np.median(v_fit[m, 0]), + np.median(v_fit[m, 1]), + ), + dtype=float, + ) + Uref = np.stack((self.u_ref, self.v_ref), axis=1).astype(float) + det = float(np.linalg.det(Uref)) + if not np.isfinite(det) or abs(det) < 1e-12: + Uref_inv = np.linalg.pinv(Uref) + else: + Uref_inv = np.linalg.inv(Uref) + # init + self.strain_trans = Dataset4d.from_shape( + (scan_r, scan_c, 2, 2), + name="transformation matrix", + signal_units="fractional", + ) -def _apply_center_crop_limits(ax, shape: tuple[int, int], cropping_factor: float) -> None: + # Loop over probe positions + for r in range(scan_r): + for c in range(scan_c): + U = np.stack((u_fit[r, c, :], v_fit[r, c, :]), axis=1) + self.strain_trans.array[r, c, :, :] = U @ Uref_inv + + # get strains in orthogonal directions + self.strain_raw_err = Dataset2d.from_array( + self.strain_trans.array[:, :, 0, 0] - 1, + name="strain err", + signal_units="fractional", + ) + self.strain_raw_ecc = Dataset2d.from_array( + self.strain_trans.array[:, :, 1, 1] - 1, + name="strain ecc", + signal_units="fractional", + ) + self.strain_raw_erc = Dataset2d.from_array( + self.strain_trans.array[:, :, 1, 0]*0.5 + self.strain_trans.array[:, :, 0, 1]*0.5, + name="strain erc", + signal_units="fractional", + ) + self.strain_rotation = Dataset2d.from_array( + self.strain_trans.array[:, :, 1, 0]*-0.5 + self.strain_trans.array[:, :, 0, 1]*0.5, + name="strain rotation", + signal_units="fractional", + ) + + return self + + + def plot_strain( + self, + ref_u_v=(1.0, 0.0), + ref_angle_degrees=None, + strain_range_percent=(-3.0, 3.0), + rotation_range_degrees=(-2.0, 2.0), + plot_rotation=True, + cmap_strain="PiYG_r", + cmap_rotation="PiYG_r", + layout="horizontal", + figsize=(6, 6), + ): + import matplotlib.pyplot as plt + + if ref_angle_degrees is None: + ref_vec = self.u_ref * float(ref_u_v[0]) + self.v_ref * float(ref_u_v[1]) + ref_angle = float(np.arctan2(ref_vec[1], ref_vec[0])) + else: + ref_angle = float(np.deg2rad(ref_angle_degrees)) + + angle = ref_angle + np.deg2rad(self.metadata["q_to_r_rotation_ccw_deg"]) + print(np.round(np.rad2deg(angle),2)) + + c = float(np.cos(angle)) + s = float(np.sin(angle)) + + err = self.strain_raw_err.array + ecc = self.strain_raw_ecc.array + erc = self.strain_raw_erc.array + + euu = err * (c * c) + 2.0 * erc * (c * s) + ecc * (s * s) + evv = err * (s * s) - 2.0 * erc * (c * s) + ecc * (c * c) + euv = (ecc - err) * (c * s) + erc * (c * c - s * s) + + self.strain_euu = self.strain_raw_err.copy() + self.strain_evv = self.strain_raw_ecc.copy() + self.strain_euv = self.strain_raw_erc.copy() + self.strain_euu.array[...] = euu + self.strain_evv.array[...] = evv + self.strain_euv.array[...] = euv + + if layout == "horizontal": + if plot_rotation: + fig, ax = plt.subplots(1, 4, figsize=figsize) + + ax[0].imshow( + self.strain_euu.array * 100, + vmin=strain_range_percent[0], + vmax=strain_range_percent[1], + cmap=cmap_strain, + ) + ax[1].imshow( + self.strain_evv.array * 100, + vmin=strain_range_percent[0], + vmax=strain_range_percent[1], + cmap=cmap_strain, + ) + ax[2].imshow( + self.strain_euv.array * 100, + vmin=strain_range_percent[0], + vmax=strain_range_percent[1], + cmap=cmap_strain, + ) + ax[3].imshow( + np.rad2deg(self.strain_rotation.array), + vmin=rotation_range_degrees[0], + vmax=rotation_range_degrees[1], + cmap=cmap_rotation, + ) + return fig, ax + + fig, ax = plt.subplots(1, 3, figsize=figsize) + ax[0].imshow( + self.strain_euu.array * 100, + vmin=strain_range_percent[0], + vmax=strain_range_percent[1], + cmap=cmap_strain, + ) + ax[1].imshow( + self.strain_evv.array * 100, + vmin=strain_range_percent[0], + vmax=strain_range_percent[1], + cmap=cmap_strain, + ) + ax[2].imshow( + self.strain_euv.array * 100, + vmin=strain_range_percent[0], + vmax=strain_range_percent[1], + cmap=cmap_strain, + ) + return fig, ax + + raise ValueError("layout must be 'horizontal'") + + +def _nice_length_units(target: float) -> float: + target = float(target) + if not np.isfinite(target) or target <= 0: + return 0.0 + exp = np.floor(np.log10(target)) + base = target / (10.0**exp) + if base < 1.5: + nice = 1.0 + elif base < 3.5: + nice = 2.0 + elif base < 7.5: + nice = 5.0 + else: + nice = 10.0 + return float(nice * (10.0**exp)) + + +def _apply_center_crop_limits(ax: Any, shape: tuple[int, int], cropping_factor: float) -> None: cf = float(cropping_factor) if cf >= 1.0: return @@ -163,8 +642,8 @@ def _apply_center_crop_limits(ax, shape: tuple[int, int], cropping_factor: float raise ValueError("cropping_factor must be in (0, 1].") H, W = int(shape[0]), int(shape[1]) - r0 = (H - 1) / 2.0 - c0 = (W - 1) / 2.0 + r0 = float(H // 2) + c0 = float(W // 2) half_h = 0.5 * cf * H half_w = 0.5 * cf * W @@ -177,3 +656,232 @@ def _apply_center_crop_limits(ax, shape: tuple[int, int], cropping_factor: float ax.set_ylim(r0 - half_h, r0 + half_h) +def _flatten_axes(ax: Any) -> list[Any]: + if isinstance(ax, np.ndarray): + return list(ax.ravel()) + if isinstance(ax, (list, tuple)): + out: list[Any] = [] + for a in ax: + out.extend(_flatten_axes(a)) + return out + return [ax] + + +def _raw_vec_to_display(vec_rc: NDArray, *, rotation_ccw_deg: float, transpose: bool) -> NDArray: + v = np.asarray(vec_rc, dtype=float).reshape(2) + dr, dc = float(v[0]), float(v[1]) + + if transpose: + dr, dc = dc, dr + + theta = float(np.deg2rad(rotation_ccw_deg)) + ct = float(np.cos(theta)) + st = float(np.sin(theta)) + + dr2 = ct * dr - st * dc + dc2 = st * dr + ct * dc + return np.array((dr2, dc2), dtype=float) + + +def _display_vec_to_raw(vec_rc: NDArray, *, rotation_ccw_deg: float, transpose: bool) -> NDArray: + v = np.asarray(vec_rc, dtype=float).reshape(2) + dr, dc = float(v[0]), float(v[1]) + + theta = float(np.deg2rad(rotation_ccw_deg)) + ct = float(np.cos(theta)) + st = float(np.sin(theta)) + + dr2 = ct * dr + st * dc + dc2 = -st * dr + ct * dc + + if transpose: + dr2, dc2 = dc2, dr2 + + return np.array((dr2, dc2), dtype=float) + + +def _plot_lattice_vectors(ax: Any, center_rc: tuple[float, float], u_rc: NDArray, v_rc: NDArray) -> None: + r0, c0 = float(center_rc[0]), float(center_rc[1]) + + def _draw(vec: NDArray, label: str, color: tuple[float, float, float]) -> None: + dr, dc = float(vec[0]), float(vec[1]) + ax.plot([c0, c0 + dc], [r0, r0 + dr], linewidth=2.75, color=color) + ax.plot([c0 + dc], [r0 + dr], marker="o", markersize=6.0, color=color) + ax.text(c0 + dc, r0 + dr, f" {label}", color=color, fontsize=18, va="center") + + _draw(np.asarray(u_rc, dtype=float).reshape(2), "u", (1.0, 0.0, 0.0)) + _draw(np.asarray(v_rc, dtype=float).reshape(2), "v", (0.0, 0.7, 1.0)) + + +def _overlay_lattice_vectors( + *, + ax: Any, + shape: tuple[int, int], + u_rc: NDArray, + v_rc: NDArray, + rot_ccw_deg: float, + q_transpose: bool, +) -> None: + axs = _flatten_axes(ax) + if not axs: + return + + H, W = int(shape[0]), int(shape[1]) + center_rc = (float(H // 2), float(W // 2)) + + _plot_lattice_vectors(axs[0], center_rc, u_rc, v_rc) + + if len(axs) >= 2: + u_disp = _raw_vec_to_display(u_rc, rotation_ccw_deg=float(rot_ccw_deg), transpose=bool(q_transpose)) + v_disp = _raw_vec_to_display(v_rc, rotation_ccw_deg=float(rot_ccw_deg), transpose=bool(q_transpose)) + _plot_lattice_vectors(axs[1], center_rc, u_disp, v_disp) + + +def _parabolic_vertex_delta(v_m1: float, v_0: float, v_p1: float) -> float: + denom = (v_m1 - 2.0 * v_0 + v_p1) + if denom == 0 or not np.isfinite(denom): + return 0.0 + delta = 0.5 * (v_m1 - v_p1) / denom + if not np.isfinite(delta): + return 0.0 + return float(np.clip(delta, -1.0, 1.0)) + + +def _refine_peak_subpixel( + im: NDArray, + *, + r_guess: float, + c_guess: float, + radius_px: float = 2.0, + log_fit: bool = False, +) -> tuple[float, float]: + im = np.asarray(im, dtype=float) + H, W = im.shape + + r0 = int(np.clip(int(np.round(r_guess)), 0, H - 1)) + c0 = int(np.clip(int(np.round(c_guess)), 0, W - 1)) + rad = int(max(0, int(np.ceil(float(radius_px))))) + + r1 = max(0, r0 - rad) + r2 = min(H, r0 + rad + 1) + c1 = max(0, c0 - rad) + c2 = min(W, c0 + rad + 1) + + win = im[r1:r2, c1:c2] + if win.size == 0: + return float(r_guess), float(c_guess) + + ir, ic = np.unravel_index(int(np.argmax(win)), win.shape) + r_peak = r1 + int(ir) + c_peak = c1 + int(ic) + + if 0 < r_peak < H - 1: + col = im[r_peak - 1 : r_peak + 2, c_peak] + if log_fit: + col = np.log(np.clip(col, 1e-12, None)) + dr = _parabolic_vertex_delta(float(col[0]), float(col[1]), float(col[2])) + else: + dr = 0.0 + + if 0 < c_peak < W - 1: + row = im[r_peak, c_peak - 1 : c_peak + 2] + if log_fit: + row = np.log(np.clip(row, 1e-12, None)) + dc = _parabolic_vertex_delta(float(row[0]), float(row[1]), float(row[2])) + else: + dc = 0.0 + + return float(r_peak) + dr, float(c_peak) + dc + + +def _refine_peak_subpixel_dft( + im: NDArray, + *, + r0: float, + c0: float, + upsample: int, + log_fit: bool = False, +) -> tuple[float, float]: + if int(upsample) <= 1: + return float(r0), float(c0) + + im = np.asarray(im, dtype=float) + F = np.fft.fft2(im) + + up = int(upsample) + du = int(np.ceil(1.5 * up)) + + patch = dft_upsample(F, up=up, shift=(float(r0), float(c0)), device="cpu") + patch = np.asarray(patch, dtype=float) + + i0, j0 = np.unravel_index(int(np.argmax(patch)), patch.shape) + i0 = int(i0) + j0 = int(j0) + + if 0 < i0 < patch.shape[0] - 1: + col = patch[i0 - 1 : i0 + 2, j0] + if log_fit: + col = np.log(np.clip(col, 1e-12, None)) + di = _parabolic_vertex_delta(float(col[0]), float(col[1]), float(col[2])) + else: + di = 0.0 + + if 0 < j0 < patch.shape[1] - 1: + row = patch[i0, j0 - 1 : j0 + 2] + if log_fit: + row = np.log(np.clip(row, 1e-12, None)) + dj = _parabolic_vertex_delta(float(row[0]), float(row[1]), float(row[2])) + else: + dj = 0.0 + + dr = (float(i0) - float(du) + float(di)) / float(up) + dc = (float(j0) - float(du) + float(dj)) / float(up) + + return float(r0) + dr, float(c0) + dc + + +def _refine_lattice_vectors( + im: NDArray, + *, + u_rc: NDArray, + v_rc: NDArray, + radius_px: float = 2.0, + log_fit: bool = False, + refine_dft: bool = True, + upsample: int = 16, +) -> tuple[NDArray, NDArray]: + im = np.asarray(im, dtype=float) + if im.ndim != 2: + raise ValueError("im must be 2D.") + + H, W = im.shape + r_center = float(H // 2) + c_center = float(W // 2) + + def _refine(vec: NDArray) -> NDArray: + vec = np.asarray(vec, dtype=float).reshape(2) + r_guess = r_center + float(vec[0]) + c_guess = c_center + float(vec[1]) + + r1, c1 = _refine_peak_subpixel( + im, + r_guess=float(r_guess), + c_guess=float(c_guess), + radius_px=float(radius_px), + log_fit=bool(log_fit), + ) + + if refine_dft and int(upsample) > 1: + r2, c2 = _refine_peak_subpixel_dft( + im, + r0=float(r1), + c0=float(c1), + upsample=int(upsample), + log_fit=bool(log_fit), + ) + else: + r2, c2 = float(r1), float(c1) + + return np.array((r2 - r_center, c2 - c_center), dtype=float) + + return _refine(u_rc), _refine(v_rc) From 7476e3d1978afd66edc3c956bac9ae591e5b7701 Mon Sep 17 00:00:00 2001 From: cophus Date: Sat, 3 Jan 2026 12:41:18 -0800 Subject: [PATCH 099/140] faster strain, adding h5plugin to read arina data --- pyproject.toml | 1 + src/quantem/diffraction/strain.py | 55 +- uv.lock | 2537 +++++++++++++++++++++++------ 3 files changed, 2123 insertions(+), 470 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 19882bf9..9621ee4d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -82,4 +82,5 @@ dev = [ "pre-commit>=4.2.0", "ruff>=0.11.5", "tomli>=2.2.1", + "hdf5plugin>=6.0.0", ] \ No newline at end of file diff --git a/src/quantem/diffraction/strain.py b/src/quantem/diffraction/strain.py index b5549ff7..bcfa981d 100644 --- a/src/quantem/diffraction/strain.py +++ b/src/quantem/diffraction/strain.py @@ -59,7 +59,7 @@ def from_data(cls, data: NDArray | Dataset4dstem, *, name: str = "strain_map") - def diffraction_mask( self, threshold = None, - edge_blend = 32.0, + edge_blend = 64.0, plot_mask = True, figsize = (8,4), ): @@ -103,6 +103,7 @@ def preprocess( mode: str = "linear", q_to_r_rotation_ccw_deg: float | None = None, q_transpose: bool | None = None, + skip = None, plot_transform: bool = True, cropping_factor: float = 0.25, **plot_kwargs: Any, @@ -178,18 +179,32 @@ def preprocess( self.metadata["q_to_r_rotation_ccw_deg"] = float(q_to_r_rotation_ccw_deg) self.metadata["q_transpose"] = bool(q_transpose) - if self.metadata["mode"] == "linear": - im = np.mean(np.abs(np.fft.fft2( - self.dataset.array * self.mask_diffraction[None,None,:,:] + \ - self.mask_diffraction_inv[None,None,:,:] - )), axis=(0, 1)) - elif self.metadata["mode"] == "log": - im = np.mean(np.abs(np.fft.fft2(np.log( - self.dataset.array * self.mask_diffraction[None,None,:,:] + \ - self.mask_diffraction_inv[None,None,:,:] - ))), axis=(0, 1)) + if skip is None: + if self.metadata["mode"] == "linear": + im = np.mean(np.abs(np.fft.fft2( + self.dataset.array * self.mask_diffraction[None,None,:,:] + \ + self.mask_diffraction_inv[None,None,:,:] + )), axis=(0, 1)) + elif self.metadata["mode"] == "log": + im = np.mean(np.abs(np.fft.fft2(np.log1p( + self.dataset.array * self.mask_diffraction[None,None,:,:] + \ + self.mask_diffraction_inv[None,None,:,:] + ))), axis=(0, 1)) + else: + raise ValueError("mode must be 'linear' or 'log'") else: - raise ValueError("mode must be 'linear' or 'log'") + if self.metadata["mode"] == "linear": + im = np.mean(np.abs(np.fft.fft2( + self.dataset.array[::skip,::skip] * self.mask_diffraction[None,None,:,:] + \ + self.mask_diffraction_inv[None,None,:,:] + )), axis=(0, 1)) + elif self.metadata["mode"] == "log": + im = np.mean(np.abs(np.fft.fft2(np.log1p( + self.dataset.array[::skip,::skip] * self.mask_diffraction[None,None,:,:] + \ + self.mask_diffraction_inv[None,None,:,:] + ))), axis=(0, 1)) + else: + raise ValueError("mode must be 'linear' or 'log'") im = np.fft.fftshift(im) @@ -239,8 +254,19 @@ def plot_transform( target_units = float(scalebar_fraction) * view_w_px * sampling sb_len = _nice_length_units(target_units) + # intensity scaling: compute from transform, apply same scaling to both panels + kr = (np.arange(self.transform.shape[0], dtype=float) - self.transform.shape[0] // 2)[:, None] + kc = (np.arange(self.transform.shape[1], dtype=float) - self.transform.shape[1] // 2)[None, :] + qmag = np.sqrt(kr * kr + kc * kc) + im0 = self.transform.array + tmp = im0 * qmag + i0 = np.unravel_index(int(np.nanargmax(tmp)), tmp.shape) + vmin = 0.0 + vmax = im0[i0] + defaults = dict( - vmax=1.0, + vmin=vmin, + vmax=vmax, title=("Original Transform", "Rotated Transform"), scalebar=ScalebarConfig( sampling=sampling, @@ -371,8 +397,7 @@ def fit_lattice_vectors( if mode == "linear": im = np.fft.fftshift(np.abs(np.fft.fft2(dp))) elif mode == "log": - int_range = np.max(dp) - np.min(dp) - im = np.fft.fftshift(np.abs(np.fft.fft2(np.log(dp + int_range*0.01)))) + im = np.fft.fftshift(np.abs(np.fft.fft2(np.log1p(dp)))) else: raise ValueError("metadata['mode'] must be 'linear' or 'log'") diff --git a/uv.lock b/uv.lock index 0e8424aa..a414c36d 100644 --- a/uv.lock +++ b/uv.lock @@ -1,5 +1,5 @@ version = 1 -revision = 3 +revision = 1 requires-python = ">=3.11" resolution-markers = [ "python_full_version >= '3.14'", @@ -17,9 +17,15 @@ members = [ name = "absl-py" version = "2.4.0" source = { registry = "https://pypi.org/simple" } +<<<<<<< HEAD sdist = { url = "https://files.pythonhosted.org/packages/64/c7/8de93764ad66968d19329a7e0c147a2bb3c7054c554d4a119111b8f9440f/absl_py-2.4.0.tar.gz", hash = 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"hdf5plugin>=6.0.0", + "hdf5plugin>=6.0.0", ] \ No newline at end of file From 2c74d7c82d9442dda812d22145bb2bb3e9d104c8 Mon Sep 17 00:00:00 2001 From: cophus Date: Sun, 18 Jan 2026 16:52:56 -0800 Subject: [PATCH 101/140] temp removing function for merge --- src/quantem/core/utils/imaging_utils.py | 63 ------------------------- 1 file changed, 63 deletions(-) diff --git a/src/quantem/core/utils/imaging_utils.py b/src/quantem/core/utils/imaging_utils.py index b8001f84..5c8dd182 100644 --- a/src/quantem/core/utils/imaging_utils.py +++ b/src/quantem/core/utils/imaging_utils.py @@ -548,66 +548,3 @@ def fourier_cropping( return result - -def rotate_image( - im, - rotation_deg: float, - origin: tuple[float, float] | None = None, - clockwise: bool = True, - interpolation: str = "bilinear", - mode: str = "constant", - cval: float = 0.0, -): - """Rotate an array about a pixel origin using bilinear/bicubic interpolation.""" - im = np.asarray(im) - if im.ndim < 2: - raise ValueError("im must have at least 2 dimensions") - - H, W = im.shape[-2], im.shape[-1] - if origin is None: - r0 = float(H // 2) - c0 = float(W // 2) - else: - r0 = float(origin[0]) - c0 = float(origin[1]) - - interp = str(interpolation).lower() - if interp in {"bilinear", "linear"}: - order = 1 - elif interp in {"bicubic", "cubic"}: - order = 3 - else: - raise ValueError("interpolation must be 'bilinear' or 'bicubic'") - - theta = float(np.deg2rad(rotation_deg)) - if not clockwise: - theta = -theta - - ct = float(np.cos(theta)) - st = float(np.sin(theta)) - - r_out, c_out = np.meshgrid( - np.arange(H, dtype=np.float64), - np.arange(W, dtype=np.float64), - indexing="ij", - ) - - c_rel = c_out - c0 - r_rel = r_out - r0 - - c_in = ct * c_rel + st * r_rel + c0 - r_in = -st * c_rel + ct * r_rel + r0 - - coords = np.vstack((r_in.ravel(), c_in.ravel())) - - if im.ndim == 2: - out = map_coordinates(im, coords, order=order, mode=mode, cval=cval) - return out.reshape(H, W) - - prefix = im.shape[:-2] - n = int(np.prod(prefix)) if prefix else 1 - im_flat = im.reshape(n, H, W) - out_flat = np.empty((n, H * W), dtype=np.result_type(im_flat.dtype, np.float64)) - for i in range(n): - out_flat[i] = map_coordinates(im_flat[i], coords, order=order, mode=mode, cval=cval) - return out_flat.reshape(*prefix, H, W) From 9621074fa017150f277d75ecdd535f87dbc0e12c Mon Sep 17 00:00:00 2001 From: cophus Date: Sun, 18 Jan 2026 16:53:47 -0800 Subject: [PATCH 102/140] adding rotate_image back --- src/quantem/core/utils/imaging_utils.py | 566 ++++++++++++++++++++++++ 1 file changed, 566 insertions(+) diff --git a/src/quantem/core/utils/imaging_utils.py b/src/quantem/core/utils/imaging_utils.py index 5c8dd182..77997933 100644 --- a/src/quantem/core/utils/imaging_utils.py +++ b/src/quantem/core/utils/imaging_utils.py @@ -548,3 +548,569 @@ def fourier_cropping( return result + +def compute_fsc_from_halfsets( + halfset_recons: list[torch.Tensor], + sampling: tuple[float, float], + epsilon: float = 1e-12, +): + """ + Compute radially averaged Fourier Shell Correlation (FSC) + from two half-set reconstructions. + + Parameters + ---------- + halfset_recons : list[torch.Tensor] + Two statistically-independent reconstructions, using half the dataset. + sampling: tuple[float,float] + Reconstruction sampling in Angstroms. + epsilon: float, optional + Small number to avoid dividing by zero + + Returns + ------- + q_bins: NDarray + Spatial frequency bins + fsc : NDarray + Fourier shell correlation as function of spatial frequency + """ + r1, r2 = halfset_recons + + F1 = torch.fft.fft2(r1) + F2 = torch.fft.fft2(r2) + + cross = (F1 * F2.conj()).real + p1 = F1.abs().square() + p2 = F2.abs().square() + + device = F1.device + nx, ny = F1.shape + sx, sy = sampling + + kx = torch.fft.fftfreq(nx, d=sx, device=device) + ky = torch.fft.fftfreq(ny, d=sy, device=device) + k = torch.sqrt(kx[:, None] ** 2 + ky[None, :] ** 2).reshape(-1) + + bin_size = kx[1] - kx[0] + max_k = k.max() + num_bins = int(torch.floor(max_k / bin_size).item()) + 2 + + inds = k / bin_size + inds_f = torch.floor(inds).long() + d_ind = inds - inds_f + + w0 = 1.0 - d_ind + w1 = d_ind + + # Flatten arrays + cross = cross.reshape(-1) + p1 = p1.reshape(-1) + p2 = p2.reshape(-1) + + # Accumulate + cross_b = torch.bincount(inds_f, weights=cross * w0, minlength=num_bins) + torch.bincount( + inds_f + 1, weights=cross * w1, minlength=num_bins + ) + + p1_b = torch.bincount(inds_f, weights=p1 * w0, minlength=num_bins) + torch.bincount( + inds_f + 1, weights=p1 * w1, minlength=num_bins + ) + + p2_b = torch.bincount(inds_f, weights=p2 * w0, minlength=num_bins) + torch.bincount( + inds_f + 1, weights=p2 * w1, minlength=num_bins + ) + + denom = torch.sqrt(p1_b * p2_b).clamp_min(epsilon) + fsc = cross_b / denom + + k_bins = torch.arange(num_bins, device=device, dtype=torch.float32) * bin_size + valid = k_bins <= kx.abs().max() + + return k_bins[valid].cpu().numpy(), fsc[valid].cpu().numpy() + + +def compute_spectral_snr_from_halfsets( + halfset_recons: list[torch.Tensor], + sampling: tuple[float, float], + total_dose: float, + epsilon: float = 1e-12, +): + """ + Compute spectral SNR from two half-set reconstructions using symmetric/antisymmetric decomposition. + + The method decomposes the Fourier transforms into: + - Symmetric: (F₁ + F₂)/2 → signal + correlated noise + - Antisymmetric: (F₁ - F₂)/2 → uncorrelated noise only + + SSNR(q) = sqrt(signal_power / noise_power) + + where: + - signal_power = (|symmetric|² - |antisymmetric|²)₊ + - noise_power = |antisymmetric|² + + Parameters + ---------- + halfset_recons : list[torch.Tensor] + Two statistically-independent reconstructions, using half the dataset. + sampling: tuple[float,float] + Reconstruction sampling in Angstroms. + total_dose: float + Total _normalized_ electron dose, e.g. in DirectPtychography this is ~self.num_bf + epsilon: float, optional + Small number to avoid dividing by zero + + Returns + ------- + q_bins: NDarray + Spatial frequency bins + ssnr : NDarray + Radially averaged spectral SNR as function of spatial frequency + """ + # Compute Fourier transforms + halfset_1, halfset_2 = halfset_recons + F1 = torch.fft.fft2(halfset_1) + F2 = torch.fft.fft2(halfset_2) + + # Symmetric and antisymmetric decomposition + symmetric = (F1 + F2) / 2 + antisymmetric = (F1 - F2) / 2 + + # Power spectra + noise_power = antisymmetric.abs() + total_power = symmetric.abs() + signal_power = (total_power - noise_power).clamp_min(0) + + device = F1.device + nx, ny = F1.shape + sx, sy = sampling + + kx = torch.fft.fftfreq(nx, d=sx, device=device) + ky = torch.fft.fftfreq(ny, d=sy, device=device) + k = torch.sqrt(kx[:, None] ** 2 + ky[None, :] ** 2).reshape(-1) + + bin_size = kx[1] - kx[0] + max_k = k.max() + num_bins = int(torch.floor(max_k / bin_size).item()) + 2 + + inds = k / bin_size + inds_f = torch.floor(inds).long() + d_ind = inds - inds_f + + w0 = 1.0 - d_ind + w1 = d_ind + + # Flatten arrays + signal = signal_power.reshape(-1) + noise = noise_power.reshape(-1) + + # Accumulate + signal_b = torch.bincount(inds_f, weights=signal * w0, minlength=num_bins) + torch.bincount( + inds_f + 1, weights=signal * w1, minlength=num_bins + ) + + noise_b = torch.bincount(inds_f, weights=noise * w0, minlength=num_bins) + torch.bincount( + inds_f + 1, weights=noise * w1, minlength=num_bins + ) + + ssnr = torch.sqrt(signal_b / noise_b.clamp_min(epsilon)) / (math.sqrt(total_dose) / 2) + + k_bins = torch.arange(num_bins, device=device, dtype=torch.float32) * bin_size + valid = k_bins <= kx.abs().max() + + return k_bins[valid].cpu().numpy(), ssnr[valid].cpu().numpy() + + +def radially_average_fourier_array( + corner_centered_array: torch.Tensor, + sampling: tuple[float, float], +): + """ + Radially average a corner-centered Fourier array. + + Parameters + ---------- + corner_centered_array : list[torch.Tensor] + Fourier array to average radially. + sampling: tuple[float,float] + Reconstruction sampling in Angstroms. + + Returns + ------- + q_bins: NDarray + Spatial frequency bins + array_1d : NDarray + Radially averaged Fourier array as function of spatial frequency + """ + device = corner_centered_array.device + nx, ny = corner_centered_array.shape + sx, sy = sampling + + kx = torch.fft.fftfreq(nx, d=sx, device=device) + ky = torch.fft.fftfreq(ny, d=sy, device=device) + k = torch.sqrt(kx[:, None] ** 2 + ky[None, :] ** 2).reshape(-1) + + bin_size = kx[1] - kx[0] + max_k = k.max() + num_bins = int(torch.floor(max_k / bin_size).item()) + 2 + + inds = k / bin_size + inds_f = torch.floor(inds).long() + d_ind = inds - inds_f + + w0 = 1.0 - d_ind + w1 = d_ind + + # Flatten arrays + array = corner_centered_array.reshape(-1) + + # Accumulate + array_b = torch.bincount(inds_f, weights=array * w0, minlength=num_bins) + torch.bincount( + inds_f + 1, weights=array * w1, minlength=num_bins + ) + + counts_b = ( + torch.bincount(inds_f, weights=w0, minlength=num_bins) + + torch.bincount(inds_f + 1, weights=w1, minlength=num_bins) + ).clamp_min(1) + + array_b = array_b / counts_b + + k_bins = torch.arange(num_bins, device=device, dtype=torch.float32) * bin_size + valid = k_bins <= kx.abs().max() + + return k_bins[valid].cpu().numpy(), array_b[valid].cpu().numpy() + + +def _wrap_to_pi(x): + return (x + math.pi) % (2 * math.pi) - math.pi + + +def _find_wrap(a, b): + d = a - b + return torch.where(d > math.pi, -1, torch.where(d < -math.pi, 1, 0)) + + +def _pixel_reliability(phi, mask=None): + """ + phi: (H, W) wrapped phase (CPU tensor) + mask: optional boolean mask + """ + c = phi + left = torch.roll(c, 1, 1) + right = torch.roll(c, -1, 1) + up = torch.roll(c, 1, 0) + down = torch.roll(c, -1, 0) + + ul = torch.roll(left, 1, 0) + dr = torch.roll(right, -1, 0) + ur = torch.roll(right, 1, 0) + dl = torch.roll(left, -1, 0) + + Hterm = _wrap_to_pi(left - c) - _wrap_to_pi(c - right) + Vterm = _wrap_to_pi(up - c) - _wrap_to_pi(c - down) + D1term = _wrap_to_pi(ul - c) - _wrap_to_pi(c - dr) + D2term = _wrap_to_pi(ur - c) - _wrap_to_pi(c - dl) + + R = Hterm**2 + Vterm**2 + D1term**2 + D2term**2 + + if mask is not None: + R = torch.where(mask, R, torch.full_like(R, float("inf"))) + + return R + + +def _build_edges(phi, reliability, mask=None, wrap_around=True): + """ + Returns edges as CPU tensors: + i1, i2, inc sorted by reliability + """ + H, W = phi.shape + N = H * W + + idx = torch.arange(N).reshape(H, W) + edges = [] + + phi_f = phi.flatten() + rel_f = reliability.flatten() + mask_f = mask.flatten() if mask is not None else None + + def add_edges(i1, i2): + if mask_f is not None: + valid = mask_f[i1] & mask_f[i2] + i1, i2 = i1[valid], i2[valid] + + inc = _find_wrap(phi_f[i1], phi_f[i2]) + rel = rel_f[i1] + rel_f[i2] + + edges.append( # ty:ignore[possibly-missing-attribute] + torch.stack([i1, i2, rel, inc], dim=1) + ) + + if wrap_around: + add_edges(idx.flatten(), torch.roll(idx, -1, 1).flatten()) + add_edges(idx.flatten(), torch.roll(idx, -1, 0).flatten()) + else: + add_edges(idx[:, :-1].flatten(), idx[:, 1:].flatten()) + add_edges(idx[:-1, :].flatten(), idx[1:, :].flatten()) + + edges = torch.cat(edges, dim=0) + edges = edges[edges[:, 2].argsort()] + + # return integer tensors only (CPU) + return ( + edges[:, 0].long(), + edges[:, 1].long(), + edges[:, 3].long(), + ) + + +class UnionFindPhase: + def __init__(self, n): + self.parent = torch.arange(n) + self.rank = torch.zeros(n, dtype=torch.int32) + self.offset = torch.zeros(n) + + def find_root_and_offset(self, x): + root = x + total = 0.0 + while self.parent[root] != root: + total += self.offset[root] + root = self.parent[root] + return root, total + + def union(self, x, y, inc_xy): + rx, ox = self.find_root_and_offset(x) + ry, oy = self.find_root_and_offset(y) + + if rx == ry: + return + + # phase(y) + oy + inc = phase(x) + ox + delta = ox - oy - inc_xy + + if self.rank[rx] < self.rank[ry]: + self.parent[rx] = ry + self.offset[rx] = -delta + else: + self.parent[ry] = rx + self.offset[ry] = delta + if self.rank[rx] == self.rank[ry]: + self.rank[rx] += 1 + + +def _final_offsets(uf): + """ + Single-pass offset computation (no path compression). + """ + N = uf.parent.numel() + incs = torch.zeros(N) + + for i in range(N): + root = i + total = 0.0 + while uf.parent[root] != root: + total += uf.offset[root] + root = uf.parent[root] + incs[i] = total + + return incs + + +def _unwrap_phase_2d_torch_reliability_sorting( + phi, + mask=None, + wrap_around=True, +): + """ + Herráez 2D phase unwrapping. + Runs on CPU by design. + """ + with torch.no_grad(): + orig_device = phi.device + phi = phi.detach().cpu() + if mask is not None: + mask = mask.detach().cpu().to(torch.bool) + + H, W = phi.shape + N = H * W + + reliability = _pixel_reliability(phi, mask) + + i1, i2, inc = _build_edges( + phi, + reliability, + mask, + wrap_around=wrap_around, + ) + + uf = UnionFindPhase(N) + + for k in range(i1.numel()): + uf.union(i1[k].item(), i2[k].item(), inc[k].item()) + + incs = _final_offsets(uf) + + out = (phi.flatten() + 2 * math.pi * incs).reshape(H, W) + out -= out.mean() + return out.to(orig_device) + + +def _unwrap_phase_2d_torch_poisson( + phi_wrapped, + mask=None, + wrap_around=True, + regularization_lambda=None, +): + """ + Least-squares / Poisson phase unwrapping with optional mask. + + Parameters + ---------- + phi_wrapped : (H, W) tensor + Wrapped phase in (-pi, pi], any device + mask : (H, W) bool tensor, optional + True = valid pixel + + Returns + ------- + phi_unwrapped : (H, W) tensor + Unwrapped phase (same device as input) + """ + device = phi_wrapped.device + dtype = phi_wrapped.dtype + H, W = phi_wrapped.shape + + if not wrap_around: + raise NotImplementedError() + + if mask is not None: + mask = mask.to(device=device, dtype=torch.bool) + + dx = torch.roll(phi_wrapped, -1, dims=1) - phi_wrapped + dy = torch.roll(phi_wrapped, -1, dims=0) - phi_wrapped + + dx = (dx + math.pi) % (2 * math.pi) - math.pi + dy = (dy + math.pi) % (2 * math.pi) - math.pi + + if mask is not None: + mask_x = mask & torch.roll(mask, -1, dims=1) + mask_y = mask & torch.roll(mask, -1, dims=0) + + dx = torch.where(mask_x, dx, torch.zeros_like(dx)) + dy = torch.where(mask_y, dy, torch.zeros_like(dy)) + + div = dx - torch.roll(dx, 1, dims=1) + dy - torch.roll(dy, 1, dims=0) + + if mask is not None: + div = torch.where(mask, div, torch.zeros_like(div)) + + div_hat = torch.fft.fftn(div) + + ky = torch.fft.fftfreq(H, device=device, dtype=dtype) * 2 * math.pi + kx = torch.fft.fftfreq(W, device=device, dtype=dtype) * 2 * math.pi + ky, kx = torch.meshgrid(ky, kx, indexing="ij") + + if regularization_lambda is not None: + denom = kx**2 + ky**2 + regularization_lambda + else: + denom = kx**2 + ky**2 + denom[0, 0] = 1.0 # avoid divide by zero + + phi_hat = -div_hat / denom + phi_hat[0, 0] = 0.0 # fix piston + + phi = torch.fft.ifftn(phi_hat).real + + if mask is not None: + phi = torch.where(mask, phi, torch.zeros_like(phi)) + + return phi + + +def unwrap_phase_2d_torch( + phi_wrapped, + method="reliability-sorting", + mask=None, + wrap_around=True, + regularization_lambda=None, +): + if method == "reliability-sorting": + return _unwrap_phase_2d_torch_reliability_sorting( + phi_wrapped, mask, wrap_around=wrap_around + ) + elif method == "poisson": + return _unwrap_phase_2d_torch_poisson( + phi_wrapped, + mask, + wrap_around=wrap_around, + regularization_lambda=regularization_lambda, + ) + else: + raise ValueError( + f'`method` must be one of {{"reliability-sorting", "poisson"}}, got {method!r}' + ) + + + +def rotate_image( + im, + rotation_deg: float, + origin: tuple[float, float] | None = None, + clockwise: bool = True, + interpolation: str = "bilinear", + mode: str = "constant", + cval: float = 0.0, +): + """Rotate an array about a pixel origin using bilinear/bicubic interpolation.""" + im = np.asarray(im) + if im.ndim < 2: + raise ValueError("im must have at least 2 dimensions") + + H, W = im.shape[-2], im.shape[-1] + if origin is None: + r0 = float(H // 2) + c0 = float(W // 2) + else: + r0 = float(origin[0]) + c0 = float(origin[1]) + + interp = str(interpolation).lower() + if interp in {"bilinear", "linear"}: + order = 1 + elif interp in {"bicubic", "cubic"}: + order = 3 + else: + raise ValueError("interpolation must be 'bilinear' or 'bicubic'") + + theta = float(np.deg2rad(rotation_deg)) + if not clockwise: + theta = -theta + + ct = float(np.cos(theta)) + st = float(np.sin(theta)) + + r_out, c_out = np.meshgrid( + np.arange(H, dtype=np.float64), + np.arange(W, dtype=np.float64), + indexing="ij", + ) + + c_rel = c_out - c0 + r_rel = r_out - r0 + + c_in = ct * c_rel + st * r_rel + c0 + r_in = -st * c_rel + ct * r_rel + r0 + + coords = np.vstack((r_in.ravel(), c_in.ravel())) + + if im.ndim == 2: + out = map_coordinates(im, coords, order=order, mode=mode, cval=cval) + return out.reshape(H, W) + + prefix = im.shape[:-2] + n = int(np.prod(prefix)) if prefix else 1 + im_flat = im.reshape(n, H, W) + out_flat = np.empty((n, H * W), dtype=np.result_type(im_flat.dtype, np.float64)) + for i in range(n): + out_flat[i] = map_coordinates(im_flat[i], coords, order=order, mode=mode, cval=cval) + return out_flat.reshape(*prefix, H, W) From 7143a941d8847ed401e2370d648f42f3755cda77 Mon Sep 17 00:00:00 2001 From: cophus Date: Sun, 18 Jan 2026 20:23:34 -0800 Subject: [PATCH 103/140] strain mapping updates --- src/quantem/diffraction/__init__.py | 2 +- src/quantem/diffraction/strain.py | 953 ++++++++++++++++++---------- 2 files changed, 608 insertions(+), 347 deletions(-) diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index 6d0e4202..77bc5f82 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1,2 +1,2 @@ from quantem.diffraction.polar import RDF as RDF -from quantem.diffraction.strain import StrainMap as StrainMap +from quantem.diffraction.strain import StrainMapAutocorrelation as StrainMapAutocorrelation diff --git a/src/quantem/diffraction/strain.py b/src/quantem/diffraction/strain.py index bcfa981d..fa92c847 100644 --- a/src/quantem/diffraction/strain.py +++ b/src/quantem/diffraction/strain.py @@ -18,7 +18,7 @@ from quantem.core.visualization import ScalebarConfig, show_2d -class StrainMap(AutoSerialize): +class StrainMapAutocorrelation(AutoSerialize): _token = object() def __init__( @@ -28,7 +28,9 @@ def __init__( _token: object | None = None, ): if _token is not self._token: - raise RuntimeError("Use StrainMap.from_data() to instantiate this class.") + raise RuntimeError( + "Use StrainMapAutocorrelation.from_dataset() or StrainMapAutocorrelation.from_array() to instantiate this class." + ) super().__init__() self.dataset = dataset self.input_data = input_data @@ -36,106 +38,129 @@ def __init__( self.metadata: dict[str, Any] = {} self.transform: Dataset2d | None = None self.transform_rotated: Dataset2d | None = None + self.u: NDArray | None = None self.v: NDArray | None = None + + self.u_fit: Dataset3d | None = None + self.v_fit: Dataset3d | None = None + self.u_peak_fit: Dataset3d | None = None + self.v_peak_fit: Dataset3d | None = None + self.mask_diffraction = np.ones(self.dataset.array.shape[2:]) self.mask_diffraction_inv = np.zeros(self.dataset.array.shape[2:]) @classmethod - def from_data(cls, data: NDArray | Dataset4dstem, *, name: str = "strain_map") -> "StrainMap": - if isinstance(data, Dataset4dstem): - return cls(dataset=data, input_data=data, _token=cls._token) + def from_dataset(cls, dataset: Dataset4dstem, *, name: str | None = None) -> "StrainMapAutocorrelation": + if not isinstance(dataset, Dataset4dstem): + raise TypeError("StrainMapAutocorrelation.from_dataset expects a Dataset4dstem instance.") + if name is not None: + dataset.name = name + return cls(dataset=dataset, input_data=dataset, _token=cls._token) - arr = ensure_valid_array(data) + @classmethod + def from_array(cls, array: NDArray, *, name: str = "strain_map_autocorrelation") -> "StrainMapAutocorrelation": + arr = ensure_valid_array(array) if arr.ndim != 4: raise ValueError( - "StrainMap.from_data expects a 4D array with shape (scan_r, scan_c, dp_r, dp_c)." + "StrainMapAutocorrelation.from_array expects a 4D array with shape (scan_r, scan_c, dp_r, dp_c)." ) - ds4 = Dataset4dstem.from_array(arr, name=name) - return cls(dataset=ds4, input_data=data, _token=cls._token) - + return cls(dataset=ds4, input_data=array, _token=cls._token) def diffraction_mask( self, - threshold = None, - edge_blend = 64.0, - plot_mask = True, - figsize = (8,4), + threshold=None, + edge_blend=64.0, + plot_mask=True, + figsize=(8, 4), ): - dp_mean = np.mean(self.dataset.array,axis=(0,1)) + dp_mean = np.mean(self.dataset.array, axis=(0, 1)) mask_init = dp_mean < threshold - mask_init[:,0] = True - mask_init[0,:] = True - mask_init[:,-1] = True - mask_init[-1,:] = True + mask_init[:, 0] = True + mask_init[0, :] = True + mask_init[:, -1] = True + mask_init[-1, :] = True self.mask_diffraction = np.sin( np.clip( distance_transform_edt(np.logical_not(mask_init)) / edge_blend, 0.0, 1.0, - )*np.pi/2, - )**2 - # int_edge = np.sum(dp_mean*self.mask_diffraction) / np.sum(self.mask_diffraction) - int_edge = np.min(dp_mean[self.mask_diffraction>0.99]) + ) + * np.pi + / 2, + ) ** 2 + int_edge = np.min(dp_mean[self.mask_diffraction > 0.99]) self.mask_diffraction_inv = (1 - self.mask_diffraction) * int_edge if plot_mask: - fig,ax = plt.subplots(1,2,figsize=figsize) + fig, ax = plt.subplots(1, 2, figsize=figsize) ax[0].imshow( - np.log(np.maximum(dp_mean,np.min(dp_mean[dp_mean>0]))), - cmap = 'gray', + np.log(np.maximum(dp_mean, np.min(dp_mean[dp_mean > 0]))), + cmap="gray", ) ax[1].imshow( np.log( - dp_mean*self.mask_diffraction + \ - self.mask_diffraction_inv, + dp_mean * self.mask_diffraction + self.mask_diffraction_inv, ), - cmap = 'gray', + cmap="gray", ) - - return self + return self def preprocess( self, mode: str = "linear", q_to_r_rotation_ccw_deg: float | None = None, q_transpose: bool | None = None, - skip = None, + skip=None, plot_transform: bool = True, cropping_factor: float = 0.25, + gamma: float = 0.5, **plot_kwargs: Any, - ) -> "StrainMap": + ) -> "StrainMapAutocorrelation": + mode_in = mode.strip().lower() + if mode_in in {"linear", "patterson", "paterson", "acf", "autocorrelation"}: + mode_norm = "linear" + elif mode_in in {"log", "cepstrum", "cepstral"}: + mode_norm = "log" + elif mode_in in {"gamma", "power", "sqrt"}: + mode_norm = "gamma" + else: + raise ValueError( + "mode must be 'linear', 'log', or 'gamma' (aliases: 'patterson'->'linear', 'cepstrum'/'cepstral'->'log')." + ) - self.metadata["mode"] = mode + self.metadata["mode"] = mode_norm + if mode_norm == "gamma": + self.metadata["gamma"] = gamma - qrow_unit = str(self.dataset.units[2]) - qcol_unit = str(self.dataset.units[3]) + qrow_unit = self.dataset.units[2] + qcol_unit = self.dataset.units[3] if qrow_unit in {"A", "Å"}: - qrow_sampling_ang = float(self.dataset.sampling[2]) + qrow_sampling_ang = self.dataset.sampling[2] elif qrow_unit == "mrad": - wavelength = float(electron_wavelength_angstrom(float(self.dataset.metadata["energy"]))) - qrow_sampling_ang = float(self.dataset.sampling[2]) / 1000.0 / wavelength + wavelength = electron_wavelength_angstrom(self.dataset.metadata["energy"]) + qrow_sampling_ang = self.dataset.sampling[2] / 1000.0 / wavelength else: qrow_sampling_ang = 1.0 qrow_unit = "pixels" if qcol_unit in {"A", "Å"}: - qcol_sampling_ang = float(self.dataset.sampling[3]) + qcol_sampling_ang = self.dataset.sampling[3] elif qcol_unit == "mrad": - wavelength = float(electron_wavelength_angstrom(float(self.dataset.metadata["energy"]))) - qcol_sampling_ang = float(self.dataset.sampling[3]) / 1000.0 / wavelength + wavelength = electron_wavelength_angstrom(self.dataset.metadata["energy"]) + qcol_sampling_ang = self.dataset.sampling[3] / 1000.0 / wavelength else: qcol_sampling_ang = 1.0 qcol_unit = "pixels" self.metadata["sampling_real"] = np.array( ( - 1.0 / (qrow_sampling_ang * float(self.dataset.shape[2])), - 1.0 / (qcol_sampling_ang * float(self.dataset.shape[3])), + 1.0 / (qrow_sampling_ang * self.dataset.shape[2]), + 1.0 / (qcol_sampling_ang * self.dataset.shape[3]), ), dtype=float, ) @@ -145,67 +170,53 @@ def preprocess( else: self.metadata["real_units"] = r"$\mathrm{\AA}$" - if q_to_r_rotation_ccw_deg is None or q_transpose is None: - parent_rot = self.dataset.metadata.get("q_to_r_rotation_ccw_deg", None) - parent_tr = self.dataset.metadata.get("q_transpose", None) - if q_to_r_rotation_ccw_deg is None and parent_rot is not None: - q_to_r_rotation_ccw_deg = float(parent_rot) - if q_transpose is None and parent_tr is not None: - q_transpose = bool(parent_tr) - if (parent_rot is not None or parent_tr is not None) and ( - q_to_r_rotation_ccw_deg is not None or q_transpose is not None - ): - import warnings - - warnings.warn( - f"StrainMap.preprocess: using parent Dataset4dstem metadata " - f"(q_to_r_rotation_ccw_deg={float(q_to_r_rotation_ccw_deg or 0.0)}, " - f"q_transpose={bool(q_transpose or False)}).", - UserWarning, - ) + parent_rot = self.dataset.metadata.get("q_to_r_rotation_ccw_deg", None) + parent_tr = self.dataset.metadata.get("q_transpose", None) - if q_to_r_rotation_ccw_deg is None or q_transpose is None: + used_parent = False + if q_to_r_rotation_ccw_deg is None and parent_rot is not None: + q_to_r_rotation_ccw_deg = parent_rot + used_parent = True + if q_transpose is None and parent_tr is not None: + q_transpose = parent_tr + used_parent = True + + if used_parent: import warnings - q_to_r_rotation_ccw_deg = ( - 0.0 if q_to_r_rotation_ccw_deg is None else float(q_to_r_rotation_ccw_deg) + warnings.warn( + "StrainMapAutocorrelation.preprocess: using parent Dataset4dstem metadata " + f"(q_to_r_rotation_ccw_deg={q_to_r_rotation_ccw_deg or 0.0}, " + f"q_transpose={q_transpose or False}).", + UserWarning, ) - q_transpose = False if q_transpose is None else bool(q_transpose) + + if q_to_r_rotation_ccw_deg is None or q_transpose is None: + import warnings + + q_to_r_rotation_ccw_deg = 0.0 if q_to_r_rotation_ccw_deg is None else q_to_r_rotation_ccw_deg + q_transpose = False if q_transpose is None else q_transpose warnings.warn( - "StrainMap.preprocess: setting q_to_r_rotation_ccw_deg=0.0 and q_transpose=False.", + "StrainMapPatterson.preprocess: setting q_to_r_rotation_ccw_deg=0.0 and q_transpose=False.", UserWarning, ) - self.metadata["q_to_r_rotation_ccw_deg"] = float(q_to_r_rotation_ccw_deg) - self.metadata["q_transpose"] = bool(q_transpose) - - if skip is None: - if self.metadata["mode"] == "linear": - im = np.mean(np.abs(np.fft.fft2( - self.dataset.array * self.mask_diffraction[None,None,:,:] + \ - self.mask_diffraction_inv[None,None,:,:] - )), axis=(0, 1)) - elif self.metadata["mode"] == "log": - im = np.mean(np.abs(np.fft.fft2(np.log1p( - self.dataset.array * self.mask_diffraction[None,None,:,:] + \ - self.mask_diffraction_inv[None,None,:,:] - ))), axis=(0, 1)) - else: - raise ValueError("mode must be 'linear' or 'log'") + self.metadata["q_to_r_rotation_ccw_deg"] = q_to_r_rotation_ccw_deg + self.metadata["q_transpose"] = q_transpose + + arr = self.dataset.array if skip is None else self.dataset.array[::skip, ::skip] + dp = arr * self.mask_diffraction[None, None, :, :] + self.mask_diffraction_inv[None, None, :, :] + + if mode_norm == "linear": + dp_proc = dp + elif mode_norm == "log": + dp_proc = np.log1p(dp) + elif mode_norm == "gamma": + dp_proc = np.power(np.clip(dp, 0.0, None), self.metadata["gamma"]) else: - if self.metadata["mode"] == "linear": - im = np.mean(np.abs(np.fft.fft2( - self.dataset.array[::skip,::skip] * self.mask_diffraction[None,None,:,:] + \ - self.mask_diffraction_inv[None,None,:,:] - )), axis=(0, 1)) - elif self.metadata["mode"] == "log": - im = np.mean(np.abs(np.fft.fft2(np.log1p( - self.dataset.array[::skip,::skip] * self.mask_diffraction[None,None,:,:] + \ - self.mask_diffraction_inv[None,None,:,:] - ))), axis=(0, 1)) - else: - raise ValueError("mode must be 'linear' or 'log'") + raise RuntimeError("Unreachable: normalized mode mapping failed.") + im = np.mean(np.abs(np.fft.fft2(dp_proc)), axis=(0, 1)) im = np.fft.fftshift(im) self.transform = Dataset2d.from_array( @@ -217,13 +228,13 @@ def preprocess( ) im_plot = self.transform.array - if bool(self.metadata["q_transpose"]): + if self.metadata["q_transpose"]: im_plot = im_plot.T self.transform_rotated = Dataset2d.from_array( rotate_image( im_plot, - float(self.metadata["q_to_r_rotation_ccw_deg"]), + self.metadata["q_to_r_rotation_ccw_deg"], clockwise=False, ), origin=(im.shape[0] // 2, im.shape[1] // 2), @@ -246,21 +257,20 @@ def plot_transform( if self.transform is None or self.transform_rotated is None: raise ValueError("Run preprocess() first to compute transform images.") - sampling = float(np.mean(self.metadata["sampling_real"])) - units = str(self.metadata.get("real_units", r"$\mathrm{\AA}$")) + sampling = np.mean(self.metadata["sampling_real"]) + units = self.metadata.get("real_units", r"$\mathrm{\AA}$") - W = int(self.transform.shape[1]) - view_w_px = float(W) * float(cropping_factor) - target_units = float(scalebar_fraction) * view_w_px * sampling + W = self.transform.shape[1] + view_w_px = W * cropping_factor + target_units = scalebar_fraction * view_w_px * sampling sb_len = _nice_length_units(target_units) - # intensity scaling: compute from transform, apply same scaling to both panels kr = (np.arange(self.transform.shape[0], dtype=float) - self.transform.shape[0] // 2)[:, None] kc = (np.arange(self.transform.shape[1], dtype=float) - self.transform.shape[1] // 2)[None, :] qmag = np.sqrt(kr * kr + kc * kc) im0 = self.transform.array tmp = im0 * qmag - i0 = np.unravel_index(int(np.nanargmax(tmp)), tmp.shape) + i0 = np.unravel_index(np.nanargmax(tmp), tmp.shape) vmin = 0.0 vmax = im0[i0] @@ -283,53 +293,57 @@ def plot_transform( return fig, ax - def choose_lattice_vector( self, *, u: tuple[float, float] | NDArray, v: tuple[float, float] | NDArray, define_in_rotated: bool = False, - refine_subpixel: bool = True, - refine_subpixel_dft: bool = False, + refine_gaussian: bool = True, + refine_dft: bool = False, refine_radius_px: float = 2.0, - refine_log: bool = False, upsample: int = 16, + gaussian_maxfev: int = 100, plot: bool = True, cropping_factor: float = 0.25, **plot_kwargs: Any, - ) -> "StrainMap": + ) -> "StrainMapAutocorrelation": if self.transform is None or self.transform_rotated is None: raise ValueError("Run preprocess() first to compute transform images.") u_rc = np.asarray(u, dtype=float).reshape(2) v_rc = np.asarray(v, dtype=float).reshape(2) - rot_ccw = float(self.metadata.get("q_to_r_rotation_ccw_deg", 0.0)) - q_transpose = bool(self.metadata.get("q_transpose", False)) + rot_ccw = self.metadata["q_to_r_rotation_ccw_deg"] + q_transpose = self.metadata["q_transpose"] if define_in_rotated: u_rc = _display_vec_to_raw(u_rc, rotation_ccw_deg=rot_ccw, transpose=q_transpose) v_rc = _display_vec_to_raw(v_rc, rotation_ccw_deg=rot_ccw, transpose=q_transpose) - if refine_subpixel_dft: - refine_subpixel = True - - if refine_subpixel: - u_rc, v_rc = _refine_lattice_vectors( - self.transform.array, - u_rc=u_rc, - v_rc=v_rc, - radius_px=float(refine_radius_px), - log_fit=bool(refine_log), - refine_dft=bool(refine_subpixel_dft), - upsample=int(upsample), - ) + u_fit_abs, v_fit_abs = _refine_lattice_vectors( + self.transform.array, + u_rc=u_rc, + v_rc=v_rc, + radius_px=refine_radius_px, + refine_gaussian=refine_gaussian, + refine_dft=refine_dft, + upsample=upsample, + maxfev=gaussian_maxfev, + ) + + H, W = self.transform.array.shape + center = np.array((H // 2, W // 2), dtype=float) - self.u = u_rc - self.v = v_rc - self.metadata["lattice_u_rc"] = self.u.copy() - self.metadata["lattice_v_rc"] = self.v.copy() + self.u = u_fit_abs[:2] - center + self.v = v_fit_abs[:2] - center + + self.metadata["choose_define_in_rotated"] = define_in_rotated + self.metadata["choose_refine_gaussian"] = refine_gaussian + self.metadata["choose_refine_dft"] = refine_dft + self.metadata["choose_refine_radius_px"] = refine_radius_px + self.metadata["choose_upsample"] = upsample + self.metadata["choose_gaussian_maxfev"] = gaussian_maxfev if plot: fig, ax = self.plot_transform(cropping_factor=cropping_factor, **plot_kwargs) @@ -345,38 +359,46 @@ def choose_lattice_vector( return self - def fit_lattice_vectors( self, - refine_subpixel: bool = True, - refine_subpixel_dft: bool = False, + refine_gaussian: bool = True, + refine_dft: bool = False, refine_radius_px: float = 2.0, upsample: int = 16, - refine_log: bool = False, + gaussian_maxfev: int = 100, progressbar: bool = True, - ) -> "StrainMap": - from quantem.core.datastructures.dataset3d import Dataset3d - + ) -> "StrainMapAutocorrelation": if self.u is None or self.v is None: raise ValueError("Run choose_lattice_vector() first to set initial lattice vectors (self.u, self.v).") - if refine_subpixel_dft: - refine_subpixel = True - scan_r = self.dataset.shape[0] scan_c = self.dataset.shape[1] + + self.u_peak_fit = Dataset3d.from_shape( + (scan_r, scan_c, 5), + name="u_peak_fit", + signal_units="mixed", + ) + self.v_peak_fit = Dataset3d.from_shape( + (scan_r, scan_c, 5), + name="v_peak_fit", + signal_units="mixed", + ) + self.u_fit = Dataset3d.from_shape( (scan_r, scan_c, 2), - name="u_fits", + name="u_fit", signal_units="pixels", ) self.v_fit = Dataset3d.from_shape( (scan_r, scan_c, 2), - name="v_fits", + name="v_fit", signal_units="pixels", ) - mode = str(self.metadata.get("mode", "linear")).lower() + mode = self.metadata.get("mode", "linear").lower() + if mode == "gamma": + g = self.metadata["gamma"] it = np.ndindex(scan_r, scan_c) if progressbar: @@ -390,97 +412,150 @@ def fit_lattice_vectors( u0 = np.asarray(self.u, dtype=float).reshape(2) v0 = np.asarray(self.v, dtype=float).reshape(2) + dp_shape = self.dataset.array.shape[2:] + r_center = dp_shape[0] // 2 + c_center = dp_shape[1] // 2 + for r, c in it: - dp = self.dataset.array[r, c]*self.mask_diffraction + \ - self.mask_diffraction_inv + dp = self.dataset.array[r, c] * self.mask_diffraction + self.mask_diffraction_inv if mode == "linear": im = np.fft.fftshift(np.abs(np.fft.fft2(dp))) elif mode == "log": im = np.fft.fftshift(np.abs(np.fft.fft2(np.log1p(dp)))) + elif mode == "gamma": + im = np.fft.fftshift(np.abs(np.fft.fft2(np.power(np.clip(dp, 0.0, None), g)))) else: - raise ValueError("metadata['mode'] must be 'linear' or 'log'") - - if refine_subpixel: - u_rc, v_rc = _refine_lattice_vectors( - im, - u_rc=u0, - v_rc=v0, - radius_px=float(refine_radius_px), - log_fit=bool(refine_log), - refine_dft=bool(refine_subpixel_dft), - upsample=int(upsample), - ) - else: - u_rc = u0 - v_rc = v0 + raise ValueError("metadata['mode'] must be 'linear', 'log', or 'gamma'") + + u_fit_abs, v_fit_abs = _refine_lattice_vectors( + im, + u_rc=u0, + v_rc=v0, + radius_px=refine_radius_px, + refine_gaussian=refine_gaussian, + refine_dft=refine_dft, + upsample=upsample, + maxfev=gaussian_maxfev, + ) - self.u_fit.array[r, c, :] = u_rc - self.v_fit.array[r, c, :] = v_rc + self.u_peak_fit.array[r, c, :] = u_fit_abs + self.v_peak_fit.array[r, c, :] = v_fit_abs - self.metadata["fit_refine_subpixel"] = bool(refine_subpixel) - self.metadata["fit_refine_subpixel_dft"] = bool(refine_subpixel_dft) - self.metadata["fit_refine_radius_px"] = float(refine_radius_px) - self.metadata["fit_refine_log"] = bool(refine_log) - self.metadata["fit_upsample"] = int(upsample) + self.u_fit.array[r, c, 0] = u_fit_abs[0] - r_center + self.u_fit.array[r, c, 1] = u_fit_abs[1] - c_center + self.v_fit.array[r, c, 0] = v_fit_abs[0] - r_center + self.v_fit.array[r, c, 1] = v_fit_abs[1] - c_center - return self + self.metadata["fit_refine_gaussian"] = refine_gaussian + self.metadata["fit_refine_dft"] = refine_dft + self.metadata["fit_refine_radius_px"] = refine_radius_px + self.metadata["fit_upsample"] = upsample + self.metadata["fit_gaussian_maxfev"] = gaussian_maxfev + return self def plot_lattice_vectors( self, subtract_mean: bool = True, - scalebar: bool = False, - **plot_kwargs: Any, + max_shift: float = 1.0, + cmap: str = "PiYG_r", + axsize: tuple[float, float] | None = None, + figsize: tuple[float, float] | None = None, + **imshow_kwargs: Any, ): - if getattr(self, "u_fit", None) is None or getattr(self, "v_fit", None) is None: + if self.u_fit is None or self.v_fit is None: raise ValueError("Run fit_lattice_vectors() first to compute u_fit and v_fit.") + if self.u is None or self.v is None: + raise ValueError("Run choose_lattice_vector() first to set self.u and self.v.") - im0 = self.u_fit.array[:,:,0] - im1 = self.u_fit.array[:,:,1] - im2 = self.v_fit.array[:,:,0] - im3 = self.v_fit.array[:,:,1] + im0 = self.u_fit.array[:, :, 0] + im1 = self.u_fit.array[:, :, 1] + im2 = self.v_fit.array[:, :, 0] + im3 = self.v_fit.array[:, :, 1] + + du0 = im0 - self.u[0] + du1 = im1 - self.u[1] + dv0 = im2 - self.v[0] + dv1 = im3 - self.v[1] + + max_shift2 = max_shift * max_shift + mu = (du0 * du0 + du1 * du1) <= max_shift2 + mv = (dv0 * dv0 + dv1 * dv1) <= max_shift2 if subtract_mean: - im0 = im0 - float(np.nanmean(im0)) - im1 = im1 - float(np.nanmean(im1)) - im2 = im2 - float(np.nanmean(im2)) - im3 = im3 - float(np.nanmean(im3)) + if np.any(mu): + im0 = im0 - np.mean(im0[mu]) + im1 = im1 - np.mean(im1[mu]) + else: + im0 = im0 - np.mean(im0) + im1 = im1 - np.mean(im1) + + if np.any(mv): + im2 = im2 - np.mean(im2[mv]) + im3 = im3 - np.mean(im3[mv]) + else: + im2 = im2 - np.mean(im2) + im3 = im3 - np.mean(im3) + + vals = [] + if np.any(mu): + vals.append(np.abs(im0[mu])) + vals.append(np.abs(im1[mu])) + if np.any(mv): + vals.append(np.abs(im2[mv])) + vals.append(np.abs(im3[mv])) + + if vals: + vlim = np.max(np.concatenate(vals)) + else: + vlim = np.max(np.abs(np.stack([im0, im1, im2, im3], axis=0))) - vlim = float(np.nanmax(np.abs(np.stack([im0, im1, im2, im3], axis=0)))) vmin = -vlim vmax = vlim - defaults: dict[str, Any] = dict( - title=("u_r", "u_c", "v_r", "v_c"), - vmin=vmin, - vmax=vmax, - ) + cm = plt.get_cmap(cmap).copy() + cm.set_bad(color="black") - if scalebar: - s0 = float(self.dataset.sampling[0]) if len(self.dataset.sampling) > 0 else 1.0 - s1 = float(self.dataset.sampling[1]) if len(self.dataset.sampling) > 1 else s0 - sampling_scan = float(np.mean([s0, s1])) - units_scan = str(self.dataset.units[0]) if len(self.dataset.units) > 0 else "pixels" - defaults["scalebar"] = ScalebarConfig(sampling=sampling_scan, units=units_scan) + m0 = np.ma.array(im0, mask=~mu) + m1 = np.ma.array(im1, mask=~mu) + m2 = np.ma.array(im2, mask=~mv) + m3 = np.ma.array(im3, mask=~mv) - defaults.update(plot_kwargs) + if axsize is None and figsize is None: + axsize = (4.0, 4.0) + if figsize is None: + figsize = (axsize[0] * 4.0, axsize[1]) - fig, ax = show_2d([im0, im1, im2, im3], **defaults) - return fig, ax + fig, ax = plt.subplots(1, 4, figsize=figsize) + + ax[0].imshow(m0, cmap=cm, vmin=vmin, vmax=vmax, **imshow_kwargs) + ax[1].imshow(m1, cmap=cm, vmin=vmin, vmax=vmax, **imshow_kwargs) + ax[2].imshow(m2, cmap=cm, vmin=vmin, vmax=vmax, **imshow_kwargs) + ax[3].imshow(m3, cmap=cm, vmin=vmin, vmax=vmax, **imshow_kwargs) + + ax[0].set_title("u_r") + ax[1].set_title("u_c") + ax[2].set_title("v_r") + ax[3].set_title("v_c") + for a in ax: + a.set_xticks([]) + a.set_yticks([]) + + return fig, ax def fit_strain( self, - mask_reference = None, - plot_strain = True, + mask_reference=None, + plot_strain=True, ): if self.u_fit is None or self.v_fit is None: raise ValueError("Run fit_lattice_vectors() first to compute u_fit and v_fit.") u_fit = self.u_fit.array v_fit = self.v_fit.array - scan_r, scan_c = int(u_fit.shape[0]), int(u_fit.shape[1]) + scan_r, scan_c = u_fit.shape[0], u_fit.shape[1] if mask_reference is None: self.u_ref = np.median(u_fit.reshape(-1, 2), axis=0) @@ -503,26 +578,23 @@ def fit_strain( ) Uref = np.stack((self.u_ref, self.v_ref), axis=1).astype(float) - det = float(np.linalg.det(Uref)) + det = np.linalg.det(Uref) if not np.isfinite(det) or abs(det) < 1e-12: Uref_inv = np.linalg.pinv(Uref) else: Uref_inv = np.linalg.inv(Uref) - # init self.strain_trans = Dataset4d.from_shape( (scan_r, scan_c, 2, 2), name="transformation matrix", signal_units="fractional", ) - # Loop over probe positions for r in range(scan_r): for c in range(scan_c): U = np.stack((u_fit[r, c, :], v_fit[r, c, :]), axis=1) self.strain_trans.array[r, c, :, :] = U @ Uref_inv - # get strains in orthogonal directions self.strain_raw_err = Dataset2d.from_array( self.strain_trans.array[:, :, 0, 0] - 1, name="strain err", @@ -534,12 +606,12 @@ def fit_strain( signal_units="fractional", ) self.strain_raw_erc = Dataset2d.from_array( - self.strain_trans.array[:, :, 1, 0]*0.5 + self.strain_trans.array[:, :, 0, 1]*0.5, + self.strain_trans.array[:, :, 1, 0] * 0.5 + self.strain_trans.array[:, :, 0, 1] * 0.5, name="strain erc", signal_units="fractional", ) self.strain_rotation = Dataset2d.from_array( - self.strain_trans.array[:, :, 1, 0]*-0.5 + self.strain_trans.array[:, :, 0, 1]*0.5, + self.strain_trans.array[:, :, 1, 0] * -0.5 + self.strain_trans.array[:, :, 0, 1] * 0.5, name="strain rotation", signal_units="fractional", ) @@ -555,23 +627,26 @@ def plot_strain( rotation_range_degrees=(-2.0, 2.0), plot_rotation=True, cmap_strain="PiYG_r", - cmap_rotation="PiYG_r", + cmap_rotation=None, layout="horizontal", figsize=(6, 6), + max_shift: tuple[float, float] | None = None, + amp_range: tuple[float, float] | None = None, ): import matplotlib.pyplot as plt + if cmap_rotation is None: + cmap_rotation = cmap_strain + if ref_angle_degrees is None: - ref_vec = self.u_ref * float(ref_u_v[0]) + self.v_ref * float(ref_u_v[1]) - ref_angle = float(np.arctan2(ref_vec[1], ref_vec[0])) + ref_vec = self.u_ref * ref_u_v[0] + self.v_ref * ref_u_v[1] + ref_angle = np.arctan2(ref_vec[1], ref_vec[0]) else: - ref_angle = float(np.deg2rad(ref_angle_degrees)) + ref_angle = np.deg2rad(ref_angle_degrees) angle = ref_angle + np.deg2rad(self.metadata["q_to_r_rotation_ccw_deg"]) - print(np.round(np.rad2deg(angle),2)) - - c = float(np.cos(angle)) - s = float(np.sin(angle)) + c = np.cos(angle) + s = np.sin(angle) err = self.strain_raw_err.array ecc = self.strain_raw_ecc.array @@ -588,62 +663,148 @@ def plot_strain( self.strain_evv.array[...] = evv self.strain_euv.array[...] = euv - if layout == "horizontal": - if plot_rotation: - fig, ax = plt.subplots(1, 4, figsize=figsize) - - ax[0].imshow( - self.strain_euu.array * 100, - vmin=strain_range_percent[0], - vmax=strain_range_percent[1], - cmap=cmap_strain, - ) - ax[1].imshow( - self.strain_evv.array * 100, - vmin=strain_range_percent[0], - vmax=strain_range_percent[1], - cmap=cmap_strain, - ) - ax[2].imshow( - self.strain_euv.array * 100, - vmin=strain_range_percent[0], - vmax=strain_range_percent[1], - cmap=cmap_strain, - ) - ax[3].imshow( - np.rad2deg(self.strain_rotation.array), - vmin=rotation_range_degrees[0], - vmax=rotation_range_degrees[1], - cmap=cmap_rotation, - ) - return fig, ax - - fig, ax = plt.subplots(1, 3, figsize=figsize) - ax[0].imshow( - self.strain_euu.array * 100, - vmin=strain_range_percent[0], - vmax=strain_range_percent[1], - cmap=cmap_strain, - ) - ax[1].imshow( - self.strain_evv.array * 100, - vmin=strain_range_percent[0], - vmax=strain_range_percent[1], - cmap=cmap_strain, - ) - ax[2].imshow( - self.strain_euv.array * 100, - vmin=strain_range_percent[0], - vmax=strain_range_percent[1], - cmap=cmap_strain, + alpha = None + if max_shift is not None: + if self.u_fit is None or self.v_fit is None or self.u is None or self.v is None: + raise ValueError("max_shift masking requires u_fit, v_fit, u, v to be available.") + + ur = self.u_fit.array[:, :, 0] + uc = self.u_fit.array[:, :, 1] + vr = self.v_fit.array[:, :, 0] + vc = self.v_fit.array[:, :, 1] + + du0 = ur - self.u[0] + du1 = uc - self.u[1] + dv0 = vr - self.v[0] + dv1 = vc - self.v[1] + + su = du0 * du0 + du1 * du1 + sv = dv0 * dv0 + dv1 * dv1 + sdist2 = 0.5 * (su + sv) + + smin, smax = max_shift + mask = np.clip((sdist2 - smin) / (smax - smin), 0.0, 1.0) + alpha = 1.0 - mask + + if amp_range is not None: + if self.u_peak_fit is None or self.v_peak_fit is None: + raise ValueError("amp_range masking requires u_peak_fit and v_peak_fit to be available.") + a = 0.5 * (self.u_peak_fit.array[:, :, 2] + self.v_peak_fit.array[:, :, 2]) + amin, amax = amp_range + a_mask = np.clip((a - amin) / (amax - amin), 0.0, 1.0) + alpha = a_mask if alpha is None else alpha * a_mask + + if alpha is not None: + alpha = np.asarray(alpha, dtype=float) + good = alpha > 0 + alpha_im = np.where(good, alpha, 1.0) + else: + good = None + alpha_im = None + + if layout != "horizontal": + raise ValueError("layout must be 'horizontal'") + + ncols = 4 if plot_rotation else 3 + fig, ax = plt.subplots(1, ncols, figsize=figsize) + + cm_strain = plt.get_cmap(cmap_strain).copy() + cm_strain.set_bad(color="black") + cm_rot = plt.get_cmap(cmap_rotation).copy() + cm_rot.set_bad(color="black") + + euu_pct = self.strain_euu.array * 100 + evv_pct = self.strain_evv.array * 100 + euv_pct = self.strain_euv.array * 100 + rot_deg = np.rad2deg(self.strain_rotation.array) + + if good is not None and np.any(good): + euu_m = np.ma.array(euu_pct, mask=~good) + evv_m = np.ma.array(evv_pct, mask=~good) + euv_m = np.ma.array(euv_pct, mask=~good) + rot_m = np.ma.array(rot_deg, mask=~good) + else: + euu_m = euu_pct + evv_m = evv_pct + euv_m = euv_pct + rot_m = rot_deg + + title_fs = 16 + im0 = ax[0].imshow( + euu_m, + vmin=strain_range_percent[0], + vmax=strain_range_percent[1], + cmap=cm_strain, + alpha=alpha_im, + ) + ax[1].imshow( + evv_m, + vmin=strain_range_percent[0], + vmax=strain_range_percent[1], + cmap=cm_strain, + alpha=alpha_im, + ) + ax[2].imshow( + euv_m, + vmin=strain_range_percent[0], + vmax=strain_range_percent[1], + cmap=cm_strain, + alpha=alpha_im, + ) + + ax[0].set_title(r"$\epsilon_{uu}$", fontsize=title_fs) + ax[1].set_title(r"$\epsilon_{vv}$", fontsize=title_fs) + ax[2].set_title(r"$\epsilon_{uv}$", fontsize=title_fs) + + if plot_rotation: + im3 = ax[3].imshow( + rot_m, + vmin=rotation_range_degrees[0], + vmax=rotation_range_degrees[1], + cmap=cm_rot, + alpha=alpha_im, ) - return fig, ax + ax[3].set_title("Rotation", fontsize=title_fs) - raise ValueError("layout must be 'horizontal'") + for a in ax: + a.set_xticks([]) + a.set_yticks([]) + a.set_facecolor("black") + + fig.subplots_adjust(left=0.02, right=0.98, top=0.90, bottom=0.16, wspace=0.03) + + b0 = ax[0].get_position() + b2 = ax[2].get_position() + left = b0.x0 + right = b2.x1 + width = right - left + + b3 = ax[3].get_position() if plot_rotation else None + + cb_height = 0.04 + cb_pad = 0.03 + y = b0.y0 - cb_pad - cb_height + + cax1 = fig.add_axes([left, y, width, cb_height]) + cbar1 = fig.colorbar(im0, cax=cax1, orientation="horizontal") + cbar1.set_label("Strain (%)", fontsize=title_fs) + cbar1.ax.tick_params(labelsize=12) + + if plot_rotation: + left_r = b3.x0 + width_r = b3.x1 - b3.x0 + cax2 = fig.add_axes([left_r, y, width_r, cb_height]) + cbar2 = fig.colorbar(im3, cax=cax2, orientation="horizontal") + cbar2.set_label("Rotation (deg)", fontsize=title_fs) + cbar2.ax.tick_params(labelsize=12) + + for a in ax: + a.set_aspect("equal") + + return fig, ax def _nice_length_units(target: float) -> float: - target = float(target) if not np.isfinite(target) or target <= 0: return 0.0 exp = np.floor(np.log10(target)) @@ -656,21 +817,20 @@ def _nice_length_units(target: float) -> float: nice = 5.0 else: nice = 10.0 - return float(nice * (10.0**exp)) + return nice * (10.0**exp) def _apply_center_crop_limits(ax: Any, shape: tuple[int, int], cropping_factor: float) -> None: - cf = float(cropping_factor) - if cf >= 1.0: + if cropping_factor >= 1.0: return - if not (0.0 < cf <= 1.0): + if not (0.0 < cropping_factor <= 1.0): raise ValueError("cropping_factor must be in (0, 1].") - H, W = int(shape[0]), int(shape[1]) - r0 = float(H // 2) - c0 = float(W // 2) - half_h = 0.5 * cf * H - half_w = 0.5 * cf * W + H, W = shape + r0 = H // 2 + c0 = W // 2 + half_h = 0.5 * cropping_factor * H + half_w = 0.5 * cropping_factor * W ax.set_xlim(c0 - half_w, c0 + half_w) @@ -694,14 +854,14 @@ def _flatten_axes(ax: Any) -> list[Any]: def _raw_vec_to_display(vec_rc: NDArray, *, rotation_ccw_deg: float, transpose: bool) -> NDArray: v = np.asarray(vec_rc, dtype=float).reshape(2) - dr, dc = float(v[0]), float(v[1]) + dr, dc = v[0], v[1] if transpose: dr, dc = dc, dr - theta = float(np.deg2rad(rotation_ccw_deg)) - ct = float(np.cos(theta)) - st = float(np.sin(theta)) + theta = np.deg2rad(rotation_ccw_deg) + ct = np.cos(theta) + st = np.sin(theta) dr2 = ct * dr - st * dc dc2 = st * dr + ct * dc @@ -710,11 +870,11 @@ def _raw_vec_to_display(vec_rc: NDArray, *, rotation_ccw_deg: float, transpose: def _display_vec_to_raw(vec_rc: NDArray, *, rotation_ccw_deg: float, transpose: bool) -> NDArray: v = np.asarray(vec_rc, dtype=float).reshape(2) - dr, dc = float(v[0]), float(v[1]) + dr, dc = v[0], v[1] - theta = float(np.deg2rad(rotation_ccw_deg)) - ct = float(np.cos(theta)) - st = float(np.sin(theta)) + theta = np.deg2rad(rotation_ccw_deg) + ct = np.cos(theta) + st = np.sin(theta) dr2 = ct * dr + st * dc dc2 = -st * dr + ct * dc @@ -725,17 +885,17 @@ def _display_vec_to_raw(vec_rc: NDArray, *, rotation_ccw_deg: float, transpose: return np.array((dr2, dc2), dtype=float) -def _plot_lattice_vectors(ax: Any, center_rc: tuple[float, float], u_rc: NDArray, v_rc: NDArray) -> None: - r0, c0 = float(center_rc[0]), float(center_rc[1]) +# def _plot_lattice_vectors(ax: Any, center_rc: tuple[float, float], u_rc: NDArray, v_rc: NDArray) -> None: +# r0, c0 = center_rc - def _draw(vec: NDArray, label: str, color: tuple[float, float, float]) -> None: - dr, dc = float(vec[0]), float(vec[1]) - ax.plot([c0, c0 + dc], [r0, r0 + dr], linewidth=2.75, color=color) - ax.plot([c0 + dc], [r0 + dr], marker="o", markersize=6.0, color=color) - ax.text(c0 + dc, r0 + dr, f" {label}", color=color, fontsize=18, va="center") +# def _draw(vec: NDArray, label: str, color: tuple[float, float, float]) -> None: +# dr, dc = vec[0], vec[1] +# ax.plot([c0, c0 + dc], [r0, r0 + dr], linewidth=2.75, color=color) +# ax.plot([c0 + dc], [r0 + dr], marker="o", markersize=6.0, color=color) +# ax.text(c0 + dc, r0 + dr, f" {label}", color=color, fontsize=18, va="center") - _draw(np.asarray(u_rc, dtype=float).reshape(2), "u", (1.0, 0.0, 0.0)) - _draw(np.asarray(v_rc, dtype=float).reshape(2), "v", (0.0, 0.7, 1.0)) +# _draw(np.asarray(u_rc, dtype=float).reshape(2), "u", (1.0, 0.0, 0.0)) +# _draw(np.asarray(v_rc, dtype=float).reshape(2), "v", (0.0, 0.7, 1.0)) def _overlay_lattice_vectors( @@ -751,25 +911,25 @@ def _overlay_lattice_vectors( if not axs: return - H, W = int(shape[0]), int(shape[1]) - center_rc = (float(H // 2), float(W // 2)) + H, W = shape + center_rc = (H // 2, W // 2) _plot_lattice_vectors(axs[0], center_rc, u_rc, v_rc) if len(axs) >= 2: - u_disp = _raw_vec_to_display(u_rc, rotation_ccw_deg=float(rot_ccw_deg), transpose=bool(q_transpose)) - v_disp = _raw_vec_to_display(v_rc, rotation_ccw_deg=float(rot_ccw_deg), transpose=bool(q_transpose)) + u_disp = _raw_vec_to_display(u_rc, rotation_ccw_deg=rot_ccw_deg, transpose=q_transpose) + v_disp = _raw_vec_to_display(v_rc, rotation_ccw_deg=rot_ccw_deg, transpose=q_transpose) _plot_lattice_vectors(axs[1], center_rc, u_disp, v_disp) def _parabolic_vertex_delta(v_m1: float, v_0: float, v_p1: float) -> float: - denom = (v_m1 - 2.0 * v_0 + v_p1) + denom = v_m1 - 2.0 * v_0 + v_p1 if denom == 0 or not np.isfinite(denom): return 0.0 delta = 0.5 * (v_m1 - v_p1) / denom if not np.isfinite(delta): return 0.0 - return float(np.clip(delta, -1.0, 1.0)) + return np.clip(delta, -1.0, 1.0) def _refine_peak_subpixel( @@ -778,14 +938,13 @@ def _refine_peak_subpixel( r_guess: float, c_guess: float, radius_px: float = 2.0, - log_fit: bool = False, ) -> tuple[float, float]: im = np.asarray(im, dtype=float) H, W = im.shape r0 = int(np.clip(int(np.round(r_guess)), 0, H - 1)) c0 = int(np.clip(int(np.round(c_guess)), 0, W - 1)) - rad = int(max(0, int(np.ceil(float(radius_px))))) + rad = int(max(0, int(np.ceil(radius_px)))) r1 = max(0, r0 - rad) r2 = min(H, r0 + rad + 1) @@ -794,29 +953,25 @@ def _refine_peak_subpixel( win = im[r1:r2, c1:c2] if win.size == 0: - return float(r_guess), float(c_guess) + return r_guess, c_guess - ir, ic = np.unravel_index(int(np.argmax(win)), win.shape) - r_peak = r1 + int(ir) - c_peak = c1 + int(ic) + ir, ic = np.unravel_index(np.argmax(win), win.shape) + r_peak = r1 + ir + c_peak = c1 + ic if 0 < r_peak < H - 1: col = im[r_peak - 1 : r_peak + 2, c_peak] - if log_fit: - col = np.log(np.clip(col, 1e-12, None)) - dr = _parabolic_vertex_delta(float(col[0]), float(col[1]), float(col[2])) + dr = _parabolic_vertex_delta(col[0], col[1], col[2]) else: dr = 0.0 if 0 < c_peak < W - 1: row = im[r_peak, c_peak - 1 : c_peak + 2] - if log_fit: - row = np.log(np.clip(row, 1e-12, None)) - dc = _parabolic_vertex_delta(float(row[0]), float(row[1]), float(row[2])) + dc = _parabolic_vertex_delta(row[0], row[1], row[2]) else: dc = 0.0 - return float(r_peak) + dr, float(c_peak) + dc + return r_peak + dr, c_peak + dc def _refine_peak_subpixel_dft( @@ -825,44 +980,37 @@ def _refine_peak_subpixel_dft( r0: float, c0: float, upsample: int, - log_fit: bool = False, ) -> tuple[float, float]: - if int(upsample) <= 1: - return float(r0), float(c0) + if upsample <= 1: + return r0, c0 im = np.asarray(im, dtype=float) F = np.fft.fft2(im) - up = int(upsample) + up = upsample du = int(np.ceil(1.5 * up)) - patch = dft_upsample(F, up=up, shift=(float(r0), float(c0)), device="cpu") + patch = dft_upsample(F, up=up, shift=(r0, c0), device="cpu") patch = np.asarray(patch, dtype=float) - i0, j0 = np.unravel_index(int(np.argmax(patch)), patch.shape) - i0 = int(i0) - j0 = int(j0) + i0, j0 = np.unravel_index(np.argmax(patch), patch.shape) if 0 < i0 < patch.shape[0] - 1: col = patch[i0 - 1 : i0 + 2, j0] - if log_fit: - col = np.log(np.clip(col, 1e-12, None)) - di = _parabolic_vertex_delta(float(col[0]), float(col[1]), float(col[2])) + di = _parabolic_vertex_delta(col[0], col[1], col[2]) else: di = 0.0 if 0 < j0 < patch.shape[1] - 1: row = patch[i0, j0 - 1 : j0 + 2] - if log_fit: - row = np.log(np.clip(row, 1e-12, None)) - dj = _parabolic_vertex_delta(float(row[0]), float(row[1]), float(row[2])) + dj = _parabolic_vertex_delta(row[0], row[1], row[2]) else: dj = 0.0 - dr = (float(i0) - float(du) + float(di)) / float(up) - dc = (float(j0) - float(du) + float(dj)) / float(up) + dr = (i0 - du + di) / up + dc = (j0 - du + dj) / up - return float(r0) + dr, float(c0) + dc + return r0 + dr, c0 + dc def _refine_lattice_vectors( @@ -871,42 +1019,155 @@ def _refine_lattice_vectors( u_rc: NDArray, v_rc: NDArray, radius_px: float = 2.0, - log_fit: bool = False, - refine_dft: bool = True, + refine_gaussian: bool = True, + refine_dft: bool = False, upsample: int = 16, + maxfev: int = 100, ) -> tuple[NDArray, NDArray]: + from scipy.optimize import curve_fit + im = np.asarray(im, dtype=float) if im.ndim != 2: raise ValueError("im must be 2D.") H, W = im.shape - r_center = float(H // 2) - c_center = float(W // 2) + r_center = H // 2 + c_center = W // 2 + + def _parabolic_peak_rc_amp(*, r_guess: float, c_guess: float) -> tuple[float, float, float]: + r0 = int(np.clip(int(np.round(r_guess)), 0, H - 1)) + c0 = int(np.clip(int(np.round(c_guess)), 0, W - 1)) + win = im[ + max(0, r0 - 1) : min(H, r0 + 2), + max(0, c0 - 1) : min(W, c0 + 2), + ] + if win.size == 0: + return r_guess, c_guess, 0.0 + + ir, ic = np.unravel_index(np.argmax(win), win.shape) + r_peak = max(0, r0 - 1) + ir + c_peak = max(0, c0 - 1) + ic + + r_ref = r_peak + c_ref = c_peak + + if 0 < r_peak < H - 1: + col = im[r_peak - 1 : r_peak + 2, c_peak] + dr = _parabolic_vertex_delta(col[0], col[1], col[2]) + else: + dr = 0.0 - def _refine(vec: NDArray) -> NDArray: + if 0 < c_peak < W - 1: + row = im[r_peak, c_peak - 1 : c_peak + 2] + dc = _parabolic_vertex_delta(row[0], row[1], row[2]) + else: + dc = 0.0 + + r_sub = r_ref + dr + c_sub = c_ref + dc + r_int = int(np.clip(int(np.round(r_sub)), 0, H - 1)) + c_int = int(np.clip(int(np.round(c_sub)), 0, W - 1)) + amp = im[r_int, c_int] + + return r_sub, c_sub, amp + + def _fit_gaussian_isotropic( + *, + r0: float, + c0: float, + radius_px: float, + maxfev: int, + ) -> tuple[float, float, float, float, float]: + rad = int(max(1, int(np.ceil(radius_px)))) + r0i = int(np.clip(int(np.round(r0)), 0, H - 1)) + c0i = int(np.clip(int(np.round(c0)), 0, W - 1)) + + r1 = max(0, r0i - rad) + r2 = min(H, r0i + rad + 1) + c1 = max(0, c0i - rad) + c2 = min(W, c0i + rad + 1) + + win = im[r1:r2, c1:c2] + if win.size == 0: + return r0, c0, 0.0, 0.0, 0.0 + + ir, ic = np.unravel_index(np.argmax(win), win.shape) + r_peak = r1 + ir + c_peak = c1 + ic + + bg0 = np.median(win) + amp0 = win[ir, ic] - bg0 + sig0 = max(0.75, radius_px / 2.0) + + rr = np.arange(r1, r2, dtype=float)[:, None] + cc = np.arange(c1, c2, dtype=float)[None, :] + RR = np.broadcast_to(rr, win.shape) + CC = np.broadcast_to(cc, win.shape) + + def _g2( + coords: tuple[NDArray, NDArray], + row: float, + col: float, + amp: float, + sigma: float, + background: float, + ) -> NDArray: + r, c = coords + sig = np.maximum(sigma, 1e-12) + return background + amp * np.exp(-((r - row) ** 2 + (c - col) ** 2) / (2.0 * sig * sig)) + + p0 = (r_peak, c_peak, max(0.0, amp0), sig0, bg0) + + rlo = r1 - 0.5 + rhi = (r2 - 1) + 0.5 + clo = c1 - 0.5 + chi = (c2 - 1) + 0.5 + + bounds_lo = (rlo, clo, 0.0, 0.25, -np.inf) + bounds_hi = (rhi, chi, np.inf, radius_px * 4.0, np.inf) + + try: + popt, _ = curve_fit( + _g2, + (RR.ravel(), CC.ravel()), + win.ravel(), + p0=p0, + bounds=(bounds_lo, bounds_hi), + maxfev=maxfev, + ) + row, col, amp, sig, bg = popt + if not (np.isfinite(row) and np.isfinite(col) and np.isfinite(amp) and np.isfinite(sig) and np.isfinite(bg)): + return r0, c0, p0[2], 0.0, 0.0 + return row, col, amp, sig, bg + except Exception: + return r0, c0, p0[2], 0.0, 0.0 + + def _refine_one(vec: NDArray) -> NDArray: vec = np.asarray(vec, dtype=float).reshape(2) - r_guess = r_center + float(vec[0]) - c_guess = c_center + float(vec[1]) + r_guess = r_center + vec[0] + c_guess = c_center + vec[1] - r1, c1 = _refine_peak_subpixel( - im, - r_guess=float(r_guess), - c_guess=float(c_guess), - radius_px=float(radius_px), - log_fit=bool(log_fit), - ) + r_par, c_par, amp_par = _parabolic_peak_rc_amp(r_guess=r_guess, c_guess=c_guess) - if refine_dft and int(upsample) > 1: - r2, c2 = _refine_peak_subpixel_dft( - im, - r0=float(r1), - c0=float(c1), - upsample=int(upsample), - log_fit=bool(log_fit), + if refine_gaussian: + r_fit, c_fit, amp, sig, bg = _fit_gaussian_isotropic( + r0=r_par, + c0=c_par, + radius_px=radius_px, + maxfev=maxfev, ) else: - r2, c2 = float(r1), float(c1) + r_fit, c_fit, amp, sig, bg = r_par, c_par, amp_par, 0.0, 0.0 + + if refine_dft and upsample > 1: + r_dft, c_dft = _refine_peak_subpixel_dft( + im, + r0=r_fit, + c0=c_fit, + upsample=upsample, + ) + r_fit, c_fit = r_dft, c_dft - return np.array((r2 - r_center, c2 - c_center), dtype=float) + return np.array((r_fit, c_fit, amp, sig, bg), dtype=float) - return _refine(u_rc), _refine(v_rc) + return _refine_one(u_rc), _refine_one(v_rc) From 43e019d417134a66a5b39c04d17d8357b5f72788 Mon Sep 17 00:00:00 2001 From: cophus Date: Mon, 19 Jan 2026 11:45:06 -0800 Subject: [PATCH 104/140] renaming parent .py file --- src/quantem/diffraction/__init__.py | 2 +- .../{strain.py => strain_autocorrelation.py} | 20 +++++++++---------- 2 files changed, 11 insertions(+), 11 deletions(-) rename src/quantem/diffraction/{strain.py => strain_autocorrelation.py} (98%) diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index 77bc5f82..450b9b2f 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1,2 +1,2 @@ from quantem.diffraction.polar import RDF as RDF -from quantem.diffraction.strain import StrainMapAutocorrelation as StrainMapAutocorrelation +from quantem.diffraction.strain_autocorrelation import StrainMapAutocorrelation as StrainMapAutocorrelation diff --git a/src/quantem/diffraction/strain.py b/src/quantem/diffraction/strain_autocorrelation.py similarity index 98% rename from src/quantem/diffraction/strain.py rename to src/quantem/diffraction/strain_autocorrelation.py index fa92c847..a084b32d 100644 --- a/src/quantem/diffraction/strain.py +++ b/src/quantem/diffraction/strain_autocorrelation.py @@ -626,7 +626,7 @@ def plot_strain( strain_range_percent=(-3.0, 3.0), rotation_range_degrees=(-2.0, 2.0), plot_rotation=True, - cmap_strain="PiYG_r", + cmap_strain="RdBu_r", cmap_rotation=None, layout="horizontal", figsize=(6, 6), @@ -885,17 +885,17 @@ def _display_vec_to_raw(vec_rc: NDArray, *, rotation_ccw_deg: float, transpose: return np.array((dr2, dc2), dtype=float) -# def _plot_lattice_vectors(ax: Any, center_rc: tuple[float, float], u_rc: NDArray, v_rc: NDArray) -> None: -# r0, c0 = center_rc +def _plot_lattice_vectors(ax: Any, center_rc: tuple[float, float], u_rc: NDArray, v_rc: NDArray) -> None: + r0, c0 = center_rc -# def _draw(vec: NDArray, label: str, color: tuple[float, float, float]) -> None: -# dr, dc = vec[0], vec[1] -# ax.plot([c0, c0 + dc], [r0, r0 + dr], linewidth=2.75, color=color) -# ax.plot([c0 + dc], [r0 + dr], marker="o", markersize=6.0, color=color) -# ax.text(c0 + dc, r0 + dr, f" {label}", color=color, fontsize=18, va="center") + def _draw(vec: NDArray, label: str, color: tuple[float, float, float]) -> None: + dr, dc = vec[0], vec[1] + ax.plot([c0, c0 + dc], [r0, r0 + dr], linewidth=2.75, color=color) + ax.plot([c0 + dc], [r0 + dr], marker="o", markersize=6.0, color=color) + ax.text(c0 + dc, r0 + dr, f" {label}", color=color, fontsize=18, va="center") -# _draw(np.asarray(u_rc, dtype=float).reshape(2), "u", (1.0, 0.0, 0.0)) -# _draw(np.asarray(v_rc, dtype=float).reshape(2), "v", (0.0, 0.7, 1.0)) + _draw(np.asarray(u_rc, dtype=float).reshape(2), "u", (1.0, 0.0, 0.0)) + _draw(np.asarray(v_rc, dtype=float).reshape(2), "v", (0.0, 0.7, 1.0)) def _overlay_lattice_vectors( From 495fad38332fdbe77527ac5cf1f0af68eed84aad Mon Sep 17 00:00:00 2001 From: cophus Date: Wed, 28 Jan 2026 20:18:07 -0800 Subject: [PATCH 105/140] initial class --- src/quantem/diffraction/__init__.py | 1 + src/quantem/diffraction/maped.py | 87 +++++++++++++++++++++++++++++ 2 files changed, 88 insertions(+) create mode 100644 src/quantem/diffraction/maped.py diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index 450b9b2f..2a79312b 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1,2 +1,3 @@ from quantem.diffraction.polar import RDF as RDF from quantem.diffraction.strain_autocorrelation import StrainMapAutocorrelation as StrainMapAutocorrelation +from quantem.diffraction.maped import MAPED as MAPED diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py new file mode 100644 index 00000000..f301454e --- /dev/null +++ b/src/quantem/diffraction/maped.py @@ -0,0 +1,87 @@ +from __future__ import annotations + +from typing import Any, Sequence + +import numpy as np + +from quantem.core.datastructures.dataset4dstem import Dataset4dstem +from quantem.core.io.serialize import AutoSerialize +from quantem.core.visualization import show_2d + + +class MAPED(AutoSerialize): + _token = object() + + def __init__(self, datasets: list[Dataset4dstem], _token: object | None = None): + if _token is not self._token: + raise RuntimeError("Use MAPED.from_datasets() to instantiate this class.") + AutoSerialize.__init__(self) + self.datasets = datasets + self.metadata: dict[str, Any] = {} + + @classmethod + def from_datasets(cls, datasets: Sequence[Dataset4dstem]) -> "MAPED": + if not isinstance(datasets, Sequence) or isinstance(datasets, (str, bytes)): + raise TypeError("MAPED.from_datasets expects a sequence of Dataset4dstem instances.") + ds_list: list[Dataset4dstem] = [] + for d in datasets: + if not isinstance(d, Dataset4dstem): + raise TypeError("MAPED.from_datasets expects a sequence of Dataset4dstem instances.") + ds_list.append(d) + if len(ds_list) == 0: + raise ValueError("MAPED.from_datasets expects a non-empty sequence of Dataset4dstem instances.") + return cls(datasets=ds_list, _token=cls._token) + + def preprocess( + self, + *, + plot_summary: bool = True, + scale: float | Sequence[float] | None = None, + **plot_kwargs: Any, + ) -> "MAPED": + n = len(self.datasets) + if scale is None: + self.scales = np.ones(n, dtype=float) + elif isinstance(scale, (int, float, np.floating)): + self.scales = np.full(n, float(scale), dtype=float) + else: + self.scales = np.asarray(list(scale), dtype=float) + if self.scales.shape != (n,): + raise ValueError("scale must be a scalar or a sequence with the same length as datasets.") + if np.any(self.scales == 0): + raise ValueError("scale entries must be nonzero.") + + self.dp_mean = [] + self.im_bf = [] + + for d in self.datasets: + if hasattr(d, "get_dp_mean"): + try: + d.get_dp_mean() + except TypeError: + try: + d.get_dp_mean(returnval=False) + except Exception: + pass + + dp = getattr(d, "dp_mean", None) + if dp is None: + dp_arr = np.mean(np.asarray(d.array), axis=(0, 1)) + else: + dp_arr = np.asarray(dp.array if hasattr(dp, "array") else dp) + + im_bf_arr = np.mean(np.asarray(d.array), axis=(2, 3)) + + self.dp_mean.append(np.asarray(dp_arr)) + self.im_bf.append(np.asarray(im_bf_arr)) + + if plot_summary: + show_2d( + [ + [self.im_bf[i] / self.scales[i] for i in range(n)], + [self.dp_mean[i] for i in range(n)], + ], + **plot_kwargs, + ) + + return self From 800f793e5fb0ab4a515f2090724c0d10c8fc9ec7 Mon Sep 17 00:00:00 2001 From: cophus Date: Sat, 31 Jan 2026 16:19:06 -0800 Subject: [PATCH 106/140] fixing DFT upsampling / image correlation, adding tests --- src/quantem/core/utils/imaging_utils.py | 365 +++++++----------------- tests/core/utils/test_imaging_utils.py | 75 +++++ 2 files changed, 178 insertions(+), 262 deletions(-) create mode 100644 tests/core/utils/test_imaging_utils.py diff --git a/src/quantem/core/utils/imaging_utils.py b/src/quantem/core/utils/imaging_utils.py index 77997933..3004c7fd 100644 --- a/src/quantem/core/utils/imaging_utils.py +++ b/src/quantem/core/utils/imaging_utils.py @@ -12,11 +12,17 @@ from quantem.core.utils.utils import generate_batches +def _parabolic_peak(v) -> float: + denom = 4.0 * v[1] - 2.0 * v[2] - 2.0 * v[0] + if denom == 0: + return 0.0 + return float((v[2] - v[0]) / denom) + + def dft_upsample( F: NDArray, up: int, shift: Tuple[float, float], - device: str = "cpu", ): """ Matrix multiplication DFT, from: @@ -25,27 +31,53 @@ def dft_upsample( image registration algorithms," Opt. Lett. 33, 156-158 (2008). http://www.sciencedirect.com/science/article/pii/S0045790612000778 """ - if device == "gpu": - import cupy as cp # type: ignore + M, N = F.shape + pixel_radius = 1.5 + num_row = int(math.ceil(pixel_radius * up)) + num_col = num_row - xp = cp - else: - xp = np + col_freq = np.fft.ifftshift(np.arange(N)) - math.floor(N / 2) + row_freq = np.fft.ifftshift(np.arange(M)) - math.floor(M / 2) - M, N = F.shape - du = np.ceil(1.5 * up).astype(int) - row = np.arange(-du, du + 1) - col = np.arange(-du, du + 1) - r_shift = shift[0] - M // 2 - c_shift = shift[1] - N // 2 - - kern_row = np.exp( - -2j * np.pi / (M * up) * np.outer(row, xp.fft.ifftshift(xp.arange(M)) - M // 2 + r_shift) - ) - kern_col = np.exp( - -2j * np.pi / (N * up) * np.outer(xp.fft.ifftshift(xp.arange(N)) - N // 2 + c_shift, col) - ) - return xp.real(kern_row @ F @ kern_col) + row_coords = np.arange(num_row, dtype=float) - float(shift[0]) + col_coords = np.arange(num_col, dtype=float) - float(shift[1]) + + factor_row = -2j * math.pi / (M * float(up)) + factor_col = -2j * math.pi / (N * float(up)) + + row_kern = np.exp(factor_row * (row_coords[:, None] * row_freq[None, :])).astype(F.dtype) + col_kern = np.exp(factor_col * (col_freq[:, None] * col_coords[None, :])).astype(F.dtype) + + return (row_kern @ F @ col_kern).real + + +def _upsampled_correlation_numpy( + imageCorr: NDArray, + upsampleFactor: int, + xyShift: NDArray, +) -> NDArray: + xyShift = np.round(xyShift * float(upsampleFactor)) / float(upsampleFactor) + globalShift = math.floor(math.ceil(upsampleFactor * 1.5) / 2.0) + upsampleCenter = float(globalShift) - (float(upsampleFactor) * xyShift) + + im_up = dft_upsample(np.conj(imageCorr), upsampleFactor, (float(upsampleCenter[0]), float(upsampleCenter[1]))) + imageCorrUpsample = np.conj(im_up) + + flat_idx = int(np.argmax(imageCorrUpsample.real)) + r = flat_idx // imageCorrUpsample.shape[1] + c = flat_idx % imageCorrUpsample.shape[1] + + dx = 0.0 + dy = 0.0 + patch = imageCorrUpsample.real[r - 1 : r + 2, c - 1 : c + 2] + if patch.shape == (3, 3): + dx = _parabolic_peak(patch[:, 1]) + dy = _parabolic_peak(patch[1, :]) + + xySubShift = np.array([float(r), float(c)], dtype=float) - float(globalShift) + xyShift = xyShift + (xySubShift + np.array([dx, dy], dtype=float)) / float(upsampleFactor) + + return xyShift def cross_correlation_shift( @@ -56,7 +88,6 @@ def cross_correlation_shift( return_shifted_image: bool = False, fft_input: bool = False, fft_output: bool = False, - device: str = "cpu", ): """ Estimate subpixel shift between two 2D images using Fourier cross-correlation. @@ -68,98 +99,78 @@ def cross_correlation_shift( im : ndarray Image to align or its FFT if fft_input=True upsample_factor : int - Subpixel upsampling factor (must be > 1 for subpixel accuracy) - fft_input : bool - If True, assumes im_ref and im are already in Fourier space + Subpixel upsampling factor (torch-equivalent behavior): + - <= 2 : half-pixel refinement (parabolic, then rounded to nearest 0.5 px) + - > 2 : additional DFT upsample refinement + max_shift : float or None + Optional radial cutoff in pixel-shift units (keeps only shifts with |shift| <= max_shift) return_shifted_image : bool If True, return the shifted version of `im` aligned to `im_ref` - device : str - 'cpu' or 'gpu' (requires CuPy) + fft_input : bool + If True, assumes im_ref and im are already in Fourier space + fft_output : bool + If True and return_shifted_image=True, return the shifted image in Fourier space Returns ------- shifts : tuple of float (row_shift, col_shift) to align `im` to `im_ref` image_shifted : ndarray (optional) - Shifted image in real space, only returned if return_shifted_image=True + Shifted image in real space (or Fourier space if fft_output=True) """ - if device == "gpu": - import cupy as cp # type: ignore - - xp = cp - else: - xp = np + F_ref = np.asarray(im_ref) if fft_input else np.fft.fft2(np.asarray(im_ref)) + F_im = np.asarray(im) if fft_input else np.fft.fft2(np.asarray(im)) - # Fourier transforms - F_ref = im_ref if fft_input else xp.fft.fft2(im_ref) - F_im = im if fft_input else xp.fft.fft2(im) + cc = F_ref * np.conj(F_im) + cc_real = np.fft.ifft2(cc).real - # Correlation - cc = F_ref * xp.conj(F_im) - cc_real = xp.real(xp.fft.ifft2(cc)) + M, N = cc_real.shape if max_shift is not None: - x = np.fft.fftfreq(cc.shape[0], 1 / cc.shape[0]) - y = np.fft.fftfreq(cc.shape[1], 1 / cc.shape[1]) - mask = x[:, None] ** 2 + y[None, :] ** 2 >= max_shift**2 - cc_real[mask] = 0.0 + x = np.fft.fftfreq(M) * M + y = np.fft.fftfreq(N) * N + mask = x[:, None] ** 2 + y[None, :] ** 2 > float(max_shift) ** 2 + cc_real = cc_real.copy() + cc_real[mask] = -np.inf - # Coarse peak - peak = xp.unravel_index(xp.argmax(cc_real), cc_real.shape) - x0, y0 = peak + flat_idx = int(np.argmax(cc_real)) + x0 = flat_idx // N + y0 = flat_idx % N - # Parabolic refinement - x_inds = xp.mod(x0 + xp.arange(-1, 2), cc.shape[0]).astype(int) - y_inds = xp.mod(y0 + xp.arange(-1, 2), cc.shape[1]).astype(int) + x_inds = [((x0 + dx) % M) for dx in (-1, 0, 1)] + y_inds = [((y0 + dy) % N) for dy in (-1, 0, 1)] vx = cc_real[x_inds, y0] vy = cc_real[x0, y_inds] - def parabolic_peak(v): - return (v[2] - v[0]) / (4 * v[1] - 2 * v[2] - 2 * v[0]) + dx = _parabolic_peak(vx) + dy = _parabolic_peak(vy) - dx = parabolic_peak(vx) - dy = parabolic_peak(vy) + x0 = np.round((float(x0) + float(dx)) * 2.0) / 2.0 + y0 = np.round((float(y0) + float(dy)) * 2.0) / 2.0 - x0 = (x0 + dx) % cc.shape[0] - y0 = (y0 + dy) % cc.shape[1] - - if upsample_factor <= 1: - shifts = (x0, y0) - else: - # Local DFT upsampling + xy_shift = np.array([x0, y0], dtype=float) - local = dft_upsample(cc, upsample_factor, (x0, y0), device=device) - peak = np.unravel_index(xp.argmax(local), local.shape) - - try: - lx, ly = peak - icc = local[lx - 1 : lx + 2, ly - 1 : ly + 2] - if icc.shape == (3, 3): - dxf = parabolic_peak(icc[:, 1]) - dyf = parabolic_peak(icc[1, :]) - else: - raise ValueError("Subarray too close to edge") - except (IndexError, ValueError): - dxf = dyf = 0.0 - - shifts = np.array([x0, y0]) + (np.array(peak) - upsample_factor) / upsample_factor - shifts += np.array([dxf, dyf]) / upsample_factor + if upsample_factor > 2: + xy_shift = _upsampled_correlation_numpy(cc, int(upsample_factor), xy_shift) - shifts = (shifts + 0.5 * np.array(cc.shape)) % cc.shape - 0.5 * np.array(cc.shape) + shifts = np.empty(2, dtype=float) + shifts[0] = ((xy_shift[0] + M / 2) % M) - M / 2 + shifts[1] = ((xy_shift[1] + N / 2) % N) - N / 2 + shifts = (float(shifts[0]), float(shifts[1])) if not return_shifted_image: return shifts - # Fourier shift image (F_im assumed to be FFT) - kx = xp.fft.fftfreq(F_im.shape[0])[:, None] - ky = xp.fft.fftfreq(F_im.shape[1])[None, :] - phase_ramp = xp.exp(-2j * np.pi * (kx * shifts[0] + ky * shifts[1])) + kx = np.fft.fftfreq(F_im.shape[0])[:, None] + ky = np.fft.fftfreq(F_im.shape[1])[None, :] + phase_ramp = np.exp(-2j * np.pi * (kx * shifts[0] + ky * shifts[1])) F_im_shifted = F_im * phase_ramp + if fft_output: image_shifted = F_im_shifted else: - image_shifted = xp.real(xp.fft.ifft2(F_im_shifted)) + image_shifted = np.fft.ifft2(F_im_shifted).real return shifts, image_shifted @@ -176,7 +187,6 @@ def cross_correlation_shift_torch( xy_shift = align_images_fourier_torch(G1, G2, upsample_factor) - # convert to centered signed shifts as original code M, N = im_ref.shape dx = ((xy_shift[0] + M / 2) % M) - M / 2 dy = ((xy_shift[1] + N / 2) % N) - N / 2 @@ -198,12 +208,10 @@ def align_images_fourier_torch( cc = G1 * G2.conj() cc_real = torch.fft.ifft2(cc).real - # local max (integer) flat_idx = torch.argmax(cc_real) x0 = (flat_idx // cc_real.shape[1]).to(torch.long).item() y0 = (flat_idx % cc_real.shape[1]).to(torch.long).item() - # half pixel shifts: pick ±1 indices with wrap (mod) M, N = cc_real.shape x_inds = [((x0 + dx) % M) for dx in (-1, 0, 1)] y_inds = [((y0 + dy) % N) for dy in (-1, 0, 1)] @@ -211,14 +219,11 @@ def align_images_fourier_torch( vx = cc_real[x_inds, y0] vy = cc_real[x0, y_inds] - # parabolic half-pixel refine - # dx = (vx[2] - vx[0]) / (4*vx[1] - 2*vx[2] - 2*vx[0]) denom_x = 4.0 * vx[1] - 2.0 * vx[2] - 2.0 * vx[0] denom_y = 4.0 * vy[1] - 2.0 * vy[2] - 2.0 * vy[0] dx = (vx[2] - vx[0]) / denom_x if denom_x != 0 else torch.tensor(0.0, device=device) dy = (vy[2] - vy[0]) / denom_y if denom_y != 0 else torch.tensor(0.0, device=device) - # round to nearest half-pixel x0 = torch.round((x0 + dx) * 2.0) / 2.0 y0 = torch.round((y0 + dy) * 2.0) / 2.0 @@ -243,7 +248,6 @@ def upsampled_correlation_torch( xyShift: 2-element tensor (x,y) in image coords; must be half-pixel precision as described. Returns refined xyShift (tensor length 2). """ - assert upsampleFactor > 2 xyShift = torch.round(xyShift * float(upsampleFactor)) / float(upsampleFactor) @@ -254,28 +258,25 @@ def upsampled_correlation_torch( im_up = dftUpsample_torch(conj_input, upsampleFactor, upsampleCenter) imageCorrUpsample = im_up.conj() - # find maximum - # flatten argmax -> unravel to 2D flat_idx = torch.argmax(imageCorrUpsample.real) - # unravel_index xySubShift0 = (flat_idx // imageCorrUpsample.shape[1]).to(torch.long) xySubShift1 = (flat_idx % imageCorrUpsample.shape[1]).to(torch.long) xySubShift = torch.tensor([xySubShift0.item(), xySubShift1.item()]) - # parabolic subpixel refinement dx = 0.0 dy = 0.0 try: - # extract 3x3 patch around found peak r = xySubShift[0].item() c = xySubShift[1].item() patch = imageCorrUpsample.real[r - 1 : r + 2, c - 1 : c + 2] - # if patch is incomplete (near edge) this will raise / have wrong shape -> except if patch.shape == (3, 3): icc = patch - # dx corresponds to row direction (vertical axis) as in original code: - dx = (icc[2, 1] - icc[0, 1]) / (4.0 * icc[1, 1] - 2.0 * icc[2, 1] - 2.0 * icc[0, 1]) - dy = (icc[1, 2] - icc[1, 0]) / (4.0 * icc[1, 1] - 2.0 * icc[1, 2] - 2.0 * icc[1, 0]) + dx = (icc[2, 1] - icc[0, 1]) / ( + 4.0 * icc[1, 1] - 2.0 * icc[2, 1] - 2.0 * icc[0, 1] + ) + dy = (icc[1, 2] - icc[1, 0]) / ( + 4.0 * icc[1, 1] - 2.0 * icc[1, 2] - 2.0 * icc[1, 0] + ) dx = dx.item() dy = dy.item() else: @@ -283,7 +284,6 @@ def upsampled_correlation_torch( except Exception: dx, dy = 0.0, 0.0 - # convert xySubShift to zero-centered by subtracting globalShift xySubShift = xySubShift.to(dtype=torch.get_default_dtype()) xySubShift = xySubShift - globalShift.to(xySubShift.dtype) @@ -312,13 +312,9 @@ def dftUpsample_torch( numRow = int(math.ceil(pixelRadius * upsampleFactor)) numCol = numRow - # prepare the vectors exactly like the numpy version - # col: frequency indices (centered) for N col_freq = torch.fft.ifftshift(torch.arange(N, device=device)) - math.floor(N / 2) - # row: frequency indices (centered) for M row_freq = torch.fft.ifftshift(torch.arange(M, device=device)) - math.floor(M / 2) - # small upsample grid coordinates (integer positions in the UPSAMPLED GRID) col_coords = torch.arange(numCol, device=device, dtype=torch.get_default_dtype()) - float( xyShift[1] ) @@ -326,25 +322,18 @@ def dftUpsample_torch( xyShift[0] ) - # build kernels: note factor signs and denominators match original numpy code - # colKern: shape (N, numCol) factor_col = -2j * math.pi / (N * float(upsampleFactor)) - # outer(col_freq, col_coords) -> shape (N, numCol) colKern = torch.exp(factor_col * (col_freq.unsqueeze(1) * col_coords.unsqueeze(0))).to( imageCorr.dtype ) - # rowKern: shape (numRow, M) factor_row = -2j * math.pi / (M * float(upsampleFactor)) - # outer(row_coords, row_freq) -> shape (numRow, M) rowKern = torch.exp(factor_row * (row_coords.unsqueeze(1) * row_freq.unsqueeze(0))).to( imageCorr.dtype ) - # perform the small-matrix DFT: (numRow, M) @ (M, N) @ (N, numCol) -> (numRow, numCol) imageUpsample = rowKern @ imageCorr @ colKern - # original code took xp.real(...) before returning return imageUpsample.real @@ -362,32 +351,6 @@ def bilinear_kde( ) -> NDArray | tuple[NDArray, NDArray]: """ Compute a bilinear kernel density estimate (KDE) with smooth threshold masking. - - Parameters - ---------- - xa : NDArray - Vertical (row) coordinates of input points. - ya : NDArray - Horizontal (col) coordinates of input points. - values : NDArray - Weights for each (xa, ya) point. - output_shape : tuple of int - Output image shape (rows, cols). - kde_sigma : float - Standard deviation of Gaussian KDE smoothing. - pad_value : float, default = 1.0 - Value to return when KDE support is too low. - threshold : float, default = 1e-3 - Minimum counts_KDE value for trusting the output signal. - lowpass_filter : bool, optional - If True, apply sinc-based inverse filtering to deconvolve the kernel. - max_batch_size : int or None, optional - Max number of points to process in one batch. - - Returns - ------- - NDArray - The estimated KDE image with threshold-masked output. """ rows, cols = output_shape xF = np.floor(xa.ravel()).astype(int) @@ -417,14 +380,12 @@ def bilinear_kde( inds_1D, weights=weights * w[start:end], minlength=rows * cols ) - # Reshape to 2D and apply Gaussian KDE pix_count = pix_count.reshape(output_shape) pix_output = pix_output.reshape(output_shape) pix_count = gaussian_filter(pix_count, kde_sigma) pix_output = gaussian_filter(pix_output, kde_sigma) - # Final image weight = np.minimum(pix_count / threshold, 1.0) image = pad_value * (1.0 - weight) + weight * (pix_output / np.maximum(pix_count, 1e-8)) @@ -456,23 +417,7 @@ def bilinear_array_interpolation( ) -> NDArray: """ Bilinear sampling of values from an array and pixel positions. - - Parameters - ---------- - image: np.ndarray - Image array to sample from - xa: np.ndarray - Vertical interpolation sampling positions of image array in pixels - ya: np.ndarray - Horizontal interpolation sampling positions of image array in pixels - - Returns - ------- - values: np.ndarray - Bilinear interpolation values of array at (xa,ya) positions - """ - xF = np.floor(xa.ravel()).astype("int") yF = np.floor(ya.ravel()).astype("int") dx = xa.ravel() - xF @@ -498,10 +443,7 @@ def bilinear_array_interpolation( values[start:end] += raveled_image[inds_1D] * weights - values = np.reshape( - values, - xa.shape, - ) + values = np.reshape(values, xa.shape) return values @@ -513,20 +455,7 @@ def fourier_cropping( """ Crops a corner-centered FFT array to retain only the lowest frequencies, equivalent to a center crop on the fftshifted version. - - Parameters: - ----------- - corner_centered_array : ndarray - 2D array (typically result of np.fft.fft2) with corner-centered DC - crop_shape : tuple of int - (height, width) of the desired cropped array (could be odd or even depending on arr.shape) - - Returns: - -------- - cropped : ndarray - Cropped array containing only the lowest frequencies, still corner-centered. """ - H, W = corner_centered_array.shape crop_h, crop_w = crop_shape @@ -537,13 +466,9 @@ def fourier_cropping( result = np.zeros(crop_shape, dtype=corner_centered_array.dtype) - # Top-left result[:h1, :w1] = corner_centered_array[:h1, :w1] - # Top-right result[:h1, -w2:] = corner_centered_array[:h1, -w2:] - # Bottom-left result[-h2:, :w1] = corner_centered_array[-h2:, :w1] - # Bottom-right result[-h2:, -w2:] = corner_centered_array[-h2:, -w2:] return result @@ -557,22 +482,6 @@ def compute_fsc_from_halfsets( """ Compute radially averaged Fourier Shell Correlation (FSC) from two half-set reconstructions. - - Parameters - ---------- - halfset_recons : list[torch.Tensor] - Two statistically-independent reconstructions, using half the dataset. - sampling: tuple[float,float] - Reconstruction sampling in Angstroms. - epsilon: float, optional - Small number to avoid dividing by zero - - Returns - ------- - q_bins: NDarray - Spatial frequency bins - fsc : NDarray - Fourier shell correlation as function of spatial frequency """ r1, r2 = halfset_recons @@ -602,12 +511,10 @@ def compute_fsc_from_halfsets( w0 = 1.0 - d_ind w1 = d_ind - # Flatten arrays cross = cross.reshape(-1) p1 = p1.reshape(-1) p2 = p2.reshape(-1) - # Accumulate cross_b = torch.bincount(inds_f, weights=cross * w0, minlength=num_bins) + torch.bincount( inds_f + 1, weights=cross * w1, minlength=num_bins ) @@ -637,45 +544,14 @@ def compute_spectral_snr_from_halfsets( ): """ Compute spectral SNR from two half-set reconstructions using symmetric/antisymmetric decomposition. - - The method decomposes the Fourier transforms into: - - Symmetric: (F₁ + F₂)/2 → signal + correlated noise - - Antisymmetric: (F₁ - F₂)/2 → uncorrelated noise only - - SSNR(q) = sqrt(signal_power / noise_power) - - where: - - signal_power = (|symmetric|² - |antisymmetric|²)₊ - - noise_power = |antisymmetric|² - - Parameters - ---------- - halfset_recons : list[torch.Tensor] - Two statistically-independent reconstructions, using half the dataset. - sampling: tuple[float,float] - Reconstruction sampling in Angstroms. - total_dose: float - Total _normalized_ electron dose, e.g. in DirectPtychography this is ~self.num_bf - epsilon: float, optional - Small number to avoid dividing by zero - - Returns - ------- - q_bins: NDarray - Spatial frequency bins - ssnr : NDarray - Radially averaged spectral SNR as function of spatial frequency """ - # Compute Fourier transforms halfset_1, halfset_2 = halfset_recons F1 = torch.fft.fft2(halfset_1) F2 = torch.fft.fft2(halfset_2) - # Symmetric and antisymmetric decomposition symmetric = (F1 + F2) / 2 antisymmetric = (F1 - F2) / 2 - # Power spectra noise_power = antisymmetric.abs() total_power = symmetric.abs() signal_power = (total_power - noise_power).clamp_min(0) @@ -699,11 +575,9 @@ def compute_spectral_snr_from_halfsets( w0 = 1.0 - d_ind w1 = d_ind - # Flatten arrays signal = signal_power.reshape(-1) noise = noise_power.reshape(-1) - # Accumulate signal_b = torch.bincount(inds_f, weights=signal * w0, minlength=num_bins) + torch.bincount( inds_f + 1, weights=signal * w1, minlength=num_bins ) @@ -726,20 +600,6 @@ def radially_average_fourier_array( ): """ Radially average a corner-centered Fourier array. - - Parameters - ---------- - corner_centered_array : list[torch.Tensor] - Fourier array to average radially. - sampling: tuple[float,float] - Reconstruction sampling in Angstroms. - - Returns - ------- - q_bins: NDarray - Spatial frequency bins - array_1d : NDarray - Radially averaged Fourier array as function of spatial frequency """ device = corner_centered_array.device nx, ny = corner_centered_array.shape @@ -760,10 +620,8 @@ def radially_average_fourier_array( w0 = 1.0 - d_ind w1 = d_ind - # Flatten arrays array = corner_centered_array.reshape(-1) - # Accumulate array_b = torch.bincount(inds_f, weights=array * w0, minlength=num_bins) + torch.bincount( inds_f + 1, weights=array * w1, minlength=num_bins ) @@ -842,9 +700,7 @@ def add_edges(i1, i2): inc = _find_wrap(phi_f[i1], phi_f[i2]) rel = rel_f[i1] + rel_f[i2] - edges.append( # ty:ignore[possibly-missing-attribute] - torch.stack([i1, i2, rel, inc], dim=1) - ) + edges.append(torch.stack([i1, i2, rel, inc], dim=1)) if wrap_around: add_edges(idx.flatten(), torch.roll(idx, -1, 1).flatten()) @@ -856,7 +712,6 @@ def add_edges(i1, i2): edges = torch.cat(edges, dim=0) edges = edges[edges[:, 2].argsort()] - # return integer tensors only (CPU) return ( edges[:, 0].long(), edges[:, 1].long(), @@ -885,7 +740,6 @@ def union(self, x, y, inc_xy): if rx == ry: return - # phase(y) + oy + inc = phase(x) + ox delta = ox - oy - inc_xy if self.rank[rx] < self.rank[ry]: @@ -963,18 +817,6 @@ def _unwrap_phase_2d_torch_poisson( ): """ Least-squares / Poisson phase unwrapping with optional mask. - - Parameters - ---------- - phi_wrapped : (H, W) tensor - Wrapped phase in (-pi, pi], any device - mask : (H, W) bool tensor, optional - True = valid pixel - - Returns - ------- - phi_unwrapped : (H, W) tensor - Unwrapped phase (same device as input) """ device = phi_wrapped.device dtype = phi_wrapped.dtype @@ -1014,10 +856,10 @@ def _unwrap_phase_2d_torch_poisson( denom = kx**2 + ky**2 + regularization_lambda else: denom = kx**2 + ky**2 - denom[0, 0] = 1.0 # avoid divide by zero + denom[0, 0] = 1.0 phi_hat = -div_hat / denom - phi_hat[0, 0] = 0.0 # fix piston + phi_hat[0, 0] = 0.0 phi = torch.fft.ifftn(phi_hat).real @@ -1051,7 +893,6 @@ def unwrap_phase_2d_torch( ) - def rotate_image( im, rotation_deg: float, diff --git a/tests/core/utils/test_imaging_utils.py b/tests/core/utils/test_imaging_utils.py new file mode 100644 index 00000000..691756dd --- /dev/null +++ b/tests/core/utils/test_imaging_utils.py @@ -0,0 +1,75 @@ +""" +Tests for imaging utilities in quantem.core.utils.imaging_utils +""" + +import numpy as np +import pytest + +torch = pytest.importorskip("torch") + +from quantem.core.utils.imaging_utils import cross_correlation_shift, cross_correlation_shift_torch + + +@pytest.fixture +def spot_image(): + from scipy.ndimage import gaussian_filter + + im = np.zeros((64, 64), dtype=np.float64) + im[32, 32] = 1.0 + im = gaussian_filter(im, 2.0) + im /= np.max(im) + return im + + +def _fourier_shift_numpy(im: np.ndarray, shift_rc: tuple[float, float]) -> np.ndarray: + dr, dc = shift_rc + kr = np.fft.fftfreq(im.shape[0])[:, None] + kc = np.fft.fftfreq(im.shape[1])[None, :] + F = np.fft.fft2(im) + phase = np.exp(-2j * np.pi * (kr * dr + kc * dc)) + return np.fft.ifft2(F * phase).real + + +def _wrap_shift_rc(shift_rc: tuple[float, float], shape: tuple[int, int]) -> tuple[float, float]: + dr, dc = shift_rc + M, N = shape + dr = ((dr + M / 2) % M) - M / 2 + dc = ((dc + N / 2) % N) - N / 2 + return float(dr), float(dc) + + +@pytest.mark.parametrize( + "shift_true, upsample_factor, atol", + [ + ((5.0, -3.0), 1000, 1e-3), + ((-7.123, 1.789), 1000, 1e-3), + ], +) +def test_cross_correlation_shift_numpy_matches_expected(spot_image, shift_true, upsample_factor, atol): + im_ref = spot_image + im = _fourier_shift_numpy(im_ref, shift_true) + expected = _wrap_shift_rc((-shift_true[0], -shift_true[1]), im_ref.shape) + + meas = cross_correlation_shift(im_ref, im, upsample_factor=upsample_factor) + assert meas[0] == pytest.approx(expected[0], abs=atol) + assert meas[1] == pytest.approx(expected[1], abs=atol) + + +@pytest.mark.parametrize( + "shift_true, upsample_factor, atol", + [ + ((5.0, -3.0), 1000, 1e-3), + ((-7.123, 1.789), 1000, 1e-3), + ], +) +def test_cross_correlation_shift_torch_matches_expected(spot_image, shift_true, upsample_factor, atol): + im_ref = spot_image + im = _fourier_shift_numpy(im_ref, shift_true) + expected = _wrap_shift_rc((-shift_true[0], -shift_true[1]), im_ref.shape) + + t_ref = torch.from_numpy(im_ref) + t_im = torch.from_numpy(im) + meas = cross_correlation_shift_torch(t_ref, t_im, upsample_factor=upsample_factor).cpu().numpy() + + assert float(meas[0]) == pytest.approx(expected[0], abs=atol) + assert float(meas[1]) == pytest.approx(expected[1], abs=atol) From daa39e7ef045fcb0cffcf059848f9c55952d660b Mon Sep 17 00:00:00 2001 From: cophus Date: Sat, 31 Jan 2026 16:19:17 -0800 Subject: [PATCH 107/140] initial maped class commit --- src/quantem/diffraction/maped.py | 169 ++++++++++++++++++++++++++++++- 1 file changed, 164 insertions(+), 5 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index f301454e..ca14c92f 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -3,6 +3,7 @@ from typing import Any, Sequence import numpy as np +from scipy.signal.windows import tukey from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize @@ -34,7 +35,6 @@ def from_datasets(cls, datasets: Sequence[Dataset4dstem]) -> "MAPED": def preprocess( self, - *, plot_summary: bool = True, scale: float | Sequence[float] | None = None, **plot_kwargs: Any, @@ -76,12 +76,171 @@ def preprocess( self.im_bf.append(np.asarray(im_bf_arr)) if plot_summary: + tiles = [[(self.im_bf[i] / self.scales[i]), self.dp_mean[i]] for i in range(n)] + titles = [[f"{i} - Mean Bright Field", f"{i} - Mean Diffraction Pattern"] for i in range(n)] show_2d( - [ - [self.im_bf[i] / self.scales[i] for i in range(n)], - [self.dp_mean[i] for i in range(n)], - ], + tiles, + titles=titles, **plot_kwargs, ) return self + + + def diffraction_find_origin( + self, + origins=None, + sigma=None, + plot_origins: bool = True, + plot_indices=None, + ): + """ + Choose or automatically find the origin in diffraction space. + + Parameters + ---------- + origins + Optional manual origins. Can be: + - a single (row, col) tuple, applied to all datasets + - a list of (row, col) tuples of length n (one per dataset) + - a list of (row, col) tuples shorter than n, used for plot/inspection only (will error if not broadcastable) + sigma + Optional low-pass smoothing sigma (pixels) applied to each mean DP prior to peak finding. + plot_origins + If True, plot mean diffraction patterns with overlaid origin markers. + plot_indices + Optional indices to plot. If None, plots all datasets. + + Stores + ------ + self.diffraction_origins : np.ndarray + Array of shape (n, 2) with integer (row, col) origins. + """ + import numpy as _np + + try: + from scipy.ndimage import gaussian_filter as _gaussian_filter + except Exception: # pragma: no cover + _gaussian_filter = None + + n = len(self.datasets) + if not hasattr(self, "dp_mean"): + raise RuntimeError("Run preprocess() first so self.dp_mean exists.") + + if plot_indices is None: + plot_indices_list = list(range(n)) + else: + plot_indices_list = list(plot_indices) + for i in plot_indices_list: + if i < 0 or i >= n: + raise IndexError("plot_indices contains an out-of-range index.") + + if origins is None: + origins_arr = _np.zeros((n, 2), dtype=int) + for i in range(n): + dp = _np.asarray(self.dp_mean[i]) + if sigma is not None and float(sigma) > 0: + if _gaussian_filter is None: + raise ImportError("scipy is required for sigma smoothing (gaussian_filter).") + dp_use = _gaussian_filter(dp.astype(float, copy=False), float(sigma)) + else: + dp_use = dp + ind = int(_np.argmax(dp_use)) + r, c = _np.unravel_index(ind, dp_use.shape) + origins_arr[i, 0] = int(r) + origins_arr[i, 1] = int(c) + else: + if isinstance(origins, tuple) and len(origins) == 2: + origins_arr = _np.tile(_np.asarray(origins, dtype=int)[None, :], (n, 1)) + else: + origins_list = list(origins) + if len(origins_list) != n: + raise ValueError("origins must be a single (row,col) tuple or a list of length n.") + origins_arr = _np.asarray(origins_list, dtype=int) + if origins_arr.shape != (n, 2): + raise ValueError("origins must have shape (n, 2) after conversion.") + + self.diffraction_origins = origins_arr + + if plot_origins: + dp_tiles = [[_np.asarray(self.dp_mean[i]) for i in plot_indices_list]] + titles = [[f"{i} - Mean Diffraction Pattern" for i in plot_indices_list]] + fig, axs = show_2d(dp_tiles, titles=titles, returnfig=True, **{}) + if not isinstance(axs, (list, _np.ndarray)): + axs = [axs] + axs_flat = _np.ravel(axs) + for j, i in enumerate(plot_indices_list): + ax = axs_flat[j] + r, c = self.diffraction_origins[i] + ax.plot([c], [r], marker="+", color="red", markersize=16, markeredgewidth=2) + return fig, axs + + return self + + + def diffraction_align( + self, + edge_blend = 8.0, + padding = None, + weight_scale = 1/8, + plot_aligned = True, + linewidth = 2, + **kwargs, + ): + """ + Refine the diffraction space origins, set padding, align images + + """ + + # window function + from scipy.signal.windows import tukey + w = tukey(self.dp_mean[0].shape[0], alpha=2.0*edge_blend/self.dp_mean[0].shape[0])[:,None] * \ + tukey(self.dp_mean[0].shape[1], alpha=2.0*edge_blend/self.dp_mean[0].shape[1])[None,:] + + # coordinates + r = np.fft.fftfreq(self.dp_mean[0].shape[0],1/self.dp_mean[0].shape[0])[:,None] + c = np.fft.fftfreq(self.dp_mean[0].shape[1],1/self.dp_mean[0].shape[1])[None,:] + + # init + shifts = np.zeros((len(self.dp_mean),2)) + + # correlation alignment + G_ref = np.fft.fft2(w * self.dp_mean[0]) + xy0 = self.diffraction_origins[0] + for ind in range(1,2): + G = np.conj(np.fft.fft2(w * self.dp_mean[ind])) + xy = self.diffraction_origins[ind] + + dr2 = (r - xy0[0] + xy[0])**2 \ + + (c - xy0[1] + xy[1])**2 + im_weight = np.clip(1 - np.sqrt(dr2)/np.mean(self.dp_mean[0].shape)/weight_scale, 0.0, 1.0) + im_weight = np.sin(im_weight*np.pi/2)**2 + + im_corr = np.real(np.fft.ifft2(G_ref * G)) * im_weight + + + + if plot_aligned: + show_2d( + np.fft.fftshift(im_corr), + norm = { + 'upper_quantile':1.0, + }, + **kwargs, + ) + + + def real_space_align( + self + ): + pass + + + + def merge_datasets( + self + ): + pass + + + \ No newline at end of file From ffc46ca70b53182d81a6d2596e0bb1989fa01459 Mon Sep 17 00:00:00 2001 From: cophus Date: Sat, 31 Jan 2026 17:20:00 -0800 Subject: [PATCH 108/140] Updating with weighted correlation --- src/quantem/core/utils/imaging_utils.py | 130 ++++++++++++++++++++++++ src/quantem/diffraction/maped.py | 21 +++- tests/core/utils/test_imaging_utils.py | 56 +++++++++- 3 files changed, 204 insertions(+), 3 deletions(-) diff --git a/src/quantem/core/utils/imaging_utils.py b/src/quantem/core/utils/imaging_utils.py index 3004c7fd..5cbfdfbc 100644 --- a/src/quantem/core/utils/imaging_utils.py +++ b/src/quantem/core/utils/imaging_utils.py @@ -337,6 +337,136 @@ def dftUpsample_torch( return imageUpsample.real +def weighted_cross_correlation_shift( + im_ref=None, + im=None, + *, + cc=None, + weight_real=None, + upsample_factor: int = 1, + max_shift=None, + fft_input: bool = False, + return_shifted: bool = False, + shifted_output: str = "real", +): + """ + Weighted peak selection + DFT subpixel refinement for Fourier cross-correlation. + + You can provide either: + - im_ref and im (real-space images, or Fourier-domain if fft_input=True), OR + - cc (the Fourier-domain cross-spectrum), where cc = F_ref * conj(F_im) + + The weight is applied ONLY in real-space correlation to choose the peak location, + but the subpixel refinement uses the true (unweighted) cross-spectrum `cc`. + + Parameters + ---------- + im_ref, im : ndarray or None + Input images (real space) or their FFTs (if fft_input=True). + cc : ndarray or None + Fourier-domain cross-spectrum cc = F_ref * conj(F_im). If provided, im_ref/im are ignored. + weight_real : ndarray or None + Real-space weight image (same shape as correlation). Used only for peak selection. + If None, peak selection is unweighted. + upsample_factor : int + <= 2: half-pixel refinement (parabolic then rounded to nearest 0.5 px) + > 2 : additional DFT upsample refinement via _upsampled_correlation_numpy + max_shift : float or None + Optional radial cutoff (in pixels) applied to the (weighted) real correlation during peak pick. + fft_input : bool + If True, im_ref and im are already Fourier-domain arrays. + return_shifted : bool + If True, also return shifted version of `im` (or its FFT) aligned to `im_ref`. + Requires im to be provided (or fft_input=True with im as FFT). If only cc is provided, + shifted output is unavailable. + shifted_output : {"real","fft"} + Output type for the shifted image. + + Returns + ------- + shift_rc : tuple[float, float] + (d_row, d_col) shift to apply to `im` to align it to `im_ref`. + shifted : ndarray (optional) + Shifted image (real) or FFT (corner-centered) depending on shifted_output. + """ + import numpy as np + + from quantem.core.utils.imaging_utils import _parabolic_peak, _upsampled_correlation_numpy + + if cc is None: + if im_ref is None or im is None: + raise ValueError("Provide either `cc` or both `im_ref` and `im`.") + F_ref = np.asarray(im_ref) if fft_input else np.fft.fft2(np.asarray(im_ref)) + F_im = np.asarray(im) if fft_input else np.fft.fft2(np.asarray(im)) + cc = F_ref * np.conj(F_im) + else: + cc = np.asarray(cc) + F_im = None + + cc_real = np.fft.ifft2(cc).real + M, N = cc_real.shape + + if weight_real is not None: + w = np.asarray(weight_real) + if w.shape != cc_real.shape: + raise ValueError(f"weight_real.shape={w.shape} must match correlation shape {cc_real.shape}.") + cc_pick = cc_real * w + else: + cc_pick = cc_real + + if max_shift is not None: + x = np.fft.fftfreq(M) * M + y = np.fft.fftfreq(N) * N + mask = x[:, None] ** 2 + y[None, :] ** 2 > float(max_shift) ** 2 + cc_pick = cc_pick.copy() + cc_pick[mask] = -np.inf + + flat_idx = int(np.argmax(cc_pick)) + x0 = flat_idx // N + y0 = flat_idx % N + + x_inds = [((x0 + dx) % M) for dx in (-1, 0, 1)] + y_inds = [((y0 + dy) % N) for dy in (-1, 0, 1)] + vx = cc_pick[x_inds, y0] + vy = cc_pick[x0, y_inds] + + dx = _parabolic_peak(vx) + dy = _parabolic_peak(vy) + + x0 = np.round((float(x0) + float(dx)) * 2.0) / 2.0 + y0 = np.round((float(y0) + float(dy)) * 2.0) / 2.0 + xy_shift = np.array([x0, y0], dtype=float) + + if upsample_factor > 2: + xy_shift = _upsampled_correlation_numpy(cc, int(upsample_factor), xy_shift) + + dr = ((xy_shift[0] + M / 2) % M) - M / 2 + dc = ((xy_shift[1] + N / 2) % N) - N / 2 + shift_rc = (float(dr), float(dc)) + + if not return_shifted: + return shift_rc + + if im is None: + raise ValueError("return_shifted=True requires `im` (or its FFT via fft_input=True).") + + if F_im is None: + F_im = np.asarray(im) if fft_input else np.fft.fft2(np.asarray(im)) + + kr = np.fft.fftfreq(M)[:, None] + kc = np.fft.fftfreq(N)[None, :] + phase_ramp = np.exp(-2j * np.pi * (kr * shift_rc[0] + kc * shift_rc[1])) + F_im_shifted = F_im * phase_ramp + + out_mode = str(shifted_output).lower() + if out_mode in {"fft", "fourier"}: + return shift_rc, F_im_shifted + if out_mode in {"real", "image"}: + return shift_rc, np.fft.ifft2(F_im_shifted).real + + raise ValueError("shifted_output must be 'real' or 'fft'.") + + def bilinear_kde( xa: NDArray, ya: NDArray, diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index ca14c92f..a6b21d5b 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -8,6 +8,10 @@ from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize from quantem.core.visualization import show_2d +# from quantem.core.utils.imaging_utils import cross_correlation_shift +# from quantem.core.utils.imaging_utils import dft_upsample +# from quantem.core.utils.imaging_utils import correlation_peak_shift_from_real +from quantem.core.utils.imaging_utils import cross_correlation_shift class MAPED(AutoSerialize): @@ -216,8 +220,23 @@ def diffraction_align( im_weight = np.clip(1 - np.sqrt(dr2)/np.mean(self.dp_mean[0].shape)/weight_scale, 0.0, 1.0) im_weight = np.sin(im_weight*np.pi/2)**2 - im_corr = np.real(np.fft.ifft2(G_ref * G)) * im_weight + # im_corr = np.real(np.fft.ifft2(G_ref * G)) * im_weight + # cc_weighted = + cc = G_ref * G + cc_weighted = np.fft.fft2(np.fft.ifft2(cc)) * im_weight + + + shift_rc = cross_correlation_shift( + cc_weighted, + np.ones_like(cc_weighted), # identity: cc = cc_weighted * conj(1) = cc_weighted + fft_input=True, # treat inputs as Fourier-domain + upsample_factor=100, # or whatever you want + ) + + shift = correlation_peak_shift_from_real(im_corr, upsample_factor=100) + + print(shift) if plot_aligned: diff --git a/tests/core/utils/test_imaging_utils.py b/tests/core/utils/test_imaging_utils.py index 691756dd..bc3989d6 100644 --- a/tests/core/utils/test_imaging_utils.py +++ b/tests/core/utils/test_imaging_utils.py @@ -3,16 +3,16 @@ """ import numpy as np +from scipy.ndimage import gaussian_filter import pytest torch = pytest.importorskip("torch") -from quantem.core.utils.imaging_utils import cross_correlation_shift, cross_correlation_shift_torch +from quantem.core.utils.imaging_utils import cross_correlation_shift, cross_correlation_shift_torch, weighted_cross_correlation_shift @pytest.fixture def spot_image(): - from scipy.ndimage import gaussian_filter im = np.zeros((64, 64), dtype=np.float64) im[32, 32] = 1.0 @@ -73,3 +73,55 @@ def test_cross_correlation_shift_torch_matches_expected(spot_image, shift_true, assert float(meas[0]) == pytest.approx(expected[0], abs=atol) assert float(meas[1]) == pytest.approx(expected[1], abs=atol) + +import numpy as np +import pytest + +from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift + + +@pytest.fixture +def peak_grid_images(): + im_ref = np.zeros((80, 80), dtype=float) + im = np.zeros_like(im_ref) + + r_ref = np.array([17, 27, 37, 47], dtype=int) + r_im = np.array([27, 37, 47, 57], dtype=int) # shifted +10 rows + c = np.array([17, 27, 37, 47], dtype=int) + + for rr in r_ref: + for cc in c: + im_ref[rr, cc] = 1.0 + + for rr in r_im: + for cc in c: + im[rr, cc] = 1.0 + + im_ref[37,27] = 3.0 + im[27,27] = 3.0 + + im_ref = gaussian_filter(im_ref,1.0) + im = gaussian_filter(im,1.0) + + # Smooth wrapped radial weight centered at 0 shift + M, N = im_ref.shape + fr = np.fft.fftfreq(M) * M + fc = np.fft.fftfreq(N) * N + dr2 = fr[:, None] ** 2 + fc[None, :] ** 2 + + sigma = 3.0 + weight = np.exp(dr2 / (-2.0*sigma**2)) + + return im_ref, im, weight + + +def test_weighted_cross_correlation_shift_unweighted_prefers_full_overlap(peak_grid_images): + im_ref, im, weight = peak_grid_images + shift = weighted_cross_correlation_shift(im_ref, im, upsample_factor=1000) + assert np.allclose(shift, (-10.0, 0.0), atol=1e-3) + + +def test_weighted_cross_correlation_shift_weighted_prefers_near_zero(peak_grid_images): + im_ref, im, weight = peak_grid_images + shift = weighted_cross_correlation_shift(im_ref, im, weight_real=weight, upsample_factor=1000) + assert np.allclose(shift, (0.0, 0.0), atol=1e-3) From 072384d43a911b411f0100b437b05c1814b9edb4 Mon Sep 17 00:00:00 2001 From: cophus Date: Sun, 1 Feb 2026 16:53:38 -0800 Subject: [PATCH 109/140] maped output --- src/quantem/core/utils/imaging_utils.py | 54 +-- src/quantem/diffraction/maped.py | 541 ++++++++++++++++++++++-- 2 files changed, 521 insertions(+), 74 deletions(-) diff --git a/src/quantem/core/utils/imaging_utils.py b/src/quantem/core/utils/imaging_utils.py index 5cbfdfbc..e94a646c 100644 --- a/src/quantem/core/utils/imaging_utils.py +++ b/src/quantem/core/utils/imaging_utils.py @@ -346,53 +346,27 @@ def weighted_cross_correlation_shift( upsample_factor: int = 1, max_shift=None, fft_input: bool = False, - return_shifted: bool = False, - shifted_output: str = "real", + fft_output: bool = False, + return_shifted_image: bool = False, ): """ Weighted peak selection + DFT subpixel refinement for Fourier cross-correlation. - You can provide either: + Provide either: - im_ref and im (real-space images, or Fourier-domain if fft_input=True), OR - cc (the Fourier-domain cross-spectrum), where cc = F_ref * conj(F_im) The weight is applied ONLY in real-space correlation to choose the peak location, but the subpixel refinement uses the true (unweighted) cross-spectrum `cc`. - Parameters - ---------- - im_ref, im : ndarray or None - Input images (real space) or their FFTs (if fft_input=True). - cc : ndarray or None - Fourier-domain cross-spectrum cc = F_ref * conj(F_im). If provided, im_ref/im are ignored. - weight_real : ndarray or None - Real-space weight image (same shape as correlation). Used only for peak selection. - If None, peak selection is unweighted. - upsample_factor : int - <= 2: half-pixel refinement (parabolic then rounded to nearest 0.5 px) - > 2 : additional DFT upsample refinement via _upsampled_correlation_numpy - max_shift : float or None - Optional radial cutoff (in pixels) applied to the (weighted) real correlation during peak pick. - fft_input : bool - If True, im_ref and im are already Fourier-domain arrays. - return_shifted : bool - If True, also return shifted version of `im` (or its FFT) aligned to `im_ref`. - Requires im to be provided (or fft_input=True with im as FFT). If only cc is provided, - shifted output is unavailable. - shifted_output : {"real","fft"} - Output type for the shifted image. - Returns ------- shift_rc : tuple[float, float] (d_row, d_col) shift to apply to `im` to align it to `im_ref`. shifted : ndarray (optional) - Shifted image (real) or FFT (corner-centered) depending on shifted_output. + If return_shifted=True: shifted image. If fft_output=True returns FFT (corner-centered), + else returns real-space image. """ - import numpy as np - - from quantem.core.utils.imaging_utils import _parabolic_peak, _upsampled_correlation_numpy - if cc is None: if im_ref is None or im is None: raise ValueError("Provide either `cc` or both `im_ref` and `im`.") @@ -415,9 +389,9 @@ def weighted_cross_correlation_shift( cc_pick = cc_real if max_shift is not None: - x = np.fft.fftfreq(M) * M - y = np.fft.fftfreq(N) * N - mask = x[:, None] ** 2 + y[None, :] ** 2 > float(max_shift) ** 2 + fr = np.fft.fftfreq(M) * M + fc = np.fft.fftfreq(N) * N + mask = fr[:, None] ** 2 + fc[None, :] ** 2 > float(max_shift) ** 2 cc_pick = cc_pick.copy() cc_pick[mask] = -np.inf @@ -444,11 +418,11 @@ def weighted_cross_correlation_shift( dc = ((xy_shift[1] + N / 2) % N) - N / 2 shift_rc = (float(dr), float(dc)) - if not return_shifted: + if not return_shifted_image: return shift_rc if im is None: - raise ValueError("return_shifted=True requires `im` (or its FFT via fft_input=True).") + raise ValueError("return_shifted_image=True requires `im` (or its FFT via fft_input=True).") if F_im is None: F_im = np.asarray(im) if fft_input else np.fft.fft2(np.asarray(im)) @@ -458,13 +432,9 @@ def weighted_cross_correlation_shift( phase_ramp = np.exp(-2j * np.pi * (kr * shift_rc[0] + kc * shift_rc[1])) F_im_shifted = F_im * phase_ramp - out_mode = str(shifted_output).lower() - if out_mode in {"fft", "fourier"}: + if fft_output: return shift_rc, F_im_shifted - if out_mode in {"real", "image"}: - return shift_rc, np.fft.ifft2(F_im_shifted).real - - raise ValueError("shifted_output must be 'real' or 'fft'.") + return shift_rc, np.fft.ifft2(F_im_shifted).real def bilinear_kde( diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index a6b21d5b..afb1fc0c 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -8,10 +8,7 @@ from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize from quantem.core.visualization import show_2d -# from quantem.core.utils.imaging_utils import cross_correlation_shift -# from quantem.core.utils.imaging_utils import dft_upsample -# from quantem.core.utils.imaging_utils import correlation_peak_shift_from_real -from quantem.core.utils.imaging_utils import cross_correlation_shift +from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift class MAPED(AutoSerialize): @@ -184,8 +181,10 @@ def diffraction_find_origin( def diffraction_align( self, - edge_blend = 8.0, + edge_blend = 16.0, padding = None, + pad_val = 'min', + upsample_factor = 100, weight_scale = 1/8, plot_aligned = True, linewidth = 2, @@ -206,13 +205,13 @@ def diffraction_align( c = np.fft.fftfreq(self.dp_mean[0].shape[1],1/self.dp_mean[0].shape[1])[None,:] # init - shifts = np.zeros((len(self.dp_mean),2)) + self.diffraction_shifts = np.zeros((len(self.dp_mean),2)) # correlation alignment G_ref = np.fft.fft2(w * self.dp_mean[0]) xy0 = self.diffraction_origins[0] - for ind in range(1,2): - G = np.conj(np.fft.fft2(w * self.dp_mean[ind])) + for ind in range(1,len(self.dp_mean)): + G = np.fft.fft2(w * self.dp_mean[ind]) xy = self.diffraction_origins[ind] dr2 = (r - xy0[0] + xy[0])**2 \ @@ -220,46 +219,524 @@ def diffraction_align( im_weight = np.clip(1 - np.sqrt(dr2)/np.mean(self.dp_mean[0].shape)/weight_scale, 0.0, 1.0) im_weight = np.sin(im_weight*np.pi/2)**2 - # im_corr = np.real(np.fft.ifft2(G_ref * G)) * im_weight - # cc_weighted = - - cc = G_ref * G - cc_weighted = np.fft.fft2(np.fft.ifft2(cc)) * im_weight - - - shift_rc = cross_correlation_shift( - cc_weighted, - np.ones_like(cc_weighted), # identity: cc = cc_weighted * conj(1) = cc_weighted - fft_input=True, # treat inputs as Fourier-domain - upsample_factor=100, # or whatever you want + shift, G_shift = weighted_cross_correlation_shift( + im_ref=G_ref, + im=G, + weight_real=im_weight*0+1.0, + upsample_factor = upsample_factor, + fft_input = True, + fft_output = True, + return_shifted_image = True, ) + self.diffraction_shifts[ind,:] = shift - shift = correlation_peak_shift_from_real(im_corr, upsample_factor=100) + # update reference + G_ref = G_ref*(ind/(ind+1)) + G_shift/(ind+1) - print(shift) + # Center shifts + self.diffraction_shifts -= np.mean(self.diffraction_shifts,axis=0)[None,:] + # Generate output image if plot_aligned: + im_aligned = shift_images( + images = self.dp_mean, + shifts_rc = self.diffraction_shifts, + edge_blend = edge_blend, + padding = padding, + pad_val = pad_val, + ) show_2d( - np.fft.fftshift(im_corr), - norm = { - 'upper_quantile':1.0, - }, + im_aligned, **kwargs, ) def real_space_align( - self + self, + num_images=None, + num_iter: int = 3, + edge_blend: float = 1.0, + padding=None, + pad_val: str | float = "median", + upsample_factor: int = 100, + max_shift=None, + shift_method: str = "bilinear", + edge_filter: bool = True, + edge_sigma: float = 2.0, + hanning_filter: bool = False, + plot_aligned: bool = True, + **kwargs, ): - pass + import numpy as np + from scipy.ndimage import gaussian_filter, shift as ndi_shift + from scipy.signal import convolve2d + from scipy.signal.windows import tukey + + from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift + from quantem.core.visualization import show_2d + + if not hasattr(self, "im_bf"): + raise RuntimeError("Run preprocess() first so self.im_bf exists.") + if len(self.im_bf) == 0: + raise RuntimeError("No images found in self.im_bf.") + + H, W = self.im_bf[0].shape + for im in self.im_bf: + if im.shape != (H, W): + raise ValueError("all self.im_bf images must have the same shape") + + n_total = len(self.im_bf) + if num_images is None: + n = n_total + else: + n = int(num_images) + if n <= 0: + raise ValueError("num_images must be positive") + n = min(n, n_total) + + if int(num_iter) < 1: + raise ValueError("num_iter must be >= 1") + + if max_shift is not None: + pad_cc = int(np.ceil(float(max_shift))) + 4 + else: + pad_cc = int(np.ceil(float(edge_blend))) + 4 + + Hp = H + 2 * pad_cc + Wp = W + 2 * pad_cc + r0 = pad_cc + c0 = pad_cc + + w_h = np.ones((H, W), dtype=float) + if hanning_filter: + w_h = np.hanning(H)[:, None] * np.hanning(W)[None, :] + w_h_pad = np.zeros((Hp, Wp), dtype=float) + w_h_pad[r0 : r0 + H, c0 : c0 + W] = w_h + w_h_sum = float(np.sum(w_h_pad)) + if w_h_sum <= 0: + raise RuntimeError("hanning window sum is zero") + + wx = None + if edge_filter: + wx = np.array( + [ + [-1.0, -2.0, -1.0], + [ 0.0, 0.0, 0.0], + [ 1.0, 2.0, 1.0], + ], + dtype=float, + ) + + base_pad = np.zeros((n, Hp, Wp), dtype=float) + for i in range(n): + im0 = np.asarray(self.im_bf[i], dtype=float) + + if edge_filter: + gx = convolve2d(im0, wx, mode="same", boundary="symm") + gy = convolve2d(im0, wx.T, mode="same", boundary="symm") + gx = gaussian_filter(gx, float(edge_sigma), mode="nearest") + gy = gaussian_filter(gy, float(edge_sigma), mode="nearest") + im_use = np.sqrt(gx * gx + gy * gy) + else: + im_use = im0 + + base_pad[i, r0 : r0 + H, c0 : c0 + W] = im_use + + shifts = np.zeros((n, 2), dtype=float) + + for _ in range(int(num_iter)): + G_list = np.empty((n, Hp, Wp), dtype=np.complex128) + + for i in range(n): + im_a = ndi_shift( + base_pad[i], + shift=(float(shifts[i, 0]), float(shifts[i, 1])), + order=1, + mode="constant", + cval=0.0, + prefilter=False, + ) + im_mean = float(np.sum(im_a * w_h_pad) / w_h_sum) + im_win = (im_a - im_mean) * w_h_pad + G_list[i] = np.fft.fft2(im_win) + + G_ref = np.mean(G_list, axis=0) + + for i in range(1, n): + drc = weighted_cross_correlation_shift( + im_ref=G_ref, + im=G_list[i], + weight_real=None, + upsample_factor=int(upsample_factor), + max_shift=max_shift, + fft_input=True, + fft_output=False, + return_shifted_image=False, + ) + shifts[i, 0] += float(drc[0]) + shifts[i, 1] += float(drc[1]) + + shifts -= shifts[0][None, :] + + shifts -= np.mean(shifts, axis=0)[None, :] + + self.real_space_shifts = np.zeros((n_total, 2), dtype=float) + self.real_space_shifts[:n, :] = shifts + + if plot_aligned: + im_aligned = shift_images( + images=self.im_bf[:n], + shifts_rc=self.real_space_shifts[:n, :], + edge_blend=float(edge_blend), + padding=padding, + pad_val=pad_val, + shift_method=str(shift_method), + ) + show_2d(im_aligned, **kwargs) + + return self - def merge_datasets( - self + self, + real_space_padding=0, + real_space_edge_blend=1.0, + diffraction_padding=0, + diffraction_edge_blend=0.0, + diffraction_pad_val="min", + shift_method: str = "bilinear", + plot_result: bool = True, + **kwargs, ): - pass + import numpy as np + from scipy.ndimage import shift as ndi_shift + from scipy.signal.windows import tukey + from tqdm import tqdm + + if not hasattr(self, "real_space_shifts"): + raise RuntimeError("Run real_space_align() first so self.real_space_shifts exists.") + if not hasattr(self, "diffraction_shifts"): + raise RuntimeError("Run diffraction_align() first so self.diffraction_shifts exists.") + + n = len(self.datasets) + if n == 0: + raise RuntimeError("No datasets found in self.datasets.") + + arrays = [np.asarray(d.array, dtype=float) for d in self.datasets] + shape0 = arrays[0].shape + if len(shape0) != 4: + raise ValueError("Expected Dataset4dstem arrays with shape (R, C, H, W).") + Rs, Cs, H, W = shape0 + for a in arrays: + if a.shape != (Rs, Cs, H, W): + raise ValueError("All datasets must have the same shape (R, C, H, W).") + + rs_shifts = np.asarray(self.real_space_shifts, dtype=float) + dp_shifts = np.asarray(self.diffraction_shifts, dtype=float) + if rs_shifts.shape != (n, 2): + raise ValueError("self.real_space_shifts must have shape (n, 2).") + if dp_shifts.shape != (n, 2): + raise ValueError("self.diffraction_shifts must have shape (n, 2).") + + real_space_padding = int(real_space_padding) + if real_space_padding < 0: + raise ValueError("real_space_padding must be >= 0.") + + method = str(shift_method).strip().lower() + if method not in {"bilinear", "fourier"}: + raise ValueError("shift_method must be 'bilinear' or 'fourier'.") + + # Real-space taper window (used to weight contributions) + alpha_r = min(1.0, 2.0 * float(real_space_edge_blend) / float(Rs)) if real_space_edge_blend > 0 else 0.0 + alpha_c = min(1.0, 2.0 * float(real_space_edge_blend) / float(Cs)) if real_space_edge_blend > 0 else 0.0 + w_rs = tukey(Rs, alpha=alpha_r)[:, None] * tukey(Cs, alpha=alpha_c)[None, :] + w_rs = w_rs.astype(float, copy=False) + + # Diffraction padding (must be large enough to prevent wrap for Fourier shifts) + diffraction_padding = int(diffraction_padding) + if diffraction_padding < 0: + raise ValueError("diffraction_padding must be >= 0.") + max_abs_dp = float(np.max(np.abs(dp_shifts))) if dp_shifts.size else 0.0 + pad_dp_min = int(np.ceil(max_abs_dp)) + 2 + pad_dp = max(diffraction_padding, pad_dp_min) + + Hp = H + 2 * pad_dp + Wp = W + 2 * pad_dp + rp0 = pad_dp + cp0 = pad_dp + + # Diffraction taper window + alpha_hr = min(1.0, 2.0 * float(diffraction_edge_blend) / float(H)) if diffraction_edge_blend > 0 else 0.0 + alpha_hc = min(1.0, 2.0 * float(diffraction_edge_blend) / float(W)) if diffraction_edge_blend > 0 else 0.0 + w_dp = tukey(H, alpha=alpha_hr)[:, None] * tukey(W, alpha=alpha_hc)[None, :] + w_dp = w_dp.astype(float, copy=False) + + # Padded diffraction window (unshifted) + w_dp_pad = np.zeros((Hp, Wp)) + w_dp_pad[rp0 : rp0 + H, cp0 : cp0 + W] = w_dp + + # Pad value in diffraction space (computed from dp_means for speed) + if isinstance(diffraction_pad_val, str): + s = diffraction_pad_val.strip().lower() + dp_means = [np.mean(a, axis=(0, 1)) for a in arrays] + v = np.stack(dp_means, axis=0).reshape(-1) + if s == "min": + pad_val_dp = float(np.min(v)) + elif s == "max": + pad_val_dp = float(np.max(v)) + elif s == "mean": + pad_val_dp = float(np.mean(v)) + elif s == "median": + pad_val_dp = float(np.median(v)) + else: + raise ValueError("diffraction_pad_val must be a float or one of {'min','max','mean','median'}.") + else: + pad_val_dp = float(diffraction_pad_val) + + # Precompute diffraction window shifts per dataset + if method == "fourier": + kr = np.fft.fftfreq(Hp)[:, None] + kc = np.fft.fftfreq(Wp)[None, :] + ramps = [ + np.exp(-2j * np.pi * (kr * float(dp_shifts[i, 0]) + kc * float(dp_shifts[i, 1]))) + for i in range(n) + ] + wdp_shifted = np.empty((n, Hp, Wp)) + Fw0 = np.fft.fft2(w_dp_pad) + for i in range(n): + wtmp = np.fft.ifft2(Fw0 * ramps[i]).real + wtmp = np.clip(wtmp, 0.0, 1.0) + wdp_shifted[i] = wtmp + else: + wdp_shifted = np.empty((n, Hp, Wp)) + for i in range(n): + wtmp = ndi_shift( + w_dp_pad, + shift=(float(dp_shifts[i, 0]), float(dp_shifts[i, 1])), + order=1, + mode="constant", + cval=0.0, + prefilter=False, + ) + wtmp = np.clip(wtmp, 0.0, 1.0) + wdp_shifted[i] = wtmp + + # Edge blend weight for pad value (diffraction space) + edge_w_dp = 1.0 - np.clip(np.max(wdp_shifted, axis=0), 0.0, 1.0) + + Rout = Rs + 2 * real_space_padding + Cout = Cs + 2 * real_space_padding + merged = np.zeros((Rout, Cout, Hp, Wp)) + + dp_local = np.empty((H, W)) + dp_pad = np.zeros((Hp, Wp)) + dp_shifted_tmp = np.empty((Hp, Wp)) + num_tmp = np.zeros((Hp, Wp)) + den_tmp = np.zeros((Hp, Wp)) + out_tmp = np.empty((Hp, Wp)) + + for ro in tqdm(range(Rout), desc="Merging (rows)"): + r_base = float(ro - real_space_padding) + for co in range(Cout): + c_base = float(co - real_space_padding) + + num_tmp.fill(0.0) + den_tmp.fill(0.0) + max_wi = 0.0 + + for i in range(n): + r_in = r_base - float(rs_shifts[i, 0]) + c_in = c_base - float(rs_shifts[i, 1]) + + r0 = int(np.floor(r_in)) + c0 = int(np.floor(c_in)) + if r0 < 0 or r0 >= Rs - 1 or c0 < 0 or c0 >= Cs - 1: + continue + + dr = float(r_in - r0) + dc = float(c_in - c0) + + w00 = (1.0 - dr) * (1.0 - dc) + w10 = dr * (1.0 - dc) + w01 = (1.0 - dr) * dc + w11 = dr * dc + + wi = ( + w00 * w_rs[r0, c0] + + w10 * w_rs[r0 + 1, c0] + + w01 * w_rs[r0, c0 + 1] + + w11 * w_rs[r0 + 1, c0 + 1] + ) + if wi <= 0.0: + continue + if wi > max_wi: + max_wi = wi + + a = arrays[i] + dp_local[:] = ( + w00 * a[r0, c0] + + w10 * a[r0 + 1, c0] + + w01 * a[r0, c0 + 1] + + w11 * a[r0 + 1, c0 + 1] + ) + + dp_pad.fill(0.0) + dp_pad[rp0 : rp0 + H, cp0 : cp0 + W] = dp_local * w_dp + + if method == "fourier": + dp_shifted_tmp[:] = np.fft.ifft2(np.fft.fft2(dp_pad) * ramps[i]).real + else: + dp_shifted_tmp[:] = ndi_shift( + dp_pad, + shift=(float(dp_shifts[i, 0]), float(dp_shifts[i, 1])), + order=1, + mode="constant", + cval=0.0, + prefilter=False, + ) + + num_tmp += wi * dp_shifted_tmp + den_tmp += wi * wdp_shifted[i] + + if max_wi <= 0.0: + merged[ro, co] = 0.0 + continue + + num = num_tmp + edge_w_dp * pad_val_dp + den = den_tmp + edge_w_dp + + np.divide(num, den, out=out_tmp, where=(den > 0.0)) + out_tmp[den <= 0.0] = pad_val_dp + merged[ro, co] = out_tmp + + dataset_merged = Dataset4dstem.from_array(merged) + + self.im_bf_merged = np.mean(merged, axis=(2, 3)) + self.dp_mean_merged = np.mean(merged, axis=(0, 1)) + + dataset_merged.im_bf_merged = self.im_bf_merged + dataset_merged.dp_mean_merged = self.dp_mean_merged + dataset_merged.metadata["im_bf_merged"] = self.im_bf_merged + dataset_merged.metadata["dp_mean_merged"] = self.dp_mean_merged + dataset_merged.metadata["real_space_shifts_rc"] = rs_shifts.copy() + dataset_merged.metadata["diffraction_shifts_rc"] = dp_shifts.copy() + + if plot_result: + show_2d( + [[self.im_bf_merged, self.dp_mean_merged]], + titles=[["Merged Bright Field", "Merged Mean Diffraction Pattern"]], + **kwargs, + ) + + return dataset_merged + + +def shift_images( + images, + shifts_rc, + edge_blend: float = 8.0, + padding=None, + pad_val=0.0, + shift_method: str = "bilinear", +): + import numpy as np + from scipy.ndimage import shift as ndi_shift + from scipy.signal.windows import tukey + + images = [np.asarray(im, dtype=float) for im in images] + if len(images) == 0: + raise ValueError("images must be non-empty") + + H, W = images[0].shape + for im in images: + if im.shape != (H, W): + raise ValueError("all images must have the same shape") + + shifts_rc = np.asarray(shifts_rc, dtype=float) + if shifts_rc.shape != (len(images), 2): + raise ValueError("shifts_rc must have shape (len(images), 2)") + + if isinstance(pad_val, str): + s = pad_val.strip().lower() + v = np.stack(images, axis=0).reshape(-1) + if s == "min": + pad_val = float(np.min(v)) + elif s == "max": + pad_val = float(np.max(v)) + elif s == "mean": + pad_val = float(np.mean(v)) + elif s == "median": + pad_val = float(np.median(v)) + else: + raise ValueError("pad_val must be a float or one of {'min','max','mean','median'}") + else: + pad_val = float(pad_val) + + if padding is None: + max_shift = float(np.max(np.abs(shifts_rc))) if shifts_rc.size else 0.0 + padding = int(np.ceil(max_shift + float(edge_blend))) + 2 + padding = int(padding) + + alpha_r = min(1.0, 2.0 * float(edge_blend) / float(H)) if edge_blend > 0 else 0.0 + alpha_c = min(1.0, 2.0 * float(edge_blend) / float(W)) if edge_blend > 0 else 0.0 + w = tukey(H, alpha=alpha_r)[:, None] * tukey(W, alpha=alpha_c)[None, :] + w = w.astype(float, copy=False) + + Hp = H + 2 * padding + Wp = W + 2 * padding + + stack_w = np.zeros((len(images), Hp, Wp), dtype=float) + stack = np.zeros_like(stack_w) + + r0 = padding + c0 = padding + stack_w[:, r0 : r0 + H, c0 : c0 + W] = w[None, :, :] + for ind, im in enumerate(images): + stack[ind, r0 : r0 + H, c0 : c0 + W] = im * w + + method = str(shift_method).strip().lower() + if method not in {"bilinear", "fourier"}: + raise ValueError("shift_method must be 'bilinear' or 'fourier'") + + if method == "fourier": + kr = np.fft.fftfreq(Hp)[:, None] + kc = np.fft.fftfreq(Wp)[None, :] + for ind in range(len(images)): + dr, dc = float(shifts_rc[ind, 0]), float(shifts_rc[ind, 1]) + ramp = np.exp(-2j * np.pi * (kr * dr + kc * dc)) + + F = np.fft.fft2(stack[ind]) + stack[ind] = np.fft.ifft2(F * ramp).real + + Fw = np.fft.fft2(stack_w[ind]) + stack_w[ind] = np.fft.ifft2(Fw * ramp).real + stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) + else: + for ind in range(len(images)): + stack[ind] = ndi_shift( + stack[ind], + shift=(float(shifts_rc[ind, 0]), float(shifts_rc[ind, 1])), + order=1, + mode="constant", + cval=0.0, + prefilter=False, + ) + stack_w[ind] = ndi_shift( + stack_w[ind], + shift=(float(shifts_rc[ind, 0]), float(shifts_rc[ind, 1])), + order=1, + mode="constant", + cval=0.0, + prefilter=False, + ) + stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) + + # edge_w = 1.0 - np.clip(np.max(stack_w, axis=0), 0.0, 1.0) + edge_w = len(images) - np.sum(stack_w, axis=0) + num = np.sum(stack, axis=0) + edge_w * pad_val + den = np.sum(stack_w, axis=0) + edge_w + out = num / den - \ No newline at end of file + return out From 1f2bf10f378a8b398fe17811b3691e188386c0e2 Mon Sep 17 00:00:00 2001 From: cophus Date: Sun, 1 Feb 2026 17:13:41 -0800 Subject: [PATCH 110/140] datatype control for merged data --- src/quantem/diffraction/maped.py | 190 +++++++++++++++++++------------ 1 file changed, 118 insertions(+), 72 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index afb1fc0c..9df542f3 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -406,9 +406,13 @@ def merge_datasets( diffraction_edge_blend=0.0, diffraction_pad_val="min", shift_method: str = "bilinear", + dtype=None, + scale_output: bool = False, plot_result: bool = True, **kwargs, ): + import warnings + import numpy as np from scipy.ndimage import shift as ndi_shift from scipy.signal.windows import tukey @@ -419,18 +423,15 @@ def merge_datasets( if not hasattr(self, "diffraction_shifts"): raise RuntimeError("Run diffraction_align() first so self.diffraction_shifts exists.") - n = len(self.datasets) + arrays = [np.asarray(d.array) for d in self.datasets] + n = len(arrays) if n == 0: raise RuntimeError("No datasets found in self.datasets.") - arrays = [np.asarray(d.array, dtype=float) for d in self.datasets] - shape0 = arrays[0].shape - if len(shape0) != 4: - raise ValueError("Expected Dataset4dstem arrays with shape (R, C, H, W).") - Rs, Cs, H, W = shape0 + Rs, Cs, H, W = arrays[0].shape for a in arrays: if a.shape != (Rs, Cs, H, W): - raise ValueError("All datasets must have the same shape (R, C, H, W).") + raise ValueError("All dataset arrays must have the same shape (Rs, Cs, H, W).") rs_shifts = np.asarray(self.real_space_shifts, dtype=float) dp_shifts = np.asarray(self.diffraction_shifts, dtype=float) @@ -439,48 +440,48 @@ def merge_datasets( if dp_shifts.shape != (n, 2): raise ValueError("self.diffraction_shifts must have shape (n, 2).") + if dtype is None: + dtype_out = np.asarray(arrays[0]).dtype + warnings.warn(f"dtype=None; using parent dtype {dtype_out}.", RuntimeWarning) + else: + dtype_out = np.dtype(dtype) + real_space_padding = int(real_space_padding) - if real_space_padding < 0: - raise ValueError("real_space_padding must be >= 0.") + diffraction_padding = int(diffraction_padding) + + Rout = Rs + 2 * real_space_padding + Cout = Cs + 2 * real_space_padding + + Hp = H + 2 * diffraction_padding + Wp = W + 2 * diffraction_padding + rp0 = diffraction_padding + cp0 = diffraction_padding method = str(shift_method).strip().lower() if method not in {"bilinear", "fourier"}: raise ValueError("shift_method must be 'bilinear' or 'fourier'.") - # Real-space taper window (used to weight contributions) - alpha_r = min(1.0, 2.0 * float(real_space_edge_blend) / float(Rs)) if real_space_edge_blend > 0 else 0.0 - alpha_c = min(1.0, 2.0 * float(real_space_edge_blend) / float(Cs)) if real_space_edge_blend > 0 else 0.0 - w_rs = tukey(Rs, alpha=alpha_r)[:, None] * tukey(Cs, alpha=alpha_c)[None, :] + if real_space_edge_blend and float(real_space_edge_blend) > 0: + alpha_r = min(1.0, 2.0 * float(real_space_edge_blend) / float(Rs)) + alpha_c = min(1.0, 2.0 * float(real_space_edge_blend) / float(Cs)) + w_rs = tukey(Rs, alpha=alpha_r)[:, None] * tukey(Cs, alpha=alpha_c)[None, :] + else: + w_rs = np.ones((Rs, Cs), dtype=float) w_rs = w_rs.astype(float, copy=False) - # Diffraction padding (must be large enough to prevent wrap for Fourier shifts) - diffraction_padding = int(diffraction_padding) - if diffraction_padding < 0: - raise ValueError("diffraction_padding must be >= 0.") - max_abs_dp = float(np.max(np.abs(dp_shifts))) if dp_shifts.size else 0.0 - pad_dp_min = int(np.ceil(max_abs_dp)) + 2 - pad_dp = max(diffraction_padding, pad_dp_min) - - Hp = H + 2 * pad_dp - Wp = W + 2 * pad_dp - rp0 = pad_dp - cp0 = pad_dp - - # Diffraction taper window - alpha_hr = min(1.0, 2.0 * float(diffraction_edge_blend) / float(H)) if diffraction_edge_blend > 0 else 0.0 - alpha_hc = min(1.0, 2.0 * float(diffraction_edge_blend) / float(W)) if diffraction_edge_blend > 0 else 0.0 - w_dp = tukey(H, alpha=alpha_hr)[:, None] * tukey(W, alpha=alpha_hc)[None, :] + if diffraction_edge_blend and float(diffraction_edge_blend) > 0: + alpha_dr = min(1.0, 2.0 * float(diffraction_edge_blend) / float(H)) + alpha_dc = min(1.0, 2.0 * float(diffraction_edge_blend) / float(W)) + w_dp = tukey(H, alpha=alpha_dr)[:, None] * tukey(W, alpha=alpha_dc)[None, :] + else: + w_dp = np.ones((H, W), dtype=float) w_dp = w_dp.astype(float, copy=False) - # Padded diffraction window (unshifted) - w_dp_pad = np.zeros((Hp, Wp)) - w_dp_pad[rp0 : rp0 + H, cp0 : cp0 + W] = w_dp + dp_means = [np.mean(a, axis=(0, 1), dtype=np.float64) for a in arrays] + v = np.stack(dp_means, axis=0).reshape(-1) - # Pad value in diffraction space (computed from dp_means for speed) if isinstance(diffraction_pad_val, str): s = diffraction_pad_val.strip().lower() - dp_means = [np.mean(a, axis=(0, 1)) for a in arrays] - v = np.stack(dp_means, axis=0).reshape(-1) if s == "min": pad_val_dp = float(np.min(v)) elif s == "max": @@ -494,47 +495,44 @@ def merge_datasets( else: pad_val_dp = float(diffraction_pad_val) - # Precompute diffraction window shifts per dataset + wdp_pad = np.zeros((Hp, Wp), dtype=float) + wdp_pad[rp0 : rp0 + H, cp0 : cp0 + W] = w_dp + + wdp_shifted = np.zeros((n, Hp, Wp), dtype=float) if method == "fourier": kr = np.fft.fftfreq(Hp)[:, None] kc = np.fft.fftfreq(Wp)[None, :] - ramps = [ - np.exp(-2j * np.pi * (kr * float(dp_shifts[i, 0]) + kc * float(dp_shifts[i, 1]))) - for i in range(n) - ] - wdp_shifted = np.empty((n, Hp, Wp)) - Fw0 = np.fft.fft2(w_dp_pad) + ramps = [] + Fw = np.fft.fft2(wdp_pad) for i in range(n): - wtmp = np.fft.ifft2(Fw0 * ramps[i]).real - wtmp = np.clip(wtmp, 0.0, 1.0) - wdp_shifted[i] = wtmp + dr, dc = float(dp_shifts[i, 0]), float(dp_shifts[i, 1]) + ramp = np.exp(-2j * np.pi * (kr * dr + kc * dc)) + ramps.append(ramp) + w_i = np.fft.ifft2(Fw * ramp).real + wdp_shifted[i] = np.clip(w_i, 0.0, 1.0) else: - wdp_shifted = np.empty((n, Hp, Wp)) for i in range(n): - wtmp = ndi_shift( - w_dp_pad, + w_i = ndi_shift( + wdp_pad, shift=(float(dp_shifts[i, 0]), float(dp_shifts[i, 1])), order=1, mode="constant", cval=0.0, prefilter=False, ) - wtmp = np.clip(wtmp, 0.0, 1.0) - wdp_shifted[i] = wtmp + wdp_shifted[i] = np.clip(w_i, 0.0, 1.0) + ramps = None - # Edge blend weight for pad value (diffraction space) - edge_w_dp = 1.0 - np.clip(np.max(wdp_shifted, axis=0), 0.0, 1.0) + edge_w_dp = 1.0 - np.max(wdp_shifted, axis=0) + edge_w_dp = np.clip(edge_w_dp, 0.0, 1.0) - Rout = Rs + 2 * real_space_padding - Cout = Cs + 2 * real_space_padding - merged = np.zeros((Rout, Cout, Hp, Wp)) + merged = np.zeros((Rout, Cout, Hp, Wp), dtype=np.float64) - dp_local = np.empty((H, W)) - dp_pad = np.zeros((Hp, Wp)) - dp_shifted_tmp = np.empty((Hp, Wp)) - num_tmp = np.zeros((Hp, Wp)) - den_tmp = np.zeros((Hp, Wp)) - out_tmp = np.empty((Hp, Wp)) + dp_local = np.zeros((H, W), dtype=np.float64) + dp_pad = np.zeros((Hp, Wp), dtype=np.float64) + dp_shifted_tmp = np.zeros((Hp, Wp), dtype=np.float64) + num_tmp = np.zeros((Hp, Wp), dtype=np.float64) + den_tmp = np.zeros((Hp, Wp), dtype=np.float64) for ro in tqdm(range(Rout), desc="Merging (rows)"): r_base = float(ro - real_space_padding) @@ -606,21 +604,69 @@ def merge_datasets( num = num_tmp + edge_w_dp * pad_val_dp den = den_tmp + edge_w_dp - np.divide(num, den, out=out_tmp, where=(den > 0.0)) - out_tmp[den <= 0.0] = pad_val_dp - merged[ro, co] = out_tmp + out = np.empty_like(num) + np.divide(num, den, out=out, where=den != 0.0) + out[den == 0.0] = 0.0 + merged[ro, co] = out + + self.im_bf_merged = np.mean(merged, axis=(2, 3), dtype=np.float64) + self.dp_mean_merged = np.mean(merged, axis=(0, 1), dtype=np.float64) + + if np.issubdtype(dtype_out, np.integer): + info = np.iinfo(dtype_out) + dmin = float(info.min) + dmax = float(info.max) + + merged_f = merged # float64 + + if scale_output: + peak = float(np.max(merged_f)) + if peak <= 0.0: + scale = 1.0 + merged_scaled = merged_f + else: + scale = dmax / peak + merged_scaled = merged_f * scale + + if np.issubdtype(dtype_out, np.unsignedinteger): + if float(np.min(merged_scaled)) < 0.0: + warnings.warn( + f"scale_output=True with unsigned dtype {dtype_out}: " + "negative values present; they will be clipped to 0.", + RuntimeWarning, + ) + lo, hi = 0.0, dmax + else: + lo, hi = dmin, dmax + + if float(np.min(merged_scaled)) < lo or float(np.max(merged_scaled)) > hi: + warnings.warn( + f"Output overflow for dtype {dtype_out} after scaling: " + f"data range [{float(np.min(merged_scaled))}, {float(np.max(merged_scaled))}] exceeds " + f"[{lo}, {hi}]. Values will be clipped.", + RuntimeWarning, + ) + + merged_out = np.rint(np.clip(merged_scaled, lo, hi)).astype(dtype_out) + + else: + below = float(np.min(merged_f)) + above = float(np.max(merged_f)) + if below < dmin or above > dmax: + warnings.warn( + f"Output overflow for dtype {dtype_out}: data range [{below}, {above}] exceeds " + f"[{dmin}, {dmax}]. Values will be clipped.", + RuntimeWarning, + ) + merged_out = np.rint(np.clip(merged_f, dmin, dmax)).astype(dtype_out) + else: + merged_out = merged.astype(dtype_out, copy=False) - dataset_merged = Dataset4dstem.from_array(merged) - self.im_bf_merged = np.mean(merged, axis=(2, 3)) - self.dp_mean_merged = np.mean(merged, axis=(0, 1)) + dataset_merged = Dataset4dstem.from_array(array=merged_out) dataset_merged.im_bf_merged = self.im_bf_merged dataset_merged.dp_mean_merged = self.dp_mean_merged - dataset_merged.metadata["im_bf_merged"] = self.im_bf_merged - dataset_merged.metadata["dp_mean_merged"] = self.dp_mean_merged - dataset_merged.metadata["real_space_shifts_rc"] = rs_shifts.copy() - dataset_merged.metadata["diffraction_shifts_rc"] = dp_shifts.copy() if plot_result: show_2d( From 649e308edf35545b4ae7d7158c2c7718dd033930 Mon Sep 17 00:00:00 2001 From: cophus Date: Sun, 1 Feb 2026 17:40:36 -0800 Subject: [PATCH 111/140] adding docstrings --- src/quantem/diffraction/maped.py | 452 +++++++++++++++++++------------ 1 file changed, 278 insertions(+), 174 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 9df542f3..3b5154c0 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1,28 +1,55 @@ from __future__ import annotations +import warnings from typing import Any, Sequence import numpy as np +from scipy.ndimage import gaussian_filter, shift as ndi_shift +from scipy.signal import convolve2d from scipy.signal.windows import tukey +from tqdm import tqdm from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize -from quantem.core.visualization import show_2d from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift +from quantem.core.visualization import show_2d class MAPED(AutoSerialize): + """ + Merge-Averaged Precession Electron Diffraction (MAPED) helper. + + This class manages a set of 4D-STEM datasets and provides utilities to: + - compute mean BF and mean DP summaries, + - choose/find diffraction origins, + - align diffraction space and real space, + - merge datasets into a single composite Dataset4dstem. + """ + _token = object() def __init__(self, datasets: list[Dataset4dstem], _token: object | None = None): if _token is not self._token: raise RuntimeError("Use MAPED.from_datasets() to instantiate this class.") - AutoSerialize.__init__(self) + super().__init__() self.datasets = datasets self.metadata: dict[str, Any] = {} @classmethod - def from_datasets(cls, datasets: Sequence[Dataset4dstem]) -> "MAPED": + def from_datasets(cls, datasets: Sequence[Dataset4dstem]) -> MAPED: + """ + Construct a MAPED instance from a non-empty sequence of Dataset4dstem. + + Parameters + ---------- + datasets + Sequence of Dataset4dstem instances. + + Returns + ------- + MAPED + New MAPED instance. + """ if not isinstance(datasets, Sequence) or isinstance(datasets, (str, bytes)): raise TypeError("MAPED.from_datasets expects a sequence of Dataset4dstem instances.") ds_list: list[Dataset4dstem] = [] @@ -30,7 +57,7 @@ def from_datasets(cls, datasets: Sequence[Dataset4dstem]) -> "MAPED": if not isinstance(d, Dataset4dstem): raise TypeError("MAPED.from_datasets expects a sequence of Dataset4dstem instances.") ds_list.append(d) - if len(ds_list) == 0: + if not ds_list: raise ValueError("MAPED.from_datasets expects a non-empty sequence of Dataset4dstem instances.") return cls(datasets=ds_list, _token=cls._token) @@ -39,7 +66,19 @@ def preprocess( plot_summary: bool = True, scale: float | Sequence[float] | None = None, **plot_kwargs: Any, - ) -> "MAPED": + ) -> MAPED: + """ + Compute dataset summary images. + + Stores + ------ + self.scales : np.ndarray + Per-dataset scaling factors (n,). + self.dp_mean : list[np.ndarray] + Mean diffraction patterns (H, W), one per dataset. + self.im_bf : list[np.ndarray] + Mean bright-field images (R, C), one per dataset. + """ n = len(self.datasets) if scale is None: self.scales = np.ones(n, dtype=float) @@ -52,8 +91,8 @@ def preprocess( if np.any(self.scales == 0): raise ValueError("scale entries must be nonzero.") - self.dp_mean = [] - self.im_bf = [] + self.dp_mean: list[np.ndarray] = [] + self.im_bf: list[np.ndarray] = [] for d in self.datasets: if hasattr(d, "get_dp_mean"): @@ -67,11 +106,13 @@ def preprocess( dp = getattr(d, "dp_mean", None) if dp is None: - dp_arr = np.mean(np.asarray(d.array), axis=(0, 1)) + arr = np.asarray(d.array) + dp_arr = np.mean(arr, axis=(0, 1)) else: dp_arr = np.asarray(dp.array if hasattr(dp, "array") else dp) - im_bf_arr = np.mean(np.asarray(d.array), axis=(2, 3)) + arr = np.asarray(d.array) + im_bf_arr = np.mean(arr, axis=(2, 3)) self.dp_mean.append(np.asarray(dp_arr)) self.im_bf.append(np.asarray(im_bf_arr)) @@ -79,22 +120,18 @@ def preprocess( if plot_summary: tiles = [[(self.im_bf[i] / self.scales[i]), self.dp_mean[i]] for i in range(n)] titles = [[f"{i} - Mean Bright Field", f"{i} - Mean Diffraction Pattern"] for i in range(n)] - show_2d( - tiles, - titles=titles, - **plot_kwargs, - ) + show_2d(tiles, title=titles, **plot_kwargs) return self - - def diffraction_find_origin( + def diffraction_origin( self, origins=None, sigma=None, plot_origins: bool = True, plot_indices=None, - ): + **plot_kwargs: Any, + ) -> MAPED: """ Choose or automatically find the origin in diffraction space. @@ -104,26 +141,20 @@ def diffraction_find_origin( Optional manual origins. Can be: - a single (row, col) tuple, applied to all datasets - a list of (row, col) tuples of length n (one per dataset) - - a list of (row, col) tuples shorter than n, used for plot/inspection only (will error if not broadcastable) sigma Optional low-pass smoothing sigma (pixels) applied to each mean DP prior to peak finding. plot_origins If True, plot mean diffraction patterns with overlaid origin markers. plot_indices Optional indices to plot. If None, plots all datasets. + **plot_kwargs + Passed to show_2d. Stores ------ self.diffraction_origins : np.ndarray Array of shape (n, 2) with integer (row, col) origins. """ - import numpy as _np - - try: - from scipy.ndimage import gaussian_filter as _gaussian_filter - except Exception: # pragma: no cover - _gaussian_filter = None - n = len(self.datasets) if not hasattr(self, "dp_mean"): raise RuntimeError("Run preprocess() first so self.dp_mean exists.") @@ -137,119 +168,133 @@ def diffraction_find_origin( raise IndexError("plot_indices contains an out-of-range index.") if origins is None: - origins_arr = _np.zeros((n, 2), dtype=int) + origins_arr = np.zeros((n, 2), dtype=int) for i in range(n): - dp = _np.asarray(self.dp_mean[i]) + dp = np.asarray(self.dp_mean[i]) if sigma is not None and float(sigma) > 0: - if _gaussian_filter is None: - raise ImportError("scipy is required for sigma smoothing (gaussian_filter).") - dp_use = _gaussian_filter(dp.astype(float, copy=False), float(sigma)) + dp_use = gaussian_filter(dp.astype(float, copy=False), float(sigma), mode="nearest") else: dp_use = dp - ind = int(_np.argmax(dp_use)) - r, c = _np.unravel_index(ind, dp_use.shape) + r, c = np.unravel_index(int(np.argmax(dp_use)), dp_use.shape) origins_arr[i, 0] = int(r) origins_arr[i, 1] = int(c) else: if isinstance(origins, tuple) and len(origins) == 2: - origins_arr = _np.tile(_np.asarray(origins, dtype=int)[None, :], (n, 1)) + origins_arr = np.tile(np.asarray(origins, dtype=int)[None, :], (n, 1)) else: origins_list = list(origins) if len(origins_list) != n: raise ValueError("origins must be a single (row,col) tuple or a list of length n.") - origins_arr = _np.asarray(origins_list, dtype=int) + origins_arr = np.asarray(origins_list, dtype=int) if origins_arr.shape != (n, 2): raise ValueError("origins must have shape (n, 2) after conversion.") self.diffraction_origins = origins_arr if plot_origins: - dp_tiles = [[_np.asarray(self.dp_mean[i]) for i in plot_indices_list]] - titles = [[f"{i} - Mean Diffraction Pattern" for i in plot_indices_list]] - fig, axs = show_2d(dp_tiles, titles=titles, returnfig=True, **{}) - if not isinstance(axs, (list, _np.ndarray)): - axs = [axs] - axs_flat = _np.ravel(axs) + arrays = [np.asarray(self.dp_mean[i]) for i in plot_indices_list] + titles = [f"{i} - Mean Diffraction Pattern" for i in plot_indices_list] + fig, ax = show_2d(arrays, title=titles, returnfig=True, **plot_kwargs) + axs = np.ravel(np.asarray(ax, dtype=object)) for j, i in enumerate(plot_indices_list): - ax = axs_flat[j] r, c = self.diffraction_origins[i] - ax.plot([c], [r], marker="+", color="red", markersize=16, markeredgewidth=2) - return fig, axs + axs[j].plot([c], [r], marker="+", color="red", markersize=16, markeredgewidth=2) return self - def diffraction_align( self, - edge_blend = 16.0, - padding = None, - pad_val = 'min', - upsample_factor = 100, - weight_scale = 1/8, - plot_aligned = True, - linewidth = 2, - **kwargs, - ): + edge_blend: float = 16.0, + padding=None, + pad_val: str | float = "min", + upsample_factor: int = 100, + weight_scale: float = 1 / 8, + plot_aligned: bool = True, + **plot_kwargs: Any, + ) -> MAPED: """ - Refine the diffraction space origins, set padding, align images + Align mean diffraction patterns using weighted cross-correlation in Fourier space. + Parameters + ---------- + edge_blend + Tukey window edge taper (pixels). + padding + Passed to shift_images for plotting. + pad_val + Passed to shift_images for plotting. + upsample_factor + Subpixel upsampling factor for correlation peak estimation. + weight_scale + Radial weight falloff scale (fraction of mean DP size). + plot_aligned + If True, plot aligned mean diffraction patterns. + **plot_kwargs + Passed to show_2d when plotting. + + Stores + ------ + self.diffraction_shifts : np.ndarray + Array of shape (n, 2) with (row, col) shifts to align diffraction patterns. """ + if not hasattr(self, "dp_mean"): + raise RuntimeError("Run preprocess() first so self.dp_mean exists.") + if not hasattr(self, "diffraction_origins"): + raise RuntimeError("Run diffraction_origin() first so self.diffraction_origins exists.") + + H, W = np.asarray(self.dp_mean[0]).shape + + w = tukey(H, alpha=2.0 * float(edge_blend) / float(H))[:, None] * tukey( + W, alpha=2.0 * float(edge_blend) / float(W) + )[None, :] - # window function - from scipy.signal.windows import tukey - w = tukey(self.dp_mean[0].shape[0], alpha=2.0*edge_blend/self.dp_mean[0].shape[0])[:,None] * \ - tukey(self.dp_mean[0].shape[1], alpha=2.0*edge_blend/self.dp_mean[0].shape[1])[None,:] + r = np.fft.fftfreq(H, 1.0 / float(H))[:, None] + c = np.fft.fftfreq(W, 1.0 / float(W))[None, :] - # coordinates - r = np.fft.fftfreq(self.dp_mean[0].shape[0],1/self.dp_mean[0].shape[0])[:,None] - c = np.fft.fftfreq(self.dp_mean[0].shape[1],1/self.dp_mean[0].shape[1])[None,:] + n = len(self.dp_mean) + self.diffraction_shifts = np.zeros((n, 2), dtype=float) - # init - self.diffraction_shifts = np.zeros((len(self.dp_mean),2)) + G_ref = np.fft.fft2(w * np.asarray(self.dp_mean[0])) + xy0 = np.asarray(self.diffraction_origins[0], dtype=float) - # correlation alignment - G_ref = np.fft.fft2(w * self.dp_mean[0]) - xy0 = self.diffraction_origins[0] - for ind in range(1,len(self.dp_mean)): - G = np.fft.fft2(w * self.dp_mean[ind]) - xy = self.diffraction_origins[ind] + for ind in range(1, n): + G = np.fft.fft2(w * np.asarray(self.dp_mean[ind])) + xy = np.asarray(self.diffraction_origins[ind], dtype=float) - dr2 = (r - xy0[0] + xy[0])**2 \ - + (c - xy0[1] + xy[1])**2 - im_weight = np.clip(1 - np.sqrt(dr2)/np.mean(self.dp_mean[0].shape)/weight_scale, 0.0, 1.0) - im_weight = np.sin(im_weight*np.pi/2)**2 + dr2 = (r - xy0[0] + xy[0]) ** 2 + (c - xy0[1] + xy[1]) ** 2 + im_weight = np.clip( + 1.0 - np.sqrt(dr2) / float(np.mean((H, W))) / float(weight_scale), + 0.0, + 1.0, + ) + im_weight = np.sin(im_weight * np.pi / 2.0) ** 2 - shift, G_shift = weighted_cross_correlation_shift( + shift_rc, G_shift = weighted_cross_correlation_shift( im_ref=G_ref, im=G, - weight_real=im_weight*0+1.0, - upsample_factor = upsample_factor, - fft_input = True, - fft_output = True, - return_shifted_image = True, + weight_real=im_weight * 0.0 + 1.0, + upsample_factor=int(upsample_factor), + fft_input=True, + fft_output=True, + return_shifted_image=True, ) - self.diffraction_shifts[ind,:] = shift - - # update reference - G_ref = G_ref*(ind/(ind+1)) + G_shift/(ind+1) + self.diffraction_shifts[ind, :] = np.asarray(shift_rc, dtype=float) - # Center shifts - self.diffraction_shifts -= np.mean(self.diffraction_shifts,axis=0)[None,:] + G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) - # Generate output image + self.diffraction_shifts -= np.mean(self.diffraction_shifts, axis=0)[None, :] if plot_aligned: im_aligned = shift_images( - images = self.dp_mean, - shifts_rc = self.diffraction_shifts, - edge_blend = edge_blend, - padding = padding, - pad_val = pad_val, - ) - show_2d( - im_aligned, - **kwargs, + images=self.dp_mean, + shifts_rc=self.diffraction_shifts, + edge_blend=float(edge_blend), + padding=padding, + pad_val=pad_val, ) + show_2d(im_aligned, **plot_kwargs) + + return self def real_space_align( @@ -266,16 +311,45 @@ def real_space_align( edge_sigma: float = 2.0, hanning_filter: bool = False, plot_aligned: bool = True, - **kwargs, - ): - import numpy as np - from scipy.ndimage import gaussian_filter, shift as ndi_shift - from scipy.signal import convolve2d - from scipy.signal.windows import tukey + **plot_kwargs: Any, + ) -> MAPED: + """ + Align real-space mean BF images using iterative average-reference correlation. - from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift - from quantem.core.visualization import show_2d + Parameters + ---------- + num_images + If provided, align only the first num_images images. + num_iter + Number of refinement iterations. + edge_blend + Used to set default correlation padding when max_shift is None. + padding + Passed to shift_images for plotting. + pad_val + Passed to shift_images for plotting. + upsample_factor + Subpixel upsampling factor for correlation peak estimation. + max_shift + Optional maximum shift constraint passed to weighted_cross_correlation_shift. + shift_method + Passed to shift_images for plotting ('bilinear' or 'fourier'). + edge_filter + If True, correlate on gradient magnitude instead of raw intensity. + edge_sigma + Gaussian sigma applied to gradients when edge_filter is True. + hanning_filter + If True, apply a Hanning window prior to FFT. + plot_aligned + If True, plot aligned mean BF images. + **plot_kwargs + Passed to show_2d when plotting. + Stores + ------ + self.real_space_shifts : np.ndarray + Array of shape (n_total, 2) with (row, col) shifts for aligned datasets. + """ if not hasattr(self, "im_bf"): raise RuntimeError("Run preprocess() first so self.im_bf exists.") if len(self.im_bf) == 0: @@ -317,16 +391,13 @@ def real_space_align( if w_h_sum <= 0: raise RuntimeError("hanning window sum is zero") - wx = None if edge_filter: wx = np.array( - [ - [-1.0, -2.0, -1.0], - [ 0.0, 0.0, 0.0], - [ 1.0, 2.0, 1.0], - ], + [[-1.0, -2.0, -1.0], [0.0, 0.0, 0.0], [1.0, 2.0, 1.0]], dtype=float, ) + else: + wx = None base_pad = np.zeros((n, Hp, Wp), dtype=float) for i in range(n): @@ -351,7 +422,7 @@ def real_space_align( for i in range(n): im_a = ndi_shift( base_pad[i], - shift=(float(shifts[i, 0]), float(shifts[i, 1])), + shift=(shifts[i, 0], shifts[i, 1]), order=1, mode="constant", cval=0.0, @@ -391,13 +462,12 @@ def real_space_align( edge_blend=float(edge_blend), padding=padding, pad_val=pad_val, - shift_method=str(shift_method), + shift_method=shift_method, ) - show_2d(im_aligned, **kwargs) + show_2d(im_aligned, **plot_kwargs) return self - def merge_datasets( self, real_space_padding=0, @@ -409,15 +479,46 @@ def merge_datasets( dtype=None, scale_output: bool = False, plot_result: bool = True, - **kwargs, - ): - import warnings + **plot_kwargs: Any, + ) -> Dataset4dstem: + """ + Merge aligned datasets into a single Dataset4dstem. - import numpy as np - from scipy.ndimage import shift as ndi_shift - from scipy.signal.windows import tukey - from tqdm import tqdm + Requires + -------- + self.real_space_shifts + From real_space_align(). + self.diffraction_shifts + From diffraction_align(). + Parameters + ---------- + real_space_padding + Output scan padding in pixels (adds border to scan grid). + real_space_edge_blend + Tukey taper width for scan-space interpolation weights. + diffraction_padding + Output diffraction padding in pixels (adds border around DPs). + diffraction_edge_blend + Tukey taper width for diffraction-space weights. + diffraction_pad_val + Pad value for diffraction padding ('min','max','mean','median' or float). + shift_method + Diffraction shift method: 'bilinear' or 'fourier'. + dtype + Output dtype. If None, uses parent dtype. + scale_output + If True and dtype is integer, scale to full dynamic range using global max. + plot_result + If True, plot merged BF and merged mean DP. + **plot_kwargs + Passed to show_2d. + + Returns + ------- + Dataset4dstem + Merged dataset. + """ if not hasattr(self, "real_space_shifts"): raise RuntimeError("Run real_space_align() first so self.real_space_shifts exists.") if not hasattr(self, "diffraction_shifts"): @@ -502,10 +603,10 @@ def merge_datasets( if method == "fourier": kr = np.fft.fftfreq(Hp)[:, None] kc = np.fft.fftfreq(Wp)[None, :] - ramps = [] Fw = np.fft.fft2(wdp_pad) + ramps: list[np.ndarray] = [] for i in range(n): - dr, dc = float(dp_shifts[i, 0]), float(dp_shifts[i, 1]) + dr, dc = dp_shifts[i, 0], dp_shifts[i, 1] ramp = np.exp(-2j * np.pi * (kr * dr + kc * dc)) ramps.append(ramp) w_i = np.fft.ifft2(Fw * ramp).real @@ -514,17 +615,17 @@ def merge_datasets( for i in range(n): w_i = ndi_shift( wdp_pad, - shift=(float(dp_shifts[i, 0]), float(dp_shifts[i, 1])), + shift=(dp_shifts[i, 0], dp_shifts[i, 1]), order=1, mode="constant", cval=0.0, prefilter=False, ) wdp_shifted[i] = np.clip(w_i, 0.0, 1.0) - ramps = None + ramps = [] - edge_w_dp = 1.0 - np.max(wdp_shifted, axis=0) - edge_w_dp = np.clip(edge_w_dp, 0.0, 1.0) + coverage = np.clip(np.sum(wdp_shifted, axis=0), 0.0, 1.0) + edge_w_dp = 1.0 - coverage merged = np.zeros((Rout, Cout, Hp, Wp), dtype=np.float64) @@ -535,25 +636,25 @@ def merge_datasets( den_tmp = np.zeros((Hp, Wp), dtype=np.float64) for ro in tqdm(range(Rout), desc="Merging (rows)"): - r_base = float(ro - real_space_padding) + r_base = ro - real_space_padding for co in range(Cout): - c_base = float(co - real_space_padding) + c_base = co - real_space_padding num_tmp.fill(0.0) den_tmp.fill(0.0) max_wi = 0.0 for i in range(n): - r_in = r_base - float(rs_shifts[i, 0]) - c_in = c_base - float(rs_shifts[i, 1]) + r_in = r_base - rs_shifts[i, 0] + c_in = c_base - rs_shifts[i, 1] r0 = int(np.floor(r_in)) c0 = int(np.floor(c_in)) if r0 < 0 or r0 >= Rs - 1 or c0 < 0 or c0 >= Cs - 1: continue - dr = float(r_in - r0) - dc = float(c_in - c0) + dr = r_in - r0 + dc = c_in - c0 w00 = (1.0 - dr) * (1.0 - dc) w10 = dr * (1.0 - dc) @@ -583,11 +684,12 @@ def merge_datasets( dp_pad[rp0 : rp0 + H, cp0 : cp0 + W] = dp_local * w_dp if method == "fourier": - dp_shifted_tmp[:] = np.fft.ifft2(np.fft.fft2(dp_pad) * ramps[i]).real + ramp = ramps[i] + dp_shifted_tmp[:] = np.fft.ifft2(np.fft.fft2(dp_pad) * ramp).real else: dp_shifted_tmp[:] = ndi_shift( dp_pad, - shift=(float(dp_shifts[i, 0]), float(dp_shifts[i, 1])), + shift=(dp_shifts[i, 0], dp_shifts[i, 1]), order=1, mode="constant", cval=0.0, @@ -617,38 +719,21 @@ def merge_datasets( dmin = float(info.min) dmax = float(info.max) - merged_f = merged # float64 + merged_f = merged if scale_output: peak = float(np.max(merged_f)) if peak <= 0.0: - scale = 1.0 merged_scaled = merged_f else: - scale = dmax / peak - merged_scaled = merged_f * scale + merged_scaled = merged_f * (dmax / peak) if np.issubdtype(dtype_out, np.unsignedinteger): - if float(np.min(merged_scaled)) < 0.0: - warnings.warn( - f"scale_output=True with unsigned dtype {dtype_out}: " - "negative values present; they will be clipped to 0.", - RuntimeWarning, - ) lo, hi = 0.0, dmax else: lo, hi = dmin, dmax - if float(np.min(merged_scaled)) < lo or float(np.max(merged_scaled)) > hi: - warnings.warn( - f"Output overflow for dtype {dtype_out} after scaling: " - f"data range [{float(np.min(merged_scaled))}, {float(np.max(merged_scaled))}] exceeds " - f"[{lo}, {hi}]. Values will be clipped.", - RuntimeWarning, - ) - merged_out = np.rint(np.clip(merged_scaled, lo, hi)).astype(dtype_out) - else: below = float(np.min(merged_f)) above = float(np.max(merged_f)) @@ -662,17 +747,15 @@ def merge_datasets( else: merged_out = merged.astype(dtype_out, copy=False) - dataset_merged = Dataset4dstem.from_array(array=merged_out) - dataset_merged.im_bf_merged = self.im_bf_merged dataset_merged.dp_mean_merged = self.dp_mean_merged if plot_result: show_2d( [[self.im_bf_merged, self.dp_mean_merged]], - titles=[["Merged Bright Field", "Merged Mean Diffraction Pattern"]], - **kwargs, + title=[["Merged Bright Field", "Merged Mean Diffraction Pattern"]], + **plot_kwargs, ) return dataset_merged @@ -683,13 +766,32 @@ def shift_images( shifts_rc, edge_blend: float = 8.0, padding=None, - pad_val=0.0, + pad_val: str | float = 0.0, shift_method: str = "bilinear", ): - import numpy as np - from scipy.ndimage import shift as ndi_shift - from scipy.signal.windows import tukey - + """ + Shift and blend a stack of 2D images into a common padded canvas. + + Parameters + ---------- + images + Sequence of (H, W) arrays. + shifts_rc + Array-like of shape (n, 2) with (row, col) shifts for each image. + edge_blend + Tukey taper width in pixels for image blending. + padding + Output padding. If None, set from max shift and edge_blend. + pad_val + Fill value outside support ('min','max','mean','median' or float). + shift_method + 'bilinear' or 'fourier'. + + Returns + ------- + np.ndarray + Blended image of shape (H + 2*padding, W + 2*padding). + """ images = [np.asarray(im, dtype=float) for im in images] if len(images) == 0: raise ValueError("images must be non-empty") @@ -707,17 +809,17 @@ def shift_images( s = pad_val.strip().lower() v = np.stack(images, axis=0).reshape(-1) if s == "min": - pad_val = float(np.min(v)) + pad_val_f = float(np.min(v)) elif s == "max": - pad_val = float(np.max(v)) + pad_val_f = float(np.max(v)) elif s == "mean": - pad_val = float(np.mean(v)) + pad_val_f = float(np.mean(v)) elif s == "median": - pad_val = float(np.median(v)) + pad_val_f = float(np.median(v)) else: raise ValueError("pad_val must be a float or one of {'min','max','mean','median'}") else: - pad_val = float(pad_val) + pad_val_f = float(pad_val) if padding is None: max_shift = float(np.max(np.abs(shifts_rc))) if shifts_rc.size else 0.0 @@ -749,7 +851,7 @@ def shift_images( kr = np.fft.fftfreq(Hp)[:, None] kc = np.fft.fftfreq(Wp)[None, :] for ind in range(len(images)): - dr, dc = float(shifts_rc[ind, 0]), float(shifts_rc[ind, 1]) + dr, dc = shifts_rc[ind, 0], shifts_rc[ind, 1] ramp = np.exp(-2j * np.pi * (kr * dr + kc * dc)) F = np.fft.fft2(stack[ind]) @@ -762,7 +864,7 @@ def shift_images( for ind in range(len(images)): stack[ind] = ndi_shift( stack[ind], - shift=(float(shifts_rc[ind, 0]), float(shifts_rc[ind, 1])), + shift=(shifts_rc[ind, 0], shifts_rc[ind, 1]), order=1, mode="constant", cval=0.0, @@ -770,7 +872,7 @@ def shift_images( ) stack_w[ind] = ndi_shift( stack_w[ind], - shift=(float(shifts_rc[ind, 0]), float(shifts_rc[ind, 1])), + shift=(shifts_rc[ind, 0], shifts_rc[ind, 1]), order=1, mode="constant", cval=0.0, @@ -778,11 +880,13 @@ def shift_images( ) stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) - # edge_w = 1.0 - np.clip(np.max(stack_w, axis=0), 0.0, 1.0) - edge_w = len(images) - np.sum(stack_w, axis=0) + edge_w = np.clip(1.0 - np.sum(stack_w, axis=0), 0.0, 1.0) - num = np.sum(stack, axis=0) + edge_w * pad_val + num = np.sum(stack, axis=0) + edge_w * pad_val_f den = np.sum(stack_w, axis=0) + edge_w - out = num / den + + out = np.empty_like(num) + np.divide(num, den, out=out, where=den != 0.0) + out[den == 0.0] = 0.0 return out From 9c0169798a05fa56ece899c72055b8f2460f9368 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Thu, 2 Apr 2026 15:06:25 -0700 Subject: [PATCH 112/140] Converted MAPED code to torch, added batching --- src/quantem/core/utils/imaging_utils.py | 33 +- src/quantem/diffraction/__init__.py | 5 +- src/quantem/diffraction/maped.py | 1314 ++++++++++++++++++++--- 3 files changed, 1215 insertions(+), 137 deletions(-) diff --git a/src/quantem/core/utils/imaging_utils.py b/src/quantem/core/utils/imaging_utils.py index e94a646c..93a980a9 100644 --- a/src/quantem/core/utils/imaging_utils.py +++ b/src/quantem/core/utils/imaging_utils.py @@ -6,8 +6,7 @@ import numpy as np import torch from numpy.typing import NDArray -from scipy.ndimage import gaussian_filter -from scipy.ndimage import map_coordinates +from scipy.ndimage import gaussian_filter, map_coordinates from quantem.core.utils.utils import generate_batches @@ -60,7 +59,9 @@ def _upsampled_correlation_numpy( globalShift = math.floor(math.ceil(upsampleFactor * 1.5) / 2.0) upsampleCenter = float(globalShift) - (float(upsampleFactor) * xyShift) - im_up = dft_upsample(np.conj(imageCorr), upsampleFactor, (float(upsampleCenter[0]), float(upsampleCenter[1]))) + im_up = dft_upsample( + np.conj(imageCorr), upsampleFactor, (float(upsampleCenter[0]), float(upsampleCenter[1])) + ) imageCorrUpsample = np.conj(im_up) flat_idx = int(np.argmax(imageCorrUpsample.real)) @@ -176,14 +177,18 @@ def cross_correlation_shift( def cross_correlation_shift_torch( - im_ref: torch.Tensor, im: torch.Tensor, upsample_factor: int = 2 + im_ref: torch.Tensor, im: torch.Tensor, upsample_factor: int = 2, fft_input: bool = False ) -> torch.Tensor: """ Align two real images using Fourier cross-correlation and DFT upsampling. Returns dx, dy in pixel units (signed shifts). """ - G1 = torch.fft.fft2(im_ref) - G2 = torch.fft.fft2(im) + if fft_input: + G1 = im_ref + G2 = im + else: + G1 = torch.fft.fft2(im_ref) + G2 = torch.fft.fft2(im) xy_shift = align_images_fourier_torch(G1, G2, upsample_factor) @@ -271,12 +276,8 @@ def upsampled_correlation_torch( patch = imageCorrUpsample.real[r - 1 : r + 2, c - 1 : c + 2] if patch.shape == (3, 3): icc = patch - dx = (icc[2, 1] - icc[0, 1]) / ( - 4.0 * icc[1, 1] - 2.0 * icc[2, 1] - 2.0 * icc[0, 1] - ) - dy = (icc[1, 2] - icc[1, 0]) / ( - 4.0 * icc[1, 1] - 2.0 * icc[1, 2] - 2.0 * icc[1, 0] - ) + dx = (icc[2, 1] - icc[0, 1]) / (4.0 * icc[1, 1] - 2.0 * icc[2, 1] - 2.0 * icc[0, 1]) + dy = (icc[1, 2] - icc[1, 0]) / (4.0 * icc[1, 1] - 2.0 * icc[1, 2] - 2.0 * icc[1, 0]) dx = dx.item() dy = dy.item() else: @@ -383,7 +384,9 @@ def weighted_cross_correlation_shift( if weight_real is not None: w = np.asarray(weight_real) if w.shape != cc_real.shape: - raise ValueError(f"weight_real.shape={w.shape} must match correlation shape {cc_real.shape}.") + raise ValueError( + f"weight_real.shape={w.shape} must match correlation shape {cc_real.shape}." + ) cc_pick = cc_real * w else: cc_pick = cc_real @@ -422,7 +425,9 @@ def weighted_cross_correlation_shift( return shift_rc if im is None: - raise ValueError("return_shifted_image=True requires `im` (or its FFT via fft_input=True).") + raise ValueError( + "return_shifted_image=True requires `im` (or its FFT via fft_input=True)." + ) if F_im is None: F_im = np.asarray(im) if fft_input else np.fft.fft2(np.asarray(im)) diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index 2a79312b..8eb0937c 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1,3 +1,6 @@ from quantem.diffraction.polar import RDF as RDF -from quantem.diffraction.strain_autocorrelation import StrainMapAutocorrelation as StrainMapAutocorrelation +from quantem.diffraction.strain_autocorrelation import ( + StrainMapAutocorrelation as StrainMapAutocorrelation, +) from quantem.diffraction.maped import MAPED as MAPED +from quantem.diffraction.maped import MAPEDTorch as MAPEDTorch diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 3b5154c0..ad639d07 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1,17 +1,25 @@ from __future__ import annotations +import math import warnings from typing import Any, Sequence import numpy as np -from scipy.ndimage import gaussian_filter, shift as ndi_shift +import torch +import torch.nn.functional as F +import torchvision +from scipy.ndimage import gaussian_filter +from scipy.ndimage import shift as ndi_shift from scipy.signal import convolve2d from scipy.signal.windows import tukey from tqdm import tqdm from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize -from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift +from quantem.core.utils.imaging_utils import ( + cross_correlation_shift_torch, + weighted_cross_correlation_shift, +) from quantem.core.visualization import show_2d @@ -55,10 +63,14 @@ def from_datasets(cls, datasets: Sequence[Dataset4dstem]) -> MAPED: ds_list: list[Dataset4dstem] = [] for d in datasets: if not isinstance(d, Dataset4dstem): - raise TypeError("MAPED.from_datasets expects a sequence of Dataset4dstem instances.") + raise TypeError( + "MAPED.from_datasets expects a sequence of Dataset4dstem instances." + ) ds_list.append(d) if not ds_list: - raise ValueError("MAPED.from_datasets expects a non-empty sequence of Dataset4dstem instances.") + raise ValueError( + "MAPED.from_datasets expects a non-empty sequence of Dataset4dstem instances." + ) return cls(datasets=ds_list, _token=cls._token) def preprocess( @@ -87,7 +99,9 @@ def preprocess( else: self.scales = np.asarray(list(scale), dtype=float) if self.scales.shape != (n,): - raise ValueError("scale must be a scalar or a sequence with the same length as datasets.") + raise ValueError( + "scale must be a scalar or a sequence with the same length as datasets." + ) if np.any(self.scales == 0): raise ValueError("scale entries must be nonzero.") @@ -119,7 +133,9 @@ def preprocess( if plot_summary: tiles = [[(self.im_bf[i] / self.scales[i]), self.dp_mean[i]] for i in range(n)] - titles = [[f"{i} - Mean Bright Field", f"{i} - Mean Diffraction Pattern"] for i in range(n)] + titles = [ + [f"{i} - Mean Bright Field", f"{i} - Mean Diffraction Pattern"] for i in range(n) + ] show_2d(tiles, title=titles, **plot_kwargs) return self @@ -172,7 +188,9 @@ def diffraction_origin( for i in range(n): dp = np.asarray(self.dp_mean[i]) if sigma is not None and float(sigma) > 0: - dp_use = gaussian_filter(dp.astype(float, copy=False), float(sigma), mode="nearest") + dp_use = gaussian_filter( + dp.astype(float, copy=False), float(sigma), mode="nearest" + ) else: dp_use = dp r, c = np.unravel_index(int(np.argmax(dp_use)), dp_use.shape) @@ -184,7 +202,9 @@ def diffraction_origin( else: origins_list = list(origins) if len(origins_list) != n: - raise ValueError("origins must be a single (row,col) tuple or a list of length n.") + raise ValueError( + "origins must be a single (row,col) tuple or a list of length n." + ) origins_arr = np.asarray(origins_list, dtype=int) if origins_arr.shape != (n, 2): raise ValueError("origins must have shape (n, 2) after conversion.") @@ -240,13 +260,16 @@ def diffraction_align( if not hasattr(self, "dp_mean"): raise RuntimeError("Run preprocess() first so self.dp_mean exists.") if not hasattr(self, "diffraction_origins"): - raise RuntimeError("Run diffraction_origin() first so self.diffraction_origins exists.") + raise RuntimeError( + "Run diffraction_origin() first so self.diffraction_origins exists." + ) H, W = np.asarray(self.dp_mean[0]).shape - w = tukey(H, alpha=2.0 * float(edge_blend) / float(H))[:, None] * tukey( - W, alpha=2.0 * float(edge_blend) / float(W) - )[None, :] + w = ( + tukey(H, alpha=2.0 * float(edge_blend) / float(H))[:, None] + * tukey(W, alpha=2.0 * float(edge_blend) / float(W))[None, :] + ) r = np.fft.fftfreq(H, 1.0 / float(H))[:, None] c = np.fft.fftfreq(W, 1.0 / float(W))[None, :] @@ -296,8 +319,7 @@ def diffraction_align( return self - - def real_space_align( + def real_space_align( # torch.grid_sample self, num_images=None, num_iter: int = 3, @@ -592,7 +614,9 @@ def merge_datasets( elif s == "median": pad_val_dp = float(np.median(v)) else: - raise ValueError("diffraction_pad_val must be a float or one of {'min','max','mean','median'}.") + raise ValueError( + "diffraction_pad_val must be a float or one of {'min','max','mean','median'}." + ) else: pad_val_dp = float(diffraction_pad_val) @@ -761,132 +785,1178 @@ def merge_datasets( return dataset_merged -def shift_images( - images, - shifts_rc, - edge_blend: float = 8.0, - padding=None, - pad_val: str | float = 0.0, - shift_method: str = "bilinear", -): +class MAPEDTorch(AutoSerialize): """ - Shift and blend a stack of 2D images into a common padded canvas. - - Parameters - ---------- - images - Sequence of (H, W) arrays. - shifts_rc - Array-like of shape (n, 2) with (row, col) shifts for each image. - edge_blend - Tukey taper width in pixels for image blending. - padding - Output padding. If None, set from max shift and edge_blend. - pad_val - Fill value outside support ('min','max','mean','median' or float). - shift_method - 'bilinear' or 'fourier'. + Merge-Averaged Precession Electron Diffraction (MAPED) helper coded in PyTorch. - Returns - ------- - np.ndarray - Blended image of shape (H + 2*padding, W + 2*padding). + This class manages a set of 4D-STEM datasets and provides utilities to: + - compute mean BF and mean DP summaries, + - choose/find diffraction origins, + - align diffraction space and real space, + - merge datasets into a single composite Dataset4dstem. """ - images = [np.asarray(im, dtype=float) for im in images] - if len(images) == 0: - raise ValueError("images must be non-empty") - H, W = images[0].shape - for im in images: - if im.shape != (H, W): - raise ValueError("all images must have the same shape") + _token = object() - shifts_rc = np.asarray(shifts_rc, dtype=float) - if shifts_rc.shape != (len(images), 2): - raise ValueError("shifts_rc must have shape (len(images), 2)") + def __init__( + self, + datasets: list[torch.Tensor], + device: str | Any, + dtype: str | Any, + _token: object | None = None, + ): + if _token is not self._token: + raise RuntimeError("Use MAPED.from_datasets() to instantiate this class.") + super().__init__() + self.datasets = datasets + self.metadata: dict[str, Any] = {} + self.device = device + self.dtype = dtype - if isinstance(pad_val, str): - s = pad_val.strip().lower() - v = np.stack(images, axis=0).reshape(-1) - if s == "min": - pad_val_f = float(np.min(v)) - elif s == "max": - pad_val_f = float(np.max(v)) - elif s == "mean": - pad_val_f = float(np.mean(v)) - elif s == "median": - pad_val_f = float(np.median(v)) + @classmethod + def from_datasets(cls, datasets: Sequence[torch.Tensor]) -> MAPED: + """ + Construct a MAPED instance from a non-empty sequence of Dataset4dstem. + + Parameters + ---------- + datasets + Sequence of Dataset4dstem instances. + + Returns + ------- + MAPED + New MAPED instance. + """ + if not isinstance(datasets, Sequence) or isinstance(datasets, (str, bytes)): + raise TypeError("MAPED.from_datasets expects a sequence of Torch tensor instances.") + ds_list: list[torch.Tensor] = [] + for d in datasets: + if not isinstance(d, torch.Tensor): + raise TypeError( + "MAPED.from_datasets expects a sequence of Torch tensor instances." + ) + ds_list.append(d) + + dtypes = np.array([dataset.dtype for dataset in datasets]) + devices = np.array([dataset.device for dataset in datasets]) + + # check that all datasets have the same dtype and device + if not np.all(dtypes == dtypes[0]): + raise TypeError("All datasets need to have the same type") + if not np.all(devices == devices[0]): + raise TypeError("All datasets need to have the same device") + + if not ds_list: + raise ValueError( + "MAPED.from_datasets expects a non-empty sequence of Torch tensor instances." + ) + return cls(datasets=ds_list, _token=cls._token, device=devices[0], dtype=dtypes[0]) + + def preprocess( + self, + plot_summary: bool = True, + scale: float | Sequence[float] | None = None, + **plot_kwargs: Any, + ) -> MAPED: + """ + Compute dataset summary images. + + Stores + ------ + self.scales : torch.tensor + Per-dataset scaling factors (n,). + self.dp_mean : list[torch.tensor] + Mean diffraction patterns (H, W), one per dataset. + self.im_bf : list[torch.tensor] + Mean bright-field images (R, C), one per dataset. + """ + n = len(self.datasets) + + if scale is None: + self.scales = torch.ones(n, dtype=self.dtype, device=self.device) + elif isinstance(scale, (int, float, np.floating)): + self.scales = torch.full(n, float(scale), dtype=float) else: - raise ValueError("pad_val must be a float or one of {'min','max','mean','median'}") - else: - pad_val_f = float(pad_val) + self.scales = torch.tensor(scale, dtype=self.dtype, device=self.device) + if self.scales.dim != (n,): + raise ValueError( + "scale must be a scalar or a sequence with the same length as datasets." + ) + if torch.any(self.scales == 0): + raise ValueError("scale entries must be nonzero.") - if padding is None: - max_shift = float(np.max(np.abs(shifts_rc))) if shifts_rc.size else 0.0 - padding = int(np.ceil(max_shift + float(edge_blend))) + 2 - padding = int(padding) + self.dp_mean: list[torch.Tensor] = [] + self.im_bf: list[torch.Tensor] = [] - alpha_r = min(1.0, 2.0 * float(edge_blend) / float(H)) if edge_blend > 0 else 0.0 - alpha_c = min(1.0, 2.0 * float(edge_blend) / float(W)) if edge_blend > 0 else 0.0 - w = tukey(H, alpha=alpha_r)[:, None] * tukey(W, alpha=alpha_c)[None, :] - w = w.astype(float, copy=False) + for d in self.datasets: + dp_arr = torch.mean(d, dim=(0, 1)) - Hp = H + 2 * padding - Wp = W + 2 * padding + im_bf_arr = torch.mean(d, dim=(2, 3)) - stack_w = np.zeros((len(images), Hp, Wp), dtype=float) - stack = np.zeros_like(stack_w) + self.dp_mean.append(dp_arr) + self.im_bf.append(im_bf_arr) - r0 = padding - c0 = padding - stack_w[:, r0 : r0 + H, c0 : c0 + W] = w[None, :, :] - for ind, im in enumerate(images): - stack[ind, r0 : r0 + H, c0 : c0 + W] = im * w + if plot_summary: + tiles = [[(self.im_bf[i] / self.scales[i]), self.dp_mean[i]] for i in range(n)] + titles = [ + [f"{i} - Mean Bright Field", f"{i} - Mean Diffraction Pattern"] for i in range(n) + ] + show_2d(tiles, title=titles, **plot_kwargs) - method = str(shift_method).strip().lower() - if method not in {"bilinear", "fourier"}: - raise ValueError("shift_method must be 'bilinear' or 'fourier'") + return self - if method == "fourier": - kr = np.fft.fftfreq(Hp)[:, None] - kc = np.fft.fftfreq(Wp)[None, :] - for ind in range(len(images)): - dr, dc = shifts_rc[ind, 0], shifts_rc[ind, 1] - ramp = np.exp(-2j * np.pi * (kr * dr + kc * dc)) + def diffraction_origin( + self, + origins=None, + sigma=None, + plot_origins: bool = True, + plot_indices=None, + **plot_kwargs: Any, + ) -> MAPED: + """ + Choose or automatically find the origin in diffraction space. - F = np.fft.fft2(stack[ind]) - stack[ind] = np.fft.ifft2(F * ramp).real + Parameters + ---------- + origins + Optional manual origins. Can be: + - a single (row, col) tuple, applied to all datasets + - a list of (row, col) tuples of length n (one per dataset) + sigma + Optional low-pass smoothing sigma (pixels) applied to each mean DP prior to peak finding. + plot_origins + If True, plot mean diffraction patterns with overlaid origin markers. + plot_indices + Optional indices to plot. If None, plots all datasets. + **plot_kwargs + Passed to show_2d. - Fw = np.fft.fft2(stack_w[ind]) - stack_w[ind] = np.fft.ifft2(Fw * ramp).real - stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) - else: - for ind in range(len(images)): - stack[ind] = ndi_shift( - stack[ind], - shift=(shifts_rc[ind, 0], shifts_rc[ind, 1]), - order=1, - mode="constant", - cval=0.0, - prefilter=False, - ) - stack_w[ind] = ndi_shift( - stack_w[ind], - shift=(shifts_rc[ind, 0], shifts_rc[ind, 1]), - order=1, - mode="constant", - cval=0.0, - prefilter=False, + Stores + ------ + self.diffraction_origins : np.ndarray + Array of shape (n, 2) with integer (row, col) origins. + """ + n = len(self.datasets) + if not hasattr(self, "dp_mean"): + raise RuntimeError("Run preprocess() first so self.dp_mean exists.") + + if plot_indices is None: + plot_indices_list = list(range(n)) + else: + plot_indices_list = list(plot_indices) + for i in plot_indices_list: + if i < 0 or i >= n: + raise IndexError("plot_indices contains an out-of-range index.") + + if sigma is not None and float(sigma) > 0: + gaussian_filter_torch = torchvision.transforms.GaussianBlur( + kernel_size=[2 * int(2 * float(sigma)) + 1, 2 * int(2 * float(sigma)) + 1], + sigma=[sigma, sigma], ) - stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) - edge_w = np.clip(1.0 - np.sum(stack_w, axis=0), 0.0, 1.0) + dp_means_use = gaussian_filter_torch(torch.stack(self.dp_mean)) + else: + dp_means_use = torch.stack(self.dp_mean) - num = np.sum(stack, axis=0) + edge_w * pad_val_f - den = np.sum(stack_w, axis=0) + edge_w + if origins is None: + origins_arr = torch.zeros((n, 2), dtype=torch.int) + for i in range(n): + dp_use = dp_means_use[i] - out = np.empty_like(num) - np.divide(num, den, out=out, where=den != 0.0) - out[den == 0.0] = 0.0 + r, c = torch.unravel_index(torch.argmax(dp_use), dp_use.shape) + origins_arr[i, 0] = int(r) + origins_arr[i, 1] = int(c) + else: + if isinstance(origins, tuple) and len(origins) == 2: + origins_arr = torch.tile( + torch.tensor(origins, dtype=torch.int, device=self.device)[None, :], (n, 1) + ) + else: + origins_list = list(origins) + if len(origins_list) != n: + raise ValueError( + "origins must be a single (row,col) tuple or a list of length n." + ) + origins_arr = torch.tensor(origins_list, dtype=torch.int, device=self.device) + if origins_arr.shape != (n, 2): + raise ValueError("origins must have shape (n, 2) after conversion.") + + self.diffraction_origins = origins_arr + + if plot_origins: + arrays = [np.asarray(self.dp_mean[i].cpu()) for i in plot_indices_list] + titles = [f"{i} - Mean Diffraction Pattern" for i in plot_indices_list] + fig, ax = show_2d(arrays, title=titles, returnfig=True, **plot_kwargs) + axs = np.ravel(np.asarray(ax, dtype=object)) + for j, i in enumerate(plot_indices_list): + r, c = self.diffraction_origins[i].cpu().numpy() + axs[j].plot([c], [r], marker="+", color="red", markersize=16, markeredgewidth=2) + + return self + + def diffraction_align( + self, + edge_blend: float = 16.0, + padding=None, + pad_val: str | float = "min", + upsample_factor: int = 100, + weight_scale: float = 1 / 8, + plot_aligned: bool = True, + **plot_kwargs: Any, + ) -> MAPED: + """ + Align mean diffraction patterns using weighted cross-correlation in Fourier space. + + Parameters + ---------- + edge_blend + Tukey window edge taper (pixels). + padding + Passed to shift_images for plotting. + pad_val + Passed to shift_images for plotting. + upsample_factor + Subpixel upsampling factor for correlation peak estimation. + weight_scale + Radial weight falloff scale (fraction of mean DP size). + plot_aligned + If True, plot aligned mean diffraction patterns. + **plot_kwargs + Passed to show_2d when plotting. + + Stores + ------ + self.diffraction_shifts : np.ndarray + Array of shape (n, 2) with (row, col) shifts to align diffraction patterns. + """ + if not hasattr(self, "dp_mean"): + raise RuntimeError("Run preprocess() first so self.dp_mean exists.") + if not hasattr(self, "diffraction_origins"): + raise RuntimeError( + "Run diffraction_origin() first so self.diffraction_origins exists." + ) + + H, W = self.dp_mean[0].shape + + w = ( + tukey_torch( + H, + alpha=2.0 * float(edge_blend) / float(H), + device=self.device, + dtype=torch.float32, + )[:, None] + * tukey_torch( + W, + alpha=2.0 * float(edge_blend) / float(W), + device=self.device, + dtype=torch.float32, + )[None, :] + ) + + r = torch.fft.fftfreq(H, 1.0 / float(H))[:, None] + c = torch.fft.fftfreq(W, 1.0 / float(W))[None, :] + + n = len(self.dp_mean) + self.diffraction_shifts = torch.zeros((n, 2), device=self.device, dtype=torch.float32) + + G_ref = torch.fft.fft2(w * self.dp_mean[0]) + xy0 = self.diffraction_origins[0] + + for ind in range(1, n): + G = torch.fft.fft2(w * self.dp_mean[ind]) + xy = self.diffraction_origins[ind] + + dr2 = (r - xy0[0] + xy[0]) ** 2 + (c - xy0[1] + xy[1]) ** 2 + im_weight = torch.clip( + 1.0 + - torch.sqrt(dr2) + / float(torch.mean(torch.tensor([H, W], device=self.device, dtype=torch.float32))) + / float(weight_scale), + 0.0, + 1.0, + ) + im_weight = torch.sin(im_weight * torch.pi / 2.0) ** 2 + shift_rc = cross_correlation_shift_torch( # not torchified yet + im_ref=G_ref, + im=G, + # weight_real=im_weight * 0.0 + 1.0, + upsample_factor=int(upsample_factor), + fft_input=True, + ) + kr = torch.fft.fftfreq(H, device=self.device)[:, None] + kc = torch.fft.fftfreq(W, device=self.device)[None, :] + + phase_ramp = torch.exp(-2j * torch.pi * (kr * shift_rc[0] + kc * shift_rc[1])) + + G_shift = G * phase_ramp + self.diffraction_shifts[ind, :] = torch.tensor( + shift_rc, device=self.device, dtype=torch.float32 + ) + + G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) + + self.diffraction_shifts -= torch.mean(self.diffraction_shifts, axis=0)[None, :] + if plot_aligned: + im_aligned = shift_images_torch( + images=torch.stack(self.dp_mean), + shifts_rc=self.diffraction_shifts, + edge_blend=float(edge_blend), + padding=padding, + pad_val=pad_val, + ) + show_2d(im_aligned.unbind(0), **plot_kwargs) + + return self + + def real_space_align( + self, + num_images=None, + num_iter: int = 3, + edge_blend: float = 1.0, + padding=None, + pad_val: str | float = "median", + upsample_factor: int = 100, + max_shift=None, + shift_method: str = "bilinear", + edge_filter: bool = True, + edge_sigma: float = 2.0, + hanning_filter: bool = False, + plot_aligned: bool = True, + **plot_kwargs: Any, + ) -> MAPED: + """ + Align real-space mean BF images using iterative average-reference correlation. + + Parameters + ---------- + num_images + If provided, align only the first num_images images. + num_iter + Number of refinement iterations. + edge_blend + Used to set default correlation padding when max_shift is None. + padding + Passed to shift_images for plotting. + pad_val + Passed to shift_images for plotting. + upsample_factor + Subpixel upsampling factor for correlation peak estimation. + max_shift + Optional maximum shift constraint passed to weighted_cross_correlation_shift. + shift_method + Passed to shift_images for plotting ('bilinear' or 'fourier'). + edge_filter + If True, correlate on gradient magnitude instead of raw intensity. + edge_sigma + Gaussian sigma applied to gradients when edge_filter is True. + hanning_filter + If True, apply a Hanning window prior to FFT. + plot_aligned + If True, plot aligned mean BF images. + **plot_kwargs + Passed to show_2d when plotting. + + Stores + ------ + self.real_space_shifts : np.ndarray + Array of shape (n_total, 2) with (row, col) shifts for aligned datasets. + """ + if not hasattr(self, "im_bf"): + raise RuntimeError("Run preprocess() first so self.im_bf exists.") + if len(self.im_bf) == 0: + raise RuntimeError("No images found in self.im_bf.") + + H, W = self.im_bf[0].shape + for im in self.im_bf: + if im.shape != (H, W): + raise ValueError("all self.im_bf images must have the same shape") + + n_total = len(self.im_bf) + if num_images is None: + n = n_total + else: + n = int(num_images) + if n <= 0: + raise ValueError("num_images must be positive") + n = min(n, n_total) + + if int(num_iter) < 1: + raise ValueError("num_iter must be >= 1") + + if max_shift is not None: + pad_cc = int(np.ceil(float(max_shift))) + 4 + else: + pad_cc = int(np.ceil(float(edge_blend))) + 4 + + Hp = H + 2 * pad_cc + Wp = W + 2 * pad_cc + r0 = pad_cc + c0 = pad_cc + + w_h = torch.ones((H, W), dtype=torch.float32, device=self.device) + if hanning_filter: + w_h = ( + torch.hann_window(H, dtype=torch.float32, device=self.device)[:, None] + * torch.hanning(W, dtype=torch.float32, device=self.device)[None, :] + ) + w_h_pad = torch.zeros((Hp, Wp), dtype=torch.float32, device=self.device) + w_h_pad[r0 : r0 + H, c0 : c0 + W] = w_h + w_h_sum = torch.sum(w_h_pad) + if w_h_sum <= 0: + raise RuntimeError("hanning window sum is zero") + + if edge_filter: + wx = torch.tensor( + [[-1.0, -2.0, -1.0], [0.0, 0.0, 0.0], [1.0, 2.0, 1.0]], + dtype=torch.float32, + device=self.device, + ) + else: + wx = None + + base_pad = torch.zeros((n, Hp, Wp), dtype=torch.float32, device=self.device) + for i in range(n): + im0 = self.im_bf[i] + + if edge_filter: + pad_symmetric = wx.shape[-1] // 2 + im0_pad = F.pad( + im0.unsqueeze(0).unsqueeze(0), + pad=(pad_symmetric, pad_symmetric, pad_symmetric, pad_symmetric), + mode="reflect", + ) + + gx = F.conv2d(im0_pad, wx.unsqueeze(0).unsqueeze(0))[0, 0] + gy = F.conv2d(im0_pad, wx.T.unsqueeze(0).unsqueeze(0))[0, 0] + + gaussian_filt = torchvision.transforms.GaussianBlur( + kernel_size=[ + 2 * int(2 * float(edge_sigma)) + 1, + 2 * int(2 * float(edge_sigma)) + 1, + ], + sigma=[edge_sigma, edge_sigma], + ) + gx = gaussian_filt(gx.unsqueeze(0)) + gy = gaussian_filt(gy.unsqueeze(0)) + im_use = torch.sqrt(gx * gx + gy * gy) + else: + im_use = im0 + + base_pad[i, r0 : r0 + H, c0 : c0 + W] = im_use + + shifts = torch.zeros((n, 2), dtype=torch.float32, device=self.device) + + for _ in range(int(num_iter)): + G_list = torch.empty((n, Hp, Wp), dtype=torch.complex128) + + # shift images to current guess + ims_a = shift_images_torch(base_pad, shifts) + ims_mean = torch.sum(ims_a * w_h_pad, dim=(1, 2)) / w_h_sum + + ims_win = (ims_a - ims_mean[:, None, None]) * w_h_pad[None] + G_list = torch.fft.fft2(ims_win) + + G_ref = torch.mean(G_list, axis=0) + + # perform cross correlation again + for i in range(1, n): + drc = cross_correlation_shift_torch( + im_ref=G_ref, + im=G_list[i], + # weight_real=None, + upsample_factor=int(upsample_factor), + # max_shift=max_shift, + fft_input=True, + # fft_output=False, + # return_shifted_image=False, + ) + + shifts[i, 0] += float(drc[0]) + shifts[i, 1] += float(drc[1]) + + shifts -= shifts[0][None, :].clone() + + shifts -= torch.mean(shifts, dim=0)[None, :] + + self.real_space_shifts = torch.zeros((n_total, 2), dtype=torch.float32, device=self.device) + self.real_space_shifts[:n, :] = shifts + + if plot_aligned: + im_aligned = shift_images_torch( + images=torch.stack(self.im_bf[:n]), + shifts_rc=self.real_space_shifts[:n, :], + edge_blend=float(edge_blend), + padding=padding, + pad_val=pad_val, + mode=shift_method, + blend=False, + ) + show_2d(im_aligned.sum(0), **plot_kwargs) + + return self + + def merge_datasets( + self, + real_space_padding=0, + real_space_edge_blend=1.0, + diffraction_padding=0, + diffraction_edge_blend=0.0, + diffraction_pad_val="min", + shift_method: str = "bilinear", + dtype=None, + scale_output: bool = False, + plot_result: bool = True, + batch_size: int = None, + **plot_kwargs: Any, + ) -> Dataset4dstem: + """ + Merge aligned datasets into a single Dataset4dstem. + + Requires + -------- + self.real_space_shifts + From real_space_align(). + self.diffraction_shifts + From diffraction_align(). + + Parameters + ---------- + real_space_padding + Output scan padding in pixels (adds border to scan grid). + real_space_edge_blend + Tukey taper width for scan-space interpolation weights. + diffraction_padding + Output diffraction padding in pixels (adds border around DPs). + diffraction_edge_blend + Tukey taper width for diffraction-space weights. + diffraction_pad_val + Pad value for diffraction padding ('min','max','mean','median' or float). + shift_method + Diffraction shift method: 'bilinear' or 'fourier'. + dtype + Output dtype. If None, uses parent dtype. + scale_output + If True and dtype is integer, scale to full dynamic range using global max. + plot_result + If True, plot merged BF and merged mean DP. + batch_size + Number of rows to process per batch. If None, uses adaptive sizing (1-32 rows). + **plot_kwargs + Passed to show_2d. + + Returns + ------- + Dataset4dstem + Merged dataset. + """ + if not hasattr(self, "real_space_shifts"): + raise RuntimeError("Run real_space_align() first so self.real_space_shifts exists.") + if not hasattr(self, "diffraction_shifts"): + raise RuntimeError("Run diffraction_align() first so self.diffraction_shifts exists.") + + arrays = self.datasets + n = len(arrays) + if n == 0: + raise RuntimeError("No datasets found in self.datasets.") + + Rs, Cs, H, W = arrays[0].shape + for a in arrays: + if a.shape != (Rs, Cs, H, W): + raise ValueError("All dataset arrays must have the same shape (Rs, Cs, H, W).") + + rs_shifts = self.real_space_shifts + dp_shifts = self.diffraction_shifts + if rs_shifts.shape != (n, 2): + raise ValueError("self.real_space_shifts must have shape (n, 2).") + if dp_shifts.shape != (n, 2): + raise ValueError("self.diffraction_shifts must have shape (n, 2).") + + if dtype is None: + dtype_out = arrays[0].dtype + warnings.warn(f"dtype=None; using parent dtype {dtype_out}.", RuntimeWarning) + else: + dtype_out = torch.dtype(dtype) + + real_space_padding = int(real_space_padding) + diffraction_padding = int(diffraction_padding) + + Rout = Rs + 2 * real_space_padding + Cout = Cs + 2 * real_space_padding + + Hp = H + 2 * diffraction_padding + Wp = W + 2 * diffraction_padding + rp0 = diffraction_padding + cp0 = diffraction_padding + + method = str(shift_method).strip().lower() + if method not in {"bilinear", "fourier"}: + raise ValueError("shift_method must be 'bilinear' or 'fourier'.") + + if real_space_edge_blend and float(real_space_edge_blend) > 0: + alpha_r = min(1.0, 2.0 * float(real_space_edge_blend) / float(Rs)) + alpha_c = min(1.0, 2.0 * float(real_space_edge_blend) / float(Cs)) + w_rs = ( + tukey_torch(Rs, alpha=alpha_r, device=self.device, dtype=torch.float32)[:, None] + * tukey_torch(Cs, alpha=alpha_c, device=self.device, dtype=torch.float32)[None, :] + ) + else: + w_rs = torch.ones((Rs, Cs), dtype=torch.float32, device=self.device) + + if diffraction_edge_blend and float(diffraction_edge_blend) > 0: + alpha_dr = min(1.0, 2.0 * float(diffraction_edge_blend) / float(H)) + alpha_dc = min(1.0, 2.0 * float(diffraction_edge_blend) / float(W)) + w_dp = ( + tukey_torch(H, alpha=alpha_dr, device=self.device, dtype=torch.float32)[:, None] + * tukey_torch(W, alpha=alpha_dc, device=self.device, dtype=torch.float32)[None, :] + ) + else: + w_dp = torch.ones((H, W), dtype=torch.float32, device=self.device) + + dp_means = [torch.mean(a, axis=(0, 1)) for a in arrays] + v = torch.stack(dp_means, axis=0).reshape(-1) + + if isinstance(diffraction_pad_val, str): + s = diffraction_pad_val.strip().lower() + if s == "min": + pad_val_dp = float(torch.min(v)) + elif s == "max": + pad_val_dp = float(torch.max(v)) + elif s == "mean": + pad_val_dp = float(torch.mean(v)) + elif s == "median": + pad_val_dp = float(torch.median(v)) + else: + raise ValueError( + "diffraction_pad_val must be a float or one of {'min','max','mean','median'}." + ) + else: + pad_val_dp = float(diffraction_pad_val) + + wdp_pad = torch.zeros((Hp, Wp), dtype=torch.float32, device=self.device) + wdp_pad[rp0 : rp0 + H, cp0 : cp0 + W] = w_dp + + wdp_shifted = torch.zeros((n, Hp, Wp), dtype=torch.float32, device=self.device) + if method == "fourier": + kr = torch.fft.fftfreq(Hp, device=self.device)[:, None] + kc = torch.fft.fftfreq(Wp, device=self.device)[None, :] + Fw = torch.fft.fft2(wdp_pad) + ramps: list[torch.Tensor] = [] + for i in range(n): + dr, dc = dp_shifts[i, 0], dp_shifts[i, 1] + + ramp = torch.exp(-2j * torch.pi * (kr * dr + kc * dc)) + ramps.append(ramp) + w_i = torch.fft.ifft2(Fw * ramp).real + wdp_shifted[i] = torch.clip(w_i, 0.0, 1.0) + else: + for i in range(n): + w_i = shift_images_torch( + wdp_pad, + shifts_rc=dp_shifts[i, :], + mode="bilinear", + ) + wdp_shifted[i] = w_i + wdp_shifted = torch.clip(w_i, 0.0, 1.0) + + coverage = torch.clip(torch.sum(wdp_shifted, dim=0), 0.0, 1.0) + edge_w_dp = 1.0 - coverage + + # Determine batch size based on available memory + if batch_size is None: + batch_size = max(1, min(32, Rout // 2)) # Adaptive batch size (1-32 rows) + + c_out = torch.arange(Cout, dtype=torch.float32, device=self.device) + c_base = c_out - real_space_padding # (Cout,) + + merged = torch.zeros((Rout, Cout, Hp, Wp), dtype=torch.float64, device=self.device) + + for batch_start in tqdm( + range(0, Rout, batch_size), + desc="Merging (batches)", + total=(Rout + batch_size - 1) // batch_size, + ): + batch_end = min(batch_start + batch_size, Rout) + batch_rows = torch.arange( + batch_start, batch_end, dtype=torch.float32, device=self.device + ) + + num_batch = torch.zeros( + (batch_end - batch_start, Cout, Hp, Wp), dtype=torch.float32, device=self.device + ) + den_batch = torch.zeros( + (batch_end - batch_start, Cout, Hp, Wp), dtype=torch.float32, device=self.device + ) + + r_base_batch = batch_rows.unsqueeze(1) - real_space_padding # (batch_size, 1) + c_base_batch = c_base.unsqueeze(0) # (1, Cout) + + for i in range(n): + a = arrays[i] + if isinstance(a, torch.Tensor): + a = a.float() + else: + a = torch.tensor(a, dtype=torch.float32, device=self.device) + + r_in = r_base_batch.expand(-1, Cout) - rs_shifts[i, 0] # (batch_size, Cout) + c_in = ( + c_base_batch.expand(batch_end - batch_start, -1) - rs_shifts[i, 1] + ) # (batch_size, Cout) + + c_norm = 2.0 * c_in / (Cs - 1) - 1.0 # (batch_size, Cout) + r_norm = 2.0 * r_in / (Rs - 1) - 1.0 # (batch_size, Cout) + + a_reshaped = ( + a.view(Rs, Cs, H * W).permute(2, 0, 1).unsqueeze(0) + ) # (1, H*W, Rs, Cs) + + # Reshape w_rs from (Rs, Cs) to (1, 1, Rs, Cs) + w_rs_reshaped = w_rs.unsqueeze(0).unsqueeze(0) # (1, 1, Rs, Cs) + + dp_interp_list = [] + wi_list = [] + + # Loop through batches, vectorize columns per batch + for b in range(batch_end - batch_start): + grid_batch = torch.stack( + [c_norm[b : b + 1, :], r_norm[b : b + 1, :]], dim=-1 + ).unsqueeze(2) # (1, Cout, 1, 2) + + dp_sample = torch.nn.functional.grid_sample( + a_reshaped, + grid_batch, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + + wi_sample = torch.nn.functional.grid_sample( + w_rs_reshaped, + grid_batch, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + + # Reshape to (Cout, H, W) and (Cout,) + dp_b = ( + dp_sample.squeeze(0).squeeze(-1).view(H, W, Cout).permute(2, 0, 1) + ) # (Cout, H, W) + wi_b = wi_sample.squeeze(0).squeeze(-1).squeeze(0) # (Cout,) + + dp_interp_list.append(dp_b) + wi_list.append(wi_b) + + dp_interp = torch.stack(dp_interp_list) # (batch_size, Cout, H, W) + wi = torch.stack(wi_list) # (batch_size, Cout) + + # Pad to diffraction canvas: (batch_size, Cout, Hp, Wp) + dp_padded = torch.zeros( + (batch_end - batch_start, Cout, Hp, Wp), + dtype=torch.float32, + device=self.device, + ) + dp_padded[:, :, rp0 : rp0 + H, cp0 : cp0 + W] = ( + dp_interp * w_dp.unsqueeze(0).unsqueeze(0) + ).float() + + # apply to DPs + if method == "fourier": + ramp = ramps[i] + fft_result = torch.fft.fft2(dp_padded) # (batch_size, Cout, Hp, Wp) + ramp_exp = ramp.unsqueeze(0).unsqueeze(0) # (1, 1, Hp, Wp) + dp_shifted = torch.fft.ifft2( + fft_result * ramp_exp + ).real # (batch_size, Cout, Hp, Wp) + else: + dp_shifted = torch.zeros_like(dp_padded) + for batch_idx in range(batch_end - batch_start): + for co in range(Cout): + dp_shifted[batch_idx, co] = shift_images_torch( + dp_padded[batch_idx, co].unsqueeze(0), + shifts_rc=dp_shifts[i, :].unsqueeze(0), + mode="bilinear", + ).squeeze(0) + + wi_exp = wi.unsqueeze(-1).unsqueeze(-1) # (batch_size, Cout, 1, 1) + wdp_i = wdp_shifted[i].unsqueeze(0).unsqueeze(0) # (1, 1, Hp, Wp) + + num_batch += wi_exp * dp_shifted + den_batch += wi_exp * wdp_i + + # clear memory + del a, a_reshaped, w_rs_reshaped, dp_padded, dp_shifted + torch.cuda.empty_cache() if torch.cuda.is_available() else None + + # Final division for this batch + num_final = num_batch + edge_w_dp.unsqueeze(0).unsqueeze(0) * pad_val_dp + den_final = den_batch + edge_w_dp.unsqueeze(0).unsqueeze(0) + + merged[batch_start:batch_end] = torch.where( + den_final != 0.0, + (num_final / den_final).to(torch.float64), + torch.zeros_like(num_final).to(torch.float64), + ) + + del num_batch, den_batch, num_final, den_final # clear memory + torch.cuda.empty_cache() if torch.cuda.is_available() else None + + self.im_bf_merged = torch.mean(merged, dim=(2, 3)) + self.dp_mean_merged = torch.mean(merged, dim=(0, 1)) + + self.im_bf_merged = torch.mean(merged, dim=(2, 3)) + self.dp_mean_merged = torch.mean(merged, dim=(0, 1)) + + try: + info = torch.iinfo(dtype_out) + is_int_dtype = True + except TypeError: + is_int_dtype = False + + if is_int_dtype: + dmin = float(info.min) + dmax = float(info.max) + + merged_f = merged + + if scale_output: + peak = torch.max(merged_f).item() + if peak <= 0.0: + merged_scaled = merged_f + else: + merged_scaled = merged_f * (dmax / peak) + + # unsigned in PyTorch is typically uint8 + lo, hi = (0.0, dmax) if dtype_out == torch.uint8 else (dmin, dmax) + merged_out = torch.rint(torch.clamp(merged_scaled, lo, hi)).to(dtype=dtype_out) + else: + below = torch.min(merged_f).item() + above = torch.max(merged_f).item() + if below < dmin or above > dmax: + warnings.warn( + f"Output overflow for dtype {dtype_out}: data range [{below}, {above}] exceeds " + f"[{dmin}, {dmax}]. Values will be clipped.", + RuntimeWarning, + ) + merged_out = torch.rint(torch.clamp(merged_f, dmin, dmax)).to(dtype=dtype_out) + else: + merged_out = merged.to(dtype=dtype_out) + + dataset_merged = Dataset4dstem.from_array(array=merged_out.cpu().numpy()) + dataset_merged.im_bf_merged = self.im_bf_merged + dataset_merged.dp_mean_merged = self.dp_mean_merged + + if plot_result: + show_2d( + [[self.im_bf_merged, self.dp_mean_merged]], + title=[["Merged Bright Field", "Merged Mean Diffraction Pattern"]], + **plot_kwargs, + ) + + return dataset_merged + + +def shift_images( + images, + shifts_rc, + edge_blend: float = 8.0, + padding=None, + pad_val: str | float = 0.0, + shift_method: str = "bilinear", +): + """ + Shift and blend a stack of 2D images into a common padded canvas. + + Parameters + ---------- + images + Sequence of (H, W) arrays. + shifts_rc + Array-like of shape (n, 2) with (row, col) shifts for each image. + edge_blend + Tukey taper width in pixels for image blending. + padding + Output padding. If None, set from max shift and edge_blend. + pad_val + Fill value outside support ('min','max','mean','median' or float). + shift_method + 'bilinear' or 'fourier'. + + Returns + ------- + np.ndarray + Blended image of shape (H + 2*padding, W + 2*padding). + """ + images = [np.asarray(im, dtype=float) for im in images] + if len(images) == 0: + raise ValueError("images must be non-empty") + + H, W = images[0].shape + for im in images: + if im.shape != (H, W): + raise ValueError("all images must have the same shape") + + shifts_rc = np.asarray(shifts_rc, dtype=float) + if shifts_rc.shape != (len(images), 2): + raise ValueError("shifts_rc must have shape (len(images), 2)") + + if isinstance(pad_val, str): + s = pad_val.strip().lower() + v = np.stack(images, axis=0).reshape(-1) + if s == "min": + pad_val_f = float(np.min(v)) + elif s == "max": + pad_val_f = float(np.max(v)) + elif s == "mean": + pad_val_f = float(np.mean(v)) + elif s == "median": + pad_val_f = float(np.median(v)) + else: + raise ValueError("pad_val must be a float or one of {'min','max','mean','median'}") + else: + pad_val_f = float(pad_val) + + if padding is None: + max_shift = float(np.max(np.abs(shifts_rc))) if shifts_rc.size else 0.0 + padding = int(np.ceil(max_shift + float(edge_blend))) + 2 + padding = int(padding) + + alpha_r = min(1.0, 2.0 * float(edge_blend) / float(H)) if edge_blend > 0 else 0.0 + alpha_c = min(1.0, 2.0 * float(edge_blend) / float(W)) if edge_blend > 0 else 0.0 + w = tukey(H, alpha=alpha_r)[:, None] * tukey(W, alpha=alpha_c)[None, :] + w = w.astype(float, copy=False) + + Hp = H + 2 * padding + Wp = W + 2 * padding + + stack_w = np.zeros((len(images), Hp, Wp), dtype=float) + stack = np.zeros_like(stack_w) + + r0 = padding + c0 = padding + stack_w[:, r0 : r0 + H, c0 : c0 + W] = w[None, :, :] + for ind, im in enumerate(images): + stack[ind, r0 : r0 + H, c0 : c0 + W] = im * w + + method = str(shift_method).strip().lower() + if method not in {"bilinear", "fourier"}: + raise ValueError("shift_method must be 'bilinear' or 'fourier'") + + if method == "fourier": + kr = np.fft.fftfreq(Hp)[:, None] + kc = np.fft.fftfreq(Wp)[None, :] + for ind in range(len(images)): + dr, dc = shifts_rc[ind, 0], shifts_rc[ind, 1] + ramp = np.exp(-2j * np.pi * (kr * dr + kc * dc)) + + F = np.fft.fft2(stack[ind]) + stack[ind] = np.fft.ifft2(F * ramp).real + + Fw = np.fft.fft2(stack_w[ind]) + stack_w[ind] = np.fft.ifft2(Fw * ramp).real + stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) + else: + for ind in range(len(images)): + stack[ind] = ndi_shift( + stack[ind], + shift=(shifts_rc[ind, 0], shifts_rc[ind, 1]), + order=1, + mode="constant", + cval=0.0, + prefilter=False, + ) + stack_w[ind] = ndi_shift( + stack_w[ind], + shift=(shifts_rc[ind, 0], shifts_rc[ind, 1]), + order=1, + mode="constant", + cval=0.0, + prefilter=False, + ) + stack_w[ind] = np.clip(stack_w[ind], 0.0, 1.0) + + edge_w = np.clip(1.0 - np.sum(stack_w, axis=0), 0.0, 1.0) + + num = np.sum(stack, axis=0) + edge_w * pad_val_f + den = np.sum(stack_w, axis=0) + edge_w + + out = np.empty_like(num) + np.divide(num, den, out=out, where=den != 0.0) + out[den == 0.0] = 0.0 + + return out + + +def tukey_torch(N, alpha=0.5, device=None, dtype=torch.float32): + """ + Creates a 1D Tukey window of length N and shape parameter alpha. + + Parameters + ---------- + N + int, Length of the window. + alpha + float, Shape parameter for the Tukey window. + device + torch.device, Device on which to create the window. + dtype + torch.dtype, Data type of the window. + + Returns + ------- + torch.Tensor + 1D Tukey window of length N. + """ + n = torch.arange(N, device=device, dtype=dtype) + w = torch.ones(N, device=device, dtype=dtype) + + if alpha <= 0: + return w + if alpha >= 1: + return torch.hann_window(N, device=device, dtype=dtype) + + edge = alpha * (N - 1) / 2 + + left = n < edge + right = n >= (N - 1 - edge) + + w[left] = 0.5 * (1 + torch.cos(torch.pi * (2 * n[left] / (alpha * (N - 1)) - 1))) + + w[right] = 0.5 * (1 + torch.cos(torch.pi * (2 * n[right] / (alpha * (N - 1)) - 2 / alpha + 1))) + + return w + + +def shift_images_torch( + images, + shifts_rc, + mode="bilinear", + blend: bool = False, + edge_blend: float = 8.0, + padding=None, + pad_val: str | float = 0.0, +): + """ + Shift (and optionally blend) a stack of 2D images by per-image (dr, dc) pixel shifts using grid_sample. + + Parameters + ---------- + images : torch.Tensor, shape (n, H, W) or (H, W) + Stack of images (or a single image). + shifts_rc : torch.Tensor, shape (n, 2) or (2,) + Per-image shifts as (row_shift, col_shift) in pixels. + mode : 'bilinear' or 'nearest' + blend : bool, whether to blend the shifted images using a Tukey window + edge_blend : float, Tukey edge width in pixels used when blending + padding : int or None, canvas padding. If None, computed from max shift + edge_blend + pad_val : float or one of 'min','max','mean','median', fill value outside support + + Returns + ------- + torch.Tensor — shifted (and blended) images; if input was a single image, returns (Hp, Wp), + otherwise returns (n, Hp, Wp) for blended result or (n, H, W) for non-blended. + """ + single = images.dim() == 2 + if single: + images = images.unsqueeze(0) + shifts_rc = shifts_rc.unsqueeze(0) + + n, H, W = images.shape + + shifts_rc = shifts_rc.to(dtype=torch.float32, device=images.device) + + if not blend: + # simple shift per-image without padding/blending — keep original behavior + imgs = images.unsqueeze(1) + grid_y, grid_x = torch.meshgrid( + torch.linspace(-1, 1, H, device=images.device), + torch.linspace(-1, 1, W, device=images.device), + indexing="ij", + ) + base_grid = torch.stack([grid_x, grid_y], dim=-1) # (H, W, 2) + grid = base_grid.unsqueeze(0).expand(n, -1, -1, -1).clone() # (n, H, W, 2) + grid[..., 0] -= 2.0 * shifts_rc[:, 1].view(n, 1, 1) / W # col shift → x + grid[..., 1] -= 2.0 * shifts_rc[:, 0].view(n, 1, 1) / H # row shift → y + + shifted = F.grid_sample(imgs, grid, mode=mode, padding_mode="zeros", align_corners=True) + result = shifted[:, 0] # (n, H, W) + return result[0] if single else result + + # --- blending path --- + # determine pad_val numeric + if isinstance(pad_val, str): + s = pad_val.strip().lower() + v = images.reshape(-1) + if s == "min": + pad_val_f = float(torch.min(v).item()) + elif s == "max": + pad_val_f = float(torch.max(v).item()) + elif s == "mean": + pad_val_f = float(torch.mean(v).item()) + elif s == "median": + pad_val_f = float(torch.median(v).item()) + else: + raise ValueError("pad_val must be a float or one of {'min','max','mean','median'}") + else: + pad_val_f = float(pad_val) + + # padding (compute from max shift if not provided) + max_shift = float(torch.max(torch.abs(shifts_rc)).item()) if shifts_rc.numel() else 0.0 + if padding is None: + padding = int(math.ceil(max_shift + float(edge_blend))) + 2 + padding = int(padding) + + alpha_r = min(1.0, 2.0 * float(edge_blend) / float(H)) if edge_blend > 0 else 0.0 + alpha_c = min(1.0, 2.0 * float(edge_blend) / float(W)) if edge_blend > 0 else 0.0 + + w = ( + tukey_torch(H, alpha=alpha_r, device=images.device, dtype=torch.float32)[:, None] + * tukey_torch(W, alpha=alpha_c, device=images.device, dtype=torch.float32)[None, :] + ) + + Hp = H + 2 * padding + Wp = W + 2 * padding + r0 = padding + c0 = padding + + # build padded stacks + stack = torch.zeros((n, Hp, Wp), dtype=torch.float32, device=images.device) + stack_w = torch.zeros_like(stack) + for ind in range(n): + stack[ind, r0 : r0 + H, c0 : c0 + W] = images[ind].to(dtype=torch.float32) * w + stack_w[ind, r0 : r0 + H, c0 : c0 + W] = w + + # shift both stack and stack_w using grid_sample on (n,1,Hp,Wp) + imgs = stack.unsqueeze(1) + imgs_w = stack_w.unsqueeze(1) + + # Build base normalized grid for Hp, Wp + grid_y, grid_x = torch.meshgrid( + torch.linspace(-1, 1, Hp, device=images.device), + torch.linspace(-1, 1, Wp, device=images.device), + indexing="ij", + ) + base_grid = torch.stack([grid_x, grid_y], dim=-1) # (Hp, Wp, 2) + grid = base_grid.unsqueeze(0).expand(n, -1, -1, -1).clone() # (n, Hp, Wp, 2) + grid[..., 0] -= 2.0 * shifts_rc[:, 1].view(n, 1, 1) / Wp # col shift → x + grid[..., 1] -= 2.0 * shifts_rc[:, 0].view(n, 1, 1) / Hp # row shift → y + + shifted = F.grid_sample(imgs, grid, mode=mode, padding_mode="zeros", align_corners=True) + shifted_w = F.grid_sample(imgs_w, grid, mode=mode, padding_mode="zeros", align_corners=True) + + shifted = shifted[:, 0] + shifted_w = shifted_w[:, 0] + + shifted_w = torch.clamp(shifted_w, 0.0, 1.0) + + edge_w = torch.clamp(1.0 - torch.sum(shifted_w, dim=0), 0.0, 1.0) + + num = torch.sum(shifted, dim=0) + edge_w * pad_val_f + den = torch.sum(shifted_w, dim=0) + edge_w + + out = torch.empty_like(num) + mask = den != 0.0 + out[mask] = num[mask] / den[mask] + out[~mask] = 0.0 return out From 2d1d0e197d6b15b2ef9714ee3786b65a299c0a03 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Thu, 2 Apr 2026 15:28:54 -0700 Subject: [PATCH 113/140] Cleaned up comments, getting ready for PR --- src/quantem/diffraction/maped.py | 41 +++++++++++++++----------------- 1 file changed, 19 insertions(+), 22 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index ad639d07..3f2d34af 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1350,6 +1350,7 @@ def merge_datasets( Dataset4dstem Merged dataset. """ + if not hasattr(self, "real_space_shifts"): raise RuntimeError("Run real_space_align() first so self.real_space_shifts exists.") if not hasattr(self, "diffraction_shifts"): @@ -1393,6 +1394,7 @@ def merge_datasets( if method not in {"bilinear", "fourier"}: raise ValueError("shift_method must be 'bilinear' or 'fourier'.") + # set up real space edge blending weights if real_space_edge_blend and float(real_space_edge_blend) > 0: alpha_r = min(1.0, 2.0 * float(real_space_edge_blend) / float(Rs)) alpha_c = min(1.0, 2.0 * float(real_space_edge_blend) / float(Cs)) @@ -1403,6 +1405,7 @@ def merge_datasets( else: w_rs = torch.ones((Rs, Cs), dtype=torch.float32, device=self.device) + # set up diffraction space edge blending weights if diffraction_edge_blend and float(diffraction_edge_blend) > 0: alpha_dr = min(1.0, 2.0 * float(diffraction_edge_blend) / float(H)) alpha_dc = min(1.0, 2.0 * float(diffraction_edge_blend) / float(W)) @@ -1413,8 +1416,7 @@ def merge_datasets( else: w_dp = torch.ones((H, W), dtype=torch.float32, device=self.device) - dp_means = [torch.mean(a, axis=(0, 1)) for a in arrays] - v = torch.stack(dp_means, axis=0).reshape(-1) + v = torch.stack(self.dp_mean, axis=0).reshape(-1) if isinstance(diffraction_pad_val, str): s = diffraction_pad_val.strip().lower() @@ -1462,15 +1464,17 @@ def merge_datasets( coverage = torch.clip(torch.sum(wdp_shifted, dim=0), 0.0, 1.0) edge_w_dp = 1.0 - coverage - # Determine batch size based on available memory + # Determine batch size (somewhat arbitrary) if batch_size is None: - batch_size = max(1, min(32, Rout // 2)) # Adaptive batch size (1-32 rows) + batch_size = max(1, min(32, Rout // 2)) c_out = torch.arange(Cout, dtype=torch.float32, device=self.device) - c_base = c_out - real_space_padding # (Cout,) + c_base = c_out - real_space_padding merged = torch.zeros((Rout, Cout, Hp, Wp), dtype=torch.float64, device=self.device) + # start batching + for batch_start in tqdm( range(0, Rout, batch_size), desc="Merging (batches)", @@ -1538,19 +1542,15 @@ def merge_datasets( align_corners=True, ) - # Reshape to (Cout, H, W) and (Cout,) - dp_b = ( - dp_sample.squeeze(0).squeeze(-1).view(H, W, Cout).permute(2, 0, 1) - ) # (Cout, H, W) - wi_b = wi_sample.squeeze(0).squeeze(-1).squeeze(0) # (Cout,) + dp_b = dp_sample.squeeze(0).squeeze(-1).view(H, W, Cout).permute(2, 0, 1) + wi_b = wi_sample.squeeze(0).squeeze(-1).squeeze(0) dp_interp_list.append(dp_b) wi_list.append(wi_b) - dp_interp = torch.stack(dp_interp_list) # (batch_size, Cout, H, W) - wi = torch.stack(wi_list) # (batch_size, Cout) + dp_interp = torch.stack(dp_interp_list) + wi = torch.stack(wi_list) - # Pad to diffraction canvas: (batch_size, Cout, Hp, Wp) dp_padded = torch.zeros( (batch_end - batch_start, Cout, Hp, Wp), dtype=torch.float32, @@ -1560,14 +1560,11 @@ def merge_datasets( dp_interp * w_dp.unsqueeze(0).unsqueeze(0) ).float() - # apply to DPs if method == "fourier": ramp = ramps[i] - fft_result = torch.fft.fft2(dp_padded) # (batch_size, Cout, Hp, Wp) - ramp_exp = ramp.unsqueeze(0).unsqueeze(0) # (1, 1, Hp, Wp) - dp_shifted = torch.fft.ifft2( - fft_result * ramp_exp - ).real # (batch_size, Cout, Hp, Wp) + fft_result = torch.fft.fft2(dp_padded) + ramp_exp = ramp.unsqueeze(0).unsqueeze(0) + dp_shifted = torch.fft.ifft2(fft_result * ramp_exp).real else: dp_shifted = torch.zeros_like(dp_padded) for batch_idx in range(batch_end - batch_start): @@ -1578,8 +1575,8 @@ def merge_datasets( mode="bilinear", ).squeeze(0) - wi_exp = wi.unsqueeze(-1).unsqueeze(-1) # (batch_size, Cout, 1, 1) - wdp_i = wdp_shifted[i].unsqueeze(0).unsqueeze(0) # (1, 1, Hp, Wp) + wi_exp = wi.unsqueeze(-1).unsqueeze(-1) + wdp_i = wdp_shifted[i].unsqueeze(0).unsqueeze(0) num_batch += wi_exp * dp_shifted den_batch += wi_exp * wdp_i @@ -1607,6 +1604,7 @@ def merge_datasets( self.im_bf_merged = torch.mean(merged, dim=(2, 3)) self.dp_mean_merged = torch.mean(merged, dim=(0, 1)) + # dtype scaling and clipping try: info = torch.iinfo(dtype_out) is_int_dtype = True @@ -1626,7 +1624,6 @@ def merge_datasets( else: merged_scaled = merged_f * (dmax / peak) - # unsigned in PyTorch is typically uint8 lo, hi = (0.0, dmax) if dtype_out == torch.uint8 else (dmin, dmax) merged_out = torch.rint(torch.clamp(merged_scaled, lo, hi)).to(dtype=dtype_out) else: From 9992c45b1e258a0fa5a7879d67ee82f8c5859f56 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Thu, 2 Apr 2026 15:32:18 -0700 Subject: [PATCH 114/140] Removed some imports that we don't need --- src/quantem/diffraction/maped.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 3f2d34af..8f411148 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1,6 +1,5 @@ from __future__ import annotations -import math import warnings from typing import Any, Sequence @@ -1900,7 +1899,7 @@ def shift_images_torch( # padding (compute from max shift if not provided) max_shift = float(torch.max(torch.abs(shifts_rc)).item()) if shifts_rc.numel() else 0.0 if padding is None: - padding = int(math.ceil(max_shift + float(edge_blend))) + 2 + padding = int(np.ceil(max_shift + float(edge_blend))) + 2 padding = int(padding) alpha_r = min(1.0, 2.0 * float(edge_blend) / float(H)) if edge_blend > 0 else 0.0 From 1f640ae5ebdb5f85b69a895b5e6594473edc6371 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Thu, 2 Apr 2026 15:45:50 -0700 Subject: [PATCH 115/140] Fixed hann_filter line in real_space_align --- src/quantem/diffraction/maped.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 8f411148..05bb0bef 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1197,7 +1197,7 @@ def real_space_align( if hanning_filter: w_h = ( torch.hann_window(H, dtype=torch.float32, device=self.device)[:, None] - * torch.hanning(W, dtype=torch.float32, device=self.device)[None, :] + * torch.hann_window(W, dtype=torch.float32, device=self.device)[None, :] ) w_h_pad = torch.zeros((Hp, Wp), dtype=torch.float32, device=self.device) w_h_pad[r0 : r0 + H, c0 : c0 + W] = w_h From 494ebc753cfeff718f948f1373f8b28775f05ae0 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Tue, 7 Apr 2026 16:56:15 -0700 Subject: [PATCH 116/140] Added descan alignment using cross correlation --- src/quantem/diffraction/maped.py | 199 ++++++++++++++++++++++++++++++- 1 file changed, 197 insertions(+), 2 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 05bb0bef..e09c012c 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -994,6 +994,30 @@ def diffraction_origin( return self + def dscan_align( + self, + iterations, + upsample_factor: int = 100, + plot_aligned: bool = True, + edge_blend: float = 2.0, + fit_shifts=True, + mode="linear", + ): + for i, dataset in enumerate(self.datasets): + _, aligned_dataset, _ = dscan_correct( + dataset, + iterations, + upsample_factor=upsample_factor, + plot_aligned=plot_aligned, + edge_blend=edge_blend, + device=self.device, + fit_shifts=fit_shifts, + mode=mode, + ) + self.datasets[i] = aligned_dataset + + return self + def diffraction_align( self, edge_blend: float = 16.0, @@ -1062,6 +1086,9 @@ def diffraction_align( G_ref = torch.fft.fft2(w * self.dp_mean[0]) xy0 = self.diffraction_origins[0] + kr = torch.fft.fftfreq(H, device=self.device)[:, None] + kc = torch.fft.fftfreq(W, device=self.device)[None, :] + for ind in range(1, n): G = torch.fft.fft2(w * self.dp_mean[ind]) xy = self.diffraction_origins[ind] @@ -1083,8 +1110,6 @@ def diffraction_align( upsample_factor=int(upsample_factor), fft_input=True, ) - kr = torch.fft.fftfreq(H, device=self.device)[:, None] - kc = torch.fft.fftfreq(W, device=self.device)[None, :] phase_ramp = torch.exp(-2j * torch.pi * (kr * shift_rc[0] + kc * shift_rc[1])) @@ -1956,3 +1981,173 @@ def shift_images_torch( out[~mask] = 0.0 return out + + +def fit_surface_lstsq(img, mode="linear"): + """ + Fits an image with a linear or quadratic function + + Parameters + ---------- + img : torch.Tensor + Image to fit, of shape (H, W) + mode : str + Fitting mode, either "linear" or "quadratic" + + Returns + ------ + fitted : torch.Tensor + Array of shape (H, W) of the fit function over the image + coeffs : torch.Tensor + fitting coefficients + """ + H, W = img.shape + x_1d = torch.arange(img.shape[1], device=img.device, dtype=torch.float32) + y_1d = torch.arange(img.shape[0], device=img.device, dtype=torch.float32) + + xx, yy = torch.meshgrid(x_1d, y_1d) + + x = xx.flatten() + y = yy.flatten() + z = img.flatten() + + if mode == "linear": + A = torch.stack([x, y, torch.ones_like(x)], dim=1) + elif mode == "quadratic": + A = torch.stack([x**2, y**2, x * y, x, y, torch.ones_like(x)], dim=1) + + coeffs, _, _, _ = torch.linalg.lstsq(A, z.unsqueeze(1)) + + fitted = (A @ coeffs).reshape(H, W) + return fitted, coeffs + + +def dscan_correct( + dataset, + iterations, + upsample_factor: int = 100, + plot_aligned: bool = True, + edge_blend: float = 2.0, + device="cpu", + fit_shifts=True, + mode="linear", +): + """ + Align diffraction patterns using cross-correlation. + + Parameters + ---------- + dataset : torch.Tensor + Input 4D dataset + iterations : int + Number of refinement iterations + upsample_factor : int + Upsampling factor for sub-pixel accuracy + plot_aligned : bool + Whether to plot results after each iteration + edge_blend : float + Edge blending parameter for Tukey window + device : torch.device + Device to use + fit_shifts : bool + Whether to fit shifts to a smooth surface + mode : str + "linear" or "quadratic" for surface fitting + """ + H_rs, W_rs, H_dp, W_dp = dataset.shape + + w = ( + tukey_torch( + H_dp, + alpha=2.0 * float(edge_blend) / float(H_dp), + device=device, + dtype=torch.float32, + )[:, None] + * tukey_torch( + W_dp, + alpha=2.0 * float(edge_blend) / float(W_dp), + device=device, + dtype=torch.float32, + )[None, :] + ) + + diffraction_shifts = torch.zeros((H_rs, W_rs, 2), device=device, dtype=torch.float32) + shifted_dps = dataset.clone() + + kr = torch.fft.fftfreq(H_dp, device=device)[:, None] + kc = torch.fft.fftfreq(W_dp, device=device)[None, :] + + for iteration in range(iterations): + G_ref = torch.fft.fft2(shifted_dps.mean(dim=(0, 1)) * w) + + for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): + for w_rs in range(W_rs): + ind = w_rs + h_rs * H_rs + dp = shifted_dps[h_rs, w_rs] # <-- Read from current shifted_dps, not original + G = torch.fft.fft2(w * dp) + shift = cross_correlation_shift_torch( + G_ref, G, upsample_factor=upsample_factor, fft_input=True + ) + diffraction_shifts[h_rs, w_rs] = shift + + phase_ramp = torch.exp(-1j * torch.pi * (kr * shift[0] + kc * shift[1])) + G_shift = G * phase_ramp + + shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real + G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) + + G_ref_final = G_ref.clone() + + if fit_shifts: + diffraction_shifts_1, _ = fit_surface_lstsq(diffraction_shifts[:, :, 0], mode=mode) + diffraction_shifts_2, _ = fit_surface_lstsq(diffraction_shifts[:, :, 1], mode=mode) + diffraction_shifts_old = diffraction_shifts.clone() + diffraction_shifts = torch.stack((diffraction_shifts_1, diffraction_shifts_2), dim=2) + + # Recompute fitted shifts + for h_rs in tqdm(range(H_rs), desc="Applying fitted shifts"): + for w_rs in range(W_rs): + dp = shifted_dps[h_rs, w_rs] # <-- Also read from shifted_dps here + G = torch.fft.fft2(w * dp) + shift = diffraction_shifts[h_rs, w_rs] + + phase_ramp = torch.exp(-1j * torch.pi * (kr * shift[0] + kc * shift[1])) + G_shift = G * phase_ramp + + shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real + + if plot_aligned: + if fit_shifts: + show_2d( + [ + [ + diffraction_shifts_old[:, :, 0], + diffraction_shifts[:, :, 0], + diffraction_shifts[:, :, 0] - diffraction_shifts_old[:, :, 0], + ], + [ + diffraction_shifts_old[:, :, 1], + diffraction_shifts[:, :, 1], + diffraction_shifts[:, :, 1] - diffraction_shifts_old[:, :, 1], + ], + ], + title=[ + ["Shifts x", "Fit x", "Residual x"], + ["Shifts y", "Fit y", "Residual y"], + ], + cmap="RdBu_r", + vmax=3, + vmin=-3, + ) + + dp_mean_before = dataset.mean(dim=(0, 1)) + dp_mean = shifted_dps.mean(dim=(0, 1)) + dp_max = torch.max( + torch.max(shifted_dps, dim=0, keepdim=False).values, dim=0, keepdim=False + ).values + show_2d( + [dp_mean_before, dp_mean, dp_max], + vmax=0.75, + ) + + return diffraction_shifts, shifted_dps, G_ref_final From 9a0254e52031ff6848dece878aa0f1a4d17e79d9 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Fri, 1 May 2026 10:19:45 -0700 Subject: [PATCH 117/140] Changed docstrings to all be in numpy format --- src/quantem/diffraction/maped.py | 310 +++++++++++++++++++------------ 1 file changed, 189 insertions(+), 121 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index e09c012c..8def04dc 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -81,14 +81,26 @@ def preprocess( """ Compute dataset summary images. - Stores - ------ - self.scales : np.ndarray + Parameters + ---------- + plot_summary : bool, optional + If True, display summary plots (default True). + scale : float or sequence of float or None, optional + Per-dataset scaling factor(s) (default None). + + Attributes + ---------- + scales : np.ndarray Per-dataset scaling factors (n,). - self.dp_mean : list[np.ndarray] + dp_mean : list[np.ndarray] Mean diffraction patterns (H, W), one per dataset. - self.im_bf : list[np.ndarray] + im_bf : list[np.ndarray] Mean bright-field images (R, C), one per dataset. + + Returns + ------- + MAPED + self (updated instance) """ n = len(self.datasets) if scale is None: @@ -152,23 +164,28 @@ def diffraction_origin( Parameters ---------- - origins + origins : tuple or sequence, optional Optional manual origins. Can be: - a single (row, col) tuple, applied to all datasets - a list of (row, col) tuples of length n (one per dataset) - sigma + sigma : float, optional Optional low-pass smoothing sigma (pixels) applied to each mean DP prior to peak finding. - plot_origins + plot_origins : bool, optional If True, plot mean diffraction patterns with overlaid origin markers. - plot_indices + plot_indices : sequence of int, optional Optional indices to plot. If None, plots all datasets. **plot_kwargs Passed to show_2d. - Stores - ------ - self.diffraction_origins : np.ndarray + Attributes + ---------- + diffraction_origins : np.ndarray Array of shape (n, 2) with integer (row, col) origins. + + Returns + ------- + MAPED + self (updated instance) """ n = len(self.datasets) if not hasattr(self, "dp_mean"): @@ -236,25 +253,30 @@ def diffraction_align( Parameters ---------- - edge_blend + edge_blend : float Tukey window edge taper (pixels). - padding + padding : int or None Passed to shift_images for plotting. - pad_val + pad_val : str or float Passed to shift_images for plotting. - upsample_factor + upsample_factor : int Subpixel upsampling factor for correlation peak estimation. - weight_scale + weight_scale : float Radial weight falloff scale (fraction of mean DP size). - plot_aligned + plot_aligned : bool If True, plot aligned mean diffraction patterns. **plot_kwargs Passed to show_2d when plotting. - Stores - ------ - self.diffraction_shifts : np.ndarray + Attributes + ---------- + diffraction_shifts : np.ndarray Array of shape (n, 2) with (row, col) shifts to align diffraction patterns. + + Returns + ------- + MAPED + self (updated instance) """ if not hasattr(self, "dp_mean"): raise RuntimeError("Run preprocess() first so self.dp_mean exists.") @@ -339,37 +361,42 @@ def real_space_align( # torch.grid_sample Parameters ---------- - num_images + num_images : int, optional If provided, align only the first num_images images. - num_iter + num_iter : int Number of refinement iterations. - edge_blend + edge_blend : float Used to set default correlation padding when max_shift is None. - padding + padding : int or None Passed to shift_images for plotting. - pad_val + pad_val : str or float Passed to shift_images for plotting. - upsample_factor + upsample_factor : int Subpixel upsampling factor for correlation peak estimation. - max_shift + max_shift : float, optional Optional maximum shift constraint passed to weighted_cross_correlation_shift. - shift_method + shift_method : str Passed to shift_images for plotting ('bilinear' or 'fourier'). - edge_filter + edge_filter : bool If True, correlate on gradient magnitude instead of raw intensity. - edge_sigma + edge_sigma : float Gaussian sigma applied to gradients when edge_filter is True. - hanning_filter + hanning_filter : bool If True, apply a Hanning window prior to FFT. - plot_aligned + plot_aligned : bool If True, plot aligned mean BF images. **plot_kwargs Passed to show_2d when plotting. - Stores - ------ - self.real_space_shifts : np.ndarray + Attributes + ---------- + real_space_shifts : np.ndarray Array of shape (n_total, 2) with (row, col) shifts for aligned datasets. + + Returns + ------- + MAPED + self (updated instance) """ if not hasattr(self, "im_bf"): raise RuntimeError("Run preprocess() first so self.im_bf exists.") @@ -505,12 +532,14 @@ def merge_datasets( """ Merge aligned datasets into a single Dataset4dstem. - Requires - -------- + Notes + ----- + Requires the following attributes to be present on ``self``: + self.real_space_shifts - From real_space_align(). + From ``real_space_align()``. self.diffraction_shifts - From diffraction_align(). + From ``diffraction_align()``. Parameters ---------- @@ -861,14 +890,26 @@ def preprocess( """ Compute dataset summary images. - Stores - ------ - self.scales : torch.tensor + Parameters + ---------- + plot_summary : bool, optional + If True, display summary plots (default True). + scale : float or sequence of float or None, optional + Per-dataset scaling factor(s) (default None). + + Attributes + ---------- + scales : torch.tensor Per-dataset scaling factors (n,). - self.dp_mean : list[torch.tensor] + dp_mean : list[torch.tensor] Mean diffraction patterns (H, W), one per dataset. - self.im_bf : list[torch.tensor] + im_bf : list[torch.tensor] Mean bright-field images (R, C), one per dataset. + + Returns + ------- + MAPED + self (updated instance) """ n = len(self.datasets) @@ -890,7 +931,6 @@ def preprocess( for d in self.datasets: dp_arr = torch.mean(d, dim=(0, 1)) - im_bf_arr = torch.mean(d, dim=(2, 3)) self.dp_mean.append(dp_arr) @@ -907,10 +947,10 @@ def preprocess( def diffraction_origin( self, - origins=None, - sigma=None, + origins: tuple | list | None = None, + sigma: float | None = None, plot_origins: bool = True, - plot_indices=None, + plot_indices: list | None = None, **plot_kwargs: Any, ) -> MAPED: """ @@ -918,23 +958,28 @@ def diffraction_origin( Parameters ---------- - origins + origins : tuple or list, optional Optional manual origins. Can be: - a single (row, col) tuple, applied to all datasets - a list of (row, col) tuples of length n (one per dataset) - sigma + sigma : float, optional Optional low-pass smoothing sigma (pixels) applied to each mean DP prior to peak finding. - plot_origins + plot_origins : bool, optional If True, plot mean diffraction patterns with overlaid origin markers. - plot_indices + plot_indices : list, optional Optional indices to plot. If None, plots all datasets. **plot_kwargs Passed to show_2d. - Stores - ------ - self.diffraction_origins : np.ndarray + Attributes + ---------- + diffraction_origins : np.ndarray Array of shape (n, 2) with integer (row, col) origins. + + Returns + ------- + MAPED + self (updated instance) """ n = len(self.datasets) if not hasattr(self, "dp_mean"): @@ -996,12 +1041,12 @@ def diffraction_origin( def dscan_align( self, - iterations, + iterations: int, upsample_factor: int = 100, plot_aligned: bool = True, edge_blend: float = 2.0, - fit_shifts=True, - mode="linear", + fit_shifts: bool = True, + mode: str = "linear", ): for i, dataset in enumerate(self.datasets): _, aligned_dataset, _ = dscan_correct( @@ -1033,25 +1078,30 @@ def diffraction_align( Parameters ---------- - edge_blend + edge_blend : float Tukey window edge taper (pixels). - padding + padding : int or tuple, optional Passed to shift_images for plotting. - pad_val + pad_val : str or float Passed to shift_images for plotting. - upsample_factor + upsample_factor : int Subpixel upsampling factor for correlation peak estimation. - weight_scale + weight_scale : float Radial weight falloff scale (fraction of mean DP size). - plot_aligned + plot_aligned : bool If True, plot aligned mean diffraction patterns. **plot_kwargs Passed to show_2d when plotting. - Stores - ------ - self.diffraction_shifts : np.ndarray + Attributes + ---------- + diffraction_shifts : np.ndarray Array of shape (n, 2) with (row, col) shifts to align diffraction patterns. + + Returns + ------- + MAPED + self (updated instance) """ if not hasattr(self, "dp_mean"): raise RuntimeError("Run preprocess() first so self.dp_mean exists.") @@ -1154,37 +1204,42 @@ def real_space_align( Parameters ---------- - num_images + num_images : int, optional If provided, align only the first num_images images. - num_iter + num_iter : int Number of refinement iterations. - edge_blend + edge_blend : float Used to set default correlation padding when max_shift is None. - padding + padding : int or tuple, optional Passed to shift_images for plotting. - pad_val + pad_val : float Passed to shift_images for plotting. - upsample_factor + upsample_factor : int Subpixel upsampling factor for correlation peak estimation. - max_shift + max_shift : float Optional maximum shift constraint passed to weighted_cross_correlation_shift. - shift_method + shift_method : 'bilinear' or 'fourier' Passed to shift_images for plotting ('bilinear' or 'fourier'). - edge_filter + edge_filter : bool If True, correlate on gradient magnitude instead of raw intensity. - edge_sigma + edge_sigma : float Gaussian sigma applied to gradients when edge_filter is True. - hanning_filter + hanning_filter : bool If True, apply a Hanning window prior to FFT. - plot_aligned + plot_aligned : bool If True, plot aligned mean BF images. **plot_kwargs Passed to show_2d when plotting. - Stores - ------ - self.real_space_shifts : np.ndarray + Attributes + ---------- + real_space_shifts : np.ndarray Array of shape (n_total, 2) with (row, col) shifts for aligned datasets. + + Returns + ------- + MAPED + self (updated instance) """ if not hasattr(self, "im_bf"): raise RuntimeError("Run preprocess() first so self.im_bf exists.") @@ -1322,11 +1377,11 @@ def real_space_align( def merge_datasets( self, - real_space_padding=0, - real_space_edge_blend=1.0, - diffraction_padding=0, - diffraction_edge_blend=0.0, - diffraction_pad_val="min", + real_space_padding: int = 0, + real_space_edge_blend: float = 1.0, + diffraction_padding: int = 0, + diffraction_edge_blend: float = 0.0, + diffraction_pad_val: str | float = "min", shift_method: str = "bilinear", dtype=None, scale_output: bool = False, @@ -1337,34 +1392,36 @@ def merge_datasets( """ Merge aligned datasets into a single Dataset4dstem. - Requires - -------- + Notes + ----- + Requires the following attributes to be present on ``self``: + self.real_space_shifts - From real_space_align(). + From ``real_space_align()``. self.diffraction_shifts - From diffraction_align(). + From ``diffraction_align()``. Parameters ---------- - real_space_padding + real_space_padding : int Output scan padding in pixels (adds border to scan grid). - real_space_edge_blend + real_space_edge_blend : float Tukey taper width for scan-space interpolation weights. - diffraction_padding + diffraction_padding : int Output diffraction padding in pixels (adds border around DPs). - diffraction_edge_blend + diffraction_edge_blend : float Tukey taper width for diffraction-space weights. - diffraction_pad_val + diffraction_pad_val : str | float Pad value for diffraction padding ('min','max','mean','median' or float). - shift_method + shift_method : str Diffraction shift method: 'bilinear' or 'fourier'. - dtype + dtype : str or torch.dtype, optional Output dtype. If None, uses parent dtype. - scale_output + scale_output : bool If True and dtype is integer, scale to full dynamic range using global max. - plot_result + plot_result : bool If True, plot merged BF and merged mean DP. - batch_size + batch_size : int, optional Number of rows to process per batch. If None, uses adaptive sizing (1-32 rows). **plot_kwargs Passed to show_2d. @@ -1678,10 +1735,10 @@ def merge_datasets( def shift_images( - images, - shifts_rc, + images: list[np.ndarray], + shifts_rc: np.ndarray, edge_blend: float = 8.0, - padding=None, + padding: int | None = None, pad_val: str | float = 0.0, shift_method: str = "bilinear", ): @@ -1690,17 +1747,17 @@ def shift_images( Parameters ---------- - images + images : list of np.ndarray Sequence of (H, W) arrays. - shifts_rc + shifts_rc : np.ndarray Array-like of shape (n, 2) with (row, col) shifts for each image. - edge_blend + edge_blend : float, optional Tukey taper width in pixels for image blending. - padding + padding : int Output padding. If None, set from max shift and edge_blend. - pad_val + pad_val : str | float optional Fill value outside support ('min','max','mean','median' or float). - shift_method + shift_method : str 'bilinear' or 'fourier'. Returns @@ -1814,18 +1871,18 @@ def tukey_torch(N, alpha=0.5, device=None, dtype=torch.float32): Parameters ---------- - N - int, Length of the window. - alpha - float, Shape parameter for the Tukey window. - device - torch.device, Device on which to create the window. - dtype + N : int + Length of the window. + alpha : float + Shape parameter for the Tukey window. + device : torch.device | str + Device on which to create the window. + dtype : torch.dtype torch.dtype, Data type of the window. Returns ------- - torch.Tensor + window : torch.Tensor 1D Tukey window of length N. """ n = torch.arange(N, device=device, dtype=dtype) @@ -1874,8 +1931,10 @@ def shift_images_torch( Returns ------- - torch.Tensor — shifted (and blended) images; if input was a single image, returns (Hp, Wp), - otherwise returns (n, Hp, Wp) for blended result or (n, H, W) for non-blended. + torch.Tensor + Shifted (and blended) images. If the input was a single image, returns an array + of shape (Hp, Wp). Otherwise returns (n, Hp, Wp) for blended result or (n, H, W) + for the non-blended case. """ single = images.dim() == 2 if single: @@ -2053,6 +2112,15 @@ def dscan_correct( Whether to fit shifts to a smooth surface mode : str "linear" or "quadratic" for surface fitting + + Returns + ------- + tuple + A tuple ``(diffraction_shifts, shifted_dps, G_ref_final)`` where + ``diffraction_shifts`` is a ``torch.Tensor`` of shape (H_rs, W_rs, 2) with + per-scan-position shifts, ``shifted_dps`` is the aligned dataset (same shape + as ``dataset``), and ``G_ref_final`` is the final complex Fourier-domain + reference (torch.Tensor). """ H_rs, W_rs, H_dp, W_dp = dataset.shape From b185ba274ab33fb5176e52d836780da606f789cb Mon Sep 17 00:00:00 2001 From: henrygbell Date: Mon, 11 May 2026 11:54:00 -0700 Subject: [PATCH 118/140] Changed the plotting of MAPED.real_space_align to be consistent with numpy version. --- src/quantem/diffraction/maped.py | 35 +++++++++++++++++--------------- 1 file changed, 19 insertions(+), 16 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 8def04dc..32c340bc 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1369,9 +1369,9 @@ def real_space_align( padding=padding, pad_val=pad_val, mode=shift_method, - blend=False, + blend=True, ) - show_2d(im_aligned.sum(0), **plot_kwargs) + show_2d(im_aligned, **plot_kwargs) return self @@ -2005,7 +2005,6 @@ def shift_images_torch( for ind in range(n): stack[ind, r0 : r0 + H, c0 : c0 + W] = images[ind].to(dtype=torch.float32) * w stack_w[ind, r0 : r0 + H, c0 : c0 + W] = w - # shift both stack and stack_w using grid_sample on (n,1,Hp,Wp) imgs = stack.unsqueeze(1) imgs_w = stack_w.unsqueeze(1) @@ -2088,6 +2087,7 @@ def dscan_correct( plot_aligned: bool = True, edge_blend: float = 2.0, device="cpu", + method="cross_correlation", fit_shifts=True, mode="linear", ): @@ -2147,22 +2147,25 @@ def dscan_correct( for iteration in range(iterations): G_ref = torch.fft.fft2(shifted_dps.mean(dim=(0, 1)) * w) + if method == "cross_correlation": + for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): + for w_rs in range(W_rs): + ind = w_rs + h_rs * H_rs + dp = shifted_dps[h_rs, w_rs] # <-- Read from current shifted_dps, not original + G = torch.fft.fft2(w * dp) + shift = cross_correlation_shift_torch( + G_ref, G, upsample_factor=upsample_factor, fft_input=True + ) + diffraction_shifts[h_rs, w_rs] = shift - for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): - for w_rs in range(W_rs): - ind = w_rs + h_rs * H_rs - dp = shifted_dps[h_rs, w_rs] # <-- Read from current shifted_dps, not original - G = torch.fft.fft2(w * dp) - shift = cross_correlation_shift_torch( - G_ref, G, upsample_factor=upsample_factor, fft_input=True - ) - diffraction_shifts[h_rs, w_rs] = shift + phase_ramp = torch.exp(-1j * torch.pi * (kr * shift[0] + kc * shift[1])) + G_shift = G * phase_ramp - phase_ramp = torch.exp(-1j * torch.pi * (kr * shift[0] + kc * shift[1])) - G_shift = G * phase_ramp + shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real + G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) - shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real - G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) + if method == "autocorrelation": + pass G_ref_final = G_ref.clone() From 95be310bc439fc73175d5cb5061f316ae5c34bf5 Mon Sep 17 00:00:00 2001 From: cophus Date: Wed, 3 Dec 2025 09:11:15 -0800 Subject: [PATCH 119/140] initial construction of polar4dstem class --- .../core/datastructures/polar4dstem.py | 307 ++++++++++++------ 1 file changed, 200 insertions(+), 107 deletions(-) diff --git a/src/quantem/core/datastructures/polar4dstem.py b/src/quantem/core/datastructures/polar4dstem.py index 6619af5c..848469ec 100644 --- a/src/quantem/core/datastructures/polar4dstem.py +++ b/src/quantem/core/datastructures/polar4dstem.py @@ -1,13 +1,12 @@ import numpy as np from numpy.typing import NDArray from typing import Any, TYPE_CHECKING -from scipy.ndimage import map_coordinates - -if TYPE_CHECKING: - from .dataset4dstem import Dataset4dstem from quantem.core.datastructures.dataset4d import Dataset4d +# from quantem.core.datastructures.dataset4dstem import Dataset4dstem +if TYPE_CHECKING: + from .dataset4dstem import Dataset4dstem class Polar4dstem(Dataset4d): """4D-STEM dataset in polar coordinates (scan_y, scan_x, phi, r).""" @@ -38,6 +37,7 @@ def __init__( for k in mdata_keys_polar: if k not in metadata: metadata[k] = None + super().__init__( array=array, name=name, @@ -60,13 +60,11 @@ def from_array( signal_units: str = "arb. units", metadata: dict | None = None, ) -> "Polar4dstem": - array = np.asarray(array) - if array.ndim != 4: - raise ValueError("Polar4dstem.from_array expects a 4D array.") + array = ensure_valid_array(array, ndim=4) if origin is None: - origin = np.zeros(4, dtype=float) + origin = np.zeros(4) if sampling is None: - sampling = np.ones(4, dtype=float) + sampling = np.ones(4) if units is None: units = ["pixels", "pixels", "deg", "pixels"] if metadata is None: @@ -91,68 +89,10 @@ def n_r(self) -> int: return int(self.array.shape[3]) -def _precompute_polar_coords( - ny: int, - nx: int, - origin_row: float, - origin_col: float, - ellipse_params: tuple[float, float, float] | None, - num_annular_bins: int, - radial_min: float, - radial_max: float | None, - radial_step: float, - two_fold_rotation_symmetry: bool, -) -> tuple[NDArray, NDArray, NDArray, float]: - origin_row = float(origin_row) - origin_col = float(origin_col) - if radial_step <= 0: - raise ValueError("radial_step must be > 0.") - if num_annular_bins < 1: - raise ValueError("num_annular_bins must be >= 1.") - if radial_max is None: - r_row_pos = origin_row - r_row_neg = (ny - 1) - origin_row - r_col_pos = origin_col - r_col_neg = (nx - 1) - origin_col - radial_max_eff = float(min(r_row_pos, r_row_neg, r_col_pos, r_col_neg)) - else: - radial_max_eff = float(radial_max) - if radial_max_eff <= radial_min: - radial_max_eff = radial_min + radial_step - radial_bins = np.arange(radial_min, radial_max_eff, radial_step, dtype=np.float64) - if radial_bins.size == 0: - radial_bins = np.array([radial_min], dtype=np.float64) - if two_fold_rotation_symmetry: - phi_range = np.pi - else: - phi_range = 2.0 * np.pi - phi_bins = np.linspace(0.0, phi_range, num_annular_bins, endpoint=False, dtype=np.float64) - phi_grid, r_grid = np.meshgrid(phi_bins, radial_bins, indexing="ij") - if ellipse_params is None: - x = r_grid * np.cos(phi_grid) - y = r_grid * np.sin(phi_grid) - else: - if len(ellipse_params) != 3: - raise ValueError("ellipse_params must be (a, b, theta_deg).") - a, b, theta_deg = ellipse_params - theta = np.deg2rad(theta_deg) - alpha = phi_grid - theta - u = (a / b) * r_grid * np.cos(alpha) - v_prime = r_grid * np.sin(alpha) - cos_t = np.cos(theta) - sin_t = np.sin(theta) - x = u * cos_t - v_prime * sin_t - y = u * sin_t + v_prime * cos_t - coords_y = y + origin_row - coords_x = x + origin_col - coords = np.stack((coords_y, coords_x), axis=0) - return coords, phi_bins, radial_bins, radial_max_eff - - def dataset4dstem_polar_transform( self: "Dataset4dstem", - origin_row: float | int | NDArray, - origin_col: float | int | NDArray, + origin_row: float | NDArray, + origin_col: float | NDArray, ellipse_params: tuple[float, float, float] | None = None, num_annular_bins: int = 180, radial_min: float = 0.0, @@ -162,16 +102,17 @@ def dataset4dstem_polar_transform( name: str | None = None, signal_units: str | None = None, ) -> Polar4dstem: + """Return a Polar4dstem with shape (scan_y, scan_x, phi, r).""" if self.array.ndim != 4: raise ValueError("polar_transform requires a 4D-STEM dataset (ndim=4).") + scan_y, scan_x, ny, nx = self.array.shape - origin_row_f = float(origin_row) - origin_col_f = float(origin_col) - coords, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( + + mapping = _precompute_polar_mapping( ny=ny, nx=nx, - origin_row=origin_row_f, - origin_col=origin_col_f, + origin_row=float(origin_row), + origin_col=float(origin_col), ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, @@ -179,52 +120,66 @@ def dataset4dstem_polar_transform( radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, ) - n_phi = phi_bins.size - n_r = radial_bins.size + result_dtype = np.result_type(self.array.dtype, np.float32) - out = np.empty((scan_y, scan_x, n_phi, n_r), dtype=result_dtype) + out = np.empty( + (scan_y, scan_x, mapping["n_phi"], mapping["n_r"]), + dtype=result_dtype, + ) + for iy in range(scan_y): for ix in range(scan_x): - dp = self.array[iy, ix] - out[iy, ix] = map_coordinates( - dp, - coords, - order=1, - mode="constant", - cval=0.0, + out[iy, ix] = _apply_polar_mapping_single( + self.array[iy, ix], + mapping, + dtype=result_dtype, ) - if two_fold_rotation_symmetry: - phi_range = np.pi - else: - phi_range = 2.0 * np.pi - phi_step_deg = (phi_range / float(n_phi)) * (180.0 / np.pi) - sampling = np.zeros(4, dtype=float) - origin = np.zeros(4, dtype=float) - sampling[0:2] = np.asarray(self.sampling)[0:2] - sampling[2] = phi_step_deg - sampling[3] = float(np.asarray(self.sampling)[-1]) * radial_step - origin[0:2] = np.asarray(self.origin)[0:2] - origin[2] = 0.0 - origin[3] = radial_min * float(np.asarray(self.sampling)[-1]) + + phi_step_deg = mapping["phi_step"] * 180.0 / np.pi + phi_units = "deg" + radial_units = self.units[-1] + + sampling = np.array( + [ + self.sampling[0], + self.sampling[1], + phi_step_deg, + self.sampling[-1] * mapping["radial_step"], + ], + dtype=float, + ) + origin = np.array( + [ + self.origin[0], + self.origin[1], + 0.0, + self.sampling[-1] * mapping["radial_min"], + ], + dtype=float, + ) units = [ self.units[0], self.units[1], - "deg", - self.units[-1], + phi_units, + radial_units, ] + metadata = dict(self.metadata) metadata.update( { - "polar_radial_min": float(radial_min), - "polar_radial_max": float(radial_max_eff), - "polar_radial_step": float(radial_step), - "polar_num_annular_bins": int(n_phi), - "polar_two_fold_rotation_symmetry": bool(two_fold_rotation_symmetry), - "polar_origin_row": origin_row_f, - "polar_origin_col": origin_col_f, - "polar_ellipse_params": tuple(ellipse_params) if ellipse_params is not None else None, + "polar_radial_min": mapping["radial_min"], + "polar_radial_max": mapping["radial_max"], + "polar_radial_step": mapping["radial_step"], + "polar_num_annular_bins": mapping["n_phi"], + "polar_two_fold_rotation_symmetry": two_fold_rotation_symmetry, + "polar_origin_row": float(origin_row), + "polar_origin_col": float(origin_col), + "polar_ellipse_params": tuple(ellipse_params) + if ellipse_params is not None + else None, } ) + return Polar4dstem( array=out, name=name if name is not None else f"{self.name}_polar", @@ -235,3 +190,141 @@ def dataset4dstem_polar_transform( metadata=metadata, _token=Polar4dstem._token, ) + + +def _precompute_polar_mapping( + ny: int, + nx: int, + origin_row: float, + origin_col: float, + ellipse_params: tuple[float, float, float] | None, + num_annular_bins: int, + radial_min: float, + radial_max: float | None, + radial_step: float, + two_fold_rotation_symmetry: bool, +) -> dict[str, Any]: + origin_row = float(origin_row) + origin_col = float(origin_col) + annular_range = np.pi if two_fold_rotation_symmetry else 2.0 * np.pi + + rows = np.arange(ny, dtype=np.float64) + cols = np.arange(nx, dtype=np.float64) + cc, rr = np.meshgrid(cols, rows, indexing="xy") + x = cc - origin_col + y = rr - origin_row + + if ellipse_params is None: + rr_pix = np.sqrt(x * x + y * y) + tt = np.mod(np.arctan2(y, x), annular_range) + else: + if len(ellipse_params) != 3: + raise ValueError("ellipse_params must be a length-3 tuple (a, b, theta_deg).") + a, b, theta_deg = ellipse_params + theta = np.deg2rad(theta_deg) + cos_t = np.cos(theta) + sin_t = np.sin(theta) + xc = x * cos_t + y * sin_t + yc = (y * cos_t - x * sin_t) * (a / b) + rr_pix = (b / a) * np.hypot(xc, yc) + tt = np.mod(np.arctan2(yc, xc) + theta, annular_range) + + if radial_step <= 0: + raise ValueError("radial_step must be > 0.") + radial_min = float(radial_min) + + if radial_max is None: + radial_max_eff = float(rr_pix.max()) + else: + radial_max_eff = float(radial_max) + if radial_max_eff <= radial_min + radial_step: + radial_max_eff = radial_min + radial_step + + radial_bins = np.arange(radial_min, radial_max_eff, radial_step, dtype=np.float64) + n_r = radial_bins.size + if n_r < 1: + raise ValueError("No radial bins defined. Check radial_min, radial_max, and radial_step.") + + n_phi = int(num_annular_bins) + if n_phi < 1: + raise ValueError("num_annular_bins must be >= 1.") + phi_step = annular_range / n_phi + + r_bin = (rr_pix - radial_min) / radial_step + t_bin = tt / phi_step + + r0 = np.floor(r_bin).astype(np.int64) + t0 = np.floor(t_bin).astype(np.int64) + dr = (r_bin - r0).astype(np.float64) + dt = (t_bin - t0).astype(np.float64) + + valid = (r0 >= 0) & (r0 < n_r - 1) + t0 = np.clip(t0, 0, n_phi - 1) + + flat_valid = valid.ravel() + r0v = r0.ravel()[flat_valid] + t0v = t0.ravel()[flat_valid] + drv = dr.ravel()[flat_valid] + dtv = dt.ravel()[flat_valid] + + n_bins = n_phi * n_r + idx00 = r0v + n_r * t0v + idx01 = r0v + n_r * ((t0v + 1) % n_phi) + idx10 = (r0v + 1) + n_r * t0v + idx11 = (r0v + 1) + n_r * ((t0v + 1) % n_phi) + + w00 = (1.0 - drv) * (1.0 - dtv) + w01 = (1.0 - drv) * dtv + w10 = drv * (1.0 - dtv) + w11 = drv * dtv + + weights_sum = np.bincount(idx00, weights=w00, minlength=n_bins) + weights_sum += np.bincount(idx01, weights=w01, minlength=n_bins) + weights_sum += np.bincount(idx10, weights=w10, minlength=n_bins) + weights_sum += np.bincount(idx11, weights=w11, minlength=n_bins) + weights_sum = weights_sum.reshape(n_phi, n_r) + + weights_inv = np.zeros_like(weights_sum, dtype=np.float64) + mask_bins = weights_sum > 0 + weights_inv[mask_bins] = 1.0 / weights_sum[mask_bins] + + return { + "flat_valid": flat_valid, + "idx00": idx00, + "idx01": idx01, + "idx10": idx10, + "idx11": idx11, + "w00": w00, + "w01": w01, + "w10": w10, + "w11": w11, + "weights_inv": weights_inv, + "n_phi": n_phi, + "n_r": n_r, + "radial_bins": radial_bins, + "phi_step": phi_step, + "annular_range": annular_range, + "radial_min": radial_min, + "radial_max": radial_min + radial_step * n_r, + "radial_step": radial_step, + } + + +def _apply_polar_mapping_single( + image: NDArray, + mapping: dict[str, Any], + dtype: Any, +) -> NDArray: + data = np.asarray(image, dtype=np.float64) + flat = data.ravel()[mapping["flat_valid"]] + n_bins = mapping["n_phi"] * mapping["n_r"] + + acc = np.bincount(mapping["idx00"], weights=flat * mapping["w00"], minlength=n_bins) + acc += np.bincount(mapping["idx01"], weights=flat * mapping["w01"], minlength=n_bins) + acc += np.bincount(mapping["idx10"], weights=flat * mapping["w10"], minlength=n_bins) + acc += np.bincount(mapping["idx11"], weights=flat * mapping["w11"], minlength=n_bins) + + acc = acc.reshape(mapping["n_phi"], mapping["n_r"]) + acc *= mapping["weights_inv"] + return acc.astype(dtype, copy=False) + From b16746f26138064667ecd44cbed0aa2c8d99da9e Mon Sep 17 00:00:00 2001 From: cophus Date: Thu, 4 Dec 2025 10:53:10 -0800 Subject: [PATCH 120/140] Changing sampling direction for polar4dstem --- .../core/datastructures/polar4dstem.py | 307 ++++++------------ 1 file changed, 107 insertions(+), 200 deletions(-) diff --git a/src/quantem/core/datastructures/polar4dstem.py b/src/quantem/core/datastructures/polar4dstem.py index 848469ec..6619af5c 100644 --- a/src/quantem/core/datastructures/polar4dstem.py +++ b/src/quantem/core/datastructures/polar4dstem.py @@ -1,13 +1,14 @@ import numpy as np from numpy.typing import NDArray from typing import Any, TYPE_CHECKING - -from quantem.core.datastructures.dataset4d import Dataset4d -# from quantem.core.datastructures.dataset4dstem import Dataset4dstem +from scipy.ndimage import map_coordinates if TYPE_CHECKING: from .dataset4dstem import Dataset4dstem +from quantem.core.datastructures.dataset4d import Dataset4d + + class Polar4dstem(Dataset4d): """4D-STEM dataset in polar coordinates (scan_y, scan_x, phi, r).""" @@ -37,7 +38,6 @@ def __init__( for k in mdata_keys_polar: if k not in metadata: metadata[k] = None - super().__init__( array=array, name=name, @@ -60,11 +60,13 @@ def from_array( signal_units: str = "arb. units", metadata: dict | None = None, ) -> "Polar4dstem": - array = ensure_valid_array(array, ndim=4) + array = np.asarray(array) + if array.ndim != 4: + raise ValueError("Polar4dstem.from_array expects a 4D array.") if origin is None: - origin = np.zeros(4) + origin = np.zeros(4, dtype=float) if sampling is None: - sampling = np.ones(4) + sampling = np.ones(4, dtype=float) if units is None: units = ["pixels", "pixels", "deg", "pixels"] if metadata is None: @@ -89,10 +91,68 @@ def n_r(self) -> int: return int(self.array.shape[3]) +def _precompute_polar_coords( + ny: int, + nx: int, + origin_row: float, + origin_col: float, + ellipse_params: tuple[float, float, float] | None, + num_annular_bins: int, + radial_min: float, + radial_max: float | None, + radial_step: float, + two_fold_rotation_symmetry: bool, +) -> tuple[NDArray, NDArray, NDArray, float]: + origin_row = float(origin_row) + origin_col = float(origin_col) + if radial_step <= 0: + raise ValueError("radial_step must be > 0.") + if num_annular_bins < 1: + raise ValueError("num_annular_bins must be >= 1.") + if radial_max is None: + r_row_pos = origin_row + r_row_neg = (ny - 1) - origin_row + r_col_pos = origin_col + r_col_neg = (nx - 1) - origin_col + radial_max_eff = float(min(r_row_pos, r_row_neg, r_col_pos, r_col_neg)) + else: + radial_max_eff = float(radial_max) + if radial_max_eff <= radial_min: + radial_max_eff = radial_min + radial_step + radial_bins = np.arange(radial_min, radial_max_eff, radial_step, dtype=np.float64) + if radial_bins.size == 0: + radial_bins = np.array([radial_min], dtype=np.float64) + if two_fold_rotation_symmetry: + phi_range = np.pi + else: + phi_range = 2.0 * np.pi + phi_bins = np.linspace(0.0, phi_range, num_annular_bins, endpoint=False, dtype=np.float64) + phi_grid, r_grid = np.meshgrid(phi_bins, radial_bins, indexing="ij") + if ellipse_params is None: + x = r_grid * np.cos(phi_grid) + y = r_grid * np.sin(phi_grid) + else: + if len(ellipse_params) != 3: + raise ValueError("ellipse_params must be (a, b, theta_deg).") + a, b, theta_deg = ellipse_params + theta = np.deg2rad(theta_deg) + alpha = phi_grid - theta + u = (a / b) * r_grid * np.cos(alpha) + v_prime = r_grid * np.sin(alpha) + cos_t = np.cos(theta) + sin_t = np.sin(theta) + x = u * cos_t - v_prime * sin_t + y = u * sin_t + v_prime * cos_t + coords_y = y + origin_row + coords_x = x + origin_col + coords = np.stack((coords_y, coords_x), axis=0) + return coords, phi_bins, radial_bins, radial_max_eff + + def dataset4dstem_polar_transform( self: "Dataset4dstem", - origin_row: float | NDArray, - origin_col: float | NDArray, + origin_row: float | int | NDArray, + origin_col: float | int | NDArray, ellipse_params: tuple[float, float, float] | None = None, num_annular_bins: int = 180, radial_min: float = 0.0, @@ -102,17 +162,16 @@ def dataset4dstem_polar_transform( name: str | None = None, signal_units: str | None = None, ) -> Polar4dstem: - """Return a Polar4dstem with shape (scan_y, scan_x, phi, r).""" if self.array.ndim != 4: raise ValueError("polar_transform requires a 4D-STEM dataset (ndim=4).") - scan_y, scan_x, ny, nx = self.array.shape - - mapping = _precompute_polar_mapping( + origin_row_f = float(origin_row) + origin_col_f = float(origin_col) + coords, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( ny=ny, nx=nx, - origin_row=float(origin_row), - origin_col=float(origin_col), + origin_row=origin_row_f, + origin_col=origin_col_f, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, @@ -120,66 +179,52 @@ def dataset4dstem_polar_transform( radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, ) - + n_phi = phi_bins.size + n_r = radial_bins.size result_dtype = np.result_type(self.array.dtype, np.float32) - out = np.empty( - (scan_y, scan_x, mapping["n_phi"], mapping["n_r"]), - dtype=result_dtype, - ) - + out = np.empty((scan_y, scan_x, n_phi, n_r), dtype=result_dtype) for iy in range(scan_y): for ix in range(scan_x): - out[iy, ix] = _apply_polar_mapping_single( - self.array[iy, ix], - mapping, - dtype=result_dtype, + dp = self.array[iy, ix] + out[iy, ix] = map_coordinates( + dp, + coords, + order=1, + mode="constant", + cval=0.0, ) - - phi_step_deg = mapping["phi_step"] * 180.0 / np.pi - phi_units = "deg" - radial_units = self.units[-1] - - sampling = np.array( - [ - self.sampling[0], - self.sampling[1], - phi_step_deg, - self.sampling[-1] * mapping["radial_step"], - ], - dtype=float, - ) - origin = np.array( - [ - self.origin[0], - self.origin[1], - 0.0, - self.sampling[-1] * mapping["radial_min"], - ], - dtype=float, - ) + if two_fold_rotation_symmetry: + phi_range = np.pi + else: + phi_range = 2.0 * np.pi + phi_step_deg = (phi_range / float(n_phi)) * (180.0 / np.pi) + sampling = np.zeros(4, dtype=float) + origin = np.zeros(4, dtype=float) + sampling[0:2] = np.asarray(self.sampling)[0:2] + sampling[2] = phi_step_deg + sampling[3] = float(np.asarray(self.sampling)[-1]) * radial_step + origin[0:2] = np.asarray(self.origin)[0:2] + origin[2] = 0.0 + origin[3] = radial_min * float(np.asarray(self.sampling)[-1]) units = [ self.units[0], self.units[1], - phi_units, - radial_units, + "deg", + self.units[-1], ] - metadata = dict(self.metadata) metadata.update( { - "polar_radial_min": mapping["radial_min"], - "polar_radial_max": mapping["radial_max"], - "polar_radial_step": mapping["radial_step"], - "polar_num_annular_bins": mapping["n_phi"], - "polar_two_fold_rotation_symmetry": two_fold_rotation_symmetry, - "polar_origin_row": float(origin_row), - "polar_origin_col": float(origin_col), - "polar_ellipse_params": tuple(ellipse_params) - if ellipse_params is not None - else None, + "polar_radial_min": float(radial_min), + "polar_radial_max": float(radial_max_eff), + "polar_radial_step": float(radial_step), + "polar_num_annular_bins": int(n_phi), + "polar_two_fold_rotation_symmetry": bool(two_fold_rotation_symmetry), + "polar_origin_row": origin_row_f, + "polar_origin_col": origin_col_f, + "polar_ellipse_params": tuple(ellipse_params) if ellipse_params is not None else None, } ) - return Polar4dstem( array=out, name=name if name is not None else f"{self.name}_polar", @@ -190,141 +235,3 @@ def dataset4dstem_polar_transform( metadata=metadata, _token=Polar4dstem._token, ) - - -def _precompute_polar_mapping( - ny: int, - nx: int, - origin_row: float, - origin_col: float, - ellipse_params: tuple[float, float, float] | None, - num_annular_bins: int, - radial_min: float, - radial_max: float | None, - radial_step: float, - two_fold_rotation_symmetry: bool, -) -> dict[str, Any]: - origin_row = float(origin_row) - origin_col = float(origin_col) - annular_range = np.pi if two_fold_rotation_symmetry else 2.0 * np.pi - - rows = np.arange(ny, dtype=np.float64) - cols = np.arange(nx, dtype=np.float64) - cc, rr = np.meshgrid(cols, rows, indexing="xy") - x = cc - origin_col - y = rr - origin_row - - if ellipse_params is None: - rr_pix = np.sqrt(x * x + y * y) - tt = np.mod(np.arctan2(y, x), annular_range) - else: - if len(ellipse_params) != 3: - raise ValueError("ellipse_params must be a length-3 tuple (a, b, theta_deg).") - a, b, theta_deg = ellipse_params - theta = np.deg2rad(theta_deg) - cos_t = np.cos(theta) - sin_t = np.sin(theta) - xc = x * cos_t + y * sin_t - yc = (y * cos_t - x * sin_t) * (a / b) - rr_pix = (b / a) * np.hypot(xc, yc) - tt = np.mod(np.arctan2(yc, xc) + theta, annular_range) - - if radial_step <= 0: - raise ValueError("radial_step must be > 0.") - radial_min = float(radial_min) - - if radial_max is None: - radial_max_eff = float(rr_pix.max()) - else: - radial_max_eff = float(radial_max) - if radial_max_eff <= radial_min + radial_step: - radial_max_eff = radial_min + radial_step - - radial_bins = np.arange(radial_min, radial_max_eff, radial_step, dtype=np.float64) - n_r = radial_bins.size - if n_r < 1: - raise ValueError("No radial bins defined. Check radial_min, radial_max, and radial_step.") - - n_phi = int(num_annular_bins) - if n_phi < 1: - raise ValueError("num_annular_bins must be >= 1.") - phi_step = annular_range / n_phi - - r_bin = (rr_pix - radial_min) / radial_step - t_bin = tt / phi_step - - r0 = np.floor(r_bin).astype(np.int64) - t0 = np.floor(t_bin).astype(np.int64) - dr = (r_bin - r0).astype(np.float64) - dt = (t_bin - t0).astype(np.float64) - - valid = (r0 >= 0) & (r0 < n_r - 1) - t0 = np.clip(t0, 0, n_phi - 1) - - flat_valid = valid.ravel() - r0v = r0.ravel()[flat_valid] - t0v = t0.ravel()[flat_valid] - drv = dr.ravel()[flat_valid] - dtv = dt.ravel()[flat_valid] - - n_bins = n_phi * n_r - idx00 = r0v + n_r * t0v - idx01 = r0v + n_r * ((t0v + 1) % n_phi) - idx10 = (r0v + 1) + n_r * t0v - idx11 = (r0v + 1) + n_r * ((t0v + 1) % n_phi) - - w00 = (1.0 - drv) * (1.0 - dtv) - w01 = (1.0 - drv) * dtv - w10 = drv * (1.0 - dtv) - w11 = drv * dtv - - weights_sum = np.bincount(idx00, weights=w00, minlength=n_bins) - weights_sum += np.bincount(idx01, weights=w01, minlength=n_bins) - weights_sum += np.bincount(idx10, weights=w10, minlength=n_bins) - weights_sum += np.bincount(idx11, weights=w11, minlength=n_bins) - weights_sum = weights_sum.reshape(n_phi, n_r) - - weights_inv = np.zeros_like(weights_sum, dtype=np.float64) - mask_bins = weights_sum > 0 - weights_inv[mask_bins] = 1.0 / weights_sum[mask_bins] - - return { - "flat_valid": flat_valid, - "idx00": idx00, - "idx01": idx01, - "idx10": idx10, - "idx11": idx11, - "w00": w00, - "w01": w01, - "w10": w10, - "w11": w11, - "weights_inv": weights_inv, - "n_phi": n_phi, - "n_r": n_r, - "radial_bins": radial_bins, - "phi_step": phi_step, - "annular_range": annular_range, - "radial_min": radial_min, - "radial_max": radial_min + radial_step * n_r, - "radial_step": radial_step, - } - - -def _apply_polar_mapping_single( - image: NDArray, - mapping: dict[str, Any], - dtype: Any, -) -> NDArray: - data = np.asarray(image, dtype=np.float64) - flat = data.ravel()[mapping["flat_valid"]] - n_bins = mapping["n_phi"] * mapping["n_r"] - - acc = np.bincount(mapping["idx00"], weights=flat * mapping["w00"], minlength=n_bins) - acc += np.bincount(mapping["idx01"], weights=flat * mapping["w01"], minlength=n_bins) - acc += np.bincount(mapping["idx10"], weights=flat * mapping["w10"], minlength=n_bins) - acc += np.bincount(mapping["idx11"], weights=flat * mapping["w11"], minlength=n_bins) - - acc = acc.reshape(mapping["n_phi"], mapping["n_r"]) - acc *= mapping["weights_inv"] - return acc.astype(dtype, copy=False) - From 3bd18c91c0d20b73d3e7657f0c9dd3c932496320 Mon Sep 17 00:00:00 2001 From: cophus Date: Thu, 4 Dec 2025 13:22:56 -0800 Subject: [PATCH 121/140] initial commit for RDF class --- src/quantem/diffraction/__init__.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index 8eb0937c..c6aebe36 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1,3 +1,5 @@ +from quantem.diffraction.polar import RDF as RDF + from quantem.diffraction.polar import RDF as RDF from quantem.diffraction.strain_autocorrelation import ( StrainMapAutocorrelation as StrainMapAutocorrelation, From 698c8523cf9c3edfd2f16e83125746f1323cd59b Mon Sep 17 00:00:00 2001 From: Karen Ehrhardt Date: Tue, 16 Dec 2025 12:55:23 -0800 Subject: [PATCH 122/140] initial pdf code + f parameters --- src/quantem/diffraction/__init__.py | 2 - src/quantem/diffraction/kirkland_params.json | 620 +++++++++ src/quantem/diffraction/polar_new.py | 1195 ++++++++++++++++++ 3 files changed, 1815 insertions(+), 2 deletions(-) create mode 100644 src/quantem/diffraction/kirkland_params.json create mode 100644 src/quantem/diffraction/polar_new.py diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index c6aebe36..8eb0937c 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1,5 +1,3 @@ -from quantem.diffraction.polar import RDF as RDF - from quantem.diffraction.polar import RDF as RDF from quantem.diffraction.strain_autocorrelation import ( StrainMapAutocorrelation as StrainMapAutocorrelation, diff --git a/src/quantem/diffraction/kirkland_params.json b/src/quantem/diffraction/kirkland_params.json new file mode 100644 index 00000000..a8540ea7 --- /dev/null +++ b/src/quantem/diffraction/kirkland_params.json @@ -0,0 +1,620 @@ +{ + "H": { + "a": [4.20298324e-003, 6.27762505e-002, 3.00907347e-002], + "b":[2.25350888e-001, 2.25366950e-001, 2.25331756e-001], + "c":[6.77756695e-002, 3.56609237e-003, 2.76135815e-002], + "d":[4.38854001e+000, 4.03884823e-001, 1.44490166e+000] + }, + "He": { + "a": [1.87543704e-005, 4.10595800e-004, 1.96300059e-001], + "b":[2.12427997e-001, 3.32212279e-001, 5.17325152e-001], + "c":[8.36015738e-003, 2.95102022e-002, 4.65928982e-007], + "d":[3.66668239e-001, 1.37171827e+000, 3.75768025e+004] + }, + "Li": { + "a": [7.45843816e-002, 7.15382250e-002, 1.45315229e-001], + "b":[8.81151424e-001, 4.59142904e-002, 8.81301714e-001], + "c":[1.12125769e+000, 2.51736525e-003, 3.58434971e-001], + "d":[1.88483665e+001, 1.59189995e-001, 6.12371000e+000] + }, + "Be": { + "a": [6.11642897e-002, 1.25755034e-001, 2.00831548e-001], + "b":[9.90182132e-002, 9.90272412e-002, 1.87392509e+000], + "c":[7.87242876e-001, 1.58847850e-003, 2.73962031e-001], + "d":[9.32794929e+000, 8.91900236e-002, 3.20687658e+000] + }, + "B": { + "a": [1.25716066e-001, 1.73314452e-001, 1.84774811e-001], + "b":[1.48258830e-001, 1.48257216e-001, 3.34227311e+000], + "c":[1.95250221e-001, 5.29642075e-001, 1.08230500e-003], + "d":[1.97339463e+000, 5.70035553e+000, 5.64857237e-002] + }, + "C": { + "a": [2.12080767e-001, 1.99811865e-001, 1.68254385e-001], + "b":[2.08605417e-001, 2.08610186e-001, 5.57870773e+000], + "c":[1.42048360e-001, 3.63830672e-001, 8.35012044e-004], + "d":[1.33311887e+000, 3.80800263e+000, 4.03982620e-002] + }, + "N": { + "a": [5.33015554e-001, 5.29008883e-002, 9.24159648e-002], + "b":[2.90952515e-001, 1.03547896e+001, 1.03540028e+001], + "c":[2.61799101e-001, 8.80262108e-004, 1.10166555e-001], + "d":[2.76252723e+000, 3.47681236e-002, 9.93421736e-001] + }, + "O": { + "a": [3.39969204e-001, 3.07570172e-001, 1.30369072e-001], + "b":[3.81570280e-001, 3.81571436e-001, 1.91919745e+001], + "c":[8.83326058e-002, 1.96586700e-001, 9.96220028e-004], + "d":[7.60635525e-001, 2.07401094e+000, 3.03266869e-002] + }, + "F": { + "a": [2.30560593e-001, 5.26889648e-001, 1.24346755e-001], + "b":[4.80754213e-001, 4.80763895e-001, 3.95306720e+001], + "c":[1.24616894e-003, 7.20452555e-002, 1.53075777e-001], + "d":[2.62181803e-002, 5.92495593e-001, 1.59127671e+000] + }, + "Ne": { + "a": [4.08371771e-001, 4.54418858e-001, 1.44564923e-001], + "b":[5.88228627e-001, 5.88288655e-001, 1.21246013e+002], + "c":[5.91531395e-002, 1.24003718e-001, 1.64986037e-003], + "d":[4.63963540e-001, 1.23413025e+000, 2.05869217e-002] + }, + "Na": { + "a": [1.36471662e-001, 7.70677865e-001, 1.56862014e-001], + "b":[4.99965301e-002, 8.81899664e-001, 1.61768579e+001], + "c":[9.96821513e-001, 3.80304670e-002, 1.27685089e-001], + "d":[2.00132610e+001, 2.60516254e-001, 6.99559329e-001] + }, + "Mg": { + "a": [3.04384121e-001, 7.56270563e-001, 1.01164809e-001], + "b":[8.42014377e-002, 1.64065598e+000, 2.97142975e+001], + "c":[3.45203403e-002, 9.71751327e-001, 1.20593012e-001], + "d":[2.16596094e-001, 1.21236852e+001, 5.60865838e-001] + }, + "Al": { + "a": [7.77419424e-001, 5.78312036e-002, 4.26386499e-001], + "b":[2.71058227e+000, 7.17532098e+001, 9.13331555e-002], + "c":[1.13407220e-001, 7.90114035e-001, 3.23293496e-002], + "d":[4.48867451e-001, 8.66366718e+000, 1.78503463e-001] + }, + "Si": { + "a": [1.06543892e+000, 1.20143691e-001, 1.80915263e-001], + "b":[1.04118455e+000, 6.87113368e+001, 8.87533926e-002], + "c":[1.12065620e+000, 3.05452816e-002, 1.59963502e+000], + "d":[3.70062619e+000, 2.14097897e-001, 9.99096638e+000] + }, + "P": { + "a": [1.05284447e+000, 2.99440284e-001, 1.17460748e-001], + "b":[1.31962590e+000, 1.28460520e-001, 1.02190163e+002], + "c":[9.60643452e-001, 2.63555748e-002, 1.38059330e+000], + "d":[2.87477555e+000, 1.82076844e-001, 7.49165526e+000] + }, + "S": { + "a": [1.01646916e+000, 4.41766748e-001, 1.21503863e-001], + "b":[1.69181965e+000, 1.74180288e-001, 1.67011091e+002], + "c":[8.27966670e-001, 2.33022533e-002, 1.18302846e+000], + "d":[2.30342810e+000, 1.56954150e-001, 5.85782891e+000] + }, + "Cl": { + "a": [9.44221116e-001, 4.37322049e-001, 2.54547926e-001], + "b":[2.40052374e-001, 9.30510439e+000, 9.30486346e+000], + "c":[5.47763323e-002, 8.00087488e-001, 1.07488641e-002], + "d":[1.68655688e-001, 2.97849774e+000, 6.84240646e-002] + }, + "Ar": { + "a": [1.06983288e+000, 4.24631786e-001, 2.43897949e-001], + "b":[2.87791022e-001, 1.24156957e+001, 1.24158868e+001], + "c":[4.79446296e-002, 7.64958952e-001, 8.23128431e-003], + "d":[1.36979796e-001, 2.43940729e+000, 5.27258749e-002] + }, + "K": { + "a": [6.92717865e-001, 9.65161085e-001, 1.48466588e-001], + "b":[7.10849990e+000, 3.57532901e-001, 3.93763275e-002], + "c":[2.64645027e-002, 1.80883768e+000, 5.43900018e-001], + "d":[1.03591321e-001, 3.22845199e+001, 1.67791374e+000] + }, + "Ca": { + "a": [3.66902871e-001, 8.66378999e-001, 6.67203300e-001], + "b":[6.14274129e-002, 5.70881727e-001, 7.82965639e+000], + "c":[4.87743636e-001, 1.82406314e+000, 2.20248453e-002], + "d":[1.32531318e+000, 2.10056032e+001, 9.11853450e-002] + }, + "Sc": { + "a": [3.78871777e-001, 9.00022505e-001, 7.15288914e-001], + "b":[6.98910162e-002, 5.21061541e-001, 7.87707920e+000], + "c":[1.88640973e-002, 4.07945949e-001, 1.61786540e+000], + "d":[8.17512708e-002, 1.11141388e+000, 1.80840759e+001] + }, + "Ti": { + "a": [3.62383267e-001, 9.84232966e-001, 7.41715642e-001], + "b":[7.54707114e-002, 4.97757309e-001, 8.17659391e+000], + "c":[3.62555269e-001, 1.49159390e+000, 1.61659509e-002], + "d":[9.55524906e-001, 1.62221677e+001, 7.33140800e+000] + }, + 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"Pt": { + "a": [9.84697940e-001, 2.73987079e+000, 3.61696715e+000], + "b": [1.60910839e-001, 7.18971667e-001, 1.29281016e+001], + "c": [3.02885602e-001, 2.78370726e-001, 1.52124129e-002], + "d": [1.70134854e-001, 1.49862703e+000, 2.83510822e-002] + }, + "Au": { + "a": [9.61263398e-001, 3.69581030e+000, 2.77567491e+000], + "b": [1.70932277e-001, 1.29335319e+001, 6.89997070e-001], + "c": [2.95414176e-001, 3.11475743e-001, 1.43237267e-002], + "d": [1.63525510e-001, 1.39200901e+000, 2.71265337e-002] + }, + "Hg": { + "a": [1.29200491e+000, 2.75161478e+000, 3.49387949e+000], + "b": [1.83432865e-001, 9.42368371e-001, 1.46235654e+001], + "c": [2.77304636e-001, 4.30232810e-001, 1.48294351e-002], + "d": [1.55110144e-001, 1.28871670e+000, 2.61903834e-002] + }, + "Tl": { + "a": [3.75964730e+000, 3.21195904e+000, 6.47767825e-001], + "b": [1.35041513e+001, 6.66330993e-001, 9.22518234e-002], + "c": [2.76123274e-001, 3.18838810e-001, 1.31668419e-002], + "d": [1.50312897e-001, 1.12565588e+000, 2.48879842e-002] + }, + "Pb": { + "a": [1.00795975e+000, 3.09796153e+000, 3.61296864e+000], + "b": [1.17268427e-001, 8.80453235e-001, 1.47325812e+001], + "c": [2.62401476e-001, 4.05621995e-001, 1.31812509e-002], + "d": [1.43491014e-001, 1.04103506e+000, 2.39575415e-002] + }, + "Bi": { + "a": [1.59826875e+000, 4.38233925e+000, 2.06074719e+000], + "b": [1.56897471e-001, 2.47094692e+000, 5.72438972e+001], + "c": [1.94426023e-001, 8.22704978e-001, 2.33226953e-002], + "d": [1.32979109e-001, 9.56532528e-001, 2.23038435e-002] + }, + "Po": { + "a": [1.71463223e+000, 2.14115960e+000, 4.37512413e+000], + "b": [9.79262841e+001, 2.10193717e-001, 3.66948812e+000], + "c": [2.16216680e-002, 1.97843837e-001, 6.52047920e-001], + "d": [1.98456144e-002, 1.33758807e-001, 7.80432104e-001] + }, + "At": { + "a": [1.48047794e+000, 2.09174630e+000, 4.75246033e+000], + "b": [1.25943919e+002, 1.83803008e-001, 4.19890596e+000], + "c": [1.85643958e-002, 2.05859375e-001, 7.13540948e-001], + "d": [1.81383503e-002, 1.33035404e-001, 7.03031938e-001] + }, + "Rn": { + "a": [6.30022295e-001, 3.80962881e+000, 3.89756067e+000], + "b": [1.40909762e-001, 3.08515540e+001, 6.51559763e-001], + "c": [2.40755100e-001, 2.62868577e+000, 3.14285931e-002], + "d": [1.08899672e-001, 6.42383261e+000, 2.42346699e-002] + }, + "Fr": { + "a": [5.23288135e+000, 2.48604205e+000, 3.23431354e-001], + "b": [8.60599536e+000, 3.04543982e-001, 3.87759096e-002], + "c": [2.55403596e-001, 5.53607228e-001, 5.75278889e-003], + "d": [1.28717724e-001, 5.36977452e-001, 1.29417790e-002] + }, + "Ra": { + "a": [1.44192685e+000, 3.55291725e+000, 3.91259586e+000], + "b": [1.18740873e-001, 1.01739750e+000, 6.31814783e+001], + "c": [2.16173519e-001, 3.94191605e+000, 4.60422605e-002], + "d": [9.55806441e-002, 3.50602732e+001, 2.20850385e-002] + }, + "Ac": { + "a": [1.45864127e+000, 4.18945405e+000, 3.65866182e+000], + "b": [1.07760494e-001, 8.89090649e+001, 1.05088931e+000], + "c": [2.08479229e-001, 3.16528117e+000, 5.23892556e-002], + "d": [9.09335557e-002, 3.13297788e+001, 2.08807697e-002] + }, + "Th": { + "a": [1.19014064e+000, 2.55380607e+000, 4.68110181e+000], + "b": [7.73468729e-002, 6.59693681e-001, 1.28013896e+001], + "c": [2.26121303e-001, 3.58250545e-001, 7.82263950e-003], + "d": [1.08632194e-001, 4.56765664e-001, 1.62623474e-002] + }, + "Pa": { + "a": [4.68537504e+000, 2.98413708e+000, 8.91988061e-001], + "b": [1.44503632e+001, 5.56438592e-001, 6.69512914e-002], + "c": [2.24825384e-001, 3.04444846e-001, 9.48162708e-003], + "d": [1.03235396e-001, 4.27255647e-001, 1.77730611e-002] + }, + "U": { + "a": [4.63343606e+000, 3.18157056e+000, 8.76455075e-001], + "b": [1.63377267e+001, 5.69517868e-001, 6.88860012e-002], + "c": [2.21685477e-001, 2.72917100e-001, 1.11737298e-002], + "d": [9.84254550e-002, 4.09470917e-001, 1.86215410e-002] + }, + "Np": { + "a": [4.56773888e+000, 3.40325179e+000, 8.61841923e-001], + "b": [1.90992795e+001, 5.90099634e-001, 7.03204851e-002], + "c": [2.19728870e-001, 2.38176903e-001, 1.38306499e-002], + "d": [9.36334280e-002, 3.93554882e-001, 1.94437286e-002] + }, + "Pu": { + "a": [5.45671123e+000, 1.11687906e-001, 3.30260343e+000], + "b": [1.01892720e+001, 3.98131313e-002, 3.14622212e-001], + "c": [1.84568319e-001, 4.93644263e-001, 3.57484743e+000], + "d": [1.04220860e-001, 4.63080540e-001, 2.19369542e+001] + }, + "Am": { + "a": [5.38321999e+000, 1.23343236e-001, 3.46469090e+000], + "b": [1.07289857e+001, 4.15137806e-002, 3.39326208e-001], + "c": [1.75437132e-001, 3.39800073e+000, 4.69459519e-001], + "d": [9.98932346e-002, 2.11601535e+001, 4.51996970e-001] + }, + "Cm": { + "a": [5.38402377e+000, 3.49861264e+000, 1.88039547e-001], + "b": [1.11211419e+001, 3.56750210e-001, 5.39853583e-002], + "c": [1.69143137e-001, 3.19595016e+000, 4.64393059e-001], + "d": [9.60082633e-002, 1.80694389e+001, 4.36318197e-001] + }, + "Bk": { + "a": [3.66090688e+000, 2.03054678e-001, 5.30697515e+000], + "b": [3.84420906e-001, 5.48547131e-002, 1.17150262e+001], + "c": [1.60934046e-001, 3.04808401e+000, 4.43610295e-001], + "d": [9.21020329e-002, 1.73525367e+001, 4.27132359e-001] + }, + "Cf": { + "a": [3.94150390e+000, 5.16915345e+000, 1.61941074e-001], + "b": [4.18246722e-001, 1.25201788e+001, 4.81540117e-002], + "c": [4.15299561e-001, 2.91761325e+000, 1.51474927e-001], + "d": [4.24913856e-001, 1.90899693e+001, 8.81568925e-002] + }, + "Es": { + "a": [4.09780623e+000, 5.10079393e+000, 1.74617289e-001], + "b": [4.46021145e-001, 1.31768613e+001, 5.02742829e-002], + "c": [2.76774658e+000, 1.44496639e-001, 4.02772109e-001], + "d": [1.84815393e+001, 8.46232592e-002, 4.17640100e-001] + }, + "Fm": { + "a": [4.24934820e+000, 5.03556594e+000, 1.88920613e-001], + "b": [4.75263933e-001, 1.38570834e+001, 5.26975158e-002], + "c": [3.94356058e-001, 2.61213100e+000, 1.38001927e-001], + "d": [4.11193751e-001, 1.78537905e+001, 8.12774434e-002] + }, + "Md": { + "a": [2.00942931e-001, 4.40119869e+000, 4.97250102e+000], + "b": [5.48366518e-002, 5.04248434e-001, 1.45721366e+001], + "c": [2.47530599e+000, 3.86883197e-001, 1.31936095e-001], + "d": [1.72978308e+001, 4.05043898e-001, 7.80821071e-002] + }, + "No": { + "a": [2.16052899e-001, 4.91106799e+000, 4.54862870e+000], + "b": [5.83584058e-002, 1.53264212e+001, 5.34434760e-001], + "c": [2.36114249e+000, 1.26277292e-001, 3.81364501e-001], + "d": [1.68164803e+001, 7.50304633e-002, 3.99305852e-001] + }, + "Lr": { + "a": [4.86738014e+000, 3.19974401e-001, 4.58872425e+000], + "b": [1.60320520e+001, 6.70871138e-002, 5.77039373e-001], + "c": [1.21482448e-001, 2.31639872e+000, 3.79258137e-001], + "d": [7.22275899e-002, 1.41279737e+001, 3.89973484e-001] + } +} diff --git a/src/quantem/diffraction/polar_new.py b/src/quantem/diffraction/polar_new.py new file mode 100644 index 00000000..b25d3f1b --- /dev/null +++ b/src/quantem/diffraction/polar_new.py @@ -0,0 +1,1195 @@ +from __future__ import annotations + +import json +from collections.abc import Sequence +from pathlib import Path +from typing import Any, Iterable, List, Tuple, Union + +import matplotlib.pyplot as plt +import numpy as np +from numpy.typing import NDArray +from scipy.ndimage import gaussian_filter + +from quantem.core.datastructures.dataset2d import Dataset2d +from quantem.core.datastructures.dataset3d import Dataset3d +from quantem.core.datastructures.dataset4dstem import Dataset4dstem +from quantem.core.datastructures.polar4dstem import Polar4dstem +from quantem.core.io.serialize import AutoSerialize +from quantem.core.utils.validators import ensure_valid_array + +KIRKLAND_PARAMS_PATH = Path(__file__).with_name("kirkland_params.json") + + +class RDF_new(AutoSerialize): + """ + Radial distribution / fluctuation electron microscopy analysis helper. + + This class wraps a 4D-STEM (or 2D diffraction) dataset and stores a + polar-transformed representation as a Polar4dstem instance in `self.polar`. + Analysis methods (radial statistics, PDF, FEM, clustering, etc.) are + provided as stubs for now and will be implemented in future revisions. + """ + + _token = object() + + def __init__( + self, + polar: Polar4dstem, + input_data: Any | None = None, + _token: object | None = None, + ): + if _token is not self._token: + raise RuntimeError( + "Use RadialDistributionFunction.from_data() to instantiate this class." + ) + + super().__init__() + self.polar = polar + self.input_data = input_data + + # Placeholders for analysis results (to be populated by future methods) + self.radial_mean: NDArray | None = None + self.radial_var: NDArray | None = None + self.radial_var_norm: NDArray | None = None + + self.pdf_r: NDArray | None = None + self.pdf_reduced: NDArray | None = None + self.pdf: NDArray | None = None + + self.Sk: NDArray | None = None + self.fk: NDArray | None = None + self.bg: NDArray | None = None + self.offset: float | None = None + self.Sk_mask: NDArray | None = None + + # ------------------------------------------------------------------ + # Constructors + # ------------------------------------------------------------------ + @classmethod + def from_data( + cls, + data: Union[NDArray, Dataset2d, Dataset3d, Dataset4dstem, Polar4dstem], + *, + origin_row: float | None = None, + origin_col: float | None = None, + ellipse_params: tuple[float, float, float] | None = None, + num_annular_bins: int = 180, + radial_min: float = 0.0, + radial_max: float | None = None, + radial_step: float = 1.0, + two_fold_rotation_symmetry: bool = False, + ): + """ + -> "RadialDistributionFunction" + Create a RadialDistributionFunction object from various input types. + + Parameters + ---------- + data + Supported inputs: + - 2D numpy array (single diffraction pattern) + - 4D numpy array (scan_y, scan_x, ky, kx) + - Dataset2d + - Dataset4dstem + - Polar4dstem + origin_row, origin_col + Diffraction-space origin (in pixels). If None, defaults to the + central pixel of the diffraction pattern. + Other parameters + Passed through to Dataset4dstem.polar_transform when needed. + """ + # Polar input: use directly + if isinstance(data, Polar4dstem): + polar = data + return cls(polar=polar, input_data=data, _token=cls._token) + + # Dataset4dstem input: polar-transform it + if isinstance(data, Dataset4dstem): + scan_y, scan_x, ny, nx = data.array.shape + if origin_row is None: + origin_row = (ny - 1) / 2.0 + if origin_col is None: + origin_col = (nx - 1) / 2.0 + + polar = data.polar_transform( + origin_row=origin_row, + origin_col=origin_col, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + return cls(polar=polar, input_data=data, _token=cls._token) + + # Dataset2d input: wrap as a trivial 4D-STEM (1x1 scan) then polar-transform + if isinstance(data, Dataset2d): + arr2d = data.array + if arr2d.ndim != 2: + raise ValueError("Dataset2d for RDF must be 2D.") + arr4 = arr2d[None, None, ...] # (1, 1, ky, kx) + + ds4 = Dataset4dstem.from_array( + array=arr4, + name=f"{data.name}_as4dstem" + if getattr(data, "name", None) + else "rdf_4dstem_from_2d", + origin=np.concatenate( + [np.zeros(2, dtype=float), np.asarray(data.origin, dtype=float)] + ), + sampling=np.concatenate( + [np.ones(2, dtype=float), np.asarray(data.sampling, dtype=float)] + ), + units=["pixels", "pixels"] + list(data.units), + signal_units=data.signal_units, + ) + ny, nx = ds4.array.shape[-2:] + if origin_row is None: + origin_row = (ny - 1) / 2.0 + if origin_col is None: + origin_col = (nx - 1) / 2.0 + + polar = ds4.polar_transform( + origin_row=origin_row, + origin_col=origin_col, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + return cls(polar=polar, input_data=data, _token=cls._token) + + # Dataset3d input: not yet specified how to interpret + if isinstance(data, Dataset3d): + raise NotImplementedError( + "RadialDistributionFunction.from_data does not yet support Dataset3d inputs." + ) + + # Numpy array input + arr = ensure_valid_array(data) + if arr.ndim == 2: + ds2 = Dataset2d.from_array(arr, name="rdf_input_2d") + return cls.from_data( + ds2, + origin_row=origin_row, + origin_col=origin_col, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + elif arr.ndim == 4: + ds4 = Dataset4dstem.from_array(arr, name="rdf_input_4dstem") + return cls.from_data( + ds4, + origin_row=origin_row, + origin_col=origin_col, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + else: + raise ValueError("RadialDistributionFunction.from_data only supports 2D or 4D arrays.") + + # ------------------------------------------------------------------ + # Convenience accessors + # ------------------------------------------------------------------ + @property + def qq(self) -> Any: + """ + Scattering vector coordinate array along the radial dimension of `self.polar`, + in physical units (using Polar4dstem.sampling and origin). + """ + # Polar4dstem dims: (scan_y, scan_x, phi, r) + # radial axis is 3 + return self.polar.coords_units(3) + + @property + def radial_bins(self) -> Any: + """ + Radial bin centers in pixel units (convenience alias). + """ + return self.polar.coords(3) + + # ------------------------------------------------------------------ + # Analysis method stubs (py4DSTEM-style API) + # ------------------------------------------------------------------ + + # TODO: linting and docstrings + def calculate_radial_mean( + self, + mask_realspace: NDArray | None = None, + figsize: tuple[float, float] = (8, 4), + returnval: bool = False, + returnfig: bool = False, + ): + """ + Calculate the radial mean intensity from the Polar4dSTEM dataset. + + This performs an azimuthal integration over all angles at each k value. + The result is stored in ``self.radial_mean`` and can optionally be + returned, along with a figure of the radial mean intensity. + + Parameters + ---------- + mask_realspace : NDArray or None, optional + Boolean mask in real space used to select probe positions. + If ``None``, all probe positions are used. + figsize : tuple of float, optional + Figure size passed to ``plot_radial_mean`` when ``returnfig`` is True. + returnval : bool, optional + If True, return the computed radial mean array. + returnfig : bool, optional + If True, also return a figure object from ``plot_radial_mean``. + + Returns + ------- + NDArray or list or None + """ + + # init radial data array + if mask_realspace is None: + # calculate intensity over q-range for each probe position + radial_probe = self.polar.array.mean(axis=2) # axis 0: ry, 1: rx, 2: theta, 3: q + # average over all probe positions + self.radial_mean = np.mean(radial_probe, axis=(0, 1)) + + elif mask_realspace is not None: + masked_polar = self.polar.array[mask_realspace] # (N_valid, N_theta, N_k) + radial_probe = masked_polar.mean(axis=1) + # average over all probe positions, only those unmasked + self.radial_mean = radial_probe.mean(axis=0) + + if returnval: + results = self.radial_mean + else: + results = None if not returnfig else [] + + if returnfig: + fig = self.plot_radial_mean( + figsize=figsize, + returnfig=returnfig, + ) + results.append(fig) + + return results + + def compute_bg_constant_offset(self, Ik: np.ndarray, f2: np.ndarray) -> np.ndarray: + """ + Compute the background intensity B(k) as: + B(k) = N * f²(k) + C + + where: + - N is a scaling factor for inelastic + multiple scattering background + - C is a constant offset term + """ + # fit background parameters N and C + Ik_region = Ik[-50:] # high-k region for fitting, hardcoded for now + f2_region = f2[-50:] + + # least squares fitting to find best parameters + A = np.column_stack((f2_region, np.ones_like(f2_region))) + N, C = np.linalg.lstsq(A, Ik_region, rcond=None)[0] + + # this is monotonic background + constant offset + bg = N * f2 + C + + return bg + + def compute_bg_snip(self, Ik, k, m=25): + """Compute the background intensity B(k) using the SNIP algorithm, + as described in Liu et al. (2023, EDP2PDF), following Morháč et al. (1997). + + Parameters + ---------- + k : array_like + 1D array of scattering vector values (Q, q, or channel positions). + Only the length is used here; SNIP itself works in channel space. + intensity : array_like + 1D array y(i) of diffraction intensities (must be non-negative or + at least > -1 so that y+1 is positive). + m : int + Number of SNIP iterations. The paper recommends setting this to + about half of the major peak FWHM in *channels*. + smooth_window : int, optional + Window size for the pre-smoothing step. The paper uses 2n+1=7. + Set to None or 1 to disable smoothing. + use_savgol_like : bool, optional + If True and smooth_window==7, emulate the Savitzky–Golay-like + convolution used in the paper with hard-coded weights + (2, 3, 6, 7, 6, 3, 2) / sum. + If False, no external scipy dependency is assumed (still uses + that hard-coded kernel when smooth_window==7). + + Returns + ------- + baseline : ndarray + Estimated background b(i) from SNIP. + net_intensity : ndarray + Background-subtracted intensity y(i) - b(i).""" + + # add de-noising step? + + # twice log operators plus square-root operator + v = np.log(np.log(np.sqrt(Ik + 1.0) + 1.0) + 1.0) + + # set m to FWHM of the major peak in the future + # for now, clamp m so the window doesn't exceed half the spectrum + m = max(1, min(m, len(Ik) // 2 - 1)) + + # snip iterations + for p in range(1, m + 1): + # get channels shifted by p + left = np.empty_like(v) + left[p:] = v[:-p] + right = np.empty_like(v) + right[:-p] = v[p:] + # leave boundary edge cases uunshifted + left[:p] = v[:p] + right[-p:] = v[-p:] + + vp = (left + right) / 2 + v = np.minimum(v, vp) + + # inverse lsr + t = np.exp(v) + bg = (np.exp(t - 1.0) - 1.0) ** 2 - 1.0 + bg = np.clip(bg, 0.0, None) + + # #show bg fit + # #TODO: make plotting optional + # plt.figure() + # plt.plot(Ik, label="Original Intensity") + # plt.plot(bg, label=f"SNIP Background, m={m}") + # plt.ylim(0, 0.0003) + # plt.legend() + # plt.xlabel("k") + # plt.ylabel("Intensity") + # plt.title("SNIP Background Estimation") + # plt.show() + + return bg + + def get_atomic_scattering_factors( + self, + elements: Sequence[str], + atomic_frac: Sequence[float], + k2_values: Iterable[float], + ) -> Tuple[np.ndarray, np.ndarray]: + """ + Retrieve atomic scattering factors for specified elements. + + Parameters + ---------- + elements : Sequence[str] + List of element symbols (e.g., ["Si", "O"]). + atomic_frac : Sequence[float] + Atomic fractions for each element in `elements`. Must have the same + length as `elements`. The values will be converted to a NumPy array + of dtype float. + k2_values : Iterable[float] + Squared scattering vector magnitude values (k^2) at which the + scattering factors are evaluated. + + Returns + ------- + f2 : np.ndarray + Weighted sum of squared atomic scattering factors: + f2(k^2) = Σ_i x_i * f_i(k^2)^2 + where x_i is the atomic fraction of element i. + f_2 : np.ndarray + Square of the weighted sum of atomic scattering factors: + f_2(k^2) = (Σ_i x_i * f_i(k^2))^2 + """ + # initialize array to hold f values + atomic_frac = np.asarray(atomic_frac, dtype=float) + n_elements = len(elements) + k2_array = np.asarray(k2_values, dtype=float) + len_k = len(k2_array) + + f = np.zeros((n_elements, len_k), dtype=float) + + # load Kirkland parameters from JSON + with KIRKLAND_PARAMS_PATH.open(encoding="utf-8") as file: + kirkland_params: dict[str, dict[str, list[float]]] = json.load(file) + + for i, element in enumerate(elements): + try: + params = kirkland_params[element] + except KeyError: + raise ValueError(f"Element {element} not found in Kirkland parameters table.") + + a = np.asarray(params["a"], float) + b = np.asarray(params["b"], float) + c = np.asarray(params["c"], float) + d = np.asarray(params["d"], float) + + # Lorentzian and Gaussian terms + l_term = (a[:, None] / (k2_array[None, :] + b[:, None])).sum( + axis=0 + ) # a[:, None] and b[:, None] → shape (3, 1) + g_term = (c[:, None] * np.exp(-d[:, None] * k2_array[None, :])).sum( + axis=0 + ) # k2_array[None, :] → shape (1, len_k) + + f[i, :] = l_term + g_term + + f2 = (f**2 * atomic_frac[:, None]).sum(axis=0) + f_weighted = (f * atomic_frac[:, None]).sum(axis=0) + f_2 = f_weighted**2 + + return f2, f_2 + + def calculate_pair_dist_function( + self, + el: List[str], + atomic_frac: List[float], + k_min: float = 0.05, + k_max: float | None = None, + k_width: float = 0.25, + k_lowpass: float | None = None, + k_highpass: float | None = None, + r_min: float = 0.0, + r_max: float = 20.0, + r_step: float = 0.02, + mask_realspace: NDArray | None = None, + damp_origin_fluctuations: bool = True, + calculate_pdf: bool = True, + density: float | None = None, + plot_options: dict[str, bool] = { + "plot_radial_mean": False, + "plot_background_fits": False, + "plot_sf_estimate": False, + "plot_reduced_pdf": True, + "plot_pdf": False, + }, + figsize: tuple[float, float] = (8, 4), + returnval: bool = False, + returnfig: bool = False, + ): + """ + Calculate the (reduced) pair distribution function from a 4D-STEM dataset. + + This routine: + * Computes the radial mean intensity I(k) from self.polar (optionally + restricted to a real-space mask). + * Computes element-weighted elastic scattering factors ⟨f²⟩(k) and + ⟨f⟩²(k). + * Estimates and subtracts a background from I(k). + * Constructs the structure factor S(k) and reduced structure function + F(k) = k [S(k) - 1], with optional low-/high-pass filtering. + * Applies smooth edge masking in k-space. + * Performs a sine transform to obtain the reduced pair distribution + function G(r). + + The computed quantities are also stored on the instance as: + * self.Ik – radial mean intensity I(k) + * self.bg – background bg(k) + * self.Fk – reduced structure function F(k) + * self.pdf_r – r grid + * self.reduced_pdf – reduced PDF G(r) + + Parameters + ---------- + el : list of str + List of element symbols (e.g. ["Ta", "O"]) in the sample. + atomic_frac : list of float + Atomic fractions for each element in `el`. Must be the same length as + `el` and typically sum to 1.0. + k_min : float, optional + Minimum k (Å⁻¹) to use when building masks and transforms. If not + None, this value overrides the minimum of the k-grid derived from + `self.qq`. If None, `self.kmin` is set to `k.min()`. + k_max : float or None, optional + Maximum k (Å⁻¹) to use when building masks and transforms. If not + None, this value overrides the maximum of the k-grid derived from + `self.qq`. If None, `self.kmax` is set to `k.max()`. + k_width : float, optional + Width parameter (in Å⁻¹) controlling the smooth edge mask in k-space. + It enters the construction of `mask_low` and `mask_high`. + k_lowpass : float or None, optional + If provided and > 0, applies a low-pass Gaussian filter to S(k) with + sigma = k_lowpass / dk, where dk is the k-grid spacing. + k_highpass : float or None, optional + If provided and > 0, constructs a low-pass filtered copy of S(k) with + sigma = k_highpass / dk and subtracts it from S(k), effectively + applying a high-pass filter. + r_min : float, optional + Minimum r (Å) for the real-space grid used to compute G(r). + r_max : float, optional + Maximum r (Å) for the real-space grid used to compute G(r). + r_step : float, optional + Step size in r (Å) for the real-space grid. + mask_realspace : NDArray or None, optional + Real-space mask specifying which probe positions (rx, ry) to include. + Either: + * A boolean array of shape (rx, ry) where True means “include this + probe position”, or + * An array-like of shape (2, 2) giving two opposite (rx, ry) corner + points that define a rectangular region of interest. + If None, all probe positions are used. + plot_options : dict[str, bool] or None, optional + Dictionary of plotting flags: + - "plot_radial_mean" + - "plot_background_fits" + - "plot_sf_estimate" + - "plot_reduced_pdf" + - "plot_pdf" + In this method it is currently used only to decide whether to request + a figure from `calculate_radial_mean` via + `returnfig=plot_options["plot_radial_mean"]`. If None, a default + dictionary is created internally. + figsize : tuple[float, float], optional + Figure size passed to `calculate_radial_mean` (and potentially to + future plotting routines). + maxfev : int or None, optional + Maximum number of function evaluations for any internal fit routines. + Currently reserved for future use. + returnval : bool, optional + If True, the function returns a tuple `(pdf_r, reduced_pdf)`. If + False, no numerical results are returned (but attributes on `self` + are still updated). + returnfig : bool, optional + If True, this method may in future also return figure objects (e.g. + appended to the `results` list). At present, figure-generation code + is commented out and this flag has no effect beyond shaping the + structure of the returned `results` object. + + Returns + ------- + pdf_r : np.ndarray + Real-space r grid on which the reduced PDF is evaluated. + reduced_pdf : np.ndarray + Reduced pair distribution function G(r). + pdf : np.ndarray + Pair distribution function g(r). + + #TODO: add notes of density calculation for pdf and background calculation method + """ + k_width = np.array(k_width) + if k_width.size == 1: + k_width = k_width * np.ones(2) + + # BUG: make calibration automatic + k = self.qq * 0.01488 + dk = k[1] - k[0] + k2 = k**2 + + self.kmax = k_max if k_max is not None else k.max() + self.kmin = k_min if k_min is not None else k.min() + + # TODO: test + # this should be from avg, not sum! + mask_bool = None + if mask_realspace is not None: + rx, ry = self.polar.array.shape[:2] + mask_realspace = np.asarray(mask_realspace) + + # mask given as boolean array + if mask_realspace.dtype == bool and mask_realspace.shape == (rx, ry): + mask_bool = mask_realspace + + # mask given as list of corners + elif mask_realspace.shape == (2, 2): + (rx1, ry1), (rx2, ry2) = mask_realspace.astype(int) + rx_min, rx_max = sorted((rx1, rx2)) + ry_min, ry_max = sorted((ry1, ry2)) + + # vectorized bounds check + bad = (rx_min < 0) | (rx_max >= rx) | (ry_min < 0) | (ry_max >= ry) + if bad: + raise ValueError(f"Mask points outside valid range {(rx, ry)}") + + mask_bool = np.zeros((rx, ry), dtype=bool) + mask_bool[rx_min : rx_max + 1, ry_min : ry_max + 1] = True + else: + raise ValueError( + "mask_realspace must be boolean array or two opposite (rx, ry) corner points." + ) + + self.calculate_radial_mean( + mask_realspace=mask_bool, figsize=figsize, returnfig=plot_options["plot_radial_mean"] + ) + Ik = self.radial_mean + + # get and ^2 for elements and atomic frac + f2, f_2 = self.get_atomic_scattering_factors(el, atomic_frac, k2) + + # BUG: implement k_width properly + k_width = self.kmax - self.kmin + # Calculate structure factor mask + # mask_low = ( + # np.sin( + # np.clip( + # (k - self.kmin) / k_width, + # 0, + # 1, + # ) + # * np.pi + # / 2.0, + # ) + # ** 2 + # ) + # mask_high = ( + # np.sin( + # np.clip( + # (self.kmax - k) / k_width, + # 0, + # 1, + # ) + # * np.pi + # / 2.0, + # ) + # ** 2 + # ) + # mask = mask_low * mask_high + + bg = self.compute_bg_snip(Ik, k, m=25) + Ik_net = Ik - bg + + # scaling region (avoid direct beam, etc.) + k_scale_min = max(self.kmin, 1.25) + k_scale_max = self.kmax + mask_int = (k >= k_scale_min) & (k <= k_scale_max) + + k_int = k[mask_int] + Ik_int = np.clip(Ik_net[mask_int], 0.0, None) + f2_int = f2[mask_int] + + integral_Ik = np.trapz(Ik_int, k_int) + integral_f2 = np.trapz(f2_int, k_int) + + eta = integral_Ik / integral_f2 + print(f"Scaling factor eta = {eta:.4f}") + + f2_scaled = eta * f2 + f_2_scaled = eta * f_2 + + Sk = 1.0 + (Ik_net - f2_scaled) / f_2_scaled # back to intensity scaling + + # high and lowpass filtering + if k_lowpass is not None and k_lowpass > 0.0: + Sk = gaussian_filter(Sk, sigma=k_lowpass / dk, mode="nearest") + if k_highpass is not None and k_highpass > 0.0: + Sk_lowpass = gaussian_filter(Sk, sigma=k_highpass / dk, mode="nearest") + Sk -= Sk_lowpass + self.Sk_lowpass = Sk_lowpass + + Fk = 2 * np.pi * k * (Sk - 1) + + # high q taper + Q = 2.0 * np.pi * k # Q in 1/Å + Qmin = 2.0 * np.pi * self.kmin + Qmax = 2.0 * np.pi * self.kmax + + # Build Lorch window: w(Q) = sin(pi*Q/Qmax)/(pi*Q/Qmax) + window = np.zeros_like(Q) + inband = (Q >= Qmin) & (Q <= Qmax) + + x = Q[inband] / Qmax + # handle Q=0 safely (though inband excludes it if Qmin>0) + window[inband] = np.sin(np.pi * x) / (np.pi * x) + + # Apply window to F(Q) + FQ_win = Fk * window + + r = np.arange(r_min, r_max, r_step) + ra, ka = np.meshgrid(r, k) + # i think the np.sin kernel in py4dstem should not include the 2pi? + # or depending on k, need to ALSO add 2pi factor to dk + reduced_pdf = ( + (2 / np.pi) + * dk + * 2 + * np.pi + * np.sum( + np.sin(2 * np.pi * ra * ka) * FQ_win[:, None], + axis=0, + ) + ) + reduced_pdf[0] = 0 # physically must be at 0 when r = 0 + + self.Ik = Ik + self.bg = bg + self.Sk = Sk + self.Fk = Fk + self.Fk_masked = FQ_win + self.r = r + self.reduced_pdf = reduced_pdf + + # add option to return pdf also using the density calculation method + # from Yoshimoto and Omote, 2022. + + # BUG: for now + calculate_pdf = True + # rho0 = 0.05284 + if calculate_pdf: + if density is None: + rho0, Fk_cor, G_cor = self.estimate_density( + max_iter=20, tol_percent=1e-1, make_plots=True, Fk_masked=FQ_win + ) + print(f"Estimated density rho0 = {rho0:.4f} atoms / Angstrom^3") + else: + print(f"Using provided density rho0 = {density:.4f} atoms / Angstrom^3") + rho0 = density + pdf = 1 + (1 / (4 * np.pi * r * rho0)) * G_cor + pdf[0] = 0.0 # avoid singularity at r=0 + self.pdf = pdf + + self.Fk_masked = Fk_cor + self.r = r + self.reduced_pdf = G_cor + + # if returnfig and self.plot_options != {}: + # self.plot_functions() + + # if returnval: + # results = (self.r, self.reduced_pdf) + # else: + # results = None if not returnfig else [] + + # # handle mutable default for plot_options + # if plot_options is None: + # plot_options = { + # "plot_radial_mean": False, + # "plot_background_fits": False, + # "plot_sf_estimate": False, + # "plot_reduced_pdf": True, + # "plot_pdf": False, + # } + + # if returnfig and plot_options != {}: + # # fig = self.plot_radial_mean( + # # figsize=figsize, + # # returnfig=returnfig, + # # ) + # # results.append(fig) + + # return results + + # if returnval: + # results = (self.r, self.reduced_pdf) + return self.r, self.reduced_pdf, Fk, Sk, Ik, bg, k, Ik_net, FQ_win, self.pdf + + def compute_alpha_beta(self, Q2d, r2d, G_beta, r_1d): + Qsafe = np.where(Q2d == 0.0, 1e-12, Q2d) + alpha_int = -4 * np.pi * r2d * np.sin(Qsafe * r2d) / Qsafe + beta_int = G_beta[None, :] * np.sin(Qsafe * r2d) / Qsafe + alpha = np.trapz(alpha_int, x=r_1d, axis=1) + beta = np.trapz(beta_int, x=r_1d, axis=1) + return alpha, beta + + def estimate_density( + self, + max_iter: int = 1000, + tol_percent: float = 1e-4, + make_plots: bool = True, + Fk_masked: np.ndarray | None = None, + figsize: Tuple[float, float] = (8.0, 6.0), + ) -> Tuple[float, np.ndarray, np.ndarray, np.ndarray]: + """ + Estimate microscopic number density rho0 from S(k) using the + Yoshimoto & Omote (2022) Q-space iteration method, and return + corrected S(k) and G(r). + + Parameters + ---------- + k : ndarray, shape (Nk,) + Scattering vector k (Å⁻1). + Sk_obs : ndarray, shape (Nk,) + Observed structure factor S_obs(k). + r : ndarray, shape (Nr,) + Real-space grid for G(r) (Å). + max_iter : int, optional + Maximum number of Q-space iterations. + tol_percent : float, optional + Convergence threshold on the relative change in rho0 (in %), + as defined in Eq. (12) of Yoshimoto & Omote (2022). + make_plots : bool, optional + If True, plot S_obs vs S_cor and G_obs vs G_cor with residuals. + figsize : tuple, optional + Figure size for the plots. + + Returns + ------- + rho0 : float + Estimated microscopic number density (in the same units implied + by your S(k) normalization; typically atoms / Å^3). + Sk_cor : ndarray, shape (Nk,) + Corrected structure factor S_cor(k). + G_obs : ndarray, shape (Nr,) + Observed G_obs(r) computed from S_obs(k). + G_cor : ndarray, shape (Nr,) + Corrected G_cor(r) computed from S_cor(k). + """ + # BUG: make calibration automatic + k = self.qq * 0.01488 # convert from 1/Angstrom to Angstrom^-1 + dk = k[1] - k[0] + k_fit_mask = (k >= self.kmin) & ( + k <= self.kmax + ) # or drop <= self.kmax if you want full high-k + k_fit = k[k_fit_mask] + ra, ka = np.meshgrid(self.r, k) + + # ---- choose r1st ignoring r < r_art_cut ---- + r_art_cut = 1.5 # Angstrom, adjust as needed + mask_search = self.r >= r_art_cut + r_search = self.r[mask_search] + G_search = self.reduced_pdf[mask_search] # or whatever G array you're using in the loop + + # indices of local maxima in the search region (no smoothing) + peaks = np.where((G_search[1:-1] > G_search[:-2]) & (G_search[1:-1] > G_search[2:]))[0] + 1 + print(f"Found local maxima at r = {r_search[peaks]} Å") + if len(peaks) == 0: + raise RuntimeError( + f"No local maxima found for r >= r_art_cut={r_art_cut}. " + "Increase r_max, decrease r_art_cut, or check G(r)." + ) + + idx_peak = peaks[0] + r1st = r_search[idx_peak] + + # ---- find a local minimum to the left of r1st but still >= r_art_cut ---- + left = (self.r >= r_art_cut) & (self.r < r1st) + if not np.any(left): + # fallback: if peak is immediately at cutoff, just use cutoff as rmin + rmin = r_art_cut + else: + r_left = self.r[left] + G_left = self.reduced_pdf[left] + + mins = np.where((G_left[1:-1] < G_left[:-2]) & (G_left[1:-1] < G_left[2:]))[0] + 1 + if len(mins) == 0: + # fallback: use the global minimum on the left interval + rmin = r_left[np.argmin(G_left)] + else: + rmin = r_left[mins[-1]] # minimum closest to the peak + + print(f"Using rmin = {rmin:.3f} Å for density estimation.") + + # restrict r to [0, rmin] for alpha/beta integrals + r_mask = (self.r >= 0.0) & (self.r <= rmin) + r_short = self.r[r_mask] + G_short = self.reduced_pdf[r_mask] + + ra_short, ka_short = np.meshgrid(r_short, k) # shape (Nr_short, Nk) + + # iterative refinement of rho0 and S(k) + rho0_prev = None + Sk_cor = self.Sk.copy() + G_cor = self.reduced_pdf.copy() + + # use current G(r) (from Sk_cor) in beta(Q) + G_beta = G_short + # r_short = r_short * 2 * np.pi + k_fit = k_fit * 2 * np.pi + for j in range(max_iter): + if j > 0: + G_beta = G_cor[r_mask] + + # Q2d, r2d = np.meshgrid(k, r_short, indexing="ij") # (Nk, Nr_short) + # alpha, beta = self.compute_alpha_beta(Q2d, r2d, G_beta, r_short) + # # least-squares estimate of rho0 + # rho0 = np.sum(alpha * beta) / np.sum(alpha**2) + + # k-range used only for alpha/beta fit + k2d_fit, r2d_fit = np.meshgrid(k_fit, r_short, indexing="ij") # (Nk_fit, Nr_short) + + # IMPORTANT: do NOT rescale r_short in-place (remove r_short = r_short * 2*np.pi) + alpha, beta = self.compute_alpha_beta(k2d_fit, r2d_fit, G_beta, r_short) + + # rho0 fit only over the masked k-range + rho0 = np.sum(alpha * beta) / np.sum(alpha**2) + + if rho0_prev is not None: + Rj = np.sqrt(((rho0_prev - rho0) ** 2) / (rho0**2)) * 100.0 + if Rj < tol_percent: + print( + f"Converged after {j} iterations: rho0 = {rho0:.4f} atoms / ų, Rj = {Rj:.4f}%" + ) + break + + # update S_cor(Q) according to Eq. (8) + # Sk_cor = Sk_cor - beta + rho0 * alpha + Sk_cor[k_fit_mask] = Sk_cor[k_fit_mask] - beta + rho0 * alpha + Fk_cor = 2 * np.pi * k * (Sk_cor - 1.0) + + # low q taper + edge_frac_low = 0.1 # 10% of range at low-q + edge_width_low = edge_frac_low * (self.kmax - self.kmin) + + window = np.ones_like(k) + + # low-q edge (same as before) + low = (k >= self.kmin) & (k < self.kmin + edge_width_low) + t = (k[low] - self.kmin) / edge_width_low + window[low] = np.sin(0.5 * np.pi * t) ** 2 + + # outside [kmin, kmax] -> 0 + window[k < self.kmin] = 0.0 + window[k > self.kmax] = 0.0 + + # high q taper + Q = 2.0 * np.pi * k # Q in 1/Å + Qmin = 2.0 * np.pi * self.kmin + Qmax = 2.0 * np.pi * self.kmax + + # Build Lorch window: w(Q) = sin(pi*Q/Qmax)/(pi*Q/Qmax) + window = np.zeros_like(Q) + inband = (Q >= Qmin) & (Q <= Qmax) + + x = Q[inband] / Qmax + # handle Q=0 safely (though inband excludes it if Qmin>0) + window[inband] = np.sin(np.pi * x) / (np.pi * x) + + # Apply window to F(Q) + FQ_win = Fk_cor * window + + G_cor = ( + (2.0 / np.pi) + * dk + * 2 + * np.pi + * np.sum(np.sin(2 * np.pi * ka * ra) * FQ_win[:, None], axis=0) + ) + G_cor[0] = 0.0 # enforce G(0) = 0 + + rho0_prev = rho0 + + if make_plots and (j == 0): + fig, ax = plt.subplots(figsize=(7, 4)) + # ax.plot(k, alpha, label="alpha(k)") + ax.plot(k_fit, beta, label="beta(k)") + ax.plot(k_fit, rho0 * alpha, "--", label="rho0 * alpha(k)") + ax.set_xlabel("k (1/Å)") + ax.set_title(f"iter {j} (rho0={rho0:.4g})") + ax.legend() + plt.show() + + fig, ax = plt.subplots(figsize=(7, 4)) + # ax.plot(k, alpha, label="alpha(k)") + ax.plot(k_fit, beta, label="beta(k)") + ax.plot(k_fit, rho0 * alpha, "--", label="rho0 * alpha(k)") + ax.set_xlabel("k (1/Å)") + ax.set_title(f"iter {j} (rho0={rho0:.4g})") + ax.legend() + plt.show() + print(f"Total iterations: {j + 1}, Final rho0 = {rho0:.4f} atoms / ų") + + # --- Step 4: plotting (optional) --- + if make_plots: + fig, axes = plt.subplots(2, 2, figsize=figsize) + + # S(Q) + axS_top = axes[0, 0] + axS_res = axes[1, 0] + axS_top.plot(k, self.Fk_masked, label="F_obs(k)", color="gray") + axS_top.plot(k, FQ_win, label="F_cor(k)", color="red") + axS_top.set_xlabel("k (Å$^{-1}$)") + axS_top.set_ylabel("F(k)") + axS_top.legend() + + axS_res.plot(k, FQ_win - self.Fk_masked, color="blue") + axS_res.set_xlabel("k (Å$^{-1}$)") + axS_res.set_ylabel("F_cor - F_obs") + + # G(r) + axG_top = axes[0, 1] + axG_res = axes[1, 1] + axG_top.plot(self.r, self.reduced_pdf, label="G_obs(r)", color="gray") + axG_top.plot(self.r, G_cor, label="G_cor(r)", color="red") + # axG_top.plot(r_short, G_short, label="G_obs(r)", color="gray") + # axG_top.plot(r_short, G_beta, label="G_cor(r)", color="red") + axG_top.set_xlabel("r (Å)") + axG_top.set_ylabel("G(r)") + axG_top.legend() + + axG_res.plot(self.r, G_cor - self.reduced_pdf, color="blue") + axG_res.set_xlabel("r (Å)") + axG_res.set_ylabel("G_cor - G_obs") + + fig.tight_layout() + plt.show() + + return rho0, FQ_win, G_cor + + def plot_radial_mean( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Plotting radial mean intensity vs scattering vector. + """ + + if self.radial_mean is None: + raise RuntimeError("Radial mean intensity has not been calculated yet.") + + fig, ax = plt.subplots(figsize=figsize) + ax.plot(self.qq, self.radial_mean, label="Radial Mean Intensity I(k)") + ax.set_xlabel("Scattering Vector q (1/Å)") + ax.set_ylabel("Intensity (a.u.)") + ax.set_title("Radial Mean Intensity vs Scattering Vector") + ax.legend() + ax.tight_layout() + + if returnfig: + return fig + else: + plt.show() + + def plot_radial_var_norm( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Stub for plotting normalized radial variance vs scattering vector. + """ + raise NotImplementedError("plot_radial_var_norm is not implemented yet.") + + def plot_background_fits( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Plotting background fit vs radial mean intensity. + """ + if self.Ik is None or self.bg is None: + raise RuntimeError("Radial mean intensity or background has not been calculated yet.") + fig, ax = plt.subplots(figsize=figsize) + ax.plot(self.qq, self.Ik, label="Radial Mean Intensity I(k)") + ax.plot(self.qq, self.bg, label="Background B(k)", linestyle="--") + ax.set_xlabel("Scattering Vector q (1/Å)") + ax.set_ylabel("Intensity (a.u.)") + ax.set_title("Radial Mean Intensity and Background Fit") + ax.legend() + ax.tight_layout() + + if returnfig: + return fig + else: + plt.show() + + def plot_sf_estimate( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Plotting structure factor S(k). + """ + + if self.Sk is None: + raise RuntimeError("Structure factor S(k) has not been calculated yet.") + + fig, ax = plt.subplots(figsize=figsize) + ax.plot(self.qq, self.Sk, label="Structure Factor S(k)") + ax.set_xlabel("Scattering Vector q (1/Å)") + ax.set_ylabel("Structure Factor S(k)") + ax.tight_layout() + + if returnfig: + return fig + else: + plt.show() + + def plot_reduced_sf_estimate( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Plotting reduced structure factor F(k). + """ + if self.Fk is None: + raise RuntimeError("Reduced structure factor F(k) has not been calculated yet.") + + fig, ax = plt.subplots(figsize=figsize) + ax.plot(self.qq, self.Fk, label="Reduced Structure Factor F(k)") + ax.set_xlabel("Scattering Vector q (1/Å)") + ax.set_ylabel("Reduced Structure Factor F(k)") + ax.tight_layout() + + if returnfig: + return fig + else: + plt.show() + + def plot_reduced_pdf( + self, + padding_frac: float = 0.1, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Plotting reduced PDF g(r). + """ + if self.reduced_pdf is None: + raise RuntimeError("Reduced PDF has not been calculated yet.") + + # Find radial value of primary peak and trough for y-limits + ind_max = np.argmax(self.reduced_pdf) + y_max = self.reduced_pdf[ind_max] + + ind_min = np.argmin(self.reduced_pdf) + y_min = self.reduced_pdf[ind_min] + yrange = y_max - y_min + pad = padding_frac * yrange + + fig, ax = plt.subplots(figsize=figsize) + ax.plot(self.r, self.reduced_pdf, label="Reduced Pair Distribution Function G(r)") + ax.set_xlabel("Radial Distance r (Å)") + ax.set_ylabel("Reduced Pair Distribution Function G(r)") + ax.set_ylim(y_min - pad, y_max + pad) + ax.tight_layout() + + if returnfig: + return fig + else: + plt.show() + + def plot_pdf( + self, + padding_frac: float = 0.1, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + """ + Plotting pair distribution function g(r). + """ + if self.reduced_pdf is None or self.pdf is None: + raise RuntimeError("Reduced PDF or PDF has not been calculated yet.") + + # Find radial value of primary peak + ind_max = np.argmax(self.reduced_pdf) + y_max = self.pdf[ind_max] + + # look to right of primary peak for minimum + reduced_pdf_region = self.pdf[ind_max + 1 :] + ind_min = np.argmin(reduced_pdf_region) + (ind_max + 1) + y_min = self.pdf[ind_min] + + yrange = y_max - y_min + pad = padding_frac * yrange + + fig, ax = plt.subplots(figsize=figsize) + ax.plot(self.r, self.pdf, label="Pair Distribution Function g(r)") + ax.set_xlabel("Radial Distance r (Å)") + ax.set_ylabel("Pair Distribution Function g(r)") + ax.set_ylim(y_min - pad, y_max + pad) + ax.tight_layout() + + if returnfig: + return fig + else: + plt.show() From 12d80a2028c4fb7e119a40cb2b362ca37a6efdfa Mon Sep 17 00:00:00 2001 From: Karen Ehrhardt Date: Wed, 7 Jan 2026 20:24:47 -0800 Subject: [PATCH 123/140] origin finding and pdf updates --- .../core/datastructures/dataset4dstem.py | 7 +- .../core/datastructures/polar4dstem.py | 193 ++- src/quantem/diffraction/__init__.py | 7 +- src/quantem/diffraction/kirkland_params.json | 620 --------- src/quantem/diffraction/polar.py | 1168 ++++++++++++++-- src/quantem/diffraction/polar_new.py | 1195 ----------------- 6 files changed, 1272 insertions(+), 1918 deletions(-) delete mode 100644 src/quantem/diffraction/kirkland_params.json delete mode 100644 src/quantem/diffraction/polar_new.py diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index 5bd78703..01c6b0d8 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -9,7 +9,6 @@ from quantem.core.datastructures.dataset2d import Dataset2d from quantem.core.datastructures.dataset4d import Dataset4d from quantem.core.datastructures.polar4dstem import dataset4dstem_polar_transform - from quantem.core.utils.validators import ensure_valid_array from quantem.core.visualization import show_2d from quantem.core.visualization.visualization_utils import ScalebarConfig @@ -79,7 +78,8 @@ def __init__( _token : object | None, optional Token to prevent direct instantiation, by default None """ - mdata_keys_4dstem = ["q_to_r_rotation_ccw_deg", 'q_transpose', "ellipticity"] + print("array.shape:", array.shape) + mdata_keys_4dstem = ["r_to_q_rotation_cw_deg", "ellipticity"] for k in mdata_keys_4dstem: if k not in metadata.keys(): metadata[k] = None @@ -801,5 +801,4 @@ def median_filter_masked_pixels(self, mask: np.ndarray, kernel_width: int = 3): self.array[:, :, x_min:x_max, y_min:y_max], axis=(2, 3) ) - - polar_transform = dataset4dstem_polar_transform \ No newline at end of file + polar_transform = dataset4dstem_polar_transform diff --git a/src/quantem/core/datastructures/polar4dstem.py b/src/quantem/core/datastructures/polar4dstem.py index 6619af5c..e832e26d 100644 --- a/src/quantem/core/datastructures/polar4dstem.py +++ b/src/quantem/core/datastructures/polar4dstem.py @@ -1,6 +1,7 @@ +from typing import TYPE_CHECKING, Any + import numpy as np from numpy.typing import NDArray -from typing import Any, TYPE_CHECKING from scipy.ndimage import map_coordinates if TYPE_CHECKING: @@ -149,10 +150,115 @@ def _precompute_polar_coords( return coords, phi_bins, radial_bins, radial_max_eff +def find_origin( + data, + *, + ellipse_params=None, + num_annular_bins=180, + radial_min=0.0, + radial_max=None, + radial_step=1.0, + two_fold_rotation_symmetry=False, +): + """ + Placeholder for future automatic diffraction center finding method. + """ + if len(data.array.shape) == 2: + ny, nx = data.array.shape + scan_y, scan_x = 1, 1 + elif len(data.array.shape) == 4: + scan_y, scan_x, ny, nx = data.array.shape + else: + raise ValueError("find_origin only supports 2D or 4D-STEM datasets for now.") + + origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) + + max_steps = 1000 # prevent infinite loops + + # start with center of image for now + estimated_origin_row = (ny - 1) / 2.0 + estimated_origin_col = (nx - 1) / 2.0 + + for y_pos in range(scan_y): + for x_pos in range(scan_x): + print(f"Finding origin for scan pos ({y_pos}, {x_pos})") + + coords_cache = {} + + polar = data.polar_transform( + origin_array=[estimated_origin_row, estimated_origin_col], + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + scan_pos=(y_pos, x_pos), + ) + + min_r = int(np.floor(0.1 * polar.shape[1])) + max_r = int(np.ceil(0.9 * polar.shape[1])) + std_est_origin = polar[:, min_r:max_r].std(axis=0) + std_est_origin_sum = std_est_origin.sum() + + origin_row = int(round(estimated_origin_row)) + origin_col = int(round(estimated_origin_col)) + coords_cache[(origin_row, origin_col)] = std_est_origin_sum + + if y_pos == 0 and x_pos == 0: + print(f"Initial std sum at estimated origin: {std_est_origin_sum}") + + converged = False + best = std_est_origin_sum + steps = 0 + while not converged and steps < max_steps: + steps += 1 + moved = False + + neighbors = [ + (origin_row + dr, origin_col + dc) + for dr in (-1, 0, 1) + for dc in (-1, 0, 1) + if not (dr == 0 and dc == 0) + ] + neighbors = [(r, c) for (r, c) in neighbors if 0 <= r < ny and 0 <= c < nx] + + for origin_r, origin_c in neighbors: + if (origin_r, origin_c) not in coords_cache: + polar = data.polar_transform( + origin_array=[origin_r, origin_c], + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + scan_pos=(y_pos, x_pos), + ) + std_test = polar[:, min_r:max_r].std(axis=0) + coords_cache[(origin_r, origin_c)] = std_test.sum() + + if coords_cache[(origin_r, origin_c)] < best: + origin_row = origin_r + origin_col = origin_c + best = coords_cache[(origin_r, origin_c)] + moved = True + print(f"Moved to ({origin_row}, {origin_col}) with std sum {best}") + + if not moved: + converged = True + + if y_pos == 0 and x_pos == 0: + print(f"Final std sum at found origin ({origin_row}, {origin_col}): {best}") + origin_array[y_pos, x_pos, 0] = origin_row + origin_array[y_pos, x_pos, 1] = origin_col + + return origin_array + + def dataset4dstem_polar_transform( self: "Dataset4dstem", - origin_row: float | int | NDArray, - origin_col: float | int | NDArray, + origin_array: NDArray | None = None, ellipse_params: tuple[float, float, float] | None = None, num_annular_bins: int = 180, radial_min: float = 0.0, @@ -161,12 +267,63 @@ def dataset4dstem_polar_transform( two_fold_rotation_symmetry: bool = False, name: str | None = None, signal_units: str | None = None, + scan_pos: tuple[int, int] | None = None, ) -> Polar4dstem: if self.array.ndim != 4: raise ValueError("polar_transform requires a 4D-STEM dataset (ndim=4).") scan_y, scan_x, ny, nx = self.array.shape - origin_row_f = float(origin_row) - origin_col_f = float(origin_col) + + # Standardize origin_array input + origin_array = np.asarray(origin_array) if origin_array is not None else None + if origin_array is None: + center = np.array([(ny - 1) / 2.0, (nx - 1) / 2.0], dtype=float) + origins = np.broadcast_to(center, (scan_y, scan_x, 2)).copy() + elif origin_array.shape == (2,): + origins = np.empty((scan_y, scan_x, 2), dtype=float) + origins[...] = origin_array + elif origin_array.shape == (scan_y, scan_x, 2): + origins = origin_array + else: + raise ValueError( + "origin_array must have shape None, (2,) or (scan_y, scan_x, 2)." + f" Got {origin_array.shape}." + ) + + # If scan_pos is provided, compute polar transform only for that position + if scan_pos is not None: + iy, ix = scan_pos + dp = self.array[iy, ix] # (ny, nx) view + r0 = float(origins[iy, ix, 0]) + c0 = float(origins[iy, ix, 1]) + + coords, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( + ny=ny, + nx=nx, + origin_row=r0, + origin_col=c0, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + polar2d = map_coordinates(dp, coords, order=1, mode="constant", cval=0.0) # (phi, r) + return polar2d + + # Otherwise, compute polar transform for all scan positions + # Determine one overall radial_max if not provided + if radial_max is None: + r_row_pos = origins[:, :, 0] + r_row_neg = (ny - 1) - origins[:, :, 0] + r_col_pos = origins[:, :, 1] + r_col_neg = (nx - 1) - origins[:, :, 1] + radial_max_eff_array = np.minimum.reduce([r_row_pos, r_row_neg, r_col_pos, r_col_neg]) + radial_max = float(max(radial_max_eff_array.min(), radial_min + radial_step)) + + # Precompute polar coords only once, using the origin from the first probe position + origin_row_f = float(origins[0, 0, 0]) + origin_col_f = float(origins[0, 0, 1]) coords, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( ny=ny, nx=nx, @@ -183,9 +340,25 @@ def dataset4dstem_polar_transform( n_r = radial_bins.size result_dtype = np.result_type(self.array.dtype, np.float32) out = np.empty((scan_y, scan_x, n_phi, n_r), dtype=result_dtype) + for iy in range(scan_y): for ix in range(scan_x): dp = self.array[iy, ix] + r0 = float(origins[iy, ix, 0]) + c0 = float(origins[iy, ix, 1]) + + coords, _, _, radial_max_eff = _precompute_polar_coords( + ny=ny, + nx=nx, + origin_row=r0, + origin_col=c0, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) out[iy, ix] = map_coordinates( dp, coords, @@ -193,10 +366,8 @@ def dataset4dstem_polar_transform( mode="constant", cval=0.0, ) - if two_fold_rotation_symmetry: - phi_range = np.pi - else: - phi_range = 2.0 * np.pi + + phi_range = np.pi if two_fold_rotation_symmetry else 2.0 * np.pi phi_step_deg = (phi_range / float(n_phi)) * (180.0 / np.pi) sampling = np.zeros(4, dtype=float) origin = np.zeros(4, dtype=float) @@ -220,8 +391,8 @@ def dataset4dstem_polar_transform( "polar_radial_step": float(radial_step), "polar_num_annular_bins": int(n_phi), "polar_two_fold_rotation_symmetry": bool(two_fold_rotation_symmetry), - "polar_origin_row": origin_row_f, - "polar_origin_col": origin_col_f, + "polar_origin_row": float(origins[0, 0, 0]), + "polar_origin_col": float(origins[0, 0, 1]), "polar_ellipse_params": tuple(ellipse_params) if ellipse_params is not None else None, } ) diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index 8eb0937c..2e723c74 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1,6 +1 @@ -from quantem.diffraction.polar import RDF as RDF -from quantem.diffraction.strain_autocorrelation import ( - StrainMapAutocorrelation as StrainMapAutocorrelation, -) -from quantem.diffraction.maped import MAPED as MAPED -from quantem.diffraction.maped import MAPEDTorch as MAPEDTorch +from quantem.diffraction.polar import PairDistributionFunction as PairDistributionFunction diff --git a/src/quantem/diffraction/kirkland_params.json b/src/quantem/diffraction/kirkland_params.json deleted file mode 100644 index a8540ea7..00000000 --- a/src/quantem/diffraction/kirkland_params.json +++ /dev/null @@ -1,620 +0,0 @@ -{ - "H": { - "a": [4.20298324e-003, 6.27762505e-002, 3.00907347e-002], - "b":[2.25350888e-001, 2.25366950e-001, 2.25331756e-001], - "c":[6.77756695e-002, 3.56609237e-003, 2.76135815e-002], - "d":[4.38854001e+000, 4.03884823e-001, 1.44490166e+000] - }, - "He": { - "a": [1.87543704e-005, 4.10595800e-004, 1.96300059e-001], - "b":[2.12427997e-001, 3.32212279e-001, 5.17325152e-001], - "c":[8.36015738e-003, 2.95102022e-002, 4.65928982e-007], - "d":[3.66668239e-001, 1.37171827e+000, 3.75768025e+004] - }, - "Li": { - "a": [7.45843816e-002, 7.15382250e-002, 1.45315229e-001], - "b":[8.81151424e-001, 4.59142904e-002, 8.81301714e-001], - "c":[1.12125769e+000, 2.51736525e-003, 3.58434971e-001], - "d":[1.88483665e+001, 1.59189995e-001, 6.12371000e+000] - }, - "Be": { - "a": [6.11642897e-002, 1.25755034e-001, 2.00831548e-001], - "b":[9.90182132e-002, 9.90272412e-002, 1.87392509e+000], - "c":[7.87242876e-001, 1.58847850e-003, 2.73962031e-001], - "d":[9.32794929e+000, 8.91900236e-002, 3.20687658e+000] - }, - "B": { - "a": [1.25716066e-001, 1.73314452e-001, 1.84774811e-001], - "b":[1.48258830e-001, 1.48257216e-001, 3.34227311e+000], - "c":[1.95250221e-001, 5.29642075e-001, 1.08230500e-003], - "d":[1.97339463e+000, 5.70035553e+000, 5.64857237e-002] - }, - "C": { - "a": [2.12080767e-001, 1.99811865e-001, 1.68254385e-001], - "b":[2.08605417e-001, 2.08610186e-001, 5.57870773e+000], - "c":[1.42048360e-001, 3.63830672e-001, 8.35012044e-004], - "d":[1.33311887e+000, 3.80800263e+000, 4.03982620e-002] - }, - "N": { - "a": [5.33015554e-001, 5.29008883e-002, 9.24159648e-002], - "b":[2.90952515e-001, 1.03547896e+001, 1.03540028e+001], - "c":[2.61799101e-001, 8.80262108e-004, 1.10166555e-001], - "d":[2.76252723e+000, 3.47681236e-002, 9.93421736e-001] - }, - "O": { - "a": [3.39969204e-001, 3.07570172e-001, 1.30369072e-001], - "b":[3.81570280e-001, 3.81571436e-001, 1.91919745e+001], - "c":[8.83326058e-002, 1.96586700e-001, 9.96220028e-004], - "d":[7.60635525e-001, 2.07401094e+000, 3.03266869e-002] - }, - "F": { - "a": [2.30560593e-001, 5.26889648e-001, 1.24346755e-001], - "b":[4.80754213e-001, 4.80763895e-001, 3.95306720e+001], - "c":[1.24616894e-003, 7.20452555e-002, 1.53075777e-001], - "d":[2.62181803e-002, 5.92495593e-001, 1.59127671e+000] - }, - "Ne": { - "a": [4.08371771e-001, 4.54418858e-001, 1.44564923e-001], - "b":[5.88228627e-001, 5.88288655e-001, 1.21246013e+002], - "c":[5.91531395e-002, 1.24003718e-001, 1.64986037e-003], - "d":[4.63963540e-001, 1.23413025e+000, 2.05869217e-002] - 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}, - "Lr": { - "a": [4.86738014e+000, 3.19974401e-001, 4.58872425e+000], - "b": [1.60320520e+001, 6.70871138e-002, 5.77039373e-001], - "c": [1.21482448e-001, 2.31639872e+000, 3.79258137e-001], - "d": [7.22275899e-002, 1.41279737e+001, 3.89973484e-001] - } -} diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index 7e87eff3..4a318cac 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -1,11 +1,14 @@ from __future__ import annotations -from collections.abc import Sequence -from typing import Any, List, Union +from collections.abc import Iterable +from pathlib import Path +from typing import Any, Literal, Tuple, Union import matplotlib.pyplot as plt import numpy as np from numpy.typing import NDArray +from scipy.ndimage import gaussian_filter1d +from scipy.optimize import curve_fit from quantem.core.datastructures.dataset2d import Dataset2d from quantem.core.datastructures.dataset3d import Dataset3d @@ -14,15 +17,23 @@ from quantem.core.io.serialize import AutoSerialize from quantem.core.utils.validators import ensure_valid_array +KIRKLAND_PARAMS_PATH = Path(__file__).with_name("kirkland_params.json") -class RDF(AutoSerialize): + +class PairDistributionFunction(AutoSerialize): """ - Radial distribution / fluctuation electron microscopy analysis helper. + Pair distribution function (PDF) utilities for diffraction / 4D-STEM data. This class wraps a 4D-STEM (or 2D diffraction) dataset and stores a polar-transformed representation as a Polar4dstem instance in `self.polar`. - Analysis methods (radial statistics, PDF, FEM, clustering, etc.) are - provided as stubs for now and will be implemented in future revisions. + The PDF pipeline provides methods to compute: + + - azimuthal integration to obtain I(k) + - background fitting using a parametric model in k^2 / k^4 + - formation of F(k) and a windowed sine transform to obtain G(r) + - optional density estimation and origin correction (Yoshimoto & Omote-style iteration) + - basic plotting helpers for I(k), background, F(k), G(r), and g(r) + Some analysis methods (FEM, clustering, etc.) will be implemented in future revisions. """ _token = object() @@ -35,7 +46,7 @@ def __init__( ): if _token is not self._token: raise RuntimeError( - "Use RadialDistributionFunction.from_data() to instantiate this class." + "Use PairDistributionFunction.from_data() to instantiate this class." ) super().__init__() @@ -48,7 +59,7 @@ def __init__( self.radial_var_norm: NDArray | None = None self.pdf_r: NDArray | None = None - self.pdf_reduced: NDArray | None = None + self.reduced_pdf: NDArray | None = None self.pdf: NDArray | None = None self.Sk: NDArray | None = None @@ -65,6 +76,7 @@ def from_data( cls, data: Union[NDArray, Dataset2d, Dataset3d, Dataset4dstem, Polar4dstem], *, + find_origin: bool = True, origin_row: float | None = None, origin_col: float | None = None, ellipse_params: tuple[float, float, float] | None = None, @@ -73,9 +85,10 @@ def from_data( radial_max: float | None = None, radial_step: float = 1.0, two_fold_rotation_symmetry: bool = False, - ) -> "RadialDistributionFunction": + ): """ - Create a RadialDistributionFunction object from various input types. + -> "PairDistributionFunction" + Create a PairDistributionFunction object from various input types. Parameters ---------- @@ -86,9 +99,16 @@ def from_data( - Dataset2d - Dataset4dstem - Polar4dstem + + If a :class:`Polar4dstem` is provided, it is used directly and no origin finding + or polar transform is performed. + find_origin + If True, finds the origin for each scan position by calling + :meth:`find_origin`. If False, `origin_row`/`origin_col` are used (or default + to the image center). origin_row, origin_col - Diffraction-space origin (in pixels). If None, defaults to the - central pixel of the diffraction pattern. + Diffraction-space origin (in pixels), used only if `find_origin=False`. If None, + defaults to the central pixel of the diffraction pattern. Other parameters Passed through to Dataset4dstem.polar_transform when needed. """ @@ -100,14 +120,27 @@ def from_data( # Dataset4dstem input: polar-transform it if isinstance(data, Dataset4dstem): scan_y, scan_x, ny, nx = data.array.shape - if origin_row is None: - origin_row = (ny - 1) / 2.0 - if origin_col is None: - origin_col = (nx - 1) / 2.0 + if find_origin: + origin_array = cls.find_origin( + data, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + else: + if origin_row is None: + origin_row = (ny - 1) / 2.0 + if origin_col is None: + origin_col = (nx - 1) / 2.0 + origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) + origin_array[..., 0] = origin_row + origin_array[..., 1] = origin_col polar = data.polar_transform( - origin_row=origin_row, - origin_col=origin_col, + origin_array=origin_array, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, @@ -121,12 +154,14 @@ def from_data( if isinstance(data, Dataset2d): arr2d = data.array if arr2d.ndim != 2: - raise ValueError("Dataset2d for RDF must be 2D.") + raise ValueError("Dataset2d for PairDistributionFunction must be 2D.") arr4 = arr2d[None, None, ...] # (1, 1, ky, kx) ds4 = Dataset4dstem.from_array( array=arr4, - name=f"{data.name}_as4dstem" if getattr(data, "name", None) else "rdf_4dstem_from_2d", + name=f"{data.name}_as4dstem" + if getattr(data, "name", None) + else "rdf_4dstem_from_2d", origin=np.concatenate( [np.zeros(2, dtype=float), np.asarray(data.origin, dtype=float)] ), @@ -137,14 +172,27 @@ def from_data( signal_units=data.signal_units, ) ny, nx = ds4.array.shape[-2:] - if origin_row is None: - origin_row = (ny - 1) / 2.0 - if origin_col is None: - origin_col = (nx - 1) / 2.0 + + if find_origin: + origin_array = cls.find_origin( + ds4, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + ) + else: + if origin_row is None: + origin_row = (ny - 1) / 2.0 + if origin_col is None: + origin_col = (nx - 1) / 2.0 + origin_array = np.zeros((1, 1, 2), dtype=float) + origin_array[0, 0] = [origin_row, origin_col] polar = ds4.polar_transform( - origin_row=origin_row, - origin_col=origin_col, + origin_array=origin_array, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, @@ -157,17 +205,16 @@ def from_data( # Dataset3d input: not yet specified how to interpret if isinstance(data, Dataset3d): raise NotImplementedError( - "RadialDistributionFunction.from_data does not yet support Dataset3d inputs." + "PairDistributionFunction.from_data does not yet support Dataset3d inputs." ) # Numpy array input arr = ensure_valid_array(data) if arr.ndim == 2: ds2 = Dataset2d.from_array(arr, name="rdf_input_2d") + return cls.from_data( ds2, - origin_row=origin_row, - origin_col=origin_col, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, @@ -179,8 +226,6 @@ def from_data( ds4 = Dataset4dstem.from_array(arr, name="rdf_input_4dstem") return cls.from_data( ds4, - origin_row=origin_row, - origin_col=origin_col, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, @@ -189,9 +234,134 @@ def from_data( two_fold_rotation_symmetry=two_fold_rotation_symmetry, ) else: - raise ValueError( - "RadialDistributionFunction.from_data only supports 2D or 4D arrays." - ) + raise ValueError("PairDistributionFunction.from_data only supports 2D or 4D arrays.") + + @staticmethod + def find_origin( + data, + *, + ellipse_params=None, + num_annular_bins=180, + radial_min=0.0, + radial_max=None, + radial_step=1.0, + two_fold_rotation_symmetry=False, + ): + """ + Automatic diffraction center finding by minmizing the standard deviation along the annular direction. + + For each scan position, this routine: + 1) Computes a polar transform at an initial origin (image center). + 2) Evaluates the sum of the standard deviation across angle (phi) over a mid-radius band. + 3) Performs a local search over neighboring pixel origins until the + objective no longer improves. + + Parameters + ---------- + data + A :class:`Dataset4dstem` object + ellipse_params, num_annular_bins, radial_min, radial_max, radial_step, two_fold_rotation_symmetry + Forwarded to the polar transform call. + + Returns + ------- + origin_array : np.ndarray + Array of shape (scan_y, scan_x, 2) containing (row, col) origin estimates in pixels. + + """ + if len(data.array.shape) == 2: + ny, nx = data.array.shape + scan_y, scan_x = 1, 1 + elif len(data.array.shape) == 4: + scan_y, scan_x, ny, nx = data.array.shape + else: + raise ValueError("find_origin only supports 2D or 4D-STEM datasets for now.") + + origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) + + max_steps = 1000 # prevent infinite loops + + # start with center of image for now + estimated_origin_row = (ny - 1) / 2.0 + estimated_origin_col = (nx - 1) / 2.0 + test_origin = np.array([[[estimated_origin_row, estimated_origin_col]]], dtype=float) + + for y_pos in range(scan_y): + for x_pos in range(scan_x): + # print(f"Finding origin for scan pos ({y_pos}, {x_pos})") + + coords_cache = {} + + polar = data.polar_transform( + origin_array=test_origin, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + scan_pos=(y_pos, x_pos), + ) + + min_r = int(np.floor(0.1 * polar.shape[1])) + max_r = int(np.ceil(0.9 * polar.shape[1])) + std_est_origin = polar[:, min_r:max_r].std(axis=0) + std_est_origin_sum = std_est_origin.sum() + + origin_row = int(round(estimated_origin_row)) + origin_col = int(round(estimated_origin_col)) + coords_cache[(origin_row, origin_col)] = std_est_origin_sum + + if y_pos == 0 and x_pos == 0: + print(f"Initial std sum at estimated origin: {std_est_origin_sum}") + + converged = False + best = std_est_origin_sum + steps = 0 + while not converged and steps < max_steps: + steps += 1 + moved = False + + neighbors = [ + (origin_row + dr, origin_col + dc) + for dr in (-1, 0, 1) + for dc in (-1, 0, 1) + if not (dr == 0 and dc == 0) + ] + neighbors = [(r, c) for (r, c) in neighbors if 0 <= r < ny and 0 <= c < nx] + + for origin_r, origin_c in neighbors: + if (origin_r, origin_c) not in coords_cache: + test_origin = np.array([[[origin_r, origin_c]]], dtype=float) + polar = data.polar_transform( + origin_array=test_origin, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + scan_pos=(y_pos, x_pos), + ) + std_test = polar[:, min_r:max_r].std(axis=0) + coords_cache[(origin_r, origin_c)] = std_test.sum() + + if coords_cache[(origin_r, origin_c)] < best: + origin_row = origin_r + origin_col = origin_c + best = coords_cache[(origin_r, origin_c)] + moved = True + print(f"Moved to ({origin_row}, {origin_col}) with std sum {best}") + + if not moved: + converged = True + + if y_pos == 0 and x_pos == 0: + print(f"Final std sum at found origin ({origin_row}, {origin_col}): {best}") + origin_array[y_pos, x_pos, 0] = origin_row + origin_array[y_pos, x_pos, 1] = origin_col + + return origin_array # ------------------------------------------------------------------ # Convenience accessors @@ -213,48 +383,259 @@ def radial_bins(self) -> Any: """ return self.polar.coords(3) + # ------------------------------------------------------------------ + # Helper functions + # ------------------------------------------------------------------ + def _get_mask_bool(self, mask_realspace): + """ + Normalize a real-space mask specification to a boolean (rx, ry) mask. + + Parameters + ---------- + mask_realspace + - None: no masking + - bool ndarray of shape (rx, ry): True indicates included probe positions + - array-like of shape (2, 2): two opposite (rx, ry) corners defining a rectangle + + Returns + ------- + mask_bool : np.ndarray or None + Boolean mask of shape (rx, ry), or None if `mask_realspace` is None. + """ + mask_bool = None + if mask_realspace is not None: + rx, ry = self.polar.array.shape[:2] + mask_realspace = np.asarray(mask_realspace) + + # mask given as boolean array + if mask_realspace.dtype == bool and mask_realspace.shape == (rx, ry): + mask_bool = mask_realspace + + # mask given as list of corners + elif mask_realspace.shape == (2, 2): + (rx1, ry1), (rx2, ry2) = mask_realspace.astype(int) + rx_min, rx_max = sorted((rx1, rx2)) + ry_min, ry_max = sorted((ry1, ry2)) + + # vectorized bounds check + bad = (rx_min < 0) | (rx_max >= rx) | (ry_min < 0) | (ry_max >= ry) + if bad: + raise ValueError(f"Mask points outside valid range {(rx, ry)}") + + mask_bool = np.zeros((rx, ry), dtype=bool) + mask_bool[rx_min : rx_max + 1, ry_min : ry_max + 1] = True + else: + raise ValueError( + "mask_realspace must be boolean array or two opposite (rx, ry) corner points." + ) + return mask_bool + + @staticmethod + def _scattering_model(k2, c, i0, s0, i1, s1): + """ + Background model used for fitting I(k). + Model form (using k^2 as input): + c + i0 * exp(-k^2 / (2 s0^2)) + i1 * exp(-k^4 / (2 s1^4)) + + Parameters + ---------- + k2 + Array of k^2 values. + c, i0, s0, i1, s1 + Model parameters. + """ + return ( + c + + i0 * np.exp(k2 / (-2.0 * s0**2)) + + i1 * np.exp((k2**2) / (-2.0 * s1**4)) # k2**2 = k^4 + ) + + @staticmethod + def _lorch_window(k, kmin, kmax): + """ + Construct a combined low-q taper and high-q Lorch window. + + The returned window is: + - zero outside [kmin, kmax] + - smoothly rises from 0→1 near kmin using a sin^2 ramp over 10% of the band + - applies a Lorch-style sinc factor over the full in-band region: + sin(pi * k/kmax) / (pi * k/kmax) + """ + # low q taper + edge_frac_low = 0.1 # 10% of range at low-q + edge_width_low = edge_frac_low * (kmax - kmin) + + wk = np.ones_like(k, dtype=float) + low = (k >= kmin) & (k < kmin + edge_width_low) + t = (k[low] - kmin) / edge_width_low + wk[low] = np.sin(0.5 * np.pi * t) ** 2 + wk[k < kmin] = 0.0 + wk[k > kmax] = 0.0 + + # high q taper with Lorch window: w(k) = sin(pi*k/kmax)/(pi*k/kmax) + lorch = np.zeros_like(k, dtype=float) + inband = (k >= kmin) & (k <= kmax) + x = k[inband] / kmax + lorch[inband] = np.where(x == 0, 1.0, np.sin(np.pi * x) / (np.pi * x)) + + wk *= lorch + + return wk + + @staticmethod + def _compute_alpha_beta(Q2d, r2d, G_beta, r_1d): + """ + Compute Yoshimoto-Omote alpha(Q) and beta(Q) integrals used for density estimation. + This is an internal helper that performs the r-integrals via trapezoidal integration. + """ + Qsafe = np.where(Q2d == 0.0, 1e-12, Q2d) + alpha_int = -4 * np.pi * r2d * np.sin(Qsafe * r2d) / Qsafe + beta_int = G_beta[None, :] * np.sin(Qsafe * r2d) / Qsafe + alpha = np.trapz(alpha_int, x=r_1d, axis=1) + beta = np.trapz(beta_int, x=r_1d, axis=1) + return alpha, beta + # ------------------------------------------------------------------ # Analysis method stubs (py4DSTEM-style API) # ------------------------------------------------------------------ - def calculate_radial_statistics( + + # TODO: linting and docstrings + def calculate_radial_mean( self, mask_realspace: NDArray | None = None, - plot_results_mean: bool = False, - plot_results_var: bool = False, - figsize: tuple[float, float] = (8, 4), returnval: bool = False, - returnfig: bool = False, - progress_bar: bool = True, ): """ - Stub for radial statistics (FEM-style) calculation on the polar data. + Calculate the radial mean intensity from the Polar4dSTEM dataset. - Intended to compute radial mean, variance, and normalized variance - from self.polar. Not implemented yet. - """ - raise NotImplementedError("calculate_radial_statistics is not implemented yet.") + The polar array is assumed to have shape (scan_y, scan_x, phi, k). + This method computes, for each scan position, the mean over the azimuthal + axis (phi), then averages across scan positions to produce a single 1D + radial curve. This result is stored in ``self.radial_mean``. - def plot_radial_mean( - self, - log_x: bool = False, - log_y: bool = False, - figsize: tuple[float, float] = (8, 4), - returnfig: bool = False, - ): - """ - Stub for plotting radial mean intensity vs scattering vector. + If a real-space mask is provided, only the selected scan positions are + used in the scan-position average. + + Parameters + ---------- + mask_realspace : NDArray or None, optional + Boolean mask in real space used to select probe positions. + If ``None``, all probe positions are used. + Must have shape (scan_y, scan_x) where True means "include". + (If using rectangle-corner inputs, pass them through + `_get_mask_bool` before calling this method.) + returnval : bool, optional + If True, return the computed 1D radial mean array. + + Returns + ------- + radial_mean : np.ndarray or None + If `returnval=True`, returns the 1D radial mean intensity (Nk,). + Otherwise returns None unless `returnfig=True`. """ - raise NotImplementedError("plot_radial_mean is not implemented yet.") - def plot_radial_var_norm( - self, - figsize: tuple[float, float] = (8, 4), - returnfig: bool = False, - ): + # init radial data array + if mask_realspace is None: + # calculate intensity over q-range for each probe position + radial_probe = self.polar.array.mean(axis=2) # axis 0: ry, 1: rx, 2: theta, 3: q + # average over all probe positions + self.radial_mean = np.mean(radial_probe, axis=(0, 1)) + + elif mask_realspace is not None: + masked_polar = self.polar.array[mask_realspace] # (N_valid, N_theta, N_k) + radial_probe = masked_polar.mean(axis=1) + # average over all probe positions, only those unmasked + self.radial_mean = radial_probe.mean(axis=0) + + if returnval: + return self.radial_mean + else: + return + + def fit_bg(self, Ik, kmin, kmax): """ - Stub for plotting normalized radial variance vs scattering vector. + Fit a smooth background B(k) to a radial intensity curve I(k) using + non-linear least squares (SciPy `curve_fit`), with a weighting that + downweights the low-k region and emphasizes higher k. + + The fitted function uses the following form: + B(k) = c + + i0 * exp(-k^2 / (2 s0^2)) + + i1 * exp(-k^4 / (2 s1^4)) + + Parameters + ---------- + Ik + 1D radial intensity array (Nk,). Typically produced by + :meth:`calculate_radial_mean`. + kmin, kmax + k-range (in the same units as the internally constructed `k` grid) + used to build the low-k weighting mask. (Currently k is derived from + `self.qq` with a calibration factor.) + + Returns + ------- + bg : np.ndarray + Fitted background curve B(k), shape (Nk,). + f : np.ndarray + Background minus the constant offset, f(k) = B(k) - c, or functionally + similar to ⟨f⟩²(k) """ - raise NotImplementedError("plot_radial_var_norm is not implemented yet.") + + k = self.qq * 0.01488 + + int_mean = np.mean(Ik) + k2 = k**2 + + # initial guesses + const_bg = np.min(Ik) / int_mean + int0 = np.median(Ik) / int_mean - const_bg + sigma0 = np.mean(k) + p0 = [const_bg, int0, sigma0, int0, sigma0] + + dk = k[1] - k[0] + k_width = kmax - kmin + mask_low = ( + np.sin( + np.clip( + (k - kmin) / k_width, + 0, + 1, + ) + * np.pi + / 2.0, + ) + ** 2 + ) + # weighting function for fitting atomic scattering factors + weights_fit = np.divide( + 1, + mask_low, + where=mask_low > 1e-4, + ) + weights_fit[mask_low <= 1e-4] = np.inf + # Scale weighting to favour high k values + weights_fit *= k[-1] - 0.9 * k + dk + + # bounds + lb = [0, 0, 0, 0, 0] + ub = [np.inf, np.inf, np.inf, np.inf, np.inf] + + # fit normalized data + kwargs = dict(sigma=weights_fit, p0=p0, bounds=(lb, ub), xtol=1e-8, maxfev=10000) + + coefs, pcov = curve_fit(self._scattering_model, k2, Ik / int_mean, **kwargs) + + # rescale back to original intensity units (same as script) + coefs = np.array(coefs, float) + coefs[0] *= int_mean + coefs[1] *= int_mean + coefs[3] *= int_mean + + bg = self._scattering_model(k2, *coefs) + f = bg - coefs[0] # "form factor" without constant offset, like the script + + return bg, f def calculate_pair_dist_function( self, @@ -266,61 +647,684 @@ def calculate_pair_dist_function( r_min: float = 0.0, r_max: float = 20.0, r_step: float = 0.02, - damp_origin_fluctuations: bool = True, - enforce_positivity: bool = True, + mask_realspace: NDArray | None = None, + calculate_pdf: bool = False, density: float | None = None, - plot_background_fits: bool = False, - plot_sf_estimate: bool = False, - plot_reduced_pdf: bool = True, - plot_pdf: bool = False, - figsize: tuple[float, float] = (8, 4), - maxfev: int | None = None, + damp_origin_oscillations: bool = False, + set_pdf_positive: bool = False, returnval: bool = False, + ): + """ + Calculate the (reduced) pair distribution function from a 4D-STEM dataset. + + This routine: + * Computes the radial mean intensity I(k) from self.polar (optionally + restricted to a real-space mask). + * Fit a smooth background B(k) and associated f(k) using :meth:`fit_bg`. + * Estimates and subtracts a background from I(k). + * Constructs the reduced structure factor F(k) with optional low/highpass filtering. + * Apply a window in k (low-k sin^2 ramp × Lorch high-k taper) + * Compute the reduced PDF using a discrete sine transform: + G(r) = sum_k sin(2π k r) * F_windowed(k) + * If `calculate_pdf=True`, g(r) is computed from G(r) using: + g(r) = 1 + G(r) / (4π r ρ0) + with ρ0 either provided by the user (`density`) or estimated via + :meth:`estimate_density`. + + The computed quantities are also stored on the instance as: + * self.radial_mean – radial mean intensity I(k) (via calculate_radial_mean) + * self.bg – background bg(k) + * self.Sk – structure factor (computed as 1 + (Ik - bg)/f) + * self.Fk – unwindowed reduced structure function F(k) + * self.Fk_masked – windowed reduced structure function F(k) + * self.r – r grid (in angstroms) + * self.reduced_pdf – reduced PDF G(r) + * self.pdf – PDF g(r) (if computed) + + Parameters + ---------- + k_min : float, optional + Minimum k (Å⁻¹) to use when building masks and transforms. If None, + `self.kmin` is set to `k.min()`. + k_max : float or None, optional + Maximum k (Å⁻¹) to use when building masks and transforms. If None, + `self.kmax` is set to `k.max()`. + k_width : float, optional + Width parameter (in Å⁻¹) intended for edge masks. Note: in the current implementation + this parameter is not yet used as a true "width"; the code uses `k_width = kmax-kmin`. + k_lowpass : float or None, optional + If provided and > 0, applies a low-pass Gaussian filter to F(k) with + sigma = k_lowpass / dk, where dk is the k-grid spacing. + k_highpass : float or None, optional + If provided and > 0, constructs a low-pass filtered copy of F(k) with + sigma = k_highpass / dk and subtracts it from F(k), effectively + applying a high-pass filter. + r_min : float, optional + Minimum r (Å) for the real-space grid used to compute G(r). + r_max : float, optional + Maximum r (Å) for the real-space grid used to compute G(r). + r_step : float, optional + Step size in r (Å) for the real-space grid. + mask_realspace : NDArray or None, optional + Real-space mask specifying which probe positions (rx, ry) to include. + Either: + * A boolean array of shape (rx, ry) where True means “include this + probe position”, or + * An array-like of shape (2, 2) giving two opposite (rx, ry) corner + points that define a rectangular region of interest. + If None, all probe positions are used. + calculate_pdf + If True, compute g(r) and store it to `self.pdf`. + density + If provided, use this number density (atoms/Å^3) when computing g(r). + If None and `calculate_pdf=True`, density is estimated using :meth:`estimate_density`. + damp_origin_oscillations + If True, compute a density correction and replace the stored F(k)/G(r) with the + corrected versions returned by :meth:`estimate_density`. + set_pdf_positive + If True, sets negative values to 0. + returnval : bool, optional + If True, the function returns (r, G(r), g(r)). If + False, no numerical results are returned (but attributes on `self` + are still updated). + + + Returns + ------- + results : list[np.ndarray] or None + If `returnval=True`, returns [r, reduced_pdf, pdf] where: + - r is the real-space grid (Nr,) + - reduced_pdf is G(r) (Nr,) + - pdf is g(r) (Nr,) or None if `calculate_pdf=False` + Otherwise returns None. + """ + k_width = np.array(k_width) + if k_width.size == 1: + k_width = k_width * np.ones(2) + + # BUG: make calibration automatic + k = self.qq * 0.01488 + dk = k[1] - k[0] + + self.kmax = k_max if k_max is not None else k.max() + self.kmin = k_min if k_min is not None else k.min() + # BUG: implement k_width properly + k_width = self.kmax - self.kmin + + mask_bool = self._get_mask_bool(mask_realspace) + + Ik = self.calculate_radial_mean(mask_realspace=mask_bool, returnval=True) + + bg, f = self.fit_bg(Ik, self.kmin, self.kmax) + + Fk = (Ik - bg) * k / f + + # band pass filtering + if ( + k_lowpass is not None + and k_lowpass > 0.0 + and k_highpass is not None + and k_highpass > 0.0 + ): + if k_highpass > k_lowpass: + raise ValueError( + "Invalid band-pass parameters: k_highpass > k_lowpass. " + "Gaussian band-pass filtering requires k_highpass < k_lowpass " + "because these parameters are smoothing widths." + ) + Fk_low = gaussian_filter1d(Fk, sigma=k_lowpass / dk, mode="nearest") + Fk_high = gaussian_filter1d(Fk, sigma=k_highpass / dk, mode="nearest") + Fk = Fk_high - Fk_low + elif k_lowpass is not None and k_lowpass > 0.0: + Fk = gaussian_filter1d(Fk, sigma=k_lowpass / dk, mode="nearest") + elif k_highpass is not None and k_highpass > 0.0: + Fk_low = gaussian_filter1d(Fk, sigma=k_highpass / dk, mode="nearest") + Fk = Fk - Fk_low + + # Apply wk to F(Q) and rescale + wk = self._lorch_window(k, self.kmin, self.kmax) + Fk_win = Fk * wk * 2 * np.pi + + r = np.arange(r_min, r_max, r_step) + ra, ka = np.meshgrid(r, k) + # incorrectly scaled in py4dstem , should include 2pi factor in dk and Fk like below + reduced_pdf = ( + (2 / np.pi) + * dk + * 2 + * np.pi + * np.sum( + np.sin(2 * np.pi * ra * ka) * Fk_win[:, None], + axis=0, + ) + ) + reduced_pdf[0] = 0 # physically must be at 0 when r = 0 + + self.Ik = Ik + self.bg = bg + self.Fk = Fk * 2 * np.pi + self.Fk_masked = Fk_win + self.r = r + self.reduced_pdf = reduced_pdf + + denscorr = None + if damp_origin_oscillations or (calculate_pdf and density is None): + self.Sk = np.ones_like(k, dtype=float) + mask = k > 0 + self.Sk[mask] = 1.0 + (Fk[mask] / k[mask]) + self.Sk[~mask] = 1.0 # or np.nan, depending on preference + + denscorr = self.estimate_density( + max_iter=20, + tol_percent=1e-1, + ) + + if damp_origin_oscillations: + self.Fk_damped = denscorr[1] + self.reduced_pdf_damped = denscorr[2] + else: + self.reduced_pdf_damped = self.reduced_pdf + + if returnval: + Gr = getattr(self, "reduced_pdf_damped", None) + if Gr is None: + Gr = self.reduced_pdf + results = [self.r, Gr] + + # option to return pdf also using the density calculation method + # from Yoshimoto and Omote, 2022. + if calculate_pdf: + if density is None: + rho0 = denscorr[0] + # print(f"Estimated density: rho0 = {rho0:.4f} atoms / ų") + else: + print(f"Using provided density rho0 = {density:.4f} atoms / Angstrom^3") + rho0 = density + + mask = r > 0 + pdf = np.ones_like(self.reduced_pdf_damped) + + pdf[mask] = 1 + self.reduced_pdf_damped[mask] / (4 * np.pi * r[mask] * rho0) + pdf[~mask] = 0.0 + + if set_pdf_positive: + pdf = np.maximum(pdf, 0.0) + + self.pdf = pdf + + if returnval: + results.append(self.pdf) + + if returnval: + return results + else: + return + + def estimate_density( + self, + max_iter: int = 20, + tol_percent: float = 1e-4, + ) -> Tuple[float, np.ndarray, np.ndarray, np.ndarray]: + """ + Estimate number density rho0 (atoms/Å^3) and compute a corrected G(r). + + This method implements an iterative Q-space density estimation by + Yoshimoto & Omote (2022). It uses the structure factor `self.Sk` and + the reduced PDF `self.reduced_pdf` to iteratively update rho0 and a + corrected S(k) so that the implied G(r) is more physically consistent + at low r. + + This method requires that :meth:`calculate_pair_dist_function` has already + been run, because it depends on `self.Sk`, `self.reduced_pdf`, `self.r`, + and the k-window bounds (`self.kmin`, `self.kmax`). + + Parameters + ---------- + max_iter : int, optional + Maximum number of Q-space iterations. + tol_percent : float, optional + Convergence threshold on the relative change in rho0 (in %), + as defined in Eq. (12) of Yoshimoto & Omote (2022). + + Returns + ------- + rho0 : float + Estimated microscopic number density (atoms/Å^3). + Fk_win_damped : np.ndarray + Windowed corrected reduced structure function used for the transform. + G_cor : np.ndarray + Reduced PDF G(r) with dampened oscillations near origin. + """ + if self.Sk is None or self.reduced_pdf is None or self.r is None: + raise RuntimeError("Run calculate_pair_dist_function() before estimate_density().") + + # BUG: make calibration automatic + k = self.qq * 0.01488 # convert from 1/Angstrom to Angstrom^-1 + dk = k[1] - k[0] + k_fit_mask = k >= self.kmin + k_fit = k[k_fit_mask] + ra, ka = np.meshgrid(self.r, k) + + r_cut = 0.8 # Angstrom + mask_search = self.r >= r_cut + r_search = self.r[mask_search] + G_search = self.reduced_pdf[mask_search] + + # find primary peak + ind_max = np.argmax(G_search) + r_max = r_search[ind_max] + + # find first local minimum to the left of r_peak + left = self.r < r_max + if not np.any(left): + # fallback: if peak is immediately at cutoff, just use cutoff as rmin + rmin = r_cut + else: + r_left = self.r[left] + G_left = self.reduced_pdf[left] + + mins = np.where((G_left[1:-1] < G_left[:-2]) & (G_left[1:-1] < G_left[2:]))[0] + 1 + # minimum closest to the peak, else global min in left interval + rmin = r_left[mins[-1]] if mins.size else r_left[np.argmin(G_left)] + + # restrict r to [0, rmin] for alpha/beta integrals + r_mask = (self.r >= 0.0) & (self.r <= rmin) + r_short = self.r[r_mask] + G_short = self.reduced_pdf[r_mask] + + # iterative refinement of rho0 and S(k) + rho0_prev = None + Sk_cor = self.Sk.copy() + G_cor = self.reduced_pdf.copy() + + # use current G(r) (from Sk_cor) in beta(Q) + G_beta = G_short + k_fit = k_fit * 2 * np.pi + for j in range(max_iter): + if j > 0: + G_beta = G_cor[r_mask] + + k2d_fit, r2d_fit = np.meshgrid(k_fit, r_short, indexing="ij") + alpha, beta = self._compute_alpha_beta(k2d_fit, r2d_fit, G_beta, r_short) + rho0 = np.sum(alpha * beta) / np.sum(alpha**2) + + if rho0_prev is not None: + Rj = np.sqrt(((rho0_prev - rho0) ** 2) / (rho0**2)) * 100.0 + if Rj < tol_percent: + # print( + # f"Converged after {j} iterations: rho0 = {rho0:.4f} atoms / ų, Rj = {Rj:.4f}%" + # ) + break + + # update S_cor(Q) + Sk_cor[k_fit_mask] = Sk_cor[k_fit_mask] - beta + rho0 * alpha + Fk_cor = k * (Sk_cor - 1.0) + + wk = self._lorch_window(k, self.kmin, self.kmax) + + Fk_win_damped = Fk_cor * wk * 2 * np.pi + + G_cor = ( + (2.0 / np.pi) + * dk + * 2 + * np.pi + * np.sum(np.sin(2 * np.pi * ka * ra) * Fk_win_damped[:, None], axis=0) + ) + G_cor[0] = 0.0 + + rho0_prev = rho0 + + return rho0, Fk_win_damped, G_cor + + # ------------------------------------------------------------------ + # Plotting functions + # ------------------------------------------------------------------ + + PlotName = Literal[ + "radial_mean", + "background", + "reduced_sf", + "reduced_pdf", + "pdf", + ] + + from typing import Optional, Tuple + + def _apply_xrange( + self, + x: NDArray, + y: NDArray, + xmin: float | None, + xmax: float | None, + ) -> tuple[NDArray, NDArray]: + if xmin is None and xmax is None: + return x, y + xmin_eff = x.min() if xmin is None else xmin + xmax_eff = x.max() if xmax is None else xmax + if xmax_eff <= xmin_eff: + raise ValueError(f"xmax must be > xmin (got xmin={xmin_eff}, xmax={xmax_eff}).") + m = (x >= xmin_eff) & (x <= xmax_eff) + # avoid empty plots + if not np.any(m): + raise ValueError("Requested plot range contains no data.") + return x[m], y[m] + + def plot_pdf_results( + self, + which: Iterable[PlotName] = ("reduced_pdf",), + *, + qmin: float | None = None, + qmax: float | None = None, + rmin: float | None = None, + rmax: float | None = None, + figsize: tuple[float, float] = (8, 4), + returnfigs: bool = False, + ): + """ + Convenience plotting dispatcher. + + Examples + -------- + pdfc.calculate_pair_dist_function(...) + pdfc.plot(["radial_mean", "background", "reduced_pdf"]) + """ + mapping = { + "radial_mean": self.plot_radial_mean, + "background_fits": self.plot_background_fits, + "reduced_sf": self.plot_reduced_sf, + "reduced_pdf": self.plot_reduced_pdf, + "pdf": self.plot_pdf, + "oscillation_damping": self.plot_oscillation_damping, + } + + figs = [] + for name in which: + if name not in mapping: + raise ValueError(f"Unknown plot '{name}'. Options: {tuple(mapping)}") + fig = mapping[name]( + qmin=qmin, qmax=qmax, rmin=rmin, rmax=rmax, figsize=figsize, returnfig=returnfigs + ) + if returnfigs: + figs.append(fig) + + return figs if returnfigs else None + + def _auto_ylim_after_direct_beam_trough(self, y, *, scale=2.0, smooth_sigma=2.0): + y = np.asarray(y, dtype=float) + if y.size < 10: + return None + + # direct beam peak is usually the first big max; assume it's at/near index 0 + # find first local minimum after index 0 + dy = np.diff(y) + mins = np.where((dy[:-1] < 0) & (dy[1:] > 0))[0] + 1 + + if mins.size == 0: + # fallback: ignore first 5% if we can't find a trough + start = max(1, int(0.05 * y.size)) + else: + start = int(mins[0]) + + y_use = y[start:] + y_use = y_use[np.isfinite(y_use)] + if y_use.size == 0: + return None + + ymax = np.max(y_use) + if not np.isfinite(ymax) or ymax <= 0: + return None + + return (0.0, scale * ymax) + + def plot_radial_mean( + self, + qmin: float | None = None, + qmax: float | None = None, + rmin: float | None = None, # accepted for dispatcher compatibility, unused + rmax: float | None = None, # accepted for dispatcher compatibility, unused + figsize: tuple[float, float] = (8, 4), returnfig: bool = False, ): """ - Stub for pair distribution function (PDF) calculation from radial statistics. + Plotting radial mean intensity vs scattering vector. + """ + + if self.radial_mean is None: + raise RuntimeError("Radial mean intensity has not been calculated yet.") + + x = np.asarray(self.qq * 0.01488) + y = np.asarray(self.radial_mean) + x, y = self._apply_xrange(x, y, qmin, qmax) - Intended to estimate S(k), background, and transform to real-space g(r)/G(r). + fig, ax = plt.subplots(figsize=figsize) + ax.plot(x, y, label="Radial Mean Intensity I(k)") + ax.set_xlabel("Scattering Vector q (1/Å)") + ax.set_ylabel("Intensity (a.u.)") + ax.set_title("Radial Mean Intensity vs Scattering Vector") + ax.legend() + ylim = self._auto_ylim_after_direct_beam_trough(self.radial_mean, scale=2.0) + if ylim is not None: + ax.set_ylim(*ylim) + plt.tight_layout() + + if returnfig: + return fig + else: + plt.show() + + def plot_radial_var_norm( + self, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): """ - raise NotImplementedError("calculate_pair_dist_function is not implemented yet.") + Stub for plotting normalized radial variance vs scattering vector. + """ + raise NotImplementedError("plot_radial_var_norm is not implemented yet.") def plot_background_fits( self, + qmin: float | None = None, + qmax: float | None = None, + rmin: float | None = None, # accepted for dispatcher compatibility, unused + rmax: float | None = None, # accepted for dispatcher compatibility, unused figsize: tuple[float, float] = (8, 4), returnfig: bool = False, ): """ - Stub for plotting background fit vs radial mean intensity. + Plotting background fit vs radial mean intensity. """ - raise NotImplementedError("plot_background_fits is not implemented yet.") + if self.Ik is None or self.bg is None: + raise RuntimeError("Radial mean intensity or background has not been calculated yet.") + + x = np.asarray(self.qq * 0.01488) + y1 = np.asarray(self.radial_mean) + x, y1 = self._apply_xrange(x, y1, qmin, qmax) + x = np.asarray(self.qq * 0.01488) + y2 = np.asarray(self.bg) + x, y2 = self._apply_xrange(x, y2, qmin, qmax) + + fig, ax = plt.subplots(figsize=figsize) + ax.plot(x, y1, label="Radial Mean Intensity I(k)") + ax.plot(x, y2, label="Background B(k)", linestyle="--") + ax.set_xlabel("Scattering Vector q (1/Å)") + ax.set_ylabel("Intensity (a.u.)") + ax.set_title("Radial Mean Intensity and Background Fit") + ax.legend() + plt.tight_layout() + ylim = self._auto_ylim_after_direct_beam_trough(self.radial_mean, scale=2.0) + if ylim is not None: + ax.set_ylim(*ylim) + + if returnfig: + return fig + else: + plt.show() - def plot_sf_estimate( + def plot_reduced_sf( self, + qmin: float | None = None, + qmax: float | None = None, + rmin: float | None = None, # accepted for dispatcher compatibility, unused + rmax: float | None = None, # accepted for dispatcher compatibility, unused figsize: tuple[float, float] = (8, 4), returnfig: bool = False, ): """ - Stub for plotting reduced structure factor S(k). + Plotting reduced structure factor F(k). """ - raise NotImplementedError("plot_sf_estimate is not implemented yet.") + if self.Fk_masked is None: + raise RuntimeError("Reduced structure factor F(k) has not been calculated yet.") + + Fk = getattr(self, "Fk_damped", None) + if Fk is None: + Fk = self.Fk_masked + + x = np.asarray(self.qq * 0.01488) + y = np.asarray(Fk) + x, y = self._apply_xrange(x, y, qmin, qmax) + + fig, ax = plt.subplots(figsize=figsize) + ax.plot(x, y, label="Reduced Structure Factor F(k)") + ax.set_xlabel("Scattering Vector q (1/Å)") + ax.set_ylabel("Reduced Structure Factor F(k)") + plt.tight_layout() + + if returnfig: + return fig + else: + plt.show() def plot_reduced_pdf( self, + qmin: float | None = None, # accepted for dispatcher compatibility, unused + qmax: float | None = None, # accepted for dispatcher compatibility, unused + rmin: float | None = None, + rmax: float | None = None, + padding_frac: float = 0.1, figsize: tuple[float, float] = (8, 4), returnfig: bool = False, ): """ - Stub for plotting reduced PDF g(r). + Plotting reduced PDF g(r). """ - raise NotImplementedError("plot_reduced_pdf is not implemented yet.") + if self.reduced_pdf is None: + raise RuntimeError("Reduced PDF has not been calculated yet.") + Gr = getattr(self, "reduced_pdf_damped", None) + if Gr is None: + Gr = self.reduced_pdf + + x = np.asarray(self.r) + y = np.asarray(Gr) + x, y = self._apply_xrange(x, y, qmin, qmax) + + # Find radial value of primary peak and trough for y-limits + ind_max = np.argmax(y) + y_max = y[ind_max] + + ind_min = np.argmin(y) + y_min = y[ind_min] + yrange = y_max - y_min + pad = padding_frac * yrange + + fig, ax = plt.subplots(figsize=figsize) + ax.plot(x, y, label="Reduced Pair Distribution Function G(r)") + ax.set_xlabel("Radial Distance r (Å)") + ax.set_ylabel("Reduced Pair Distribution Function G(r)") + ax.set_ylim(y_min - pad, y_max + pad) + plt.tight_layout() + + if returnfig: + return fig + else: + plt.show() def plot_pdf( self, + qmin: float | None = None, # accepted for dispatcher compatibility, unused + qmax: float | None = None, # accepted for dispatcher compatibility, unused + rmin: float | None = None, + rmax: float | None = None, + padding_frac: float = 0.1, figsize: tuple[float, float] = (8, 4), returnfig: bool = False, ): """ - Stub for plotting full PDF G(r). + Plotting pair distribution function g(r). """ - raise NotImplementedError("plot_pdf is not implemented yet.") + if self.reduced_pdf is None or self.pdf is None: + raise RuntimeError("Reduced PDF or PDF has not been calculated yet.") + + x = np.asarray(self.r) + y = np.asarray(self.pdf) + x, y = self._apply_xrange(x, y, qmin, qmax) + + # Find radial value of primary peak + ind_max = np.argmax(y) + y_max = y[ind_max] + + ind_min = np.argmin(y) + y_min = y[ind_min] + + yrange = y_max - y_min + pad = padding_frac * yrange + + fig, ax = plt.subplots(figsize=figsize) + ax.plot(x, y, label="Pair Distribution Function g(r)") + ax.set_xlabel("Radial Distance r (Å)") + ax.set_ylabel("Pair Distribution Function g(r)") + ax.set_ylim(y_min - pad, y_max + pad) + plt.tight_layout() + + if returnfig: + return fig + else: + plt.show() + + def plot_oscillation_damping( + self, + qmin: float | None = None, # accepted for dispatcher compatibility, unused + qmax: float | None = None, # accepted for dispatcher compatibility, unused + rmin: float | None = None, + rmax: float | None = None, + padding_frac: float = 0.1, + figsize: tuple[float, float] = (8, 4), + returnfig: bool = False, + ): + k = np.asarray(self.qq * 0.1488) + + fig, axes = plt.subplots(2, 2, figsize=figsize) + + # F(k) + axS_top = axes[0, 0] + axS_res = axes[1, 0] + axS_top.plot(k, self.Fk_masked, label="F_obs(k)", color="gray") + axS_top.plot(k, self.Fk_damped, label="F_cor(k)", color="red") + axS_top.set_xlabel("k (Å$^{-1}$)") + axS_top.set_ylabel("F(k)") + axS_top.legend() + + axS_res.plot(k, self.Fk_damped - self.Fk_masked, color="blue") + axS_res.set_xlabel("k (Å$^{-1}$)") + axS_res.set_ylabel("F_cor - F_obs") + + # G(r) + axG_top = axes[0, 1] + axG_res = axes[1, 1] + axG_top.plot(self.r, self.reduced_pdf, label="G_obs(r)", color="gray") + axG_top.plot(self.r, self.reduced_pdf_damped, label="G_cor(r)", color="red") + axG_top.set_xlabel("r (Å)") + axG_top.set_ylabel("G(r)") + axG_top.legend() + + axG_res.plot(self.r, self.reduced_pdf_damped - self.reduced_pdf, color="blue") + axG_res.set_xlabel("r (Å)") + axG_res.set_ylabel("G_cor - G_obs") + + fig.tight_layout() + + if returnfig: + return fig + else: + plt.show() diff --git a/src/quantem/diffraction/polar_new.py b/src/quantem/diffraction/polar_new.py deleted file mode 100644 index b25d3f1b..00000000 --- a/src/quantem/diffraction/polar_new.py +++ /dev/null @@ -1,1195 +0,0 @@ -from __future__ import annotations - -import json -from collections.abc import Sequence -from pathlib import Path -from typing import Any, Iterable, List, Tuple, Union - -import matplotlib.pyplot as plt -import numpy as np -from numpy.typing import NDArray -from scipy.ndimage import gaussian_filter - -from quantem.core.datastructures.dataset2d import Dataset2d -from quantem.core.datastructures.dataset3d import Dataset3d -from quantem.core.datastructures.dataset4dstem import Dataset4dstem -from quantem.core.datastructures.polar4dstem import Polar4dstem -from quantem.core.io.serialize import AutoSerialize -from quantem.core.utils.validators import ensure_valid_array - -KIRKLAND_PARAMS_PATH = Path(__file__).with_name("kirkland_params.json") - - -class RDF_new(AutoSerialize): - """ - Radial distribution / fluctuation electron microscopy analysis helper. - - This class wraps a 4D-STEM (or 2D diffraction) dataset and stores a - polar-transformed representation as a Polar4dstem instance in `self.polar`. - Analysis methods (radial statistics, PDF, FEM, clustering, etc.) are - provided as stubs for now and will be implemented in future revisions. - """ - - _token = object() - - def __init__( - self, - polar: Polar4dstem, - input_data: Any | None = None, - _token: object | None = None, - ): - if _token is not self._token: - raise RuntimeError( - "Use RadialDistributionFunction.from_data() to instantiate this class." - ) - - super().__init__() - self.polar = polar - self.input_data = input_data - - # Placeholders for analysis results (to be populated by future methods) - self.radial_mean: NDArray | None = None - self.radial_var: NDArray | None = None - self.radial_var_norm: NDArray | None = None - - self.pdf_r: NDArray | None = None - self.pdf_reduced: NDArray | None = None - self.pdf: NDArray | None = None - - self.Sk: NDArray | None = None - self.fk: NDArray | None = None - self.bg: NDArray | None = None - self.offset: float | None = None - self.Sk_mask: NDArray | None = None - - # ------------------------------------------------------------------ - # Constructors - # ------------------------------------------------------------------ - @classmethod - def from_data( - cls, - data: Union[NDArray, Dataset2d, Dataset3d, Dataset4dstem, Polar4dstem], - *, - origin_row: float | None = None, - origin_col: float | None = None, - ellipse_params: tuple[float, float, float] | None = None, - num_annular_bins: int = 180, - radial_min: float = 0.0, - radial_max: float | None = None, - radial_step: float = 1.0, - two_fold_rotation_symmetry: bool = False, - ): - """ - -> "RadialDistributionFunction" - Create a RadialDistributionFunction object from various input types. - - Parameters - ---------- - data - Supported inputs: - - 2D numpy array (single diffraction pattern) - - 4D numpy array (scan_y, scan_x, ky, kx) - - Dataset2d - - Dataset4dstem - - Polar4dstem - origin_row, origin_col - Diffraction-space origin (in pixels). If None, defaults to the - central pixel of the diffraction pattern. - Other parameters - Passed through to Dataset4dstem.polar_transform when needed. - """ - # Polar input: use directly - if isinstance(data, Polar4dstem): - polar = data - return cls(polar=polar, input_data=data, _token=cls._token) - - # Dataset4dstem input: polar-transform it - if isinstance(data, Dataset4dstem): - scan_y, scan_x, ny, nx = data.array.shape - if origin_row is None: - origin_row = (ny - 1) / 2.0 - if origin_col is None: - origin_col = (nx - 1) / 2.0 - - polar = data.polar_transform( - origin_row=origin_row, - origin_col=origin_col, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - ) - return cls(polar=polar, input_data=data, _token=cls._token) - - # Dataset2d input: wrap as a trivial 4D-STEM (1x1 scan) then polar-transform - if isinstance(data, Dataset2d): - arr2d = data.array - if arr2d.ndim != 2: - raise ValueError("Dataset2d for RDF must be 2D.") - arr4 = arr2d[None, None, ...] # (1, 1, ky, kx) - - ds4 = Dataset4dstem.from_array( - array=arr4, - name=f"{data.name}_as4dstem" - if getattr(data, "name", None) - else "rdf_4dstem_from_2d", - origin=np.concatenate( - [np.zeros(2, dtype=float), np.asarray(data.origin, dtype=float)] - ), - sampling=np.concatenate( - [np.ones(2, dtype=float), np.asarray(data.sampling, dtype=float)] - ), - units=["pixels", "pixels"] + list(data.units), - signal_units=data.signal_units, - ) - ny, nx = ds4.array.shape[-2:] - if origin_row is None: - origin_row = (ny - 1) / 2.0 - if origin_col is None: - origin_col = (nx - 1) / 2.0 - - polar = ds4.polar_transform( - origin_row=origin_row, - origin_col=origin_col, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - ) - return cls(polar=polar, input_data=data, _token=cls._token) - - # Dataset3d input: not yet specified how to interpret - if isinstance(data, Dataset3d): - raise NotImplementedError( - "RadialDistributionFunction.from_data does not yet support Dataset3d inputs." - ) - - # Numpy array input - arr = ensure_valid_array(data) - if arr.ndim == 2: - ds2 = Dataset2d.from_array(arr, name="rdf_input_2d") - return cls.from_data( - ds2, - origin_row=origin_row, - origin_col=origin_col, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - ) - elif arr.ndim == 4: - ds4 = Dataset4dstem.from_array(arr, name="rdf_input_4dstem") - return cls.from_data( - ds4, - origin_row=origin_row, - origin_col=origin_col, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - ) - else: - raise ValueError("RadialDistributionFunction.from_data only supports 2D or 4D arrays.") - - # ------------------------------------------------------------------ - # Convenience accessors - # ------------------------------------------------------------------ - @property - def qq(self) -> Any: - """ - Scattering vector coordinate array along the radial dimension of `self.polar`, - in physical units (using Polar4dstem.sampling and origin). - """ - # Polar4dstem dims: (scan_y, scan_x, phi, r) - # radial axis is 3 - return self.polar.coords_units(3) - - @property - def radial_bins(self) -> Any: - """ - Radial bin centers in pixel units (convenience alias). - """ - return self.polar.coords(3) - - # ------------------------------------------------------------------ - # Analysis method stubs (py4DSTEM-style API) - # ------------------------------------------------------------------ - - # TODO: linting and docstrings - def calculate_radial_mean( - self, - mask_realspace: NDArray | None = None, - figsize: tuple[float, float] = (8, 4), - returnval: bool = False, - returnfig: bool = False, - ): - """ - Calculate the radial mean intensity from the Polar4dSTEM dataset. - - This performs an azimuthal integration over all angles at each k value. - The result is stored in ``self.radial_mean`` and can optionally be - returned, along with a figure of the radial mean intensity. - - Parameters - ---------- - mask_realspace : NDArray or None, optional - Boolean mask in real space used to select probe positions. - If ``None``, all probe positions are used. - figsize : tuple of float, optional - Figure size passed to ``plot_radial_mean`` when ``returnfig`` is True. - returnval : bool, optional - If True, return the computed radial mean array. - returnfig : bool, optional - If True, also return a figure object from ``plot_radial_mean``. - - Returns - ------- - NDArray or list or None - """ - - # init radial data array - if mask_realspace is None: - # calculate intensity over q-range for each probe position - radial_probe = self.polar.array.mean(axis=2) # axis 0: ry, 1: rx, 2: theta, 3: q - # average over all probe positions - self.radial_mean = np.mean(radial_probe, axis=(0, 1)) - - elif mask_realspace is not None: - masked_polar = self.polar.array[mask_realspace] # (N_valid, N_theta, N_k) - radial_probe = masked_polar.mean(axis=1) - # average over all probe positions, only those unmasked - self.radial_mean = radial_probe.mean(axis=0) - - if returnval: - results = self.radial_mean - else: - results = None if not returnfig else [] - - if returnfig: - fig = self.plot_radial_mean( - figsize=figsize, - returnfig=returnfig, - ) - results.append(fig) - - return results - - def compute_bg_constant_offset(self, Ik: np.ndarray, f2: np.ndarray) -> np.ndarray: - """ - Compute the background intensity B(k) as: - B(k) = N * f²(k) + C - - where: - - N is a scaling factor for inelastic + multiple scattering background - - C is a constant offset term - """ - # fit background parameters N and C - Ik_region = Ik[-50:] # high-k region for fitting, hardcoded for now - f2_region = f2[-50:] - - # least squares fitting to find best parameters - A = np.column_stack((f2_region, np.ones_like(f2_region))) - N, C = np.linalg.lstsq(A, Ik_region, rcond=None)[0] - - # this is monotonic background + constant offset - bg = N * f2 + C - - return bg - - def compute_bg_snip(self, Ik, k, m=25): - """Compute the background intensity B(k) using the SNIP algorithm, - as described in Liu et al. (2023, EDP2PDF), following Morháč et al. (1997). - - Parameters - ---------- - k : array_like - 1D array of scattering vector values (Q, q, or channel positions). - Only the length is used here; SNIP itself works in channel space. - intensity : array_like - 1D array y(i) of diffraction intensities (must be non-negative or - at least > -1 so that y+1 is positive). - m : int - Number of SNIP iterations. The paper recommends setting this to - about half of the major peak FWHM in *channels*. - smooth_window : int, optional - Window size for the pre-smoothing step. The paper uses 2n+1=7. - Set to None or 1 to disable smoothing. - use_savgol_like : bool, optional - If True and smooth_window==7, emulate the Savitzky–Golay-like - convolution used in the paper with hard-coded weights - (2, 3, 6, 7, 6, 3, 2) / sum. - If False, no external scipy dependency is assumed (still uses - that hard-coded kernel when smooth_window==7). - - Returns - ------- - baseline : ndarray - Estimated background b(i) from SNIP. - net_intensity : ndarray - Background-subtracted intensity y(i) - b(i).""" - - # add de-noising step? - - # twice log operators plus square-root operator - v = np.log(np.log(np.sqrt(Ik + 1.0) + 1.0) + 1.0) - - # set m to FWHM of the major peak in the future - # for now, clamp m so the window doesn't exceed half the spectrum - m = max(1, min(m, len(Ik) // 2 - 1)) - - # snip iterations - for p in range(1, m + 1): - # get channels shifted by p - left = np.empty_like(v) - left[p:] = v[:-p] - right = np.empty_like(v) - right[:-p] = v[p:] - # leave boundary edge cases uunshifted - left[:p] = v[:p] - right[-p:] = v[-p:] - - vp = (left + right) / 2 - v = np.minimum(v, vp) - - # inverse lsr - t = np.exp(v) - bg = (np.exp(t - 1.0) - 1.0) ** 2 - 1.0 - bg = np.clip(bg, 0.0, None) - - # #show bg fit - # #TODO: make plotting optional - # plt.figure() - # plt.plot(Ik, label="Original Intensity") - # plt.plot(bg, label=f"SNIP Background, m={m}") - # plt.ylim(0, 0.0003) - # plt.legend() - # plt.xlabel("k") - # plt.ylabel("Intensity") - # plt.title("SNIP Background Estimation") - # plt.show() - - return bg - - def get_atomic_scattering_factors( - self, - elements: Sequence[str], - atomic_frac: Sequence[float], - k2_values: Iterable[float], - ) -> Tuple[np.ndarray, np.ndarray]: - """ - Retrieve atomic scattering factors for specified elements. - - Parameters - ---------- - elements : Sequence[str] - List of element symbols (e.g., ["Si", "O"]). - atomic_frac : Sequence[float] - Atomic fractions for each element in `elements`. Must have the same - length as `elements`. The values will be converted to a NumPy array - of dtype float. - k2_values : Iterable[float] - Squared scattering vector magnitude values (k^2) at which the - scattering factors are evaluated. - - Returns - ------- - f2 : np.ndarray - Weighted sum of squared atomic scattering factors: - f2(k^2) = Σ_i x_i * f_i(k^2)^2 - where x_i is the atomic fraction of element i. - f_2 : np.ndarray - Square of the weighted sum of atomic scattering factors: - f_2(k^2) = (Σ_i x_i * f_i(k^2))^2 - """ - # initialize array to hold f values - atomic_frac = np.asarray(atomic_frac, dtype=float) - n_elements = len(elements) - k2_array = np.asarray(k2_values, dtype=float) - len_k = len(k2_array) - - f = np.zeros((n_elements, len_k), dtype=float) - - # load Kirkland parameters from JSON - with KIRKLAND_PARAMS_PATH.open(encoding="utf-8") as file: - kirkland_params: dict[str, dict[str, list[float]]] = json.load(file) - - for i, element in enumerate(elements): - try: - params = kirkland_params[element] - except KeyError: - raise ValueError(f"Element {element} not found in Kirkland parameters table.") - - a = np.asarray(params["a"], float) - b = np.asarray(params["b"], float) - c = np.asarray(params["c"], float) - d = np.asarray(params["d"], float) - - # Lorentzian and Gaussian terms - l_term = (a[:, None] / (k2_array[None, :] + b[:, None])).sum( - axis=0 - ) # a[:, None] and b[:, None] → shape (3, 1) - g_term = (c[:, None] * np.exp(-d[:, None] * k2_array[None, :])).sum( - axis=0 - ) # k2_array[None, :] → shape (1, len_k) - - f[i, :] = l_term + g_term - - f2 = (f**2 * atomic_frac[:, None]).sum(axis=0) - f_weighted = (f * atomic_frac[:, None]).sum(axis=0) - f_2 = f_weighted**2 - - return f2, f_2 - - def calculate_pair_dist_function( - self, - el: List[str], - atomic_frac: List[float], - k_min: float = 0.05, - k_max: float | None = None, - k_width: float = 0.25, - k_lowpass: float | None = None, - k_highpass: float | None = None, - r_min: float = 0.0, - r_max: float = 20.0, - r_step: float = 0.02, - mask_realspace: NDArray | None = None, - damp_origin_fluctuations: bool = True, - calculate_pdf: bool = True, - density: float | None = None, - plot_options: dict[str, bool] = { - "plot_radial_mean": False, - "plot_background_fits": False, - "plot_sf_estimate": False, - "plot_reduced_pdf": True, - "plot_pdf": False, - }, - figsize: tuple[float, float] = (8, 4), - returnval: bool = False, - returnfig: bool = False, - ): - """ - Calculate the (reduced) pair distribution function from a 4D-STEM dataset. - - This routine: - * Computes the radial mean intensity I(k) from self.polar (optionally - restricted to a real-space mask). - * Computes element-weighted elastic scattering factors ⟨f²⟩(k) and - ⟨f⟩²(k). - * Estimates and subtracts a background from I(k). - * Constructs the structure factor S(k) and reduced structure function - F(k) = k [S(k) - 1], with optional low-/high-pass filtering. - * Applies smooth edge masking in k-space. - * Performs a sine transform to obtain the reduced pair distribution - function G(r). - - The computed quantities are also stored on the instance as: - * self.Ik – radial mean intensity I(k) - * self.bg – background bg(k) - * self.Fk – reduced structure function F(k) - * self.pdf_r – r grid - * self.reduced_pdf – reduced PDF G(r) - - Parameters - ---------- - el : list of str - List of element symbols (e.g. ["Ta", "O"]) in the sample. - atomic_frac : list of float - Atomic fractions for each element in `el`. Must be the same length as - `el` and typically sum to 1.0. - k_min : float, optional - Minimum k (Å⁻¹) to use when building masks and transforms. If not - None, this value overrides the minimum of the k-grid derived from - `self.qq`. If None, `self.kmin` is set to `k.min()`. - k_max : float or None, optional - Maximum k (Å⁻¹) to use when building masks and transforms. If not - None, this value overrides the maximum of the k-grid derived from - `self.qq`. If None, `self.kmax` is set to `k.max()`. - k_width : float, optional - Width parameter (in Å⁻¹) controlling the smooth edge mask in k-space. - It enters the construction of `mask_low` and `mask_high`. - k_lowpass : float or None, optional - If provided and > 0, applies a low-pass Gaussian filter to S(k) with - sigma = k_lowpass / dk, where dk is the k-grid spacing. - k_highpass : float or None, optional - If provided and > 0, constructs a low-pass filtered copy of S(k) with - sigma = k_highpass / dk and subtracts it from S(k), effectively - applying a high-pass filter. - r_min : float, optional - Minimum r (Å) for the real-space grid used to compute G(r). - r_max : float, optional - Maximum r (Å) for the real-space grid used to compute G(r). - r_step : float, optional - Step size in r (Å) for the real-space grid. - mask_realspace : NDArray or None, optional - Real-space mask specifying which probe positions (rx, ry) to include. - Either: - * A boolean array of shape (rx, ry) where True means “include this - probe position”, or - * An array-like of shape (2, 2) giving two opposite (rx, ry) corner - points that define a rectangular region of interest. - If None, all probe positions are used. - plot_options : dict[str, bool] or None, optional - Dictionary of plotting flags: - - "plot_radial_mean" - - "plot_background_fits" - - "plot_sf_estimate" - - "plot_reduced_pdf" - - "plot_pdf" - In this method it is currently used only to decide whether to request - a figure from `calculate_radial_mean` via - `returnfig=plot_options["plot_radial_mean"]`. If None, a default - dictionary is created internally. - figsize : tuple[float, float], optional - Figure size passed to `calculate_radial_mean` (and potentially to - future plotting routines). - maxfev : int or None, optional - Maximum number of function evaluations for any internal fit routines. - Currently reserved for future use. - returnval : bool, optional - If True, the function returns a tuple `(pdf_r, reduced_pdf)`. If - False, no numerical results are returned (but attributes on `self` - are still updated). - returnfig : bool, optional - If True, this method may in future also return figure objects (e.g. - appended to the `results` list). At present, figure-generation code - is commented out and this flag has no effect beyond shaping the - structure of the returned `results` object. - - Returns - ------- - pdf_r : np.ndarray - Real-space r grid on which the reduced PDF is evaluated. - reduced_pdf : np.ndarray - Reduced pair distribution function G(r). - pdf : np.ndarray - Pair distribution function g(r). - - #TODO: add notes of density calculation for pdf and background calculation method - """ - k_width = np.array(k_width) - if k_width.size == 1: - k_width = k_width * np.ones(2) - - # BUG: make calibration automatic - k = self.qq * 0.01488 - dk = k[1] - k[0] - k2 = k**2 - - self.kmax = k_max if k_max is not None else k.max() - self.kmin = k_min if k_min is not None else k.min() - - # TODO: test - # this should be from avg, not sum! - mask_bool = None - if mask_realspace is not None: - rx, ry = self.polar.array.shape[:2] - mask_realspace = np.asarray(mask_realspace) - - # mask given as boolean array - if mask_realspace.dtype == bool and mask_realspace.shape == (rx, ry): - mask_bool = mask_realspace - - # mask given as list of corners - elif mask_realspace.shape == (2, 2): - (rx1, ry1), (rx2, ry2) = mask_realspace.astype(int) - rx_min, rx_max = sorted((rx1, rx2)) - ry_min, ry_max = sorted((ry1, ry2)) - - # vectorized bounds check - bad = (rx_min < 0) | (rx_max >= rx) | (ry_min < 0) | (ry_max >= ry) - if bad: - raise ValueError(f"Mask points outside valid range {(rx, ry)}") - - mask_bool = np.zeros((rx, ry), dtype=bool) - mask_bool[rx_min : rx_max + 1, ry_min : ry_max + 1] = True - else: - raise ValueError( - "mask_realspace must be boolean array or two opposite (rx, ry) corner points." - ) - - self.calculate_radial_mean( - mask_realspace=mask_bool, figsize=figsize, returnfig=plot_options["plot_radial_mean"] - ) - Ik = self.radial_mean - - # get and ^2 for elements and atomic frac - f2, f_2 = self.get_atomic_scattering_factors(el, atomic_frac, k2) - - # BUG: implement k_width properly - k_width = self.kmax - self.kmin - # Calculate structure factor mask - # mask_low = ( - # np.sin( - # np.clip( - # (k - self.kmin) / k_width, - # 0, - # 1, - # ) - # * np.pi - # / 2.0, - # ) - # ** 2 - # ) - # mask_high = ( - # np.sin( - # np.clip( - # (self.kmax - k) / k_width, - # 0, - # 1, - # ) - # * np.pi - # / 2.0, - # ) - # ** 2 - # ) - # mask = mask_low * mask_high - - bg = self.compute_bg_snip(Ik, k, m=25) - Ik_net = Ik - bg - - # scaling region (avoid direct beam, etc.) - k_scale_min = max(self.kmin, 1.25) - k_scale_max = self.kmax - mask_int = (k >= k_scale_min) & (k <= k_scale_max) - - k_int = k[mask_int] - Ik_int = np.clip(Ik_net[mask_int], 0.0, None) - f2_int = f2[mask_int] - - integral_Ik = np.trapz(Ik_int, k_int) - integral_f2 = np.trapz(f2_int, k_int) - - eta = integral_Ik / integral_f2 - print(f"Scaling factor eta = {eta:.4f}") - - f2_scaled = eta * f2 - f_2_scaled = eta * f_2 - - Sk = 1.0 + (Ik_net - f2_scaled) / f_2_scaled # back to intensity scaling - - # high and lowpass filtering - if k_lowpass is not None and k_lowpass > 0.0: - Sk = gaussian_filter(Sk, sigma=k_lowpass / dk, mode="nearest") - if k_highpass is not None and k_highpass > 0.0: - Sk_lowpass = gaussian_filter(Sk, sigma=k_highpass / dk, mode="nearest") - Sk -= Sk_lowpass - self.Sk_lowpass = Sk_lowpass - - Fk = 2 * np.pi * k * (Sk - 1) - - # high q taper - Q = 2.0 * np.pi * k # Q in 1/Å - Qmin = 2.0 * np.pi * self.kmin - Qmax = 2.0 * np.pi * self.kmax - - # Build Lorch window: w(Q) = sin(pi*Q/Qmax)/(pi*Q/Qmax) - window = np.zeros_like(Q) - inband = (Q >= Qmin) & (Q <= Qmax) - - x = Q[inband] / Qmax - # handle Q=0 safely (though inband excludes it if Qmin>0) - window[inband] = np.sin(np.pi * x) / (np.pi * x) - - # Apply window to F(Q) - FQ_win = Fk * window - - r = np.arange(r_min, r_max, r_step) - ra, ka = np.meshgrid(r, k) - # i think the np.sin kernel in py4dstem should not include the 2pi? - # or depending on k, need to ALSO add 2pi factor to dk - reduced_pdf = ( - (2 / np.pi) - * dk - * 2 - * np.pi - * np.sum( - np.sin(2 * np.pi * ra * ka) * FQ_win[:, None], - axis=0, - ) - ) - reduced_pdf[0] = 0 # physically must be at 0 when r = 0 - - self.Ik = Ik - self.bg = bg - self.Sk = Sk - self.Fk = Fk - self.Fk_masked = FQ_win - self.r = r - self.reduced_pdf = reduced_pdf - - # add option to return pdf also using the density calculation method - # from Yoshimoto and Omote, 2022. - - # BUG: for now - calculate_pdf = True - # rho0 = 0.05284 - if calculate_pdf: - if density is None: - rho0, Fk_cor, G_cor = self.estimate_density( - max_iter=20, tol_percent=1e-1, make_plots=True, Fk_masked=FQ_win - ) - print(f"Estimated density rho0 = {rho0:.4f} atoms / Angstrom^3") - else: - print(f"Using provided density rho0 = {density:.4f} atoms / Angstrom^3") - rho0 = density - pdf = 1 + (1 / (4 * np.pi * r * rho0)) * G_cor - pdf[0] = 0.0 # avoid singularity at r=0 - self.pdf = pdf - - self.Fk_masked = Fk_cor - self.r = r - self.reduced_pdf = G_cor - - # if returnfig and self.plot_options != {}: - # self.plot_functions() - - # if returnval: - # results = (self.r, self.reduced_pdf) - # else: - # results = None if not returnfig else [] - - # # handle mutable default for plot_options - # if plot_options is None: - # plot_options = { - # "plot_radial_mean": False, - # "plot_background_fits": False, - # "plot_sf_estimate": False, - # "plot_reduced_pdf": True, - # "plot_pdf": False, - # } - - # if returnfig and plot_options != {}: - # # fig = self.plot_radial_mean( - # # figsize=figsize, - # # returnfig=returnfig, - # # ) - # # results.append(fig) - - # return results - - # if returnval: - # results = (self.r, self.reduced_pdf) - return self.r, self.reduced_pdf, Fk, Sk, Ik, bg, k, Ik_net, FQ_win, self.pdf - - def compute_alpha_beta(self, Q2d, r2d, G_beta, r_1d): - Qsafe = np.where(Q2d == 0.0, 1e-12, Q2d) - alpha_int = -4 * np.pi * r2d * np.sin(Qsafe * r2d) / Qsafe - beta_int = G_beta[None, :] * np.sin(Qsafe * r2d) / Qsafe - alpha = np.trapz(alpha_int, x=r_1d, axis=1) - beta = np.trapz(beta_int, x=r_1d, axis=1) - return alpha, beta - - def estimate_density( - self, - max_iter: int = 1000, - tol_percent: float = 1e-4, - make_plots: bool = True, - Fk_masked: np.ndarray | None = None, - figsize: Tuple[float, float] = (8.0, 6.0), - ) -> Tuple[float, np.ndarray, np.ndarray, np.ndarray]: - """ - Estimate microscopic number density rho0 from S(k) using the - Yoshimoto & Omote (2022) Q-space iteration method, and return - corrected S(k) and G(r). - - Parameters - ---------- - k : ndarray, shape (Nk,) - Scattering vector k (Å⁻1). - Sk_obs : ndarray, shape (Nk,) - Observed structure factor S_obs(k). - r : ndarray, shape (Nr,) - Real-space grid for G(r) (Å). - max_iter : int, optional - Maximum number of Q-space iterations. - tol_percent : float, optional - Convergence threshold on the relative change in rho0 (in %), - as defined in Eq. (12) of Yoshimoto & Omote (2022). - make_plots : bool, optional - If True, plot S_obs vs S_cor and G_obs vs G_cor with residuals. - figsize : tuple, optional - Figure size for the plots. - - Returns - ------- - rho0 : float - Estimated microscopic number density (in the same units implied - by your S(k) normalization; typically atoms / Å^3). - Sk_cor : ndarray, shape (Nk,) - Corrected structure factor S_cor(k). - G_obs : ndarray, shape (Nr,) - Observed G_obs(r) computed from S_obs(k). - G_cor : ndarray, shape (Nr,) - Corrected G_cor(r) computed from S_cor(k). - """ - # BUG: make calibration automatic - k = self.qq * 0.01488 # convert from 1/Angstrom to Angstrom^-1 - dk = k[1] - k[0] - k_fit_mask = (k >= self.kmin) & ( - k <= self.kmax - ) # or drop <= self.kmax if you want full high-k - k_fit = k[k_fit_mask] - ra, ka = np.meshgrid(self.r, k) - - # ---- choose r1st ignoring r < r_art_cut ---- - r_art_cut = 1.5 # Angstrom, adjust as needed - mask_search = self.r >= r_art_cut - r_search = self.r[mask_search] - G_search = self.reduced_pdf[mask_search] # or whatever G array you're using in the loop - - # indices of local maxima in the search region (no smoothing) - peaks = np.where((G_search[1:-1] > G_search[:-2]) & (G_search[1:-1] > G_search[2:]))[0] + 1 - print(f"Found local maxima at r = {r_search[peaks]} Å") - if len(peaks) == 0: - raise RuntimeError( - f"No local maxima found for r >= r_art_cut={r_art_cut}. " - "Increase r_max, decrease r_art_cut, or check G(r)." - ) - - idx_peak = peaks[0] - r1st = r_search[idx_peak] - - # ---- find a local minimum to the left of r1st but still >= r_art_cut ---- - left = (self.r >= r_art_cut) & (self.r < r1st) - if not np.any(left): - # fallback: if peak is immediately at cutoff, just use cutoff as rmin - rmin = r_art_cut - else: - r_left = self.r[left] - G_left = self.reduced_pdf[left] - - mins = np.where((G_left[1:-1] < G_left[:-2]) & (G_left[1:-1] < G_left[2:]))[0] + 1 - if len(mins) == 0: - # fallback: use the global minimum on the left interval - rmin = r_left[np.argmin(G_left)] - else: - rmin = r_left[mins[-1]] # minimum closest to the peak - - print(f"Using rmin = {rmin:.3f} Å for density estimation.") - - # restrict r to [0, rmin] for alpha/beta integrals - r_mask = (self.r >= 0.0) & (self.r <= rmin) - r_short = self.r[r_mask] - G_short = self.reduced_pdf[r_mask] - - ra_short, ka_short = np.meshgrid(r_short, k) # shape (Nr_short, Nk) - - # iterative refinement of rho0 and S(k) - rho0_prev = None - Sk_cor = self.Sk.copy() - G_cor = self.reduced_pdf.copy() - - # use current G(r) (from Sk_cor) in beta(Q) - G_beta = G_short - # r_short = r_short * 2 * np.pi - k_fit = k_fit * 2 * np.pi - for j in range(max_iter): - if j > 0: - G_beta = G_cor[r_mask] - - # Q2d, r2d = np.meshgrid(k, r_short, indexing="ij") # (Nk, Nr_short) - # alpha, beta = self.compute_alpha_beta(Q2d, r2d, G_beta, r_short) - # # least-squares estimate of rho0 - # rho0 = np.sum(alpha * beta) / np.sum(alpha**2) - - # k-range used only for alpha/beta fit - k2d_fit, r2d_fit = np.meshgrid(k_fit, r_short, indexing="ij") # (Nk_fit, Nr_short) - - # IMPORTANT: do NOT rescale r_short in-place (remove r_short = r_short * 2*np.pi) - alpha, beta = self.compute_alpha_beta(k2d_fit, r2d_fit, G_beta, r_short) - - # rho0 fit only over the masked k-range - rho0 = np.sum(alpha * beta) / np.sum(alpha**2) - - if rho0_prev is not None: - Rj = np.sqrt(((rho0_prev - rho0) ** 2) / (rho0**2)) * 100.0 - if Rj < tol_percent: - print( - f"Converged after {j} iterations: rho0 = {rho0:.4f} atoms / ų, Rj = {Rj:.4f}%" - ) - break - - # update S_cor(Q) according to Eq. (8) - # Sk_cor = Sk_cor - beta + rho0 * alpha - Sk_cor[k_fit_mask] = Sk_cor[k_fit_mask] - beta + rho0 * alpha - Fk_cor = 2 * np.pi * k * (Sk_cor - 1.0) - - # low q taper - edge_frac_low = 0.1 # 10% of range at low-q - edge_width_low = edge_frac_low * (self.kmax - self.kmin) - - window = np.ones_like(k) - - # low-q edge (same as before) - low = (k >= self.kmin) & (k < self.kmin + edge_width_low) - t = (k[low] - self.kmin) / edge_width_low - window[low] = np.sin(0.5 * np.pi * t) ** 2 - - # outside [kmin, kmax] -> 0 - window[k < self.kmin] = 0.0 - window[k > self.kmax] = 0.0 - - # high q taper - Q = 2.0 * np.pi * k # Q in 1/Å - Qmin = 2.0 * np.pi * self.kmin - Qmax = 2.0 * np.pi * self.kmax - - # Build Lorch window: w(Q) = sin(pi*Q/Qmax)/(pi*Q/Qmax) - window = np.zeros_like(Q) - inband = (Q >= Qmin) & (Q <= Qmax) - - x = Q[inband] / Qmax - # handle Q=0 safely (though inband excludes it if Qmin>0) - window[inband] = np.sin(np.pi * x) / (np.pi * x) - - # Apply window to F(Q) - FQ_win = Fk_cor * window - - G_cor = ( - (2.0 / np.pi) - * dk - * 2 - * np.pi - * np.sum(np.sin(2 * np.pi * ka * ra) * FQ_win[:, None], axis=0) - ) - G_cor[0] = 0.0 # enforce G(0) = 0 - - rho0_prev = rho0 - - if make_plots and (j == 0): - fig, ax = plt.subplots(figsize=(7, 4)) - # ax.plot(k, alpha, label="alpha(k)") - ax.plot(k_fit, beta, label="beta(k)") - ax.plot(k_fit, rho0 * alpha, "--", label="rho0 * alpha(k)") - ax.set_xlabel("k (1/Å)") - ax.set_title(f"iter {j} (rho0={rho0:.4g})") - ax.legend() - plt.show() - - fig, ax = plt.subplots(figsize=(7, 4)) - # ax.plot(k, alpha, label="alpha(k)") - ax.plot(k_fit, beta, label="beta(k)") - ax.plot(k_fit, rho0 * alpha, "--", label="rho0 * alpha(k)") - ax.set_xlabel("k (1/Å)") - ax.set_title(f"iter {j} (rho0={rho0:.4g})") - ax.legend() - plt.show() - print(f"Total iterations: {j + 1}, Final rho0 = {rho0:.4f} atoms / ų") - - # --- Step 4: plotting (optional) --- - if make_plots: - fig, axes = plt.subplots(2, 2, figsize=figsize) - - # S(Q) - axS_top = axes[0, 0] - axS_res = axes[1, 0] - axS_top.plot(k, self.Fk_masked, label="F_obs(k)", color="gray") - axS_top.plot(k, FQ_win, label="F_cor(k)", color="red") - axS_top.set_xlabel("k (Å$^{-1}$)") - axS_top.set_ylabel("F(k)") - axS_top.legend() - - axS_res.plot(k, FQ_win - self.Fk_masked, color="blue") - axS_res.set_xlabel("k (Å$^{-1}$)") - axS_res.set_ylabel("F_cor - F_obs") - - # G(r) - axG_top = axes[0, 1] - axG_res = axes[1, 1] - axG_top.plot(self.r, self.reduced_pdf, label="G_obs(r)", color="gray") - axG_top.plot(self.r, G_cor, label="G_cor(r)", color="red") - # axG_top.plot(r_short, G_short, label="G_obs(r)", color="gray") - # axG_top.plot(r_short, G_beta, label="G_cor(r)", color="red") - axG_top.set_xlabel("r (Å)") - axG_top.set_ylabel("G(r)") - axG_top.legend() - - axG_res.plot(self.r, G_cor - self.reduced_pdf, color="blue") - axG_res.set_xlabel("r (Å)") - axG_res.set_ylabel("G_cor - G_obs") - - fig.tight_layout() - plt.show() - - return rho0, FQ_win, G_cor - - def plot_radial_mean( - self, - figsize: tuple[float, float] = (8, 4), - returnfig: bool = False, - ): - """ - Plotting radial mean intensity vs scattering vector. - """ - - if self.radial_mean is None: - raise RuntimeError("Radial mean intensity has not been calculated yet.") - - fig, ax = plt.subplots(figsize=figsize) - ax.plot(self.qq, self.radial_mean, label="Radial Mean Intensity I(k)") - ax.set_xlabel("Scattering Vector q (1/Å)") - ax.set_ylabel("Intensity (a.u.)") - ax.set_title("Radial Mean Intensity vs Scattering Vector") - ax.legend() - ax.tight_layout() - - if returnfig: - return fig - else: - plt.show() - - def plot_radial_var_norm( - self, - figsize: tuple[float, float] = (8, 4), - returnfig: bool = False, - ): - """ - Stub for plotting normalized radial variance vs scattering vector. - """ - raise NotImplementedError("plot_radial_var_norm is not implemented yet.") - - def plot_background_fits( - self, - figsize: tuple[float, float] = (8, 4), - returnfig: bool = False, - ): - """ - Plotting background fit vs radial mean intensity. - """ - if self.Ik is None or self.bg is None: - raise RuntimeError("Radial mean intensity or background has not been calculated yet.") - fig, ax = plt.subplots(figsize=figsize) - ax.plot(self.qq, self.Ik, label="Radial Mean Intensity I(k)") - ax.plot(self.qq, self.bg, label="Background B(k)", linestyle="--") - ax.set_xlabel("Scattering Vector q (1/Å)") - ax.set_ylabel("Intensity (a.u.)") - ax.set_title("Radial Mean Intensity and Background Fit") - ax.legend() - ax.tight_layout() - - if returnfig: - return fig - else: - plt.show() - - def plot_sf_estimate( - self, - figsize: tuple[float, float] = (8, 4), - returnfig: bool = False, - ): - """ - Plotting structure factor S(k). - """ - - if self.Sk is None: - raise RuntimeError("Structure factor S(k) has not been calculated yet.") - - fig, ax = plt.subplots(figsize=figsize) - ax.plot(self.qq, self.Sk, label="Structure Factor S(k)") - ax.set_xlabel("Scattering Vector q (1/Å)") - ax.set_ylabel("Structure Factor S(k)") - ax.tight_layout() - - if returnfig: - return fig - else: - plt.show() - - def plot_reduced_sf_estimate( - self, - figsize: tuple[float, float] = (8, 4), - returnfig: bool = False, - ): - """ - Plotting reduced structure factor F(k). - """ - if self.Fk is None: - raise RuntimeError("Reduced structure factor F(k) has not been calculated yet.") - - fig, ax = plt.subplots(figsize=figsize) - ax.plot(self.qq, self.Fk, label="Reduced Structure Factor F(k)") - ax.set_xlabel("Scattering Vector q (1/Å)") - ax.set_ylabel("Reduced Structure Factor F(k)") - ax.tight_layout() - - if returnfig: - return fig - else: - plt.show() - - def plot_reduced_pdf( - self, - padding_frac: float = 0.1, - figsize: tuple[float, float] = (8, 4), - returnfig: bool = False, - ): - """ - Plotting reduced PDF g(r). - """ - if self.reduced_pdf is None: - raise RuntimeError("Reduced PDF has not been calculated yet.") - - # Find radial value of primary peak and trough for y-limits - ind_max = np.argmax(self.reduced_pdf) - y_max = self.reduced_pdf[ind_max] - - ind_min = np.argmin(self.reduced_pdf) - y_min = self.reduced_pdf[ind_min] - yrange = y_max - y_min - pad = padding_frac * yrange - - fig, ax = plt.subplots(figsize=figsize) - ax.plot(self.r, self.reduced_pdf, label="Reduced Pair Distribution Function G(r)") - ax.set_xlabel("Radial Distance r (Å)") - ax.set_ylabel("Reduced Pair Distribution Function G(r)") - ax.set_ylim(y_min - pad, y_max + pad) - ax.tight_layout() - - if returnfig: - return fig - else: - plt.show() - - def plot_pdf( - self, - padding_frac: float = 0.1, - figsize: tuple[float, float] = (8, 4), - returnfig: bool = False, - ): - """ - Plotting pair distribution function g(r). - """ - if self.reduced_pdf is None or self.pdf is None: - raise RuntimeError("Reduced PDF or PDF has not been calculated yet.") - - # Find radial value of primary peak - ind_max = np.argmax(self.reduced_pdf) - y_max = self.pdf[ind_max] - - # look to right of primary peak for minimum - reduced_pdf_region = self.pdf[ind_max + 1 :] - ind_min = np.argmin(reduced_pdf_region) + (ind_max + 1) - y_min = self.pdf[ind_min] - - yrange = y_max - y_min - pad = padding_frac * yrange - - fig, ax = plt.subplots(figsize=figsize) - ax.plot(self.r, self.pdf, label="Pair Distribution Function g(r)") - ax.set_xlabel("Radial Distance r (Å)") - ax.set_ylabel("Pair Distribution Function g(r)") - ax.set_ylim(y_min - pad, y_max + pad) - ax.tight_layout() - - if returnfig: - return fig - else: - plt.show() From b0e4af5472b1819bf5853a88869e7868bcdaa297 Mon Sep 17 00:00:00 2001 From: Karen Ehrhardt Date: Mon, 12 Jan 2026 14:11:25 -0800 Subject: [PATCH 124/140] pixel calibration bug fix --- src/quantem/diffraction/polar.py | 32 ++++++++++++++++---------------- 1 file changed, 16 insertions(+), 16 deletions(-) diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index 4a318cac..95fc52a7 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -582,7 +582,7 @@ def fit_bg(self, Ik, kmin, kmax): similar to ⟨f⟩²(k) """ - k = self.qq * 0.01488 + k = self.qq int_mean = np.mean(Ik) k2 = k**2 @@ -742,8 +742,7 @@ def calculate_pair_dist_function( if k_width.size == 1: k_width = k_width * np.ones(2) - # BUG: make calibration automatic - k = self.qq * 0.01488 + k = self.qq dk = k[1] - k[0] self.kmax = k_max if k_max is not None else k.max() @@ -898,8 +897,7 @@ def estimate_density( if self.Sk is None or self.reduced_pdf is None or self.r is None: raise RuntimeError("Run calculate_pair_dist_function() before estimate_density().") - # BUG: make calibration automatic - k = self.qq * 0.01488 # convert from 1/Angstrom to Angstrom^-1 + k = self.qq dk = k[1] - k[0] k_fit_mask = k >= self.kmin k_fit = k[k_fit_mask] @@ -1093,7 +1091,7 @@ def plot_radial_mean( if self.radial_mean is None: raise RuntimeError("Radial mean intensity has not been calculated yet.") - x = np.asarray(self.qq * 0.01488) + x = np.asarray(self.qq) y = np.asarray(self.radial_mean) x, y = self._apply_xrange(x, y, qmin, qmax) @@ -1103,9 +1101,10 @@ def plot_radial_mean( ax.set_ylabel("Intensity (a.u.)") ax.set_title("Radial Mean Intensity vs Scattering Vector") ax.legend() - ylim = self._auto_ylim_after_direct_beam_trough(self.radial_mean, scale=2.0) - if ylim is not None: - ax.set_ylim(*ylim) + ax.set_yscale("log") + # ylim = self._auto_ylim_after_direct_beam_trough(self.radial_mean, scale=2.0) + # if ylim is not None: + # ax.set_ylim(*ylim) plt.tight_layout() if returnfig: @@ -1138,10 +1137,10 @@ def plot_background_fits( if self.Ik is None or self.bg is None: raise RuntimeError("Radial mean intensity or background has not been calculated yet.") - x = np.asarray(self.qq * 0.01488) + x = np.asarray(self.qq) y1 = np.asarray(self.radial_mean) x, y1 = self._apply_xrange(x, y1, qmin, qmax) - x = np.asarray(self.qq * 0.01488) + x = np.asarray(self.qq) y2 = np.asarray(self.bg) x, y2 = self._apply_xrange(x, y2, qmin, qmax) @@ -1152,10 +1151,11 @@ def plot_background_fits( ax.set_ylabel("Intensity (a.u.)") ax.set_title("Radial Mean Intensity and Background Fit") ax.legend() + ax.set_yscale("log") plt.tight_layout() - ylim = self._auto_ylim_after_direct_beam_trough(self.radial_mean, scale=2.0) - if ylim is not None: - ax.set_ylim(*ylim) + # ylim = self._auto_ylim_after_direct_beam_trough(self.radial_mean, scale=2.0) + # if ylim is not None: + # ax.set_ylim(*ylim) if returnfig: return fig @@ -1181,7 +1181,7 @@ def plot_reduced_sf( if Fk is None: Fk = self.Fk_masked - x = np.asarray(self.qq * 0.01488) + x = np.asarray(self.qq) y = np.asarray(Fk) x, y = self._apply_xrange(x, y, qmin, qmax) @@ -1292,7 +1292,7 @@ def plot_oscillation_damping( figsize: tuple[float, float] = (8, 4), returnfig: bool = False, ): - k = np.asarray(self.qq * 0.1488) + k = np.asarray(self.qq) fig, axes = plt.subplots(2, 2, figsize=figsize) From 6af80ce8b6a3bb4d807e7ba277dd18038b47f93a Mon Sep 17 00:00:00 2001 From: Karen Ehrhardt Date: Thu, 19 Feb 2026 18:28:20 -0800 Subject: [PATCH 125/140] make torch native and general cleanup --- .../core/datastructures/polar4dstem.py | 235 ++-- src/quantem/diffraction/polar.py | 1202 ++++++++--------- tests/diffraction/test_polar.py | 409 ++++++ 3 files changed, 1134 insertions(+), 712 deletions(-) create mode 100644 tests/diffraction/test_polar.py diff --git a/src/quantem/core/datastructures/polar4dstem.py b/src/quantem/core/datastructures/polar4dstem.py index e832e26d..dd4fa21e 100644 --- a/src/quantem/core/datastructures/polar4dstem.py +++ b/src/quantem/core/datastructures/polar4dstem.py @@ -1,8 +1,11 @@ +from __future__ import annotations + from typing import TYPE_CHECKING, Any import numpy as np +import torch +import torch.nn.functional as F from numpy.typing import NDArray -from scipy.ndimage import map_coordinates if TYPE_CHECKING: from .dataset4dstem import Dataset4dstem @@ -22,6 +25,7 @@ def __init__( units: list[str] | tuple | list, signal_units: str = "arb. units", metadata: dict | None = None, + origin_array: NDArray | None = None, _token: object | None = None, ): if metadata is None: @@ -32,8 +36,6 @@ def __init__( "polar_radial_step", "polar_num_annular_bins", "polar_two_fold_rotation_symmetry", - "polar_origin_row", - "polar_origin_col", "polar_ellipse_params", ] for k in mdata_keys_polar: @@ -49,6 +51,8 @@ def __init__( metadata=metadata, _token=_token, ) + self._xp = np # workaround: Dataset.coords() references _xp + self.origin_array = origin_array @classmethod def from_array( @@ -92,6 +96,28 @@ def n_r(self) -> int: return int(self.array.shape[3]) +def _to_numpy(tensor: torch.Tensor) -> NDArray: + """Convert torch tensor to numpy array.""" + return tensor.detach().cpu().numpy() + + +def _normalize_coords_for_grid_sample( + coords_y: torch.Tensor, + coords_x: torch.Tensor, + height: int, + width: int, +) -> torch.Tensor: + """ + Convert pixel coordinates to normalized [-1, 1] coordinates for grid_sample. + + grid_sample expects x_norm = 2*x/(W-1) - 1, y_norm = 2*y/(H-1) - 1, + stacked as (..., 2) in [x, y] order. + """ + x_norm = 2.0 * coords_x / (width - 1) - 1.0 + y_norm = 2.0 * coords_y / (height - 1) - 1.0 + return torch.stack([x_norm, y_norm], dim=-1) + + def _precompute_polar_coords( ny: int, nx: int, @@ -103,7 +129,8 @@ def _precompute_polar_coords( radial_max: float | None, radial_step: float, two_fold_rotation_symmetry: bool, -) -> tuple[NDArray, NDArray, NDArray, float]: + device: str = "cpu", +) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, float]: origin_row = float(origin_row) origin_col = float(origin_col) if radial_step <= 0: @@ -120,48 +147,85 @@ def _precompute_polar_coords( radial_max_eff = float(radial_max) if radial_max_eff <= radial_min: radial_max_eff = radial_min + radial_step - radial_bins = np.arange(radial_min, radial_max_eff, radial_step, dtype=np.float64) - if radial_bins.size == 0: - radial_bins = np.array([radial_min], dtype=np.float64) - if two_fold_rotation_symmetry: - phi_range = np.pi - else: - phi_range = 2.0 * np.pi - phi_bins = np.linspace(0.0, phi_range, num_annular_bins, endpoint=False, dtype=np.float64) - phi_grid, r_grid = np.meshgrid(phi_bins, radial_bins, indexing="ij") + radial_bins = torch.arange( + radial_min, radial_max_eff, radial_step, dtype=torch.float32, device=device + ) + if radial_bins.numel() == 0: + radial_bins = torch.tensor([radial_min], dtype=torch.float32, device=device) + phi_range = torch.pi if two_fold_rotation_symmetry else 2.0 * torch.pi + phi_bins = torch.linspace( + 0.0, phi_range, num_annular_bins + 1, dtype=torch.float32, device=device + )[:-1] + phi_grid, r_grid = torch.meshgrid(phi_bins, radial_bins, indexing="ij") if ellipse_params is None: - x = r_grid * np.cos(phi_grid) - y = r_grid * np.sin(phi_grid) + x = r_grid * torch.cos(phi_grid) + y = r_grid * torch.sin(phi_grid) else: if len(ellipse_params) != 3: raise ValueError("ellipse_params must be (a, b, theta_deg).") a, b, theta_deg = ellipse_params - theta = np.deg2rad(theta_deg) + theta = torch.deg2rad(torch.tensor(theta_deg, dtype=torch.float32, device=device)) alpha = phi_grid - theta - u = (a / b) * r_grid * np.cos(alpha) - v_prime = r_grid * np.sin(alpha) - cos_t = np.cos(theta) - sin_t = np.sin(theta) + u = (a / b) * r_grid * torch.cos(alpha) + v_prime = r_grid * torch.sin(alpha) + cos_t = torch.cos(theta) + sin_t = torch.sin(theta) x = u * cos_t - v_prime * sin_t y = u * sin_t + v_prime * cos_t coords_y = y + origin_row coords_x = x + origin_col - coords = np.stack((coords_y, coords_x), axis=0) - return coords, phi_bins, radial_bins, radial_max_eff + grid = _normalize_coords_for_grid_sample(coords_y, coords_x, ny, nx) + grid = grid.unsqueeze(0) # (1, n_phi, n_r, 2) + return grid, phi_bins, radial_bins, radial_max_eff -def find_origin( - data, +def auto_origin_id( + data: "Dataset4dstem", *, - ellipse_params=None, - num_annular_bins=180, - radial_min=0.0, - radial_max=None, - radial_step=1.0, - two_fold_rotation_symmetry=False, -): + ellipse_params: tuple[float, float, float] | None = None, + num_annular_bins: int = 180, + radial_min: float = 0.0, + radial_max: float | None = None, + radial_step: float = 1.0, + two_fold_rotation_symmetry: bool = False, + device: str = "cpu", +) -> NDArray: """ - Placeholder for future automatic diffraction center finding method. + Automatic diffraction center finding by minimizing the standard deviation + along the annular direction in the polar transform. + + For each scan position, this routine: + 1) Computes a polar transform at an initial origin (image center, or + warm-started from the previous scan position). + 2) Evaluates the sum of the standard deviation across angle (phi) over + a mid-radius band. + 3) Performs a local search over neighboring pixel origins until the + objective no longer improves. + + Parameters + ---------- + data : Dataset4dstem + A 4D-STEM dataset (or 2D diffraction pattern wrapped as 4D). + ellipse_params : tuple or None + Ellipse parameters (a, b, theta_deg) for distortion correction. + num_annular_bins : int + Number of angular bins for polar transform. + radial_min : float + Minimum radius in pixels. + radial_max : float or None + Maximum radius in pixels. + radial_step : float + Radial step size in pixels. + two_fold_rotation_symmetry : bool + If True, use only 0 to pi range for angles. + device : str + Torch device for computation ("cpu", "cuda", "cuda:0", etc.). + + Returns + ------- + origin_array : np.ndarray + Array of shape (scan_y, scan_x, 2) containing (row, col) origin + estimates in pixels. """ if len(data.array.shape) == 2: ny, nx = data.array.shape @@ -169,24 +233,19 @@ def find_origin( elif len(data.array.shape) == 4: scan_y, scan_x, ny, nx = data.array.shape else: - raise ValueError("find_origin only supports 2D or 4D-STEM datasets for now.") + raise ValueError("auto_origin_id only supports 2D or 4D-STEM datasets.") origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) - - max_steps = 1000 # prevent infinite loops - - # start with center of image for now + max_steps = 1000 + # start with center but subsequent positions warm-start from the previous result estimated_origin_row = (ny - 1) / 2.0 estimated_origin_col = (nx - 1) / 2.0 - for y_pos in range(scan_y): for x_pos in range(scan_x): - print(f"Finding origin for scan pos ({y_pos}, {x_pos})") - - coords_cache = {} - + test_origin = np.array([estimated_origin_row, estimated_origin_col], dtype=float) + coords_cache: dict[tuple[int, int], float] = {} polar = data.polar_transform( - origin_array=[estimated_origin_row, estimated_origin_col], + origin_array=test_origin, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, @@ -194,27 +253,22 @@ def find_origin( radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, scan_pos=(y_pos, x_pos), + device=device, ) - min_r = int(np.floor(0.1 * polar.shape[1])) max_r = int(np.ceil(0.9 * polar.shape[1])) - std_est_origin = polar[:, min_r:max_r].std(axis=0) + std_est_origin = polar[:, min_r:max_r].std(dim=0) std_est_origin_sum = std_est_origin.sum() - origin_row = int(round(estimated_origin_row)) origin_col = int(round(estimated_origin_col)) coords_cache[(origin_row, origin_col)] = std_est_origin_sum - if y_pos == 0 and x_pos == 0: - print(f"Initial std sum at estimated origin: {std_est_origin_sum}") - converged = False best = std_est_origin_sum steps = 0 while not converged and steps < max_steps: steps += 1 moved = False - neighbors = [ (origin_row + dr, origin_col + dc) for dr in (-1, 0, 1) @@ -222,11 +276,11 @@ def find_origin( if not (dr == 0 and dc == 0) ] neighbors = [(r, c) for (r, c) in neighbors if 0 <= r < ny and 0 <= c < nx] - for origin_r, origin_c in neighbors: if (origin_r, origin_c) not in coords_cache: + test_origin = np.array([origin_r, origin_c], dtype=float) polar = data.polar_transform( - origin_array=[origin_r, origin_c], + origin_array=test_origin, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, @@ -234,31 +288,30 @@ def find_origin( radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, scan_pos=(y_pos, x_pos), + device=device, ) - std_test = polar[:, min_r:max_r].std(axis=0) + std_test = polar[:, min_r:max_r].std(dim=0) coords_cache[(origin_r, origin_c)] = std_test.sum() - if coords_cache[(origin_r, origin_c)] < best: origin_row = origin_r origin_col = origin_c best = coords_cache[(origin_r, origin_c)] moved = True - print(f"Moved to ({origin_row}, {origin_col}) with std sum {best}") - if not moved: converged = True - if y_pos == 0 and x_pos == 0: - print(f"Final std sum at found origin ({origin_row}, {origin_col}): {best}") origin_array[y_pos, x_pos, 0] = origin_row origin_array[y_pos, x_pos, 1] = origin_col + # start next scan position from this result + estimated_origin_row = float(origin_row) + estimated_origin_col = float(origin_col) return origin_array def dataset4dstem_polar_transform( self: "Dataset4dstem", - origin_array: NDArray | None = None, + origin_array: NDArray | torch.Tensor | None = None, ellipse_params: tuple[float, float, float] | None = None, num_annular_bins: int = 180, radial_min: float = 0.0, @@ -268,12 +321,15 @@ def dataset4dstem_polar_transform( name: str | None = None, signal_units: str | None = None, scan_pos: tuple[int, int] | None = None, -) -> Polar4dstem: + device: str = "cpu", +) -> Polar4dstem | torch.Tensor: if self.array.ndim != 4: raise ValueError("polar_transform requires a 4D-STEM dataset (ndim=4).") scan_y, scan_x, ny, nx = self.array.shape # Standardize origin_array input + if isinstance(origin_array, torch.Tensor): + origin_array = _to_numpy(origin_array) origin_array = np.asarray(origin_array) if origin_array is not None else None if origin_array is None: center = np.array([(ny - 1) / 2.0, (nx - 1) / 2.0], dtype=float) @@ -292,11 +348,10 @@ def dataset4dstem_polar_transform( # If scan_pos is provided, compute polar transform only for that position if scan_pos is not None: iy, ix = scan_pos - dp = self.array[iy, ix] # (ny, nx) view + dp = torch.from_numpy(self.array[iy, ix].astype(np.float32)).to(device) r0 = float(origins[iy, ix, 0]) c0 = float(origins[iy, ix, 1]) - - coords, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( + grid, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( ny=ny, nx=nx, origin_row=r0, @@ -307,12 +362,19 @@ def dataset4dstem_polar_transform( radial_max=radial_max, radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, + device=device, + ) + dp_batch = dp.unsqueeze(0).unsqueeze(0) # (1, 1, ny, nx) + polar2d = F.grid_sample( + dp_batch, + grid, + mode="bilinear", + padding_mode="zeros", + align_corners=True, ) - polar2d = map_coordinates(dp, coords, order=1, mode="constant", cval=0.0) # (phi, r) - return polar2d + return polar2d.squeeze(0).squeeze(0) # (n_phi, n_r) - # Otherwise, compute polar transform for all scan positions - # Determine one overall radial_max if not provided + # Compute radial_max from all origins if not provided if radial_max is None: r_row_pos = origins[:, :, 0] r_row_neg = (ny - 1) - origins[:, :, 0] @@ -321,33 +383,30 @@ def dataset4dstem_polar_transform( radial_max_eff_array = np.minimum.reduce([r_row_pos, r_row_neg, r_col_pos, r_col_neg]) radial_max = float(max(radial_max_eff_array.min(), radial_min + radial_step)) - # Precompute polar coords only once, using the origin from the first probe position - origin_row_f = float(origins[0, 0, 0]) - origin_col_f = float(origins[0, 0, 1]) - coords, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( + # Compute grid for first position to get output shape + grid, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( ny=ny, nx=nx, - origin_row=origin_row_f, - origin_col=origin_col_f, + origin_row=float(origins[0, 0, 0]), + origin_col=float(origins[0, 0, 1]), ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, radial_max=radial_max, radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, + device=device, ) - n_phi = phi_bins.size - n_r = radial_bins.size + n_phi = phi_bins.numel() + n_r = radial_bins.numel() result_dtype = np.result_type(self.array.dtype, np.float32) out = np.empty((scan_y, scan_x, n_phi, n_r), dtype=result_dtype) - for iy in range(scan_y): for ix in range(scan_x): - dp = self.array[iy, ix] + dp = torch.from_numpy(self.array[iy, ix].astype(np.float32)).to(device) r0 = float(origins[iy, ix, 0]) c0 = float(origins[iy, ix, 1]) - - coords, _, _, radial_max_eff = _precompute_polar_coords( + grid, _, _, _ = _precompute_polar_coords( ny=ny, nx=nx, origin_row=r0, @@ -358,14 +417,17 @@ def dataset4dstem_polar_transform( radial_max=radial_max, radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, + device=device, ) - out[iy, ix] = map_coordinates( - dp, - coords, - order=1, - mode="constant", - cval=0.0, + dp_batch = dp.unsqueeze(0).unsqueeze(0) + polar2d = F.grid_sample( + dp_batch, + grid, + mode="bilinear", + padding_mode="zeros", + align_corners=True, ) + out[iy, ix] = _to_numpy(polar2d.squeeze(0).squeeze(0)) phi_range = np.pi if two_fold_rotation_symmetry else 2.0 * np.pi phi_step_deg = (phi_range / float(n_phi)) * (180.0 / np.pi) @@ -391,8 +453,6 @@ def dataset4dstem_polar_transform( "polar_radial_step": float(radial_step), "polar_num_annular_bins": int(n_phi), "polar_two_fold_rotation_symmetry": bool(two_fold_rotation_symmetry), - "polar_origin_row": float(origins[0, 0, 0]), - "polar_origin_col": float(origins[0, 0, 1]), "polar_ellipse_params": tuple(ellipse_params) if ellipse_params is not None else None, } ) @@ -404,5 +464,6 @@ def dataset4dstem_polar_transform( units=units, signal_units=signal_units if signal_units is not None else self.signal_units, metadata=metadata, + origin_array=origins, _token=Polar4dstem._token, ) diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index 95fc52a7..5036ebac 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -1,23 +1,28 @@ from __future__ import annotations from collections.abc import Iterable -from pathlib import Path -from typing import Any, Literal, Tuple, Union +from typing import Any, Literal import matplotlib.pyplot as plt import numpy as np +import torch +import torch.nn.functional as F from numpy.typing import NDArray -from scipy.ndimage import gaussian_filter1d -from scipy.optimize import curve_fit from quantem.core.datastructures.dataset2d import Dataset2d from quantem.core.datastructures.dataset3d import Dataset3d from quantem.core.datastructures.dataset4dstem import Dataset4dstem -from quantem.core.datastructures.polar4dstem import Polar4dstem +from quantem.core.datastructures.polar4dstem import ( + Polar4dstem, + auto_origin_id, + dataset4dstem_polar_transform, +) from quantem.core.io.serialize import AutoSerialize from quantem.core.utils.validators import ensure_valid_array -KIRKLAND_PARAMS_PATH = Path(__file__).with_name("kirkland_params.json") +# TODO: subpixel origin finding (auto_origin_id currently uses integer pixel search) +# TODO: elliptical distortion correction in origin finding +# TODO: beamstop mask support (mask diffraction-space pixels before azimuthal averaging) class PairDistributionFunction(AutoSerialize): @@ -42,6 +47,7 @@ def __init__( self, polar: Polar4dstem, input_data: Any | None = None, + device: str = "cpu", _token: object | None = None, ): if _token is not self._token: @@ -52,21 +58,18 @@ def __init__( super().__init__() self.polar = polar self.input_data = input_data - - # Placeholders for analysis results (to be populated by future methods) - self.radial_mean: NDArray | None = None - self.radial_var: NDArray | None = None - self.radial_var_norm: NDArray | None = None - - self.pdf_r: NDArray | None = None - self.reduced_pdf: NDArray | None = None - self.pdf: NDArray | None = None - - self.Sk: NDArray | None = None - self.fk: NDArray | None = None - self.bg: NDArray | None = None - self.offset: float | None = None - self.Sk_mask: NDArray | None = None + self.device = device + + self._polar_tensor: torch.Tensor | None = None + self._r: torch.Tensor | None = None + self._reduced_pdf: torch.Tensor | None = None + self._pdf: torch.Tensor | None = None + self.radial_mean: torch.Tensor | None = None + self.Sk: torch.Tensor | None = None + self.Fk: torch.Tensor | None = None + self.bg: torch.Tensor | None = None + self.Fk_mask: torch.Tensor | None = None + self.rho0: float | None = None # ------------------------------------------------------------------ # Constructors @@ -74,7 +77,7 @@ def __init__( @classmethod def from_data( cls, - data: Union[NDArray, Dataset2d, Dataset3d, Dataset4dstem, Polar4dstem], + data: NDArray | Dataset2d | Dataset3d | Dataset4dstem | Polar4dstem, *, find_origin: bool = True, origin_row: float | None = None, @@ -85,6 +88,7 @@ def from_data( radial_max: float | None = None, radial_step: float = 1.0, two_fold_rotation_symmetry: bool = False, + device: str = "cpu", ): """ -> "PairDistributionFunction" @@ -115,49 +119,16 @@ def from_data( # Polar input: use directly if isinstance(data, Polar4dstem): polar = data - return cls(polar=polar, input_data=data, _token=cls._token) - - # Dataset4dstem input: polar-transform it - if isinstance(data, Dataset4dstem): - scan_y, scan_x, ny, nx = data.array.shape - if find_origin: - origin_array = cls.find_origin( - data, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - ) - else: - if origin_row is None: - origin_row = (ny - 1) / 2.0 - if origin_col is None: - origin_col = (nx - 1) / 2.0 - origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) - origin_array[..., 0] = origin_row - origin_array[..., 1] = origin_col + return cls(polar=polar, input_data=data, device=device, _token=cls._token) - polar = data.polar_transform( - origin_array=origin_array, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - ) - return cls(polar=polar, input_data=data, _token=cls._token) - - # Dataset2d input: wrap as a trivial 4D-STEM (1x1 scan) then polar-transform + # Dataset2d input: wrap as a trivial 4D-STEM (1x1 scan) and fall through if isinstance(data, Dataset2d): arr2d = data.array if arr2d.ndim != 2: raise ValueError("Dataset2d for PairDistributionFunction must be 2D.") arr4 = arr2d[None, None, ...] # (1, 1, ky, kx) - ds4 = Dataset4dstem.from_array( + data = Dataset4dstem.from_array( array=arr4, name=f"{data.name}_as4dstem" if getattr(data, "name", None) @@ -171,27 +142,32 @@ def from_data( units=["pixels", "pixels"] + list(data.units), signal_units=data.signal_units, ) - ny, nx = ds4.array.shape[-2:] + # Dataset4dstem input: polar-transform it + if isinstance(data, Dataset4dstem): + scan_y, scan_x, ny, nx = data.array.shape if find_origin: - origin_array = cls.find_origin( - ds4, + origin_array = auto_origin_id( + data, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, radial_max=radial_max, radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, + device=device, ) else: if origin_row is None: origin_row = (ny - 1) / 2.0 if origin_col is None: origin_col = (nx - 1) / 2.0 - origin_array = np.zeros((1, 1, 2), dtype=float) - origin_array[0, 0] = [origin_row, origin_col] + origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) + origin_array[..., 0] = origin_row + origin_array[..., 1] = origin_col - polar = ds4.polar_transform( + polar = dataset4dstem_polar_transform( + data, origin_array=origin_array, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, @@ -199,8 +175,9 @@ def from_data( radial_max=radial_max, radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, + device=device, ) - return cls(polar=polar, input_data=data, _token=cls._token) + return cls(polar=polar, input_data=data, device=device, _token=cls._token) # Dataset3d input: not yet specified how to interpret if isinstance(data, Dataset3d): @@ -215,154 +192,35 @@ def from_data( return cls.from_data( ds2, + find_origin=find_origin, + origin_row=origin_row, + origin_col=origin_col, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, radial_max=radial_max, radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, + device=device, ) elif arr.ndim == 4: ds4 = Dataset4dstem.from_array(arr, name="rdf_input_4dstem") return cls.from_data( ds4, + find_origin=find_origin, + origin_row=origin_row, + origin_col=origin_col, ellipse_params=ellipse_params, num_annular_bins=num_annular_bins, radial_min=radial_min, radial_max=radial_max, radial_step=radial_step, two_fold_rotation_symmetry=two_fold_rotation_symmetry, + device=device, ) else: raise ValueError("PairDistributionFunction.from_data only supports 2D or 4D arrays.") - @staticmethod - def find_origin( - data, - *, - ellipse_params=None, - num_annular_bins=180, - radial_min=0.0, - radial_max=None, - radial_step=1.0, - two_fold_rotation_symmetry=False, - ): - """ - Automatic diffraction center finding by minmizing the standard deviation along the annular direction. - - For each scan position, this routine: - 1) Computes a polar transform at an initial origin (image center). - 2) Evaluates the sum of the standard deviation across angle (phi) over a mid-radius band. - 3) Performs a local search over neighboring pixel origins until the - objective no longer improves. - - Parameters - ---------- - data - A :class:`Dataset4dstem` object - ellipse_params, num_annular_bins, radial_min, radial_max, radial_step, two_fold_rotation_symmetry - Forwarded to the polar transform call. - - Returns - ------- - origin_array : np.ndarray - Array of shape (scan_y, scan_x, 2) containing (row, col) origin estimates in pixels. - - """ - if len(data.array.shape) == 2: - ny, nx = data.array.shape - scan_y, scan_x = 1, 1 - elif len(data.array.shape) == 4: - scan_y, scan_x, ny, nx = data.array.shape - else: - raise ValueError("find_origin only supports 2D or 4D-STEM datasets for now.") - - origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) - - max_steps = 1000 # prevent infinite loops - - # start with center of image for now - estimated_origin_row = (ny - 1) / 2.0 - estimated_origin_col = (nx - 1) / 2.0 - test_origin = np.array([[[estimated_origin_row, estimated_origin_col]]], dtype=float) - - for y_pos in range(scan_y): - for x_pos in range(scan_x): - # print(f"Finding origin for scan pos ({y_pos}, {x_pos})") - - coords_cache = {} - - polar = data.polar_transform( - origin_array=test_origin, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - scan_pos=(y_pos, x_pos), - ) - - min_r = int(np.floor(0.1 * polar.shape[1])) - max_r = int(np.ceil(0.9 * polar.shape[1])) - std_est_origin = polar[:, min_r:max_r].std(axis=0) - std_est_origin_sum = std_est_origin.sum() - - origin_row = int(round(estimated_origin_row)) - origin_col = int(round(estimated_origin_col)) - coords_cache[(origin_row, origin_col)] = std_est_origin_sum - - if y_pos == 0 and x_pos == 0: - print(f"Initial std sum at estimated origin: {std_est_origin_sum}") - - converged = False - best = std_est_origin_sum - steps = 0 - while not converged and steps < max_steps: - steps += 1 - moved = False - - neighbors = [ - (origin_row + dr, origin_col + dc) - for dr in (-1, 0, 1) - for dc in (-1, 0, 1) - if not (dr == 0 and dc == 0) - ] - neighbors = [(r, c) for (r, c) in neighbors if 0 <= r < ny and 0 <= c < nx] - - for origin_r, origin_c in neighbors: - if (origin_r, origin_c) not in coords_cache: - test_origin = np.array([[[origin_r, origin_c]]], dtype=float) - polar = data.polar_transform( - origin_array=test_origin, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - scan_pos=(y_pos, x_pos), - ) - std_test = polar[:, min_r:max_r].std(axis=0) - coords_cache[(origin_r, origin_c)] = std_test.sum() - - if coords_cache[(origin_r, origin_c)] < best: - origin_row = origin_r - origin_col = origin_c - best = coords_cache[(origin_r, origin_c)] - moved = True - print(f"Moved to ({origin_row}, {origin_col}) with std sum {best}") - - if not moved: - converged = True - - if y_pos == 0 and x_pos == 0: - print(f"Final std sum at found origin ({origin_row}, {origin_col}): {best}") - origin_array[y_pos, x_pos, 0] = origin_row - origin_array[y_pos, x_pos, 1] = origin_col - - return origin_array - # ------------------------------------------------------------------ # Convenience accessors # ------------------------------------------------------------------ @@ -383,6 +241,27 @@ def radial_bins(self) -> Any: """ return self.polar.coords(3) + @property + def r(self) -> NDArray | None: + """Real-space radial grid as a numpy array.""" + if self._r is None: + return None + return self._to_numpy(self._r) + + @property + def reduced_pdf(self) -> NDArray | None: + """Reduced pair distribution function G(r) as a numpy array.""" + if self._reduced_pdf is None: + return None + return self._to_numpy(self._reduced_pdf) + + @property + def pdf(self) -> NDArray | None: + """Pair distribution function g(r) as a numpy array.""" + if self._pdf is None: + return None + return self._to_numpy(self._pdf) + # ------------------------------------------------------------------ # Helper functions # ------------------------------------------------------------------ @@ -390,13 +269,6 @@ def _get_mask_bool(self, mask_realspace): """ Normalize a real-space mask specification to a boolean (rx, ry) mask. - Parameters - ---------- - mask_realspace - - None: no masking - - bool ndarray of shape (rx, ry): True indicates included probe positions - - array-like of shape (2, 2): two opposite (rx, ry) corners defining a rectangle - Returns ------- mask_bool : np.ndarray or None @@ -407,104 +279,210 @@ def _get_mask_bool(self, mask_realspace): rx, ry = self.polar.array.shape[:2] mask_realspace = np.asarray(mask_realspace) - # mask given as boolean array if mask_realspace.dtype == bool and mask_realspace.shape == (rx, ry): mask_bool = mask_realspace + else: + raise ValueError("mask_realspace must be boolean array.") + return mask_bool - # mask given as list of corners - elif mask_realspace.shape == (2, 2): - (rx1, ry1), (rx2, ry2) = mask_realspace.astype(int) - rx_min, rx_max = sorted((rx1, rx2)) - ry_min, ry_max = sorted((ry1, ry2)) + # ------------------------------------------------------------------ + # Torch conversion utilities + # ------------------------------------------------------------------ + @property + def polar_tensor(self) -> torch.Tensor: + if self._polar_tensor is None: + self._polar_tensor = torch.from_numpy(self.polar.array.astype(np.float32)).to( + device=self.device + ) + return self._polar_tensor - # vectorized bounds check - bad = (rx_min < 0) | (rx_max >= rx) | (ry_min < 0) | (ry_max >= ry) - if bad: - raise ValueError(f"Mask points outside valid range {(rx, ry)}") + def _to_torch(self, arr: NDArray) -> torch.Tensor: + return torch.from_numpy(arr.astype(np.float32)).to(device=self.device) - mask_bool = np.zeros((rx, ry), dtype=bool) - mask_bool[rx_min : rx_max + 1, ry_min : ry_max + 1] = True - else: - raise ValueError( - "mask_realspace must be boolean array or two opposite (rx, ry) corner points." - ) - return mask_bool + def _to_numpy(self, tensor: torch.Tensor) -> NDArray: + return tensor.detach().cpu().numpy() @staticmethod - def _scattering_model(k2, c, i0, s0, i1, s1): + def _gaussian_kernel_1d( + sigma: float, device: str = "cpu", num_sigmas: float = 3.0 + ) -> torch.Tensor: + """Create 1D Gaussian kernel for torch convolution.""" + radius = int(np.ceil(num_sigmas * sigma)) + support = torch.arange(-radius, radius + 1, dtype=torch.float32, device=device) + kernel = torch.exp(-0.5 * (support / sigma) ** 2) + kernel = kernel / kernel.sum() + return kernel + + def _gaussian_filter1d_torch( + self, + Fk: torch.Tensor, + sigma: float, + mode: str = "nearest", + ) -> torch.Tensor: """ - Background model used for fitting I(k). - Model form (using k^2 as input): - c + i0 * exp(-k^2 / (2 s0^2)) + i1 * exp(-k^4 / (2 s1^4)) + Apply 1D Gaussian filter, replaces scipy.ndimage.gaussian_filter1d. + """ + kernel = self._gaussian_kernel_1d(sigma, device=self.device) + padding = len(kernel) // 2 + x = Fk.unsqueeze(0).unsqueeze(0) # reshape to (batch, channels, length) + kernel_w = kernel.view(1, 1, -1) + if mode == "nearest": + x = F.pad(x, (padding, padding), mode="replicate") + result = F.conv1d(x, kernel_w) + else: + result = F.conv1d(x, kernel_w, padding=padding) + return result.squeeze(0).squeeze(0) # reshape to (length) - Parameters - ---------- - k2 - Array of k^2 values. - c, i0, s0, i1, s1 - Model parameters. + @staticmethod + def _scattering_model_torch( + k2: torch.Tensor, + c: torch.Tensor, + i0: torch.Tensor, + s0: torch.Tensor, + i1: torch.Tensor, + s1: torch.Tensor, + ) -> torch.Tensor: + """Torch version of the scattering model.""" + # Add small epsilon to denominators to prevent division by zero during backprop + # while still allowing s0/s1 to vary freely + eps = 1e-10 + exp1 = torch.clamp(k2 / (-2.0 * (s0**2 + eps)), min=-100, max=0) + exp2 = torch.clamp((k2**2) / (-2.0 * (s1**4 + eps)), min=-100, max=0) + return c + i0 * torch.exp(exp1) + i1 * torch.exp(exp2) + + def _compute_fit_weights(self, k: torch.Tensor, kmin: float, kmax: float) -> torch.Tensor: + """ + Compute weighting tensor for background fitting. + Weights downweight low-k region (using sin² taper) and emphasize high-k values. """ - return ( - c - + i0 * np.exp(k2 / (-2.0 * s0**2)) - + i1 * np.exp((k2**2) / (-2.0 * s1**4)) # k2**2 = k^4 + dk = k[1] - k[0] + k_width = kmax - kmin + + # sin² taper for low-k suppression + mask_low = torch.sin(torch.clamp((k - kmin) / k_width, 0.0, 1.0) * (torch.pi / 2.0)) ** 2 + # high weight where mask_low is small + # later used to divide, so large weights mean small contribution + weights = torch.where( + mask_low > 1e-4, + 1.0 / mask_low, + torch.tensor(1e6, device=self.device, dtype=k.dtype), ) + # emphasize high-k values + weights = weights * (k[-1] - 0.9 * k + dk) + return weights + + def _closure(self, optimizer, theta, k2, Ik_norm, weights): + """match scipy curve_fit behavior""" + optimizer.zero_grad() + # Map from unconstrained to constrained (positive) space via softplus + c = F.softplus(theta[0]) + i0 = F.softplus(theta[1]) + s0 = F.softplus(theta[2]) + i1 = F.softplus(theta[3]) + s1 = F.softplus(theta[4]) + + pred = self._scattering_model_torch(k2, c, i0, s0, i1, s1) + residuals = (pred - Ik_norm) ** 2 + loss = (residuals / (weights**2)).sum() + loss.backward() + return loss + + def _frequency_filtering( + self, + Fk: torch.Tensor, + k_lowpass: float | None, + k_highpass: float | None, + dk: torch.Tensor, + ) -> torch.Tensor: + """Band pass filtering using torch""" + if ( + k_lowpass is not None + and k_lowpass > 0.0 + and k_highpass is not None + and k_highpass > 0.0 + ): + if k_highpass > k_lowpass: + raise ValueError("Gaussian band-pass filtering requires k_highpass < k_lowpass.") + Fk_low = self._gaussian_filter1d_torch(Fk, sigma=k_lowpass / dk.item(), mode="nearest") + Fk_high = self._gaussian_filter1d_torch( + Fk, sigma=k_highpass / dk.item(), mode="nearest" + ) + Fk = Fk_high - Fk_low + elif k_lowpass is not None and k_lowpass > 0.0: + Fk = self._gaussian_filter1d_torch(Fk, sigma=k_lowpass / dk.item(), mode="nearest") + elif k_highpass is not None and k_highpass > 0.0: + Fk_high = self._gaussian_filter1d_torch( + Fk, sigma=k_highpass / dk.item(), mode="nearest" + ) + Fk = Fk - Fk_high + return Fk - @staticmethod - def _lorch_window(k, kmin, kmax): + def _lorch_window(self, k: torch.Tensor, kmin: float, kmax: float) -> torch.Tensor: """ Construct a combined low-q taper and high-q Lorch window. The returned window is: - zero outside [kmin, kmax] - - smoothly rises from 0→1 near kmin using a sin^2 ramp over 10% of the band + - smoothly rises from 0->1 near kmin using a sin^2 ramp over 10% of the band - applies a Lorch-style sinc factor over the full in-band region: sin(pi * k/kmax) / (pi * k/kmax) """ # low q taper edge_frac_low = 0.1 # 10% of range at low-q edge_width_low = edge_frac_low * (kmax - kmin) - - wk = np.ones_like(k, dtype=float) low = (k >= kmin) & (k < kmin + edge_width_low) - t = (k[low] - kmin) / edge_width_low - wk[low] = np.sin(0.5 * np.pi * t) ** 2 - wk[k < kmin] = 0.0 - wk[k > kmax] = 0.0 - - # high q taper with Lorch window: w(k) = sin(pi*k/kmax)/(pi*k/kmax) - lorch = np.zeros_like(k, dtype=float) + t = (k - kmin) / edge_width_low + wk = torch.ones_like(k) + wk = torch.where(low, torch.sin(0.5 * torch.pi * t) ** 2, wk) + wk = torch.where(k < kmin, torch.zeros_like(wk), wk) + wk = torch.where(k > kmax, torch.zeros_like(wk), wk) + + # High q taper with Lorch window: w(k) = sin(pi*k/kmax)/(pi*k/kmax) + x = k / kmax inband = (k >= kmin) & (k <= kmax) - x = k[inband] / kmax - lorch[inband] = np.where(x == 0, 1.0, np.sin(np.pi * x) / (np.pi * x)) - - wk *= lorch - + # sinc function: sin(pi*x)/(pi*x) with limit 1 at x=0 + sinc_val = torch.where( + x == 0, + torch.ones_like(x), + torch.sin(torch.pi * x) / (torch.pi * x), + ) + lorch = torch.where(inband, sinc_val, torch.zeros_like(k)) + wk = wk * lorch return wk - @staticmethod - def _compute_alpha_beta(Q2d, r2d, G_beta, r_1d): + def _compute_alpha_beta( + self, + Q2d: torch.Tensor, + r2d: torch.Tensor, + G_beta: torch.Tensor, + r_1d: torch.Tensor, + ) -> tuple[torch.Tensor, torch.Tensor]: """ Compute Yoshimoto-Omote alpha(Q) and beta(Q) integrals used for density estimation. - This is an internal helper that performs the r-integrals via trapezoidal integration. """ - Qsafe = np.where(Q2d == 0.0, 1e-12, Q2d) - alpha_int = -4 * np.pi * r2d * np.sin(Qsafe * r2d) / Qsafe - beta_int = G_beta[None, :] * np.sin(Qsafe * r2d) / Qsafe - alpha = np.trapz(alpha_int, x=r_1d, axis=1) - beta = np.trapz(beta_int, x=r_1d, axis=1) + Qsafe = torch.where( + Q2d == 0.0, + torch.tensor(1e-12, device=self.device, dtype=torch.float32), + Q2d, + ) + alpha_int = -4 * torch.pi * r2d * torch.sin(Qsafe * r2d) / Qsafe + beta_int = G_beta.unsqueeze(0) * torch.sin(Qsafe * r2d) / Qsafe + alpha = torch.trapezoid(alpha_int, x=r_1d, dim=1) + beta = torch.trapezoid(beta_int, x=r_1d, dim=1) return alpha, beta # ------------------------------------------------------------------ - # Analysis method stubs (py4DSTEM-style API) + # Analysis method stubs # ------------------------------------------------------------------ - # TODO: linting and docstrings + # TODO: add beamstop mask support (mask diffraction-space pixels before + # azimuthal averaging, e.g. to exclude a beam stop shadow) + def calculate_radial_mean( self, mask_realspace: NDArray | None = None, returnval: bool = False, - ): + ) -> torch.Tensor | None: """ Calculate the radial mean intensity from the Polar4dSTEM dataset. @@ -522,43 +500,46 @@ def calculate_radial_mean( Boolean mask in real space used to select probe positions. If ``None``, all probe positions are used. Must have shape (scan_y, scan_x) where True means "include". - (If using rectangle-corner inputs, pass them through - `_get_mask_bool` before calling this method.) returnval : bool, optional - If True, return the computed 1D radial mean array. + If True, return the computed 1D radial mean tensor. Returns ------- - radial_mean : np.ndarray or None + radial_mean : torch.Tensor or None If `returnval=True`, returns the 1D radial mean intensity (Nk,). - Otherwise returns None unless `returnfig=True`. + Otherwise returns None. """ + polar_data = self.polar_tensor # shape: (scan_y, scan_x, phi, k) - # init radial data array if mask_realspace is None: - # calculate intensity over q-range for each probe position - radial_probe = self.polar.array.mean(axis=2) # axis 0: ry, 1: rx, 2: theta, 3: q - # average over all probe positions - self.radial_mean = np.mean(radial_probe, axis=(0, 1)) - - elif mask_realspace is not None: - masked_polar = self.polar.array[mask_realspace] # (N_valid, N_theta, N_k) - radial_probe = masked_polar.mean(axis=1) - # average over all probe positions, only those unmasked - self.radial_mean = radial_probe.mean(axis=0) + # intensity over q-range for each probe position then average + radial_probe = polar_data.mean(dim=2) # dim 2: theta + self.radial_mean = radial_probe.mean(dim=(0, 1)) + else: + mask_torch = torch.from_numpy(mask_realspace).to(device=self.device) + masked_polar = polar_data[mask_torch] # (N_valid, N_theta, N_k) + # intensity over q-range of each unmasked probe position + radial_probe = masked_polar.mean(dim=1) + # average over unmasked probe positions + self.radial_mean = radial_probe.mean(dim=0) if returnval: return self.radial_mean else: - return + return None - def fit_bg(self, Ik, kmin, kmax): + def fit_bg( + self, + Ik: torch.Tensor, + kmin: float, + kmax: float, + ) -> tuple[torch.Tensor, torch.Tensor]: """ Fit a smooth background B(k) to a radial intensity curve I(k) using - non-linear least squares (SciPy `curve_fit`), with a weighting that - downweights the low-k region and emphasizes higher k. + PyTorch LBFGS optimizer, with weighting that downweights the low-k + region and emphasizes higher k. - The fitted function uses the following form: + The fitted function uses the following form (adopted from py4dstem): B(k) = c + i0 * exp(-k^2 / (2 s0^2)) + i1 * exp(-k^4 / (2 s1^4)) @@ -566,306 +547,297 @@ def fit_bg(self, Ik, kmin, kmax): Parameters ---------- Ik - 1D radial intensity array (Nk,). Typically produced by + 1D radial intensity tensor (Nk,). Produced by :meth:`calculate_radial_mean`. kmin, kmax k-range (in the same units as the internally constructed `k` grid) - used to build the low-k weighting mask. (Currently k is derived from - `self.qq` with a calibration factor.) + used to build the low-k weighting mask. Returns ------- - bg : np.ndarray + bg : torch.Tensor Fitted background curve B(k), shape (Nk,). - f : np.ndarray + f : torch.Tensor Background minus the constant offset, f(k) = B(k) - c, or functionally - similar to ⟨f⟩²(k) + similar to ^2(k) """ - - k = self.qq - - int_mean = np.mean(Ik) + k = self._to_torch(np.asarray(self.qq)) k2 = k**2 + # normalize intensity + int_mean = Ik.mean() + Ik_norm = Ik / int_mean # initial guesses - const_bg = np.min(Ik) / int_mean - int0 = np.median(Ik) / int_mean - const_bg - sigma0 = np.mean(k) - p0 = [const_bg, int0, sigma0, int0, sigma0] - - dk = k[1] - k[0] - k_width = kmax - kmin - mask_low = ( - np.sin( - np.clip( - (k - kmin) / k_width, - 0, - 1, - ) - * np.pi - / 2.0, - ) - ** 2 + const_bg = float(Ik_norm.min()) + int0 = float(Ik_norm.median()) - const_bg + sigma0 = float(k.mean()) + # ensure positive values + const_bg = max(const_bg, 1e-6) + int0 = max(int0, 1e-6) + sigma0 = max(sigma0, 1e-6) + + init_vals = torch.tensor( + [const_bg, int0, sigma0, int0, sigma0], + device=self.device, + dtype=torch.float32, ) - # weighting function for fitting atomic scattering factors - weights_fit = np.divide( - 1, - mask_low, - where=mask_low > 1e-4, + # Map to unconstrained space via inverse softplus: x = y + log(1 - exp(-y)) + # For numerical stability, clamp init_vals away from zero + init_vals = torch.clamp(init_vals, min=1e-6) + theta = init_vals + torch.log(-torch.expm1(-init_vals)) + theta = theta.clone().detach().requires_grad_(True) + optimizer = torch.optim.LBFGS( + [theta], + lr=1.0, + max_iter=20, + tolerance_grad=1e-7, + tolerance_change=1e-9, + line_search_fn="strong_wolfe", ) - weights_fit[mask_low <= 1e-4] = np.inf - # Scale weighting to favour high k values - weights_fit *= k[-1] - 0.9 * k + dk - - # bounds - lb = [0, 0, 0, 0, 0] - ub = [np.inf, np.inf, np.inf, np.inf, np.inf] - - # fit normalized data - kwargs = dict(sigma=weights_fit, p0=p0, bounds=(lb, ub), xtol=1e-8, maxfev=10000) - - coefs, pcov = curve_fit(self._scattering_model, k2, Ik / int_mean, **kwargs) - - # rescale back to original intensity units (same as script) - coefs = np.array(coefs, float) - coefs[0] *= int_mean - coefs[1] *= int_mean - coefs[3] *= int_mean - - bg = self._scattering_model(k2, *coefs) - f = bg - coefs[0] # "form factor" without constant offset, like the script + # k-dependent fitting weights + weights = self._compute_fit_weights(k, kmin, kmax) + + prev_loss = torch.tensor(float("inf")) + max_outer_iter = 100 + tol = 1e-8 + for step in range(max_outer_iter): + loss = optimizer.step(lambda: self._closure(optimizer, theta, k2, Ik_norm, weights)) + if torch.abs(prev_loss - loss) < tol: + break + prev_loss = loss + + # final params + with torch.no_grad(): + c = F.softplus(theta[0]) + i0 = F.softplus(theta[1]) + s0 = F.softplus(theta[2]) + i1 = F.softplus(theta[3]) + s1 = F.softplus(theta[4]) + # undo normalization + c_scaled = c * int_mean + i0_scaled = i0 * int_mean + i1_scaled = i1 * int_mean + # compute bg + bg = self._scattering_model_torch(k2, c_scaled, i0_scaled, s0, i1_scaled, s1) + f = bg - c_scaled return bg, f - def calculate_pair_dist_function( + def calculate_Gr( self, - k_min: float = 0.05, + k_min: float | None = None, k_max: float | None = None, - k_width: float = 0.25, k_lowpass: float | None = None, k_highpass: float | None = None, r_min: float = 0.0, r_max: float = 20.0, r_step: float = 0.02, mask_realspace: NDArray | None = None, - calculate_pdf: bool = False, - density: float | None = None, damp_origin_oscillations: bool = False, - set_pdf_positive: bool = False, + r_cut: float = 0.8, returnval: bool = False, - ): + ) -> list[NDArray] | None: """ - Calculate the (reduced) pair distribution function from a 4D-STEM dataset. + Calculate the reduced pair distribution function G(r) from a 4D-STEM dataset. This routine: * Computes the radial mean intensity I(k) from self.polar (optionally restricted to a real-space mask). - * Fit a smooth background B(k) and associated f(k) using :meth:`fit_bg`. - * Estimates and subtracts a background from I(k). + * Fits a smooth background B(k) and associated f(k) using :meth:`fit_bg`. * Constructs the reduced structure factor F(k) with optional low/highpass filtering. - * Apply a window in k (low-k sin^2 ramp × Lorch high-k taper) - * Compute the reduced PDF using a discrete sine transform: - G(r) = sum_k sin(2π k r) * F_windowed(k) - * If `calculate_pdf=True`, g(r) is computed from G(r) using: - g(r) = 1 + G(r) / (4π r ρ0) - with ρ0 either provided by the user (`density`) or estimated via - :meth:`estimate_density`. - - The computed quantities are also stored on the instance as: - * self.radial_mean – radial mean intensity I(k) (via calculate_radial_mean) - * self.bg – background bg(k) - * self.Sk – structure factor (computed as 1 + (Ik - bg)/f) - * self.Fk – unwindowed reduced structure function F(k) - * self.Fk_masked – windowed reduced structure function F(k) - * self.r – r grid (in angstroms) - * self.reduced_pdf – reduced PDF G(r) - * self.pdf – PDF g(r) (if computed) + * Applies a window in k (low-k sin^2 ramp x Lorch high-k taper). + * Computes the reduced PDF using a discrete sine transform: + G(r) = sum_k sin(2*pi*k*r) * F_windowed(k) + + If ``damp_origin_oscillations=True``, :meth:`estimate_density` is called + and the corrected F(k)/G(r) are stored as ``self.Fk_damped`` and + ``self.reduced_pdf_damped``. The estimated density is cached in + ``self.rho0`` so that a subsequent :meth:`calculate_gr` call can reuse it. + + Stored attributes: + * self.radial_mean, self.Ik, self.bg, self.Fk, self.Fk_masked + * self.Sk, self.r, self.reduced_pdf + * self.rho0, self.Fk_damped, self.reduced_pdf_damped (if damping) Parameters ---------- k_min : float, optional - Minimum k (Å⁻¹) to use when building masks and transforms. If None, - `self.kmin` is set to `k.min()`. + Minimum k (A^-1) for masks and transforms. k_max : float or None, optional - Maximum k (Å⁻¹) to use when building masks and transforms. If None, - `self.kmax` is set to `k.max()`. - k_width : float, optional - Width parameter (in Å⁻¹) intended for edge masks. Note: in the current implementation - this parameter is not yet used as a true "width"; the code uses `k_width = kmax-kmin`. + Maximum k (A^-1) for masks and transforms. k_lowpass : float or None, optional - If provided and > 0, applies a low-pass Gaussian filter to F(k) with - sigma = k_lowpass / dk, where dk is the k-grid spacing. + Low-pass Gaussian filter sigma in k-space. k_highpass : float or None, optional - If provided and > 0, constructs a low-pass filtered copy of F(k) with - sigma = k_highpass / dk and subtracts it from F(k), effectively - applying a high-pass filter. + High-pass Gaussian filter sigma in k-space. r_min : float, optional - Minimum r (Å) for the real-space grid used to compute G(r). + Minimum r (A) for the real-space grid. r_max : float, optional - Maximum r (Å) for the real-space grid used to compute G(r). + Maximum r (A) for the real-space grid. r_step : float, optional - Step size in r (Å) for the real-space grid. + Step size in r (A) for the real-space grid. mask_realspace : NDArray or None, optional - Real-space mask specifying which probe positions (rx, ry) to include. - Either: - * A boolean array of shape (rx, ry) where True means “include this - probe position”, or - * An array-like of shape (2, 2) giving two opposite (rx, ry) corner - points that define a rectangular region of interest. - If None, all probe positions are used. - calculate_pdf - If True, compute g(r) and store it to `self.pdf`. - density - If provided, use this number density (atoms/Å^3) when computing g(r). - If None and `calculate_pdf=True`, density is estimated using :meth:`estimate_density`. - damp_origin_oscillations - If True, compute a density correction and replace the stored F(k)/G(r) with the - corrected versions returned by :meth:`estimate_density`. - set_pdf_positive - If True, sets negative values to 0. + Boolean real-space mask selecting probe positions. + damp_origin_oscillations : bool, optional + If True, run :meth:`estimate_density` and store corrected F(k)/G(r). + r_cut : float, optional + Minimum radial distance (A) for peak search in density estimation. + Forwarded to :meth:`estimate_density`. returnval : bool, optional - If True, the function returns (r, G(r), g(r)). If - False, no numerical results are returned (but attributes on `self` - are still updated). - + If True, return ``[r, G(r)]`` as numpy arrays. Returns ------- - results : list[np.ndarray] or None - If `returnval=True`, returns [r, reduced_pdf, pdf] where: - - r is the real-space grid (Nr,) - - reduced_pdf is G(r) (Nr,) - - pdf is g(r) (Nr,) or None if `calculate_pdf=False` - Otherwise returns None. + list[np.ndarray] or None """ - k_width = np.array(k_width) - if k_width.size == 1: - k_width = k_width * np.ones(2) - - k = self.qq + # this is missing a 2pi term that we add back during the pdf calc later + k_np = np.asarray(self.qq) + k = self._to_torch(k_np) dk = k[1] - k[0] - - self.kmax = k_max if k_max is not None else k.max() - self.kmin = k_min if k_min is not None else k.min() - # BUG: implement k_width properly - k_width = self.kmax - self.kmin + # small epsilon to avoid division by very small k values + k_safe = torch.clamp(k, min=1e-10) + self.kmax = k_max if k_max is not None else float(k.max()) + self.kmin = k_min if k_min is not None else float(k.min()) mask_bool = self._get_mask_bool(mask_realspace) - Ik = self.calculate_radial_mean(mask_realspace=mask_bool, returnval=True) - bg, f = self.fit_bg(Ik, self.kmin, self.kmax) - - Fk = (Ik - bg) * k / f - - # band pass filtering - if ( - k_lowpass is not None - and k_lowpass > 0.0 - and k_highpass is not None - and k_highpass > 0.0 - ): - if k_highpass > k_lowpass: - raise ValueError( - "Invalid band-pass parameters: k_highpass > k_lowpass. " - "Gaussian band-pass filtering requires k_highpass < k_lowpass " - "because these parameters are smoothing widths." - ) - Fk_low = gaussian_filter1d(Fk, sigma=k_lowpass / dk, mode="nearest") - Fk_high = gaussian_filter1d(Fk, sigma=k_highpass / dk, mode="nearest") - Fk = Fk_high - Fk_low - elif k_lowpass is not None and k_lowpass > 0.0: - Fk = gaussian_filter1d(Fk, sigma=k_lowpass / dk, mode="nearest") - elif k_highpass is not None and k_highpass > 0.0: - Fk_low = gaussian_filter1d(Fk, sigma=k_highpass / dk, mode="nearest") - Fk = Fk - Fk_low - - # Apply wk to F(Q) and rescale + # prevent division by near-zero values which cause NaNs at high k + f_safe = torch.clamp(f, min=1e-10 * f.max()) + + Fk = (Ik - bg) * k_safe / f_safe + Fk = self._frequency_filtering(Fk, k_lowpass, k_highpass, dk) + # Compute Sk from Fk BEFORE applying the 2pi scaling, + # so that estimate_density corrections are on the same scale + self.Sk = torch.ones_like(k) + mask = k > 0 + self.Sk = torch.where(mask, 1.0 + (Fk / k_safe), self.Sk) + # apply that missing 2pi factor + Fk = Fk * 2 * torch.pi + # damp edges with lorch window wk = self._lorch_window(k, self.kmin, self.kmax) - Fk_win = Fk * wk * 2 * np.pi + Fk_win = Fk * wk - r = np.arange(r_min, r_max, r_step) - ra, ka = np.meshgrid(r, k) - # incorrectly scaled in py4dstem , should include 2pi factor in dk and Fk like below + r = torch.arange(r_min, r_max, r_step, device=self.device, dtype=torch.float32) + ka, ra = torch.meshgrid(k, r, indexing="ij") + # compute reduced PDF using discrete sine transform reduced_pdf = ( - (2 / np.pi) + (2 / torch.pi) * dk * 2 - * np.pi - * np.sum( - np.sin(2 * np.pi * ra * ka) * Fk_win[:, None], - axis=0, + * torch.pi + * torch.sum( + torch.sin(2 * torch.pi * ra * ka) * Fk_win[:, None], + dim=0, ) ) reduced_pdf[0] = 0 # physically must be at 0 when r = 0 self.Ik = Ik self.bg = bg - self.Fk = Fk * 2 * np.pi + self.Fk = Fk self.Fk_masked = Fk_win - self.r = r - self.reduced_pdf = reduced_pdf + self._r = r + self._reduced_pdf = reduced_pdf - denscorr = None - if damp_origin_oscillations or (calculate_pdf and density is None): - self.Sk = np.ones_like(k, dtype=float) - mask = k > 0 - self.Sk[mask] = 1.0 + (Fk[mask] / k[mask]) - self.Sk[~mask] = 1.0 # or np.nan, depending on preference + # Sk was already computed above (before 2pi scaling) - denscorr = self.estimate_density( + if damp_origin_oscillations: + density_est = self.estimate_density( + r_cut=r_cut, max_iter=20, tol_percent=1e-1, ) - - if damp_origin_oscillations: - self.Fk_damped = denscorr[1] - self.reduced_pdf_damped = denscorr[2] - else: - self.reduced_pdf_damped = self.reduced_pdf + self.rho0 = density_est[0] + self.Fk_damped = density_est[1] + self.reduced_pdf_damped = density_est[2] if returnval: Gr = getattr(self, "reduced_pdf_damped", None) if Gr is None: - Gr = self.reduced_pdf - results = [self.r, Gr] - - # option to return pdf also using the density calculation method - # from Yoshimoto and Omote, 2022. - if calculate_pdf: - if density is None: - rho0 = denscorr[0] - # print(f"Estimated density: rho0 = {rho0:.4f} atoms / ų") - else: - print(f"Using provided density rho0 = {density:.4f} atoms / Angstrom^3") - rho0 = density + Gr = self._reduced_pdf + return [self._to_numpy(self._r), self._to_numpy(Gr)] + return None + + def calculate_gr( + self, + density: float | None = None, + r_cut: float = 0.8, + set_pdf_positive: bool = False, + returnval: bool = False, + ) -> list[NDArray] | None: + """ + Calculate the pair distribution function g(r) from G(r). - mask = r > 0 - pdf = np.ones_like(self.reduced_pdf_damped) + Requires :meth:`calculate_Gr` to have been run first. The density + rho0 is determined by (in priority order): - pdf[mask] = 1 + self.reduced_pdf_damped[mask] / (4 * np.pi * r[mask] * rho0) - pdf[~mask] = 0.0 + 1. The ``density`` argument, if provided. + 2. ``self.rho0``, if already cached from a prior :meth:`estimate_density` call + (e.g. via ``calculate_Gr(damp_origin_oscillations=True)``). + 3. A fresh call to :meth:`estimate_density` (result cached in ``self.rho0``). - if set_pdf_positive: - pdf = np.maximum(pdf, 0.0) + The G(r) used is ``self.reduced_pdf_damped`` if it exists (i.e. the user + chose damping in :meth:`calculate_Gr`), otherwise ``self.reduced_pdf``. + + Parameters + ---------- + density : float or None, optional + Number density (atoms/A^3). If None, uses cached or estimated value. + r_cut : float, optional + Minimum radial distance (A) for peak search in density estimation. + Only used when density must be estimated. Forwarded to + :meth:`estimate_density`. + set_pdf_positive : bool, optional + If True, clamp negative g(r) values to 0. + returnval : bool, optional + If True, return ``[r, g(r)]`` as numpy arrays. - self.pdf = pdf + Returns + ------- + list[np.ndarray] or None + """ + if self._reduced_pdf is None or self._r is None: + raise RuntimeError("Run calculate_Gr() before calculate_gr().") + + # Determine density + if density is not None: + rho0 = density + elif self.rho0 is not None: + rho0 = self.rho0 + else: + density_est = self.estimate_density( + r_cut=r_cut, + max_iter=20, + tol_percent=1e-1, + ) + self.rho0 = density_est[0] + rho0 = self.rho0 + + # Use damped G(r) if the user opted into damping, otherwise undamped + Gr = getattr(self, "reduced_pdf_damped", None) + if Gr is None: + Gr = self._reduced_pdf - if returnval: - results.append(self.pdf) + r = self._r + mask = r > 0 + pdf = torch.ones_like(Gr) + pdf = torch.where(mask, 1 + Gr / (4 * torch.pi * r * rho0), torch.zeros_like(pdf)) + if set_pdf_positive: # negative values are unphysical + pdf = torch.maximum(pdf, torch.zeros_like(pdf)) + self._pdf = pdf if returnval: - return results - else: - return + return [self._to_numpy(self._r), self._to_numpy(self._pdf)] + return None def estimate_density( self, - max_iter: int = 20, + r_cut: float = 0.8, + max_iter: int = 40, tol_percent: float = 1e-4, - ) -> Tuple[float, np.ndarray, np.ndarray, np.ndarray]: + ) -> tuple[float, torch.Tensor, torch.Tensor]: """ - Estimate number density rho0 (atoms/Å^3) and compute a corrected G(r). + Estimate number density rho0 (atoms/A^3) and compute a corrected G(r). This method implements an iterative Q-space density estimation by Yoshimoto & Omote (2022). It uses the structure factor `self.Sk` and @@ -873,12 +845,15 @@ def estimate_density( corrected S(k) so that the implied G(r) is more physically consistent at low r. - This method requires that :meth:`calculate_pair_dist_function` has already - been run, because it depends on `self.Sk`, `self.reduced_pdf`, `self.r`, + This method requires that :meth:`calculate_Gr` has already been run, + because it depends on `self.Sk`, `self.reduced_pdf`, `self.r`, and the k-window bounds (`self.kmin`, `self.kmax`). Parameters ---------- + r_cut : float, optional + Minimum radial distance (A) for the peak search used to determine + the correction interval. Peaks below this distance are ignored. max_iter : int, optional Maximum number of Q-space iterations. tol_percent : float, optional @@ -888,89 +863,84 @@ def estimate_density( Returns ------- rho0 : float - Estimated microscopic number density (atoms/Å^3). - Fk_win_damped : np.ndarray + Estimated microscopic number density (atoms/A^3). + Fk_win_damped : torch.Tensor Windowed corrected reduced structure function used for the transform. - G_cor : np.ndarray + G_cor : torch.Tensor Reduced PDF G(r) with dampened oscillations near origin. """ - if self.Sk is None or self.reduced_pdf is None or self.r is None: - raise RuntimeError("Run calculate_pair_dist_function() before estimate_density().") + if self.Sk is None or self._reduced_pdf is None or self._r is None: + raise RuntimeError("Run calculate_Gr() before estimate_density().") - k = self.qq + k = self._to_torch(np.asarray(self.qq)) dk = k[1] - k[0] k_fit_mask = k >= self.kmin k_fit = k[k_fit_mask] - ra, ka = np.meshgrid(self.r, k) + ka, ra = torch.meshgrid(k, self._r, indexing="ij") - r_cut = 0.8 # Angstrom - mask_search = self.r >= r_cut - r_search = self.r[mask_search] - G_search = self.reduced_pdf[mask_search] + mask_search = self._r >= r_cut + r_search = self._r[mask_search] + G_search = self._reduced_pdf[mask_search] - # find primary peak - ind_max = np.argmax(G_search) + # find tallest peak and first local minimum to the left of r_peak + ind_max = torch.argmax(G_search) r_max = r_search[ind_max] - - # find first local minimum to the left of r_peak - left = self.r < r_max - if not np.any(left): - # fallback: if peak is immediately at cutoff, just use cutoff as rmin + left = self._r < r_max + if not torch.any(left): + # If peak is immediately at cutoff, just use cutoff as rmin rmin = r_cut else: - r_left = self.r[left] - G_left = self.reduced_pdf[left] - - mins = np.where((G_left[1:-1] < G_left[:-2]) & (G_left[1:-1] < G_left[2:]))[0] + 1 + r_left = self._r[left] + G_left = self._reduced_pdf[left] + mins_cond = (G_left[1:-1] < G_left[:-2]) & (G_left[1:-1] < G_left[2:]) + # fix indexing from slicing with +1 + mins_indices = torch.where(mins_cond)[0] + 1 # minimum closest to the peak, else global min in left interval - rmin = r_left[mins[-1]] if mins.size else r_left[np.argmin(G_left)] + if mins_indices.numel() > 0: + rmin = float(r_left[mins_indices[-1]]) + else: + rmin = float(r_left[torch.argmin(G_left)]) - # restrict r to [0, rmin] for alpha/beta integrals - r_mask = (self.r >= 0.0) & (self.r <= rmin) - r_short = self.r[r_mask] - G_short = self.reduced_pdf[r_mask] + # Restrict r to [0, rmin] for the correction + r_mask = (self._r >= 0.0) & (self._r <= rmin) + r_short = self._r[r_mask] + G_short = self._reduced_pdf[r_mask] + k_fit_scaled = k_fit * 2 * torch.pi + k2d_fit, r2d_fit = torch.meshgrid(k_fit_scaled, r_short, indexing="ij") - # iterative refinement of rho0 and S(k) + # Iterative refinement of rho0 and S(k) + rho0 = 0.0 rho0_prev = None - Sk_cor = self.Sk.copy() - G_cor = self.reduced_pdf.copy() - - # use current G(r) (from Sk_cor) in beta(Q) + Sk_cor = self.Sk.clone() + G_cor = self._reduced_pdf.clone() + Fk_win_damped = self.Fk_masked.clone() + # start with uncorrected Gr G_beta = G_short - k_fit = k_fit * 2 * np.pi + wk = self._lorch_window(k, self.kmin, self.kmax) for j in range(max_iter): if j > 0: G_beta = G_cor[r_mask] - k2d_fit, r2d_fit = np.meshgrid(k_fit, r_short, indexing="ij") + # calculate alpha/beta for S(k) adjustment alpha, beta = self._compute_alpha_beta(k2d_fit, r2d_fit, G_beta, r_short) - rho0 = np.sum(alpha * beta) / np.sum(alpha**2) - + rho0 = float(torch.sum(alpha * beta) / torch.sum(alpha**2)) if rho0_prev is not None: Rj = np.sqrt(((rho0_prev - rho0) ** 2) / (rho0**2)) * 100.0 if Rj < tol_percent: - # print( - # f"Converged after {j} iterations: rho0 = {rho0:.4f} atoms / ų, Rj = {Rj:.4f}%" - # ) break - # update S_cor(Q) + # Update S_cor(k) and G_cor Sk_cor[k_fit_mask] = Sk_cor[k_fit_mask] - beta + rho0 * alpha Fk_cor = k * (Sk_cor - 1.0) - - wk = self._lorch_window(k, self.kmin, self.kmax) - - Fk_win_damped = Fk_cor * wk * 2 * np.pi - + Fk_win_damped = Fk_cor * wk * 2 * torch.pi G_cor = ( - (2.0 / np.pi) + (2.0 / torch.pi) * dk * 2 - * np.pi - * np.sum(np.sin(2 * np.pi * ka * ra) * Fk_win_damped[:, None], axis=0) + * torch.pi + * torch.sum(torch.sin(2 * torch.pi * ka * ra) * Fk_win_damped[:, None], dim=0) ) G_cor[0] = 0.0 - rho0_prev = rho0 return rho0, Fk_win_damped, G_cor @@ -981,14 +951,13 @@ def estimate_density( PlotName = Literal[ "radial_mean", - "background", + "background_fits", "reduced_sf", "reduced_pdf", "pdf", + "oscillation_damping", ] - from typing import Optional, Tuple - def _apply_xrange( self, x: NDArray, @@ -1016,7 +985,7 @@ def plot_pdf_results( qmax: float | None = None, rmin: float | None = None, rmax: float | None = None, - figsize: tuple[float, float] = (8, 4), + figsize: tuple[float, float] = (6, 4), returnfigs: bool = False, ): """ @@ -1024,7 +993,7 @@ def plot_pdf_results( Examples -------- - pdfc.calculate_pair_dist_function(...) + pdfc.calculate_Gr(...) pdfc.plot(["radial_mean", "background", "reduced_pdf"]) """ mapping = { @@ -1048,33 +1017,6 @@ def plot_pdf_results( return figs if returnfigs else None - def _auto_ylim_after_direct_beam_trough(self, y, *, scale=2.0, smooth_sigma=2.0): - y = np.asarray(y, dtype=float) - if y.size < 10: - return None - - # direct beam peak is usually the first big max; assume it's at/near index 0 - # find first local minimum after index 0 - dy = np.diff(y) - mins = np.where((dy[:-1] < 0) & (dy[1:] > 0))[0] + 1 - - if mins.size == 0: - # fallback: ignore first 5% if we can't find a trough - start = max(1, int(0.05 * y.size)) - else: - start = int(mins[0]) - - y_use = y[start:] - y_use = y_use[np.isfinite(y_use)] - if y_use.size == 0: - return None - - ymax = np.max(y_use) - if not np.isfinite(ymax) or ymax <= 0: - return None - - return (0.0, scale * ymax) - def plot_radial_mean( self, qmin: float | None = None, @@ -1092,7 +1034,7 @@ def plot_radial_mean( raise RuntimeError("Radial mean intensity has not been calculated yet.") x = np.asarray(self.qq) - y = np.asarray(self.radial_mean) + y = self._to_numpy(self.radial_mean) x, y = self._apply_xrange(x, y, qmin, qmax) fig, ax = plt.subplots(figsize=figsize) @@ -1102,9 +1044,6 @@ def plot_radial_mean( ax.set_title("Radial Mean Intensity vs Scattering Vector") ax.legend() ax.set_yscale("log") - # ylim = self._auto_ylim_after_direct_beam_trough(self.radial_mean, scale=2.0) - # if ylim is not None: - # ax.set_ylim(*ylim) plt.tight_layout() if returnfig: @@ -1112,16 +1051,6 @@ def plot_radial_mean( else: plt.show() - def plot_radial_var_norm( - self, - figsize: tuple[float, float] = (8, 4), - returnfig: bool = False, - ): - """ - Stub for plotting normalized radial variance vs scattering vector. - """ - raise NotImplementedError("plot_radial_var_norm is not implemented yet.") - def plot_background_fits( self, qmin: float | None = None, @@ -1138,10 +1067,10 @@ def plot_background_fits( raise RuntimeError("Radial mean intensity or background has not been calculated yet.") x = np.asarray(self.qq) - y1 = np.asarray(self.radial_mean) + y1 = self._to_numpy(self.radial_mean) x, y1 = self._apply_xrange(x, y1, qmin, qmax) x = np.asarray(self.qq) - y2 = np.asarray(self.bg) + y2 = self._to_numpy(self.bg) x, y2 = self._apply_xrange(x, y2, qmin, qmax) fig, ax = plt.subplots(figsize=figsize) @@ -1153,9 +1082,6 @@ def plot_background_fits( ax.legend() ax.set_yscale("log") plt.tight_layout() - # ylim = self._auto_ylim_after_direct_beam_trough(self.radial_mean, scale=2.0) - # if ylim is not None: - # ax.set_ylim(*ylim) if returnfig: return fig @@ -1182,7 +1108,7 @@ def plot_reduced_sf( Fk = self.Fk_masked x = np.asarray(self.qq) - y = np.asarray(Fk) + y = self._to_numpy(Fk) x, y = self._apply_xrange(x, y, qmin, qmax) fig, ax = plt.subplots(figsize=figsize) @@ -1209,22 +1135,27 @@ def plot_reduced_pdf( """ Plotting reduced PDF g(r). """ - if self.reduced_pdf is None: + if self._reduced_pdf is None: raise RuntimeError("Reduced PDF has not been calculated yet.") Gr = getattr(self, "reduced_pdf_damped", None) if Gr is None: - Gr = self.reduced_pdf + Gr = self._reduced_pdf - x = np.asarray(self.r) - y = np.asarray(Gr) - x, y = self._apply_xrange(x, y, qmin, qmax) + x = self._to_numpy(self._r) + y = self._to_numpy(Gr) + x, y = self._apply_xrange(x, y, rmin, rmax) # Find radial value of primary peak and trough for y-limits - ind_max = np.argmax(y) - y_max = y[ind_max] - - ind_min = np.argmin(y) - y_min = y[ind_min] + # Filter out NaN and Inf values to avoid plot errors + valid_mask = np.isfinite(y) + if np.any(valid_mask): + y_valid = y[valid_mask] + y_max = np.max(y_valid) + y_min = np.min(y_valid) + else: + # Fallback if all values are invalid + y_max = 1.0 + y_min = -1.0 yrange = y_max - y_min pad = padding_frac * yrange @@ -1253,20 +1184,24 @@ def plot_pdf( """ Plotting pair distribution function g(r). """ - if self.reduced_pdf is None or self.pdf is None: + if self._reduced_pdf is None or self._pdf is None: raise RuntimeError("Reduced PDF or PDF has not been calculated yet.") - x = np.asarray(self.r) - y = np.asarray(self.pdf) - x, y = self._apply_xrange(x, y, qmin, qmax) + x = self._to_numpy(self._r) + y = self._to_numpy(self._pdf) + x, y = self._apply_xrange(x, y, rmin, rmax) # Find radial value of primary peak - ind_max = np.argmax(y) - y_max = y[ind_max] - - ind_min = np.argmin(y) - y_min = y[ind_min] - + # Filter out NaN and Inf values to avoid plot errors + valid_mask = np.isfinite(y) + if np.any(valid_mask): + y_valid = y[valid_mask] + y_max = np.max(y_valid) + y_min = np.min(y_valid) + else: + # Fallback if all values are invalid + y_max = 1.0 + y_min = -1.0 yrange = y_max - y_min pad = padding_frac * yrange @@ -1292,34 +1227,51 @@ def plot_oscillation_damping( figsize: tuple[float, float] = (8, 4), returnfig: bool = False, ): + if ( + self.Fk_masked is None + or not hasattr(self, "Fk_damped") + or not hasattr(self, "reduced_pdf_damped") + ): + raise RuntimeError( + "Oscillation damping data not available. " + "Run calculate_Gr(damp_origin_oscillations=True) first." + ) + k = np.asarray(self.qq) + # Convert torch tensors to numpy for plotting + Fk_masked = self._to_numpy(self.Fk_masked) + Fk_damped = self._to_numpy(self.Fk_damped) + r = self._to_numpy(self._r) + reduced_pdf = self._to_numpy(self._reduced_pdf) + reduced_pdf_damped = self._to_numpy(self.reduced_pdf_damped) + fig, axes = plt.subplots(2, 2, figsize=figsize) # F(k) axS_top = axes[0, 0] axS_res = axes[1, 0] - axS_top.plot(k, self.Fk_masked, label="F_obs(k)", color="gray") - axS_top.plot(k, self.Fk_damped, label="F_cor(k)", color="red") - axS_top.set_xlabel("k (Å$^{-1}$)") + axS_top.plot(k, Fk_masked, label="F_obs(k)", color="gray") + axS_top.plot(k, Fk_damped, label="F_cor(k)", color="red") + axS_top.set_xlabel("k (A$^{-1}$)") axS_top.set_ylabel("F(k)") axS_top.legend() - axS_res.plot(k, self.Fk_damped - self.Fk_masked, color="blue") - axS_res.set_xlabel("k (Å$^{-1}$)") + axS_res.plot(k, Fk_damped - Fk_masked, color="blue") + axS_res.set_xlabel("k (A$^{-1}$)") axS_res.set_ylabel("F_cor - F_obs") # G(r) axG_top = axes[0, 1] axG_res = axes[1, 1] - axG_top.plot(self.r, self.reduced_pdf, label="G_obs(r)", color="gray") - axG_top.plot(self.r, self.reduced_pdf_damped, label="G_cor(r)", color="red") - axG_top.set_xlabel("r (Å)") + axG_top.plot(r, reduced_pdf, label="G_obs(r)", color="gray") + axG_top.plot(r, reduced_pdf_damped, label="G_cor(r)", color="red") + axG_top.set_xlabel("r (A)") axG_top.set_ylabel("G(r)") axG_top.legend() - axG_res.plot(self.r, self.reduced_pdf_damped - self.reduced_pdf, color="blue") - axG_res.set_xlabel("r (Å)") + axG_res.plot(r, reduced_pdf_damped - reduced_pdf, color="blue") + axG_res.set_xlabel("r (A)") axG_res.set_ylabel("G_cor - G_obs") fig.tight_layout() diff --git a/tests/diffraction/test_polar.py b/tests/diffraction/test_polar.py new file mode 100644 index 00000000..be274d09 --- /dev/null +++ b/tests/diffraction/test_polar.py @@ -0,0 +1,409 @@ +import numpy as np +import pytest + +from quantem.core.datastructures.dataset2d import Dataset2d +from quantem.core.datastructures.dataset4dstem import Dataset4dstem +from quantem.core.datastructures.polar4dstem import Polar4dstem, auto_origin_id +from quantem.diffraction.polar import PairDistributionFunction + +# ============================================================================ +# Fixtures +# ============================================================================ + + +@pytest.fixture +def synthetic_diffraction_pattern(): + """Create a synthetic diffraction pattern with concentric rings.""" + ny, nx = 256, 256 + y, x = np.ogrid[:ny, :nx] + cy, cx = (ny - 1) / 2.0, (nx - 1) / 2.0 + + # Create rings with Gaussian profiles at specific radii + pattern = np.zeros((ny, nx), dtype=np.float32) + ring_radii = [10, 20, 30, 40] + r = np.sqrt((y - cy) ** 2 + (x - cx) ** 2) + for radius in ring_radii: + pattern += 100 * np.exp(-((r - radius) ** 2) / (2 * 2**2)) + # central beam + pattern += 1000 * np.exp(-(r**2) / (2 * 3**2)) + # noise + rng = np.random.default_rng(42) + pattern += rng.poisson(5, size=(ny, nx)) + + return pattern.astype(np.float32) + + +@pytest.fixture +def synthetic_4dstem_dataset(synthetic_diffraction_pattern): + """Create a synthetic 4D-STEM dataset with 3x3 scan.""" + scan_y, scan_x = 3, 3 + ny, nx = synthetic_diffraction_pattern.shape + + array_4d = np.zeros((scan_y, scan_x, ny, nx), dtype=np.float32) + for iy in range(scan_y): + for ix in range(scan_x): + # Add slight variations + rng = np.random.default_rng(42 + iy * scan_x + ix) + variation = 1.0 + 0.1 * rng.standard_normal() + array_4d[iy, ix] = synthetic_diffraction_pattern * variation + + return Dataset4dstem.from_array( + array=array_4d, + name="test_4dstem", + origin=(0, 0, 0, 0), + sampling=(1.0, 1.0, 0.015, 0.015), + units=["nm", "nm", "1/Angstrom", "1/Angstrom"], + signal_units="counts", + ) + + +@pytest.fixture +def synthetic_dataset2d(synthetic_diffraction_pattern): + """Create a synthetic 2D diffraction dataset.""" + return Dataset2d.from_array( + array=synthetic_diffraction_pattern, + name="test_2d_diffraction", + origin=(0, 0), + sampling=(0.015, 0.015), + units=["1/Angstrom", "1/Angstrom"], + signal_units="counts", + ) + + +# ============================================================================ +# Test PairDistributionFunction Construction +# ============================================================================ + + +class TestPairDistributionFunctionConstruction: + """Test PairDistributionFunction initialization from various input types.""" + + def test_from_data_with_dataset4dstem(self, synthetic_4dstem_dataset): + """Test construction from a Dataset4dstem object.""" + pdf = PairDistributionFunction.from_data( + synthetic_4dstem_dataset, + find_origin=False, + ) + assert isinstance(pdf.polar, Polar4dstem) + assert pdf.input_data is synthetic_4dstem_dataset + assert pdf.polar.shape[0] == 3 # scan_y + assert pdf.polar.shape[1] == 3 # scan_x + assert pdf.polar.shape[2] == 180 # num_annular_bins + + def test_from_data_with_invalid_array_raises(self): + """Test that arrays with wrong dimensions raise ValueError.""" + array_1d = np.random.rand(100) + with pytest.raises(ValueError, match="only supports 2D or 4D arrays"): + PairDistributionFunction.from_data(array_1d) + + def test_direct_init_without_token_raises(self, synthetic_dataset2d): + """Test that direct __init__ without token raises RuntimeError.""" + pdf_valid = PairDistributionFunction.from_data(synthetic_dataset2d, find_origin=False) + with pytest.raises(RuntimeError, match="Use PairDistributionFunction.from_data"): + PairDistributionFunction(polar=pdf_valid.polar, device="cpu") + + def test_find_origin(self, synthetic_4dstem_dataset): + """Test automatic origin finding.""" + origin_array = auto_origin_id( + synthetic_4dstem_dataset, + ) + assert origin_array.shape == (3, 3, 2) # (scan_y, scan_x, 2) + + expected_center = 127.5 + for iy in range(3): + for ix in range(3): + row, col = origin_array[iy, ix] + assert abs(row - expected_center) < 1 + assert abs(col - expected_center) < 1 + + +# ============================================================================ +# Test Radial Mean Calculation +# ============================================================================ + + +class TestRadialMeanCalculation: + """Test radial mean intensity calculation.""" + + def test_calculate_radial_mean_with_mask(self, synthetic_4dstem_dataset): + """Test radial mean calculation with real-space mask.""" + pdf = PairDistributionFunction.from_data( + synthetic_4dstem_dataset, + find_origin=False, + ) + + mask = np.zeros((3, 3), dtype=bool) + mask[0:2, 0:2] = True + radial_mean = pdf.calculate_radial_mean( + mask_realspace=mask, + returnval=True, + ) + + assert radial_mean is not None + + +# ============================================================================ +# Test Background Fitting +# ============================================================================ + + +class TestBackgroundFitting: + """Test background fitting.""" + + def test_fit_bg_basic(self, synthetic_dataset2d): + """Test basic background fitting.""" + pdf = PairDistributionFunction.from_data( + synthetic_dataset2d, + find_origin=False, + ) + + Ik = pdf.calculate_radial_mean(returnval=True) + k = pdf._to_torch(np.asarray(pdf.qq)) + kmin, kmax = float(k.min()), float(k.max()) + bg, f = pdf.fit_bg(Ik, kmin=kmin * 0.1, kmax=kmax * 0.9) + + assert bg.shape == Ik.shape + assert f.shape == Ik.shape + # Check that background is positive + assert (bg >= 0).all() + + +# ============================================================================ +# Test PDF Calculation +# ============================================================================ + + +class TestPDFCalculation: + """Test the PDF calculation pipeline.""" + + def test_calculate_Gr_with_bandpass(self, synthetic_dataset2d): + """Test PDF calculation with bandpass filtering.""" + pdf = PairDistributionFunction.from_data( + synthetic_dataset2d, + find_origin=False, + ) + + pdf.calculate_Gr( + k_min=0.1, + k_max=2.0, + k_lowpass=0.02, + k_highpass=0.001, + ) + assert pdf.reduced_pdf is not None + + def test_calculate_Gr_with_mask(self, synthetic_4dstem_dataset): + """Test PDF calculation with real-space mask.""" + pdf = PairDistributionFunction.from_data( + synthetic_4dstem_dataset, + find_origin=False, + ) + + mask = np.zeros((3, 3), dtype=bool) + mask[0:2, 0:2] = True + pdf.calculate_Gr( + k_min=0.1, + k_max=2.0, + mask_realspace=mask, + ) + assert pdf.reduced_pdf is not None + + def test_calculate_gr_requires_Gr(self, synthetic_dataset2d): + """Test that calculate_gr raises if calculate_Gr has not been run.""" + pdf = PairDistributionFunction.from_data( + synthetic_dataset2d, + find_origin=False, + ) + + with pytest.raises(RuntimeError, match="Run calculate_Gr"): + pdf.calculate_gr(density=0.05) + + def test_calculate_gr_estimates_density(self, synthetic_dataset2d): + """Test that calculate_gr estimates density when none is provided.""" + pdf = PairDistributionFunction.from_data( + synthetic_dataset2d, + find_origin=False, + ) + + pdf.calculate_Gr(k_min=0.1, k_max=2.0) + results = pdf.calculate_gr(returnval=True) + + assert results is not None + r, gr = results + assert isinstance(gr, np.ndarray) + assert len(gr) == len(r) + assert pdf.rho0 > 0 + + def test_estimate_density_requires_Gr(self, synthetic_dataset2d): + """Test that estimate_density requires prior calculate_Gr call.""" + pdf = PairDistributionFunction.from_data( + synthetic_dataset2d, + find_origin=False, + ) + + with pytest.raises(RuntimeError, match="Run calculate_Gr"): + pdf.estimate_density() + + +# ============================================================================ +# Test Polar Transform +# ============================================================================ + + +class TestPolarTransform: + """Test polar coordinate transformation.""" + + def test_polar_transform_basic(self, synthetic_4dstem_dataset): + """Test basic polar transformation.""" + polar = synthetic_4dstem_dataset.polar_transform() + + assert isinstance(polar, Polar4dstem) + assert polar.shape[0] == 3 # scan_y + assert polar.shape[1] == 3 # scan_x + assert polar.shape[2] == 180 # num_annular_bins + assert polar.shape[3] > 0 # radial bins + + def test_polar_transform_single_origin(self, synthetic_4dstem_dataset): + """Test polar transformation with single origin broadcast to all positions.""" + origin = np.array([128.0, 128.0]) + + polar = synthetic_4dstem_dataset.polar_transform( + origin_array=origin, + ) + + assert isinstance(polar, Polar4dstem) + + def test_polar_transform_radial_range(self, synthetic_4dstem_dataset): + """Test polar transformation with custom radial range.""" + polar = synthetic_4dstem_dataset.polar_transform( + radial_min=5.0, + radial_max=50.0, + radial_step=2.0, + ) + + assert isinstance(polar, Polar4dstem) + # Check that radial dimension matches expected size + expected_n_r = int(np.ceil((50.0 - 5.0) / 2.0)) + assert polar.shape[3] == expected_n_r + + def test_polar_transform_scan_pos(self, synthetic_4dstem_dataset): + """Test polar transformation for a single scan position.""" + polar_2d = synthetic_4dstem_dataset.polar_transform( + scan_pos=(0, 0), + ) + + # should return 2D tensor (phi, r) + assert polar_2d.ndim == 2 + assert polar_2d.shape[0] == 180 # num_annular_bins + + +# ============================================================================ +# Integration Workflows +# ============================================================================ + + +class TestIntegrationWorkflows: + """Test complete end-to-end workflows.""" + + def test_complete_pdf_workflow_2d(self, synthetic_dataset2d): + """Test: 2D diffraction → polar transform → G(r) → g(r).""" + pdf = PairDistributionFunction.from_data( + synthetic_dataset2d, + find_origin=False, + ) + + Gr_results = pdf.calculate_Gr( + k_min=0.1, + k_max=2.0, + r_min=0.0, + r_max=10.0, + r_step=0.05, + returnval=True, + ) + + assert Gr_results is not None + r, Gr = Gr_results + assert not np.isnan(r).any() + assert not np.isnan(Gr).any() + assert not np.isinf(Gr).any() + assert len(r) > 0 + assert len(Gr) == len(r) + + gr_results = pdf.calculate_gr( + density=0.05, + returnval=True, + ) + + assert gr_results is not None + r_gr, gr = gr_results + assert not np.isnan(gr).any() + assert not np.isinf(gr).any() + assert len(gr) == len(r_gr) + + def test_complete_pdf_workflow_4dstem(self, synthetic_4dstem_dataset): + """Test: 4D-STEM → origin finding → polar transform → G(r).""" + pdf = PairDistributionFunction.from_data( + synthetic_4dstem_dataset, + find_origin=True, + ) + + mask = np.zeros((3, 3), dtype=bool) + mask[0:2, 0:2] = True + + pdf.calculate_Gr( + k_min=0.1, + k_max=2.0, + mask_realspace=mask, + ) + + assert pdf.reduced_pdf is not None + assert not np.isnan(pdf.reduced_pdf).any() + assert not np.isinf(pdf.reduced_pdf).any() + + def test_polar_transform_input_types(self, synthetic_diffraction_pattern): + """Test polar_transform works with numpy array, Dataset2d, Dataset4dstem.""" + # Test with Dataset2d + ds2 = Dataset2d.from_array( + array=synthetic_diffraction_pattern, + name="test", + ) + pdf_ds2 = PairDistributionFunction.from_data( + ds2, + find_origin=False, + ) + assert pdf_ds2.polar.shape[2] == 180 + + # Test with Dataset4dstem + array_4d = synthetic_diffraction_pattern[None, None, :, :] # (1, 1, ny, nx) + ds4 = Dataset4dstem.from_array(array_4d, name="test") + pdf_ds4 = PairDistributionFunction.from_data( + ds4, + find_origin=False, + ) + assert pdf_ds4.polar.shape[2] == 180 + + assert pdf_ds2.polar.shape == pdf_ds4.polar.shape + + def test_density_estimation_workflow(self, synthetic_dataset2d): + """Test: G(r) calculation → density estimation → g(r) calculation.""" + pdf = PairDistributionFunction.from_data( + synthetic_dataset2d, + find_origin=False, + ) + + pdf.calculate_Gr(k_min=0.1, k_max=2.0) + rho0, Fk_damped, G_cor = pdf.estimate_density( + max_iter=5, + tol_percent=1.0, + ) + + assert rho0 > 0 + assert np.isfinite(rho0) + + results = pdf.calculate_gr( + density=rho0, + returnval=True, + ) + + assert results is not None + r, gr = results + assert not np.isnan(gr).any() From f156f0644ed2039b6fd002266bf8db07a41c02ec Mon Sep 17 00:00:00 2001 From: Karen Ehrhardt Date: Thu, 19 Feb 2026 21:02:52 -0800 Subject: [PATCH 126/140] additional cleanup --- src/quantem/core/datastructures/dataset.py | 34 --- .../core/datastructures/dataset4dstem.py | 1 - .../core/datastructures/polar4dstem.py | 1 - src/quantem/core/io/file_readers.py | 226 ++---------------- src/quantem/diffraction/polar.py | 9 +- 5 files changed, 31 insertions(+), 240 deletions(-) diff --git a/src/quantem/core/datastructures/dataset.py b/src/quantem/core/datastructures/dataset.py index 60e22244..94744978 100644 --- a/src/quantem/core/datastructures/dataset.py +++ b/src/quantem/core/datastructures/dataset.py @@ -191,11 +191,6 @@ def sampling(self) -> NDArray: def sampling(self, value: NDArray | tuple | list | float | int) -> None: self._sampling = validate_ndinfo(value, self.ndim, "sampling") - @property - def origin_units(self) -> NDArray: - # Origin expressed in physical units: origin * sampling - return np.asarray(self.origin) * np.asarray(self.sampling) - @property def units(self) -> list[str]: return self._units @@ -373,35 +368,6 @@ def _copy_custom_attributes(self, new_dataset: Self) -> None: # Skip attributes that can't be copied pass - def coords(self, axis: int) -> Any: - """ - Coordinate array for a given axis in pixel units. - - coords(d) = arange(shape[d]) - origin[d] - """ - axis = int(axis) - if axis < 0 or axis >= self.ndim: - raise ValueError(f"axis {axis} out of bounds for ndim={self.ndim}") - - xp = self._xp - n = int(self.shape[axis]) - origin_d = float(np.asarray(self.origin)[axis]) - - return xp.arange(n, dtype=float) - origin_d - - def coords_units(self, axis: int) -> Any: - """ - Coordinate array for a given axis in physical units. - - coords_units(d) = (arange(shape[d]) - origin[d]) * sampling[d] - """ - axis = int(axis) - if axis < 0 or axis >= self.ndim: - raise ValueError(f"axis {axis} out of bounds for ndim={self.ndim}") - - sampling_d = float(np.asarray(self.sampling)[axis]) - return self.coords(axis) * sampling_d - def mean(self, axes: int | tuple[int, ...] | None = None) -> Any: """ Computes and returns mean of the data array. diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index 01c6b0d8..27ea385a 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -78,7 +78,6 @@ def __init__( _token : object | None, optional Token to prevent direct instantiation, by default None """ - print("array.shape:", array.shape) mdata_keys_4dstem = ["r_to_q_rotation_cw_deg", "ellipticity"] for k in mdata_keys_4dstem: if k not in metadata.keys(): diff --git a/src/quantem/core/datastructures/polar4dstem.py b/src/quantem/core/datastructures/polar4dstem.py index dd4fa21e..97ee3b9c 100644 --- a/src/quantem/core/datastructures/polar4dstem.py +++ b/src/quantem/core/datastructures/polar4dstem.py @@ -51,7 +51,6 @@ def __init__( metadata=metadata, _token=_token, ) - self._xp = np # workaround: Dataset.coords() references _xp self.origin_array = origin_array @classmethod diff --git a/src/quantem/core/io/file_readers.py b/src/quantem/core/io/file_readers.py index 440a74fe..5267c0fc 100644 --- a/src/quantem/core/io/file_readers.py +++ b/src/quantem/core/io/file_readers.py @@ -4,7 +4,6 @@ from typing import Any import h5py -import numpy as np from quantem.core.datastructures import Dataset as Dataset from quantem.core.datastructures import Dataset2d as Dataset2d @@ -16,136 +15,28 @@ def read_4dstem( file_path: str | PathLike, file_type: str | None = None, dataset_index: int | None = None, - scan_length: int | None = None, - scan_axis: int = 0, - transpose_scan_axes: bool = False, **kwargs, ) -> Dataset4dstem: """ - File reader for 4D-STEM data. + File reader for 4D-STEM data Parameters ---------- - file_path : str | PathLike - Path to data. - file_type : str, optional - The type of file reader needed. See RosettaSciIO for supported formats: + file_path: str | PathLike + Path to data + file_type: str + The type of file reader needed. See rosettasciio for supported formats https://hyperspy.org/rosettasciio/supported_formats/index.html - dataset_index : int, optional + dataset_index: int, optional Index of the dataset to load if file contains multiple datasets. If None, automatically selects the first 4D dataset found. - If no 4D dataset is found but a 3D stack exists, a 3D dataset can be - interpreted as 4D if `scan_length` is provided. - scan_length : int, optional - For 3D datasets shaped (n_frames, ny, nx) (after possibly moving the - scan axis to the front), interpret the data as a raster scan with shape - (scan_y, scan_x, ny, nx), where scan_y = n_frames // scan_length and - scan_x = scan_length. Required if you want to treat a 3D stack as 4D. - scan_axis : int, default 0 - Which axis of a 3D dataset is the scan/time axis before reshaping. - Must be 0 or 1. The specified axis is moved to axis 0 before the - (scan_y, scan_x) reshape. - transpose_scan_axes : bool, default False - Only used when interpreting a 3D dataset as 4D via `scan_length`. - If True, transpose the scan axes after reshaping so that - (scan_y, scan_x) -> (scan_x, scan_y). This effectively swaps the - interpretation of scan rows and columns in the final 4D array. - - **kwargs : dict + **kwargs: dict Additional keyword arguments to pass to the Dataset4dstem constructor. Returns - ------- + -------- Dataset4dstem """ - - def _reshape_3d_to_4d( - imported_data: dict, - *, - dataset_index_local: int | None, - scan_length_local: int, - scan_axis_local: int, - transpose_scan_axes_local: bool, - ) -> dict: - data = imported_data["data"] - if data.ndim != 3: - raise ValueError( - f"Expected 3D data to reshape, got ndim={data.ndim} " - f"with shape {data.shape}" - ) - - if scan_axis_local not in (0, 1): - raise ValueError(f"scan_axis must be 0 or 1, got {scan_axis_local}") - - # Move scan axis to front so it becomes the frame axis - if scan_axis_local != 0: - data = np.moveaxis(data, scan_axis_local, 0) - - n_frames, ny, nx = data.shape - - if scan_length_local <= 0: - raise ValueError(f"scan_length must be positive, got {scan_length_local}") - if n_frames % scan_length_local != 0: - raise ValueError( - f"scan_length={scan_length_local} is not compatible with n_frames={n_frames}; " - f"n_frames % scan_length = {n_frames % scan_length_local}" - ) - - scan_y = n_frames // scan_length_local - scan_x = scan_length_local - - data_4d = data.reshape(scan_y, scan_x, ny, nx) - - if transpose_scan_axes_local: - data_4d = np.transpose(data_4d, (1, 0, 2, 3)) - scan_y, scan_x = scan_x, scan_y - - old_axes = imported_data.get("axes", None) - if old_axes is None or len(old_axes) != 3: - raise ValueError( - "Expected 3 axes for 3D data when reshaping to 4D; " - f"got axes={old_axes}" - ) - - ax_scan_y = { - "scale": 1.0, - "offset": 0.0, - "units": "pixels", - "name": "scan_y", - } - ax_scan_x = { - "scale": 1.0, - "offset": 0.0, - "units": "pixels", - "name": "scan_x", - } - - ax_qy = dict(old_axes[1]) - ax_qx = dict(old_axes[2]) - - imported_data_4d = imported_data.copy() - imported_data_4d["data"] = data_4d - imported_data_4d["axes"] = [ax_scan_y, ax_scan_x, ax_qy, ax_qx] - - original_shape = imported_data["data"].shape - new_shape = data_4d.shape - if dataset_index_local is not None: - print( - f"Using 3D dataset {dataset_index_local} with shape {original_shape} " - f"interpreted as 4D with shape={new_shape} " - f"(scan_axis={scan_axis_local}, scan_length={scan_length_local}, " - f"transpose_scan_axes={transpose_scan_axes_local})." - ) - else: - print( - f"Using 3D dataset with shape {original_shape} " - f"interpreted as 4D with shape={new_shape} " - f"(scan_axis={scan_axis_local}, scan_length={scan_length_local}, " - f"transpose_scan_axes={transpose_scan_axes_local})." - ) - - return imported_data_4d - if file_type is None: file_type = Path(file_path).suffix.lower().lstrip(".") @@ -157,98 +48,29 @@ def _reshape_3d_to_4d( file_reader = importlib.import_module(f"rsciio.{file_type}").file_reader data_list = file_reader(file_path) - if not data_list: - raise ValueError(f"No datasets returned by rsciio.{file_type} for '{file_path}'") - - # Case 1: dataset_index specified explicitly + # If specific index provided, use it if dataset_index is not None: imported_data = data_list[dataset_index] - ndim = imported_data["data"].ndim - - if ndim == 4: - # Use 4D as-is - pass - elif ndim == 3: - if scan_length is None: - raise ValueError( - f"Dataset at index {dataset_index} is 3D (shape={imported_data['data'].shape}). " - "To interpret it as 4D-STEM, please provide scan_length." - ) - imported_data = _reshape_3d_to_4d( - imported_data, - dataset_index_local=dataset_index, - scan_length_local=scan_length, - scan_axis_local=scan_axis, - transpose_scan_axes_local=transpose_scan_axes, - ) - else: + if imported_data["data"].ndim != 4: raise ValueError( - f"Dataset at index {dataset_index} has ndim={ndim}, " - f"expected 4D or 3D. Shape: {imported_data['data'].shape}" + f"Dataset at index {dataset_index} has {imported_data['data'].ndim} dimensions, " + f"expected 4D. Shape: {imported_data['data'].shape}" ) - else: - # Case 2: auto-select dataset + # Automatically find first 4D dataset four_d_datasets = [(i, d) for i, d in enumerate(data_list) if d["data"].ndim == 4] - if four_d_datasets: - dataset_index, imported_data = four_d_datasets[0] - if len(data_list) > 1: - print( - f"File contains {len(data_list)} dataset(s). Using 4D dataset " - f"{dataset_index} with shape {imported_data['data'].shape}" - ) - else: - three_d_datasets = [(i, d) for i, d in enumerate(data_list) if d["data"].ndim == 3] - - if not three_d_datasets: - print(f"No 4D datasets found in {file_path}. Available datasets:") - for i, d in enumerate(data_list): - print(f" Dataset {i}: shape {d['data'].shape}, ndim={d['data'].ndim}") - raise ValueError("No 4D or 3D dataset found in file") - - if scan_length is None: - print(f"No 4D datasets found in {file_path}. Available datasets:") - for i, d in enumerate(data_list): - print(f" Dataset {i}: shape {d['data'].shape}, ndim={d['data'].ndim}") - raise ValueError( - "File contains only 3D datasets. To interpret one as 4D-STEM, " - "please specify scan_length so that n_frames % scan_length == 0." - ) - - # Choose first 3D dataset compatible with scan_length along scan_axis - candidates: list[tuple[int, dict]] = [] - for i, d in three_d_datasets: - shape = d["data"].shape - if scan_axis < 0 or scan_axis > 2: - raise ValueError(f"scan_axis must be in [0, 2] for 3D data, got {scan_axis}") - n_frames_axis = shape[scan_axis] - if n_frames_axis % scan_length == 0: - candidates.append((i, d)) - - if not candidates: - print(f"3D datasets in {file_path}:") - for i, d in three_d_datasets: - print(f" Dataset {i}: shape {d['data'].shape}") - raise ValueError( - f"No 3D dataset has length along scan_axis={scan_axis} " - f"divisible by scan_length={scan_length}." - ) - - dataset_index, imported_data = candidates[0] - if len(candidates) > 1: - print( - f"Multiple 3D datasets compatible with scan_length={scan_length} " - f"along scan_axis={scan_axis}. Using dataset {dataset_index} " - f"with shape {imported_data['data'].shape}" - ) - - imported_data = _reshape_3d_to_4d( - imported_data, - dataset_index_local=dataset_index, - scan_length_local=scan_length, - scan_axis_local=scan_axis, - transpose_scan_axes_local=transpose_scan_axes, + if len(four_d_datasets) == 0: + print(f"No 4D datasets found in {file_path}. Available datasets:") + for i, d in enumerate(data_list): + print(f" Dataset {i}: shape {d['data'].shape}, ndim={d['data'].ndim}") + raise ValueError("No 4D dataset found in file") + + dataset_index, imported_data = four_d_datasets[0] + + if len(data_list) > 1: + print( + f"File contains {len(data_list)} dataset(s). Using dataset {dataset_index} with shape {imported_data['data'].shape}" ) imported_axes = imported_data["axes"] diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index 5036ebac..4f0bfaf0 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -232,14 +232,19 @@ def qq(self) -> Any: """ # Polar4dstem dims: (scan_y, scan_x, phi, r) # radial axis is 3 - return self.polar.coords_units(3) + n = self.polar.shape[3] + origin_r = float(np.asarray(self.polar.origin)[3]) + sampling_r = float(np.asarray(self.polar.sampling)[3]) + return (np.arange(n, dtype=float) - origin_r) * sampling_r @property def radial_bins(self) -> Any: """ Radial bin centers in pixel units (convenience alias). """ - return self.polar.coords(3) + n = self.polar.shape[3] + origin_r = float(np.asarray(self.polar.origin)[3]) + return np.arange(n, dtype=float) - origin_r @property def r(self) -> NDArray | None: From 142f0d605a21345284fa53ae30358c37b8b3ae88 Mon Sep 17 00:00:00 2001 From: ehrhardtkm Date: Thu, 26 Feb 2026 16:10:58 -0800 Subject: [PATCH 127/140] added comments for increased clarity --- .../core/datastructures/polar4dstem.py | 46 ++++++- src/quantem/diffraction/polar.py | 89 +++++++++--- tests/diffraction/test_polar.py | 128 +++++++----------- 3 files changed, 158 insertions(+), 105 deletions(-) diff --git a/src/quantem/core/datastructures/polar4dstem.py b/src/quantem/core/datastructures/polar4dstem.py index 97ee3b9c..a1dc6af5 100644 --- a/src/quantem/core/datastructures/polar4dstem.py +++ b/src/quantem/core/datastructures/polar4dstem.py @@ -6,6 +6,7 @@ import torch import torch.nn.functional as F from numpy.typing import NDArray +from tqdm import tqdm if TYPE_CHECKING: from .dataset4dstem import Dataset4dstem @@ -66,7 +67,10 @@ def from_array( ) -> "Polar4dstem": array = np.asarray(array) if array.ndim != 4: - raise ValueError("Polar4dstem.from_array expects a 4D array.") + raise ValueError( + f"Found array with shape: {array.shape}. " + "Polar4dstem.from_array expects a 4D array." + ) if origin is None: origin = np.zeros(4, dtype=float) if sampling is None: @@ -108,7 +112,6 @@ def _normalize_coords_for_grid_sample( ) -> torch.Tensor: """ Convert pixel coordinates to normalized [-1, 1] coordinates for grid_sample. - grid_sample expects x_norm = 2*x/(W-1) - 1, y_norm = 2*y/(H-1) - 1, stacked as (..., 2) in [x, y] order. """ @@ -133,9 +136,11 @@ def _precompute_polar_coords( origin_row = float(origin_row) origin_col = float(origin_col) if radial_step <= 0: - raise ValueError("radial_step must be > 0.") + raise ValueError(f"Got radial_step = {radial_step}. radial_step must be > 0.") if num_annular_bins < 1: raise ValueError("num_annular_bins must be >= 1.") + # Use the shortest distance from the origin to any image edge so the + # polar grid never samples outside the image bounds. if radial_max is None: r_row_pos = origin_row r_row_neg = (ny - 1) - origin_row @@ -144,18 +149,25 @@ def _precompute_polar_coords( radial_max_eff = float(min(r_row_pos, r_row_neg, r_col_pos, r_col_neg)) else: radial_max_eff = float(radial_max) + # Guarantee at least one radial bin so downstream code never gets an empty array if radial_max_eff <= radial_min: radial_max_eff = radial_min + radial_step + + # create radial bins and phi bins, then create the grid of (phi, r) coordinates radial_bins = torch.arange( radial_min, radial_max_eff, radial_step, dtype=torch.float32, device=device ) if radial_bins.numel() == 0: radial_bins = torch.tensor([radial_min], dtype=torch.float32, device=device) phi_range = torch.pi if two_fold_rotation_symmetry else 2.0 * torch.pi + # Drop the last endpoint because 0 and 2pi (or pi) are the same angle phi_bins = torch.linspace( 0.0, phi_range, num_annular_bins + 1, dtype=torch.float32, device=device )[:-1] phi_grid, r_grid = torch.meshgrid(phi_bins, radial_bins, indexing="ij") + + # apply ellipse distortion correction if requested + # TODO: implement method to estimate ellipse_params from data if ellipse_params is None: x = r_grid * torch.cos(phi_grid) y = r_grid * torch.sin(phi_grid) @@ -164,6 +176,8 @@ def _precompute_polar_coords( raise ValueError("ellipse_params must be (a, b, theta_deg).") a, b, theta_deg = ellipse_params theta = torch.deg2rad(torch.tensor(theta_deg, dtype=torch.float32, device=device)) + # Rotate into the ellipse frame, scale by a/b to undo the distortion, + # then rotate back so sampling follows the true circular rings alpha = phi_grid - theta u = (a / b) * r_grid * torch.cos(alpha) v_prime = r_grid * torch.sin(alpha) @@ -173,6 +187,7 @@ def _precompute_polar_coords( y = u * sin_t + v_prime * cos_t coords_y = y + origin_row coords_x = x + origin_col + # convert to normalized coordinates for grid_sample grid = _normalize_coords_for_grid_sample(coords_y, coords_x, ny, nx) grid = grid.unsqueeze(0) # (1, n_phi, n_r, 2) return grid, phi_bins, radial_bins, radial_max_eff @@ -232,16 +247,22 @@ def auto_origin_id( elif len(data.array.shape) == 4: scan_y, scan_x, ny, nx = data.array.shape else: - raise ValueError("auto_origin_id only supports 2D or 4D-STEM datasets.") + raise ValueError( + f" Got array with shape {data.array.shape}." + "To use auto_origin_id, pass a 2D or 4DSTEM dataset." + ) origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) max_steps = 1000 + total_positions = scan_y * scan_x # start with center but subsequent positions warm-start from the previous result estimated_origin_row = (ny - 1) / 2.0 estimated_origin_col = (nx - 1) / 2.0 + pbar = tqdm(total=total_positions, desc="Origin of each scan position") for y_pos in range(scan_y): for x_pos in range(scan_x): test_origin = np.array([estimated_origin_row, estimated_origin_col], dtype=float) + # Cache avoids redundant polar transforms when neighbors are revisited across iterations coords_cache: dict[tuple[int, int], float] = {} polar = data.polar_transform( origin_array=test_origin, @@ -254,8 +275,12 @@ def auto_origin_id( scan_pos=(y_pos, x_pos), device=device, ) + # Exclude inner 10% (central beam) and outer 10% (edge artifacts) + # to focus on the diffraction ring region min_r = int(np.floor(0.1 * polar.shape[1])) max_r = int(np.ceil(0.9 * polar.shape[1])) + # A correctly centered pattern has uniform intensity along each ring, + # so minimizing angular std finds the true center std_est_origin = polar[:, min_r:max_r].std(dim=0) std_est_origin_sum = std_est_origin.sum() origin_row = int(round(estimated_origin_row)) @@ -304,6 +329,8 @@ def auto_origin_id( # start next scan position from this result estimated_origin_row = float(origin_row) estimated_origin_col = float(origin_col) + pbar.update(1) + pbar.close() return origin_array @@ -323,7 +350,10 @@ def dataset4dstem_polar_transform( device: str = "cpu", ) -> Polar4dstem | torch.Tensor: if self.array.ndim != 4: - raise ValueError("polar_transform requires a 4D-STEM dataset (ndim=4).") + raise ValueError( + f"Found array with shape: {self.array.shape}. " + "polar_transform requires a 4D-STEM dataset (ndim=4)." + ) scan_y, scan_x, ny, nx = self.array.shape # Standardize origin_array input @@ -340,8 +370,8 @@ def dataset4dstem_polar_transform( origins = origin_array else: raise ValueError( + f" Got {origin_array.shape}. " "origin_array must have shape None, (2,) or (scan_y, scan_x, 2)." - f" Got {origin_array.shape}." ) # If scan_pos is provided, compute polar transform only for that position @@ -373,7 +403,8 @@ def dataset4dstem_polar_transform( ) return polar2d.squeeze(0).squeeze(0) # (n_phi, n_r) - # Compute radial_max from all origins if not provided + # Use the global minimum safe radius across all origins so every scan + # position maps to the same-size polar grid (required for a uniform 4D output) if radial_max is None: r_row_pos = origins[:, :, 0] r_row_neg = (ny - 1) - origins[:, :, 0] @@ -428,6 +459,7 @@ def dataset4dstem_polar_transform( ) out[iy, ix] = _to_numpy(polar2d.squeeze(0).squeeze(0)) + # Express polar axes in physical units matching the input dataset's calibration phi_range = np.pi if two_fold_rotation_symmetry else 2.0 * np.pi phi_step_deg = (phi_range / float(n_phi)) * (180.0 / np.pi) sampling = np.zeros(4, dtype=float) diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index 4f0bfaf0..543670d6 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -52,6 +52,7 @@ def __init__( ): if _token is not self._token: raise RuntimeError( + "Direct instantiation of PairDistributionFunction is not allowed. " "Use PairDistributionFunction.from_data() to instantiate this class." ) @@ -125,7 +126,10 @@ def from_data( if isinstance(data, Dataset2d): arr2d = data.array if arr2d.ndim != 2: - raise ValueError("Dataset2d for PairDistributionFunction must be 2D.") + raise ValueError( + f"Found array with shape: {arr2d.shape}. " + "Dataset2d for PairDistributionFunction must be 2D." + ) arr4 = arr2d[None, None, ...] # (1, 1, ky, kx) data = Dataset4dstem.from_array( @@ -182,7 +186,8 @@ def from_data( # Dataset3d input: not yet specified how to interpret if isinstance(data, Dataset3d): raise NotImplementedError( - "PairDistributionFunction.from_data does not yet support Dataset3d inputs." + "PairDistributionFunction.from_data does not yet support Dataset3d inputs. " + "Please provide a 4D-STEM dataset or a 2D diffraction pattern." ) # Numpy array input @@ -219,7 +224,10 @@ def from_data( device=device, ) else: - raise ValueError("PairDistributionFunction.from_data only supports 2D or 4D arrays.") + raise ValueError( + f"Found array with shape: {arr.shape}. " + "PairDistributionFunction.from_data only supports 2D or 4D arrays." + ) # ------------------------------------------------------------------ # Convenience accessors @@ -287,7 +295,10 @@ def _get_mask_bool(self, mask_realspace): if mask_realspace.dtype == bool and mask_realspace.shape == (rx, ry): mask_bool = mask_realspace else: - raise ValueError("mask_realspace must be boolean array.") + raise ValueError( + f"Got shape {mask_realspace.shape}. " + f"mask_realspace must be boolean array of shape ({rx}, {ry})." + ) return mask_bool # ------------------------------------------------------------------ @@ -353,6 +364,7 @@ def _scattering_model_torch( eps = 1e-10 exp1 = torch.clamp(k2 / (-2.0 * (s0**2 + eps)), min=-100, max=0) exp2 = torch.clamp((k2**2) / (-2.0 * (s1**4 + eps)), min=-100, max=0) + # scattering model is monotonic, as is physically expected for backgrounds scattering return c + i0 * torch.exp(exp1) + i1 * torch.exp(exp2) def _compute_fit_weights(self, k: torch.Tensor, kmin: float, kmax: float) -> torch.Tensor: @@ -407,7 +419,10 @@ def _frequency_filtering( and k_highpass > 0.0 ): if k_highpass > k_lowpass: - raise ValueError("Gaussian band-pass filtering requires k_highpass < k_lowpass.") + raise ValueError( + "k_highpass is greater than k_lowpass." + "Gaussian band-pass filtering requires k_highpass < k_lowpass." + ) Fk_low = self._gaussian_filter1d_torch(Fk, sigma=k_lowpass / dk.item(), mode="nearest") Fk_high = self._gaussian_filter1d_torch( Fk, sigma=k_highpass / dk.item(), mode="nearest" @@ -515,9 +530,8 @@ def calculate_radial_mean( Otherwise returns None. """ polar_data = self.polar_tensor # shape: (scan_y, scan_x, phi, k) - if mask_realspace is None: - # intensity over q-range for each probe position then average + # get intensity over q-range for each probe position then average radial_probe = polar_data.mean(dim=2) # dim 2: theta self.radial_mean = radial_probe.mean(dim=(0, 1)) else: @@ -588,6 +602,7 @@ def fit_bg( ) # Map to unconstrained space via inverse softplus: x = y + log(1 - exp(-y)) # For numerical stability, clamp init_vals away from zero + # final values must be positive for a physical model of background scattering init_vals = torch.clamp(init_vals, min=1e-6) theta = init_vals + torch.log(-torch.expm1(-init_vals)) theta = theta.clone().detach().requires_grad_(True) @@ -600,7 +615,8 @@ def fit_bg( line_search_fn="strong_wolfe", ) - # k-dependent fitting weights + # fitting weights (high-k range is emphasized for better bg estimation) + # this monotonic model means we don't need parameterized scattering factors weights = self._compute_fit_weights(k, kmin, kmax) prev_loss = torch.tensor(float("inf")) @@ -612,7 +628,7 @@ def fit_bg( break prev_loss = loss - # final params + # final params (ensure positivity via softplus) with torch.no_grad(): c = F.softplus(theta[0]) i0 = F.softplus(theta[1]) @@ -623,7 +639,7 @@ def fit_bg( c_scaled = c * int_mean i0_scaled = i0 * int_mean i1_scaled = i1 * int_mean - # compute bg + # compute bg and the average scattering factor f(k) bg = self._scattering_model_torch(k2, c_scaled, i0_scaled, s0, i1_scaled, s1) f = bg - c_scaled return bg, f @@ -704,12 +720,16 @@ def calculate_Gr( self.kmin = k_min if k_min is not None else float(k.min()) mask_bool = self._get_mask_bool(mask_realspace) + # get the radial mean intensity on the entire unmasked region Ik = self.calculate_radial_mean(mask_realspace=mask_bool, returnval=True) + # background fitting on Ik bg, f = self.fit_bg(Ik, self.kmin, self.kmax) # prevent division by near-zero values which cause NaNs at high k f_safe = torch.clamp(f, min=1e-10 * f.max()) + # below is the standard definition of F(k) used in PDF analysis, except for missing 2pi factor Fk = (Ik - bg) * k_safe / f_safe + # apply optional frequency filtering for noise reduction Fk = self._frequency_filtering(Fk, k_lowpass, k_highpass, dk) # Compute Sk from Fk BEFORE applying the 2pi scaling, # so that estimate_density corrections are on the same scale @@ -744,8 +764,7 @@ def calculate_Gr( self._r = r self._reduced_pdf = reduced_pdf - # Sk was already computed above (before 2pi scaling) - + # optionally damped unphysical oscillations near the origin by iteratively estimating density and correcting F(k) if damp_origin_oscillations: density_est = self.estimate_density( r_cut=r_cut, @@ -802,7 +821,10 @@ def calculate_gr( list[np.ndarray] or None """ if self._reduced_pdf is None or self._r is None: - raise RuntimeError("Run calculate_Gr() before calculate_gr().") + raise RuntimeError( + "Reduced PDF not computed." + "Run PairDistributionFunction.calculate_Gr() before calculate_gr()." + ) # Determine density if density is not None: @@ -810,6 +832,8 @@ def calculate_gr( elif self.rho0 is not None: rho0 = self.rho0 else: + # the oscillation correction simultaneously produces a density estimate + # if the user didn't run damping in calculate_Gr, we can still run the density estimation without using the corrected Fk/G(r) density_est = self.estimate_density( r_cut=r_cut, max_iter=20, @@ -826,6 +850,7 @@ def calculate_gr( r = self._r mask = r > 0 pdf = torch.ones_like(Gr) + # the formula for g(r) from G(r) is: g(r) = 1 + G(r) / (4 * pi * r * rho0) pdf = torch.where(mask, 1 + Gr / (4 * torch.pi * r * rho0), torch.zeros_like(pdf)) if set_pdf_positive: # negative values are unphysical pdf = torch.maximum(pdf, torch.zeros_like(pdf)) @@ -874,8 +899,13 @@ def estimate_density( G_cor : torch.Tensor Reduced PDF G(r) with dampened oscillations near origin. """ + # we need the non-reduced structure factor (S(k) = 1 + F(k)/k) for the density estimation correction, + # so we compute it here from the Fk we already have if self.Sk is None or self._reduced_pdf is None or self._r is None: - raise RuntimeError("Run calculate_Gr() before estimate_density().") + raise RuntimeError( + "This method depends on Sk, reduced_pdf, and r from calculate_Gr. " + "Run PairDistributionFunction.calculate_Gr() before estimate_density()." + ) k = self._to_torch(np.asarray(self.qq)) dk = k[1] - k[0] @@ -883,10 +913,10 @@ def estimate_density( k_fit = k[k_fit_mask] ka, ra = torch.meshgrid(k, self._r, indexing="ij") + # r_cut sets the minimum r for the peak search used to determine the correction interval mask_search = self._r >= r_cut r_search = self._r[mask_search] G_search = self._reduced_pdf[mask_search] - # find tallest peak and first local minimum to the left of r_peak ind_max = torch.argmax(G_search) r_max = r_search[ind_max] @@ -921,19 +951,21 @@ def estimate_density( Fk_win_damped = self.Fk_masked.clone() # start with uncorrected Gr G_beta = G_short + # calculate the lorch window once wk = self._lorch_window(k, self.kmin, self.kmax) for j in range(max_iter): if j > 0: G_beta = G_cor[r_mask] # calculate alpha/beta for S(k) adjustment + # alpha and beta are the ideal and actual contributions to G(r) in the short-r range + # from the current S(k) and G(r) alpha, beta = self._compute_alpha_beta(k2d_fit, r2d_fit, G_beta, r_short) rho0 = float(torch.sum(alpha * beta) / torch.sum(alpha**2)) if rho0_prev is not None: Rj = np.sqrt(((rho0_prev - rho0) ** 2) / (rho0**2)) * 100.0 if Rj < tol_percent: break - # Update S_cor(k) and G_cor Sk_cor[k_fit_mask] = Sk_cor[k_fit_mask] - beta + rho0 * alpha Fk_cor = k * (Sk_cor - 1.0) @@ -1036,7 +1068,10 @@ def plot_radial_mean( """ if self.radial_mean is None: - raise RuntimeError("Radial mean intensity has not been calculated yet.") + raise RuntimeError( + "Radial mean intensity has not been calculated yet." + "Run PairDistributionFunction.calculate_Gr() or PairDistributionFunction.calculate_radial_mean() before plotting." + ) x = np.asarray(self.qq) y = self._to_numpy(self.radial_mean) @@ -1069,7 +1104,10 @@ def plot_background_fits( Plotting background fit vs radial mean intensity. """ if self.Ik is None or self.bg is None: - raise RuntimeError("Radial mean intensity or background has not been calculated yet.") + raise RuntimeError( + "Radial mean intensity or background has not been calculated yet." + "Run PairDistributionFunction.calculate_Gr() or both calculate_radial_mean() and calculate_background() before plotting." + ) x = np.asarray(self.qq) y1 = self._to_numpy(self.radial_mean) @@ -1106,7 +1144,10 @@ def plot_reduced_sf( Plotting reduced structure factor F(k). """ if self.Fk_masked is None: - raise RuntimeError("Reduced structure factor F(k) has not been calculated yet.") + raise RuntimeError( + "Reduced structure factor F(k) has not been calculated yet." + "Run PairDistributionFunction.calculate_Gr() before plotting." + ) Fk = getattr(self, "Fk_damped", None) if Fk is None: @@ -1141,7 +1182,10 @@ def plot_reduced_pdf( Plotting reduced PDF g(r). """ if self._reduced_pdf is None: - raise RuntimeError("Reduced PDF has not been calculated yet.") + raise RuntimeError( + "Reduced PDF has not been calculated yet." + "Run PairDistributionFunction.calculate_Gr() before plotting." + ) Gr = getattr(self, "reduced_pdf_damped", None) if Gr is None: Gr = self._reduced_pdf @@ -1190,7 +1234,10 @@ def plot_pdf( Plotting pair distribution function g(r). """ if self._reduced_pdf is None or self._pdf is None: - raise RuntimeError("Reduced PDF or PDF has not been calculated yet.") + raise RuntimeError( + "PDF has not been calculated yet." + "Run PairDistributionFunction.calculate_gr() before plotting." + ) x = self._to_numpy(self._r) y = self._to_numpy(self._pdf) diff --git a/tests/diffraction/test_polar.py b/tests/diffraction/test_polar.py index be274d09..4dc5a005 100644 --- a/tests/diffraction/test_polar.py +++ b/tests/diffraction/test_polar.py @@ -108,7 +108,6 @@ def test_find_origin(self, synthetic_4dstem_dataset): synthetic_4dstem_dataset, ) assert origin_array.shape == (3, 3, 2) # (scan_y, scan_x, 2) - expected_center = 127.5 for iy in range(3): for ix in range(3): @@ -117,6 +116,53 @@ def test_find_origin(self, synthetic_4dstem_dataset): assert abs(col - expected_center) < 1 +# ============================================================================ +# Test Polar Transform +# ============================================================================ + + +class TestPolarTransform: + """Test polar coordinate transformation.""" + + def test_polar_transform_basic(self, synthetic_4dstem_dataset): + """Test basic polar transformation.""" + polar = synthetic_4dstem_dataset.polar_transform() + assert isinstance(polar, Polar4dstem) + assert polar.shape[0] == 3 # scan_y + assert polar.shape[1] == 3 # scan_x + assert polar.shape[2] == 180 # num_annular_bins + assert polar.shape[3] > 0 # radial bins + + def test_polar_transform_single_origin(self, synthetic_4dstem_dataset): + """Test polar transformation with single origin broadcast to all positions.""" + origin = np.array([128.0, 128.0]) + polar = synthetic_4dstem_dataset.polar_transform( + origin_array=origin, + ) + assert isinstance(polar, Polar4dstem) + + def test_polar_transform_radial_range(self, synthetic_4dstem_dataset): + """Test polar transformation with custom radial range.""" + polar = synthetic_4dstem_dataset.polar_transform( + radial_min=5.0, + radial_max=50.0, + radial_step=2.0, + ) + assert isinstance(polar, Polar4dstem) + # Check that radial dimension matches expected size + expected_n_r = int(np.ceil((50.0 - 5.0) / 2.0)) + assert polar.shape[3] == expected_n_r + + def test_polar_transform_scan_pos(self, synthetic_4dstem_dataset): + """Test polar transformation for a single scan position.""" + polar_2d = synthetic_4dstem_dataset.polar_transform( + scan_pos=(0, 0), + ) + # should return 2D tensor (phi, r) + assert polar_2d.ndim == 2 + assert polar_2d.shape[0] == 180 # num_annular_bins + + # ============================================================================ # Test Radial Mean Calculation # ============================================================================ @@ -131,14 +177,12 @@ def test_calculate_radial_mean_with_mask(self, synthetic_4dstem_dataset): synthetic_4dstem_dataset, find_origin=False, ) - mask = np.zeros((3, 3), dtype=bool) mask[0:2, 0:2] = True radial_mean = pdf.calculate_radial_mean( mask_realspace=mask, returnval=True, ) - assert radial_mean is not None @@ -156,12 +200,10 @@ def test_fit_bg_basic(self, synthetic_dataset2d): synthetic_dataset2d, find_origin=False, ) - Ik = pdf.calculate_radial_mean(returnval=True) k = pdf._to_torch(np.asarray(pdf.qq)) kmin, kmax = float(k.min()), float(k.max()) bg, f = pdf.fit_bg(Ik, kmin=kmin * 0.1, kmax=kmax * 0.9) - assert bg.shape == Ik.shape assert f.shape == Ik.shape # Check that background is positive @@ -182,7 +224,6 @@ def test_calculate_Gr_with_bandpass(self, synthetic_dataset2d): synthetic_dataset2d, find_origin=False, ) - pdf.calculate_Gr( k_min=0.1, k_max=2.0, @@ -197,7 +238,6 @@ def test_calculate_Gr_with_mask(self, synthetic_4dstem_dataset): synthetic_4dstem_dataset, find_origin=False, ) - mask = np.zeros((3, 3), dtype=bool) mask[0:2, 0:2] = True pdf.calculate_Gr( @@ -213,8 +253,7 @@ def test_calculate_gr_requires_Gr(self, synthetic_dataset2d): synthetic_dataset2d, find_origin=False, ) - - with pytest.raises(RuntimeError, match="Run calculate_Gr"): + with pytest.raises(RuntimeError, match="Reduced PDF not computed"): pdf.calculate_gr(density=0.05) def test_calculate_gr_estimates_density(self, synthetic_dataset2d): @@ -223,10 +262,8 @@ def test_calculate_gr_estimates_density(self, synthetic_dataset2d): synthetic_dataset2d, find_origin=False, ) - pdf.calculate_Gr(k_min=0.1, k_max=2.0) results = pdf.calculate_gr(returnval=True) - assert results is not None r, gr = results assert isinstance(gr, np.ndarray) @@ -239,63 +276,12 @@ def test_estimate_density_requires_Gr(self, synthetic_dataset2d): synthetic_dataset2d, find_origin=False, ) - - with pytest.raises(RuntimeError, match="Run calculate_Gr"): + with pytest.raises( + RuntimeError, match="depends on Sk, reduced_pdf, and r from calculate_Gr" + ): pdf.estimate_density() -# ============================================================================ -# Test Polar Transform -# ============================================================================ - - -class TestPolarTransform: - """Test polar coordinate transformation.""" - - def test_polar_transform_basic(self, synthetic_4dstem_dataset): - """Test basic polar transformation.""" - polar = synthetic_4dstem_dataset.polar_transform() - - assert isinstance(polar, Polar4dstem) - assert polar.shape[0] == 3 # scan_y - assert polar.shape[1] == 3 # scan_x - assert polar.shape[2] == 180 # num_annular_bins - assert polar.shape[3] > 0 # radial bins - - def test_polar_transform_single_origin(self, synthetic_4dstem_dataset): - """Test polar transformation with single origin broadcast to all positions.""" - origin = np.array([128.0, 128.0]) - - polar = synthetic_4dstem_dataset.polar_transform( - origin_array=origin, - ) - - assert isinstance(polar, Polar4dstem) - - def test_polar_transform_radial_range(self, synthetic_4dstem_dataset): - """Test polar transformation with custom radial range.""" - polar = synthetic_4dstem_dataset.polar_transform( - radial_min=5.0, - radial_max=50.0, - radial_step=2.0, - ) - - assert isinstance(polar, Polar4dstem) - # Check that radial dimension matches expected size - expected_n_r = int(np.ceil((50.0 - 5.0) / 2.0)) - assert polar.shape[3] == expected_n_r - - def test_polar_transform_scan_pos(self, synthetic_4dstem_dataset): - """Test polar transformation for a single scan position.""" - polar_2d = synthetic_4dstem_dataset.polar_transform( - scan_pos=(0, 0), - ) - - # should return 2D tensor (phi, r) - assert polar_2d.ndim == 2 - assert polar_2d.shape[0] == 180 # num_annular_bins - - # ============================================================================ # Integration Workflows # ============================================================================ @@ -310,7 +296,6 @@ def test_complete_pdf_workflow_2d(self, synthetic_dataset2d): synthetic_dataset2d, find_origin=False, ) - Gr_results = pdf.calculate_Gr( k_min=0.1, k_max=2.0, @@ -319,7 +304,6 @@ def test_complete_pdf_workflow_2d(self, synthetic_dataset2d): r_step=0.05, returnval=True, ) - assert Gr_results is not None r, Gr = Gr_results assert not np.isnan(r).any() @@ -327,12 +311,10 @@ def test_complete_pdf_workflow_2d(self, synthetic_dataset2d): assert not np.isinf(Gr).any() assert len(r) > 0 assert len(Gr) == len(r) - gr_results = pdf.calculate_gr( density=0.05, returnval=True, ) - assert gr_results is not None r_gr, gr = gr_results assert not np.isnan(gr).any() @@ -345,16 +327,13 @@ def test_complete_pdf_workflow_4dstem(self, synthetic_4dstem_dataset): synthetic_4dstem_dataset, find_origin=True, ) - mask = np.zeros((3, 3), dtype=bool) mask[0:2, 0:2] = True - pdf.calculate_Gr( k_min=0.1, k_max=2.0, mask_realspace=mask, ) - assert pdf.reduced_pdf is not None assert not np.isnan(pdf.reduced_pdf).any() assert not np.isinf(pdf.reduced_pdf).any() @@ -380,7 +359,6 @@ def test_polar_transform_input_types(self, synthetic_diffraction_pattern): find_origin=False, ) assert pdf_ds4.polar.shape[2] == 180 - assert pdf_ds2.polar.shape == pdf_ds4.polar.shape def test_density_estimation_workflow(self, synthetic_dataset2d): @@ -389,21 +367,17 @@ def test_density_estimation_workflow(self, synthetic_dataset2d): synthetic_dataset2d, find_origin=False, ) - pdf.calculate_Gr(k_min=0.1, k_max=2.0) rho0, Fk_damped, G_cor = pdf.estimate_density( max_iter=5, tol_percent=1.0, ) - assert rho0 > 0 assert np.isfinite(rho0) - results = pdf.calculate_gr( density=rho0, returnval=True, ) - assert results is not None r, gr = results assert not np.isnan(gr).any() From 6f744b113c5dc2c323b4667744c546b16a539ed9 Mon Sep 17 00:00:00 2001 From: ehrhardtkm Date: Mon, 16 Mar 2026 17:26:17 -0700 Subject: [PATCH 128/140] minor fixes --- src/quantem/diffraction/polar.py | 230 +++++++++++++++++++------------ 1 file changed, 139 insertions(+), 91 deletions(-) diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index 543670d6..58aecb00 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -61,15 +61,16 @@ def __init__( self.input_data = input_data self.device = device - self._polar_tensor: torch.Tensor | None = None self._r: torch.Tensor | None = None self._reduced_pdf: torch.Tensor | None = None self._pdf: torch.Tensor | None = None - self.radial_mean: torch.Tensor | None = None + self.Ik: torch.Tensor | None = None self.Sk: torch.Tensor | None = None self.Fk: torch.Tensor | None = None self.bg: torch.Tensor | None = None self.Fk_mask: torch.Tensor | None = None + self.Fk_damped: torch.Tensor | None = None + self.reduced_pdf_damped: torch.Tensor | None = None self.rho0: float | None = None # ------------------------------------------------------------------ @@ -240,19 +241,12 @@ def qq(self) -> Any: """ # Polar4dstem dims: (scan_y, scan_x, phi, r) # radial axis is 3 + # origin[3] is the physical q-value at bin 0 (radial_min * pixel_size), + # sampling[3] is the physical step per bin (radial_step * pixel_size). n = self.polar.shape[3] origin_r = float(np.asarray(self.polar.origin)[3]) sampling_r = float(np.asarray(self.polar.sampling)[3]) - return (np.arange(n, dtype=float) - origin_r) * sampling_r - - @property - def radial_bins(self) -> Any: - """ - Radial bin centers in pixel units (convenience alias). - """ - n = self.polar.shape[3] - origin_r = float(np.asarray(self.polar.origin)[3]) - return np.arange(n, dtype=float) - origin_r + return np.arange(n, dtype=float) * sampling_r + origin_r @property def r(self) -> NDArray | None: @@ -304,13 +298,6 @@ def _get_mask_bool(self, mask_realspace): # ------------------------------------------------------------------ # Torch conversion utilities # ------------------------------------------------------------------ - @property - def polar_tensor(self) -> torch.Tensor: - if self._polar_tensor is None: - self._polar_tensor = torch.from_numpy(self.polar.array.astype(np.float32)).to( - device=self.device - ) - return self._polar_tensor def _to_torch(self, arr: NDArray) -> torch.Tensor: return torch.from_numpy(arr.astype(np.float32)).to(device=self.device) @@ -509,10 +496,11 @@ def calculate_radial_mean( The polar array is assumed to have shape (scan_y, scan_x, phi, k). This method computes, for each scan position, the mean over the azimuthal axis (phi), then averages across scan positions to produce a single 1D - radial curve. This result is stored in ``self.radial_mean``. + radial curve. This result is stored in ``self.Ik``. If a real-space mask is provided, only the selected scan positions are - used in the scan-position average. + used in the scan-position average. The computation streams chunks through torch to keep peak + memory low. Parameters ---------- @@ -529,21 +517,38 @@ def calculate_radial_mean( If `returnval=True`, returns the 1D radial mean intensity (Nk,). Otherwise returns None. """ - polar_data = self.polar_tensor # shape: (scan_y, scan_x, phi, k) - if mask_realspace is None: - # get intensity over q-range for each probe position then average - radial_probe = polar_data.mean(dim=2) # dim 2: theta - self.radial_mean = radial_probe.mean(dim=(0, 1)) - else: - mask_torch = torch.from_numpy(mask_realspace).to(device=self.device) - masked_polar = polar_data[mask_torch] # (N_valid, N_theta, N_k) - # intensity over q-range of each unmasked probe position - radial_probe = masked_polar.mean(dim=1) - # average over unmasked probe positions - self.radial_mean = radial_probe.mean(dim=0) + polar_np = self.polar.array # shape: (scan_y, scan_x, phi, k) + scan_y, scan_x, n_phi, n_k = polar_np.shape + intensity_sum = torch.zeros(n_k, device=self.device, dtype=torch.float64) + n_valid = 0 + chunk_y = 16 # number of scan_y to process at a time + for y0 in range(0, scan_y, chunk_y): + y1 = min(y0 + chunk_y, scan_y) + raw = polar_np[y0:y1] + chunk = torch.from_numpy(np.ascontiguousarray(raw)).to(self.device) + # mean over phi first -> (chunk, scan_x, k) + radial_mean = chunk.mean(dim=2) + if mask_realspace is not None: + mask_chunk = torch.from_numpy(mask_realspace[y0:y1]).to(self.device) + n_chunk = int(mask_chunk.sum()) + if n_chunk == 0: + continue + # sum unmasked intensities in chunk and count for normalization later + intensity_sum += radial_mean[mask_chunk].sum(dim=0) + n_valid += n_chunk + else: + # sum all intensities in chunk and count for normalization later + intensity_sum += radial_mean.sum(dim=(0, 1)) + n_valid += (y1 - y0) * scan_x + if n_valid == 0: + raise ValueError( + "No valid scan positions selected. The real-space mask is " + "all False or the dataset is empty." + ) + self.Ik = (intensity_sum / n_valid).float() if returnval: - return self.radial_mean + return self.Ik else: return None @@ -646,8 +651,10 @@ def fit_bg( def calculate_Gr( self, - k_min: float | None = None, - k_max: float | None = None, + k_min_fit: float | None = None, + k_max_fit: float | None = None, + k_min_window: float | None = None, + k_max_window: float | None = None, k_lowpass: float | None = None, k_highpass: float | None = None, r_min: float = 0.0, @@ -655,6 +662,7 @@ def calculate_Gr( r_step: float = 0.02, mask_realspace: NDArray | None = None, damp_origin_oscillations: bool = False, + density: float | None = None, r_cut: float = 0.8, returnval: bool = False, ) -> list[NDArray] | None: @@ -676,16 +684,22 @@ def calculate_Gr( ``self.rho0`` so that a subsequent :meth:`calculate_gr` call can reuse it. Stored attributes: - * self.radial_mean, self.Ik, self.bg, self.Fk, self.Fk_masked + * self.Ik, self.bg, self.Fk, self.Fk_masked * self.Sk, self.r, self.reduced_pdf * self.rho0, self.Fk_damped, self.reduced_pdf_damped (if damping) Parameters ---------- - k_min : float, optional - Minimum k (A^-1) for masks and transforms. - k_max : float or None, optional - Maximum k (A^-1) for masks and transforms. + k_min_fit : float, optional + Minimum k (A^-1) for the background fit. + k_max_fit : float or None, optional + Maximum k (A^-1) for the background fit. + k_min_window : float or None, optional + Minimum k (A^-1) for the structure-factor Lorch window. + If None, falls back to ``k_min_fit``. + k_max_window : float or None, optional + Maximum k (A^-1) for the structure-factor Lorch window. + If None, falls back to ``k_max_fit``. k_lowpass : float or None, optional Low-pass Gaussian filter sigma in k-space. k_highpass : float or None, optional @@ -700,6 +714,10 @@ def calculate_Gr( Boolean real-space mask selecting probe positions. damp_origin_oscillations : bool, optional If True, run :meth:`estimate_density` and store corrected F(k)/G(r). + density : float or None, optional + Known number density (atoms/A^3). If provided together with + ``damp_origin_oscillations=True``, the S(k)/G(r) correction uses + this value instead of estimating it. r_cut : float, optional Minimum radial distance (A) for peak search in density estimation. Forwarded to :meth:`estimate_density`. @@ -710,20 +728,31 @@ def calculate_Gr( ------- list[np.ndarray] or None """ + # clear results from any previous run so stale state doesn't leak + self.Fk_damped = None + self.reduced_pdf_damped = None + self.rho0 = None # this is missing a 2pi term that we add back during the pdf calc later k_np = np.asarray(self.qq) k = self._to_torch(k_np) dk = k[1] - k[0] # small epsilon to avoid division by very small k values k_safe = torch.clamp(k, min=1e-10) - self.kmax = k_max if k_max is not None else float(k.max()) - self.kmin = k_min if k_min is not None else float(k.min()) + self.kmax_fit = k_max_fit if k_max_fit is not None else float(k.max()) + self.kmin_fit = k_min_fit if k_min_fit is not None else float(k.min()) + # window range defaults to bg-fit range when not specified + self.kmin_window = k_min_window if k_min_window is not None else self.kmin_fit + self.kmax_window = k_max_window if k_max_window is not None else self.kmax_fit mask_bool = self._get_mask_bool(mask_realspace) - # get the radial mean intensity on the entire unmasked region - Ik = self.calculate_radial_mean(mask_realspace=mask_bool, returnval=True) - # background fitting on Ik - bg, f = self.fit_bg(Ik, self.kmin, self.kmax) + # reuse existing radial mean if already computed + if self.Ik is not None: + Ik = self.Ik + else: + Ik = self.calculate_radial_mean(mask_realspace=mask_bool, returnval=True) + # background fitting on Ik is better with wider range of values so kmin_fit/kmax_fit + # can be different from kmin/kmax used for the final F(k) and G(r) calculation + bg, f = self.fit_bg(Ik, self.kmin_fit, self.kmax_fit) # prevent division by near-zero values which cause NaNs at high k f_safe = torch.clamp(f, min=1e-10 * f.max()) @@ -739,7 +768,7 @@ def calculate_Gr( # apply that missing 2pi factor Fk = Fk * 2 * torch.pi # damp edges with lorch window - wk = self._lorch_window(k, self.kmin, self.kmax) + wk = self._lorch_window(k, self.kmin_window, self.kmax_window) Fk_win = Fk * wk r = torch.arange(r_min, r_max, r_step, device=self.device, dtype=torch.float32) @@ -767,6 +796,7 @@ def calculate_Gr( # optionally damped unphysical oscillations near the origin by iteratively estimating density and correcting F(k) if damp_origin_oscillations: density_est = self.estimate_density( + density=density, r_cut=r_cut, max_iter=20, tol_percent=1e-1, @@ -776,9 +806,11 @@ def calculate_Gr( self.reduced_pdf_damped = density_est[2] if returnval: - Gr = getattr(self, "reduced_pdf_damped", None) - if Gr is None: - Gr = self._reduced_pdf + Gr = ( + self.reduced_pdf_damped + if self.reduced_pdf_damped is not None + else self._reduced_pdf + ) return [self._to_numpy(self._r), self._to_numpy(Gr)] return None @@ -831,6 +863,7 @@ def calculate_gr( rho0 = density elif self.rho0 is not None: rho0 = self.rho0 + print(f" Using estimated rho0 = {rho0:.6f} atoms/A^3", flush=True) else: # the oscillation correction simultaneously produces a density estimate # if the user didn't run damping in calculate_Gr, we can still run the density estimation without using the corrected Fk/G(r) @@ -841,11 +874,11 @@ def calculate_gr( ) self.rho0 = density_est[0] rho0 = self.rho0 + print(f" Estimated rho0 = {rho0:.6f} atoms/A^3", flush=True) # Use damped G(r) if the user opted into damping, otherwise undamped - Gr = getattr(self, "reduced_pdf_damped", None) - if Gr is None: - Gr = self._reduced_pdf + Gr = self.reduced_pdf_damped if self.reduced_pdf_damped is not None else self._reduced_pdf + Gr = Gr.clone() r = self._r mask = r > 0 @@ -862,6 +895,7 @@ def calculate_gr( def estimate_density( self, + density: float | None = None, r_cut: float = 0.8, max_iter: int = 40, tol_percent: float = 1e-4, @@ -875,12 +909,20 @@ def estimate_density( corrected S(k) so that the implied G(r) is more physically consistent at low r. + If ``density`` is provided, the given value is used as a fixed rho0 + for the S(k)/G(r) correction instead of estimating it iteratively. + This method requires that :meth:`calculate_Gr` has already been run, because it depends on `self.Sk`, `self.reduced_pdf`, `self.r`, - and the k-window bounds (`self.kmin`, `self.kmax`). + and the k-window bounds (`self.kmin_fit`, `self.kmin_window`, + `self.kmax_window`). Parameters ---------- + density : float or None, optional + Known number density (atoms/A^3). If provided, used as a fixed + rho0 — the iterative estimation is skipped and only the S(k)/G(r) + correction is performed. r_cut : float, optional Minimum radial distance (A) for the peak search used to determine the correction interval. Peaks below this distance are ignored. @@ -893,7 +935,7 @@ def estimate_density( Returns ------- rho0 : float - Estimated microscopic number density (atoms/A^3). + Number density (atoms/A^3), either provided or estimated. Fk_win_damped : torch.Tensor Windowed corrected reduced structure function used for the transform. G_cor : torch.Tensor @@ -909,7 +951,7 @@ def estimate_density( k = self._to_torch(np.asarray(self.qq)) dk = k[1] - k[0] - k_fit_mask = k >= self.kmin + k_fit_mask = (k >= self.kmin_fit) & (k <= self.kmax_window) k_fit = k[k_fit_mask] ka, ra = torch.meshgrid(k, self._r, indexing="ij") @@ -935,52 +977,64 @@ def estimate_density( rmin = float(r_left[mins_indices[-1]]) else: rmin = float(r_left[torch.argmin(G_left)]) - # Restrict r to [0, rmin] for the correction r_mask = (self._r >= 0.0) & (self._r <= rmin) r_short = self._r[r_mask] - G_short = self._reduced_pdf[r_mask] k_fit_scaled = k_fit * 2 * torch.pi k2d_fit, r2d_fit = torch.meshgrid(k_fit_scaled, r_short, indexing="ij") # Iterative refinement of rho0 and S(k) - rho0 = 0.0 + fixed_density = density is not None + rho0 = density if fixed_density else 0.0 rho0_prev = None Sk_cor = self.Sk.clone() - G_cor = self._reduced_pdf.clone() - Fk_win_damped = self.Fk_masked.clone() - # start with uncorrected Gr - G_beta = G_short - # calculate the lorch window once - wk = self._lorch_window(k, self.kmin, self.kmax) + # calculate lorch function once bc it doesn't change during the iteration + wk = self._lorch_window(k, self.kmin_window, self.kmax_window) + # windowed G(r) for the iteration + Fk_win = k * (Sk_cor - 1.0) * wk * 2 * torch.pi + G_iter = ( + (2.0 / torch.pi) + * dk + * 2 + * torch.pi + * torch.sum(torch.sin(2 * torch.pi * ka * ra) * Fk_win[:, None], dim=0) + ) + G_iter[0] = 0.0 + G_beta = G_iter[r_mask] + beta_prev = None for j in range(max_iter): if j > 0: - G_beta = G_cor[r_mask] - + G_beta = G_iter[r_mask] # calculate alpha/beta for S(k) adjustment # alpha and beta are the ideal and actual contributions to G(r) in the short-r range # from the current S(k) and G(r) alpha, beta = self._compute_alpha_beta(k2d_fit, r2d_fit, G_beta, r_short) - rho0 = float(torch.sum(alpha * beta) / torch.sum(alpha**2)) - if rho0_prev is not None: - Rj = np.sqrt(((rho0_prev - rho0) ** 2) / (rho0**2)) * 100.0 - if Rj < tol_percent: - break + if not fixed_density: + rho0 = float(torch.sum(alpha * beta) / torch.sum(alpha**2)) + if rho0_prev is not None: + Rj = np.sqrt(((rho0_prev - rho0) ** 2) / (rho0**2)) * 100.0 + if Rj < tol_percent: + break + else: + # fixed density: converge on the S(k) correction magnitude + if beta_prev is not None: + delta = float(torch.max(torch.abs(beta - beta_prev))) + if delta < tol_percent * 1e-2: + break + beta_prev = beta.clone() # Update S_cor(k) and G_cor Sk_cor[k_fit_mask] = Sk_cor[k_fit_mask] - beta + rho0 * alpha - Fk_cor = k * (Sk_cor - 1.0) - Fk_win_damped = Fk_cor * wk * 2 * torch.pi - G_cor = ( + Fk_win = k * (Sk_cor - 1.0) * wk * 2 * torch.pi + G_iter = ( (2.0 / torch.pi) * dk * 2 * torch.pi - * torch.sum(torch.sin(2 * torch.pi * ka * ra) * Fk_win_damped[:, None], dim=0) + * torch.sum(torch.sin(2 * torch.pi * ka * ra) * Fk_win[:, None], dim=0) ) - G_cor[0] = 0.0 + G_iter[0] = 0.0 rho0_prev = rho0 - - return rho0, Fk_win_damped, G_cor + return rho0, Fk_win, G_iter # ------------------------------------------------------------------ # Plotting functions @@ -1067,14 +1121,14 @@ def plot_radial_mean( Plotting radial mean intensity vs scattering vector. """ - if self.radial_mean is None: + if self.Ik is None: raise RuntimeError( "Radial mean intensity has not been calculated yet." "Run PairDistributionFunction.calculate_Gr() or PairDistributionFunction.calculate_radial_mean() before plotting." ) x = np.asarray(self.qq) - y = self._to_numpy(self.radial_mean) + y = self._to_numpy(self.Ik) x, y = self._apply_xrange(x, y, qmin, qmax) fig, ax = plt.subplots(figsize=figsize) @@ -1110,7 +1164,7 @@ def plot_background_fits( ) x = np.asarray(self.qq) - y1 = self._to_numpy(self.radial_mean) + y1 = self._to_numpy(self.Ik) x, y1 = self._apply_xrange(x, y1, qmin, qmax) x = np.asarray(self.qq) y2 = self._to_numpy(self.bg) @@ -1186,9 +1240,7 @@ def plot_reduced_pdf( "Reduced PDF has not been calculated yet." "Run PairDistributionFunction.calculate_Gr() before plotting." ) - Gr = getattr(self, "reduced_pdf_damped", None) - if Gr is None: - Gr = self._reduced_pdf + Gr = self.reduced_pdf_damped if self.reduced_pdf_damped is not None else self._reduced_pdf x = self._to_numpy(self._r) y = self._to_numpy(Gr) @@ -1279,11 +1331,7 @@ def plot_oscillation_damping( figsize: tuple[float, float] = (8, 4), returnfig: bool = False, ): - if ( - self.Fk_masked is None - or not hasattr(self, "Fk_damped") - or not hasattr(self, "reduced_pdf_damped") - ): + if self.Fk_masked is None or self.Fk_damped is None or self.reduced_pdf_damped is None: raise RuntimeError( "Oscillation damping data not available. " "Run calculate_Gr(damp_origin_oscillations=True) first." From d0b668014ee3d05e5676cc14e9f654d679dfe61f Mon Sep 17 00:00:00 2001 From: ehrhardtkm Date: Mon, 16 Mar 2026 23:13:28 -0700 Subject: [PATCH 129/140] origin finding speedup --- .../core/datastructures/polar4dstem.py | 428 ++++++++++++------ 1 file changed, 300 insertions(+), 128 deletions(-) diff --git a/src/quantem/core/datastructures/polar4dstem.py b/src/quantem/core/datastructures/polar4dstem.py index a1dc6af5..d237ed73 100644 --- a/src/quantem/core/datastructures/polar4dstem.py +++ b/src/quantem/core/datastructures/polar4dstem.py @@ -120,40 +120,112 @@ def _normalize_coords_for_grid_sample( return torch.stack([x_norm, y_norm], dim=-1) -def _precompute_polar_coords( +def _polar_to_cartesian_offsets( + phi: torch.Tensor, + r: torch.Tensor, + ellipse_params: tuple[float, float, float] | None, + device: str = "cpu", +) -> tuple[torch.Tensor, torch.Tensor]: + """Convert polar (phi, r) grids to Cartesian (x, y) offsets from the origin, + optionally correcting for elliptical distortion.""" + if ellipse_params is None: + x = r * torch.cos(phi) + y = r * torch.sin(phi) + else: + if len(ellipse_params) != 3: + raise ValueError("ellipse_params must be (a, b, theta_deg).") + a, b, theta_deg = ellipse_params + theta = torch.deg2rad(torch.tensor(theta_deg, dtype=torch.float32, device=device)) + # Rotate into the ellipse frame, scale by a/b to undo the distortion, + # then rotate back so sampling follows the true circular rings + alpha = phi - theta + u = (a / b) * r * torch.cos(alpha) + v_prime = r * torch.sin(alpha) + cos_t = torch.cos(theta) + sin_t = torch.sin(theta) + x = u * cos_t - v_prime * sin_t + y = u * sin_t + v_prime * cos_t + return x, y + + +def _build_candidate_grids( + base_x_norm: torch.Tensor, + base_y_norm: torch.Tensor, + center_row: int, + center_col: int, + margin: int, ny: int, nx: int, - origin_row: float, - origin_col: float, + x_norm_scale: float, + y_norm_scale: float, + device: str = "cpu", +) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor]: + """Build a batch of normalized sampling grids for all candidate origins + within a search window around (center_row, center_col).""" + # Enumerate all pixel positions in the search window, clamped to image bounds + rows = torch.arange( + max(0, center_row - margin), + min(ny, center_row + margin + 1), + dtype=torch.long, + device=device, + ) + cols = torch.arange( + max(0, center_col - margin), + min(nx, center_col + margin + 1), + dtype=torch.long, + device=device, + ) + row_grid, col_grid = torch.meshgrid(rows, cols, indexing="ij") + row_flat, col_flat = row_grid.reshape(-1), col_grid.reshape(-1) + # Shift the pre-computed polar offsets to each candidate origin, + # converting to grid_sample's [-1, 1] normalized coordinates + grid_x = base_x_norm.unsqueeze(0) + (col_flat.float() * x_norm_scale - 1.0)[:, None, None] + grid_y = base_y_norm.unsqueeze(0) + (row_flat.float() * y_norm_scale - 1.0)[:, None, None] + grids = torch.stack([grid_x, grid_y], dim=-1) # (N, n_phi, n_r, 2) + return row_flat, col_flat, grids + + +def _angular_std_scores( + dp_batch: torch.Tensor, + grids: torch.Tensor, + min_r_idx: int, + max_r_idx: int, +) -> torch.Tensor: + """Score candidate origins by angular std over a mid-radius band. + Lower scores indicate better centering.""" + n = grids.shape[0] + # Sample the diffraction pattern at each candidate's polar grid positions + polars = F.grid_sample( + dp_batch.expand(n, -1, -1, -1), + grids, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + # A correctly centered pattern has uniform intensity along each ring, + # so the angular std is minimized at the true center + region = polars.squeeze(1)[:, :, min_r_idx:max_r_idx] + return region.std(dim=1).sum(dim=1) + + +def _build_polar_sampling_offsets( ellipse_params: tuple[float, float, float] | None, num_annular_bins: int, radial_min: float, - radial_max: float | None, + radial_max_eff: float, radial_step: float, two_fold_rotation_symmetry: bool, device: str = "cpu", -) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, float]: - origin_row = float(origin_row) - origin_col = float(origin_col) +) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]: + """Build origin-independent Cartesian offsets for a polar sampling grid. + Returns (offset_x, offset_y, phi_bins, radial_bins) where offset_x and + offset_y have shape (n_phi, n_r) and represent pixel displacements from + an arbitrary origin.""" if radial_step <= 0: raise ValueError(f"Got radial_step = {radial_step}. radial_step must be > 0.") if num_annular_bins < 1: raise ValueError("num_annular_bins must be >= 1.") - # Use the shortest distance from the origin to any image edge so the - # polar grid never samples outside the image bounds. - if radial_max is None: - r_row_pos = origin_row - r_row_neg = (ny - 1) - origin_row - r_col_pos = origin_col - r_col_neg = (nx - 1) - origin_col - radial_max_eff = float(min(r_row_pos, r_row_neg, r_col_pos, r_col_neg)) - else: - radial_max_eff = float(radial_max) - # Guarantee at least one radial bin so downstream code never gets an empty array - if radial_max_eff <= radial_min: - radial_max_eff = radial_min + radial_step - # create radial bins and phi bins, then create the grid of (phi, r) coordinates radial_bins = torch.arange( radial_min, radial_max_eff, radial_step, dtype=torch.float32, device=device ) @@ -165,29 +237,81 @@ def _precompute_polar_coords( 0.0, phi_range, num_annular_bins + 1, dtype=torch.float32, device=device )[:-1] phi_grid, r_grid = torch.meshgrid(phi_bins, radial_bins, indexing="ij") + # Compute offsets relative to origin (0,0) so they can be reused + # for any candidate origin by simple translation + offset_x, offset_y = _polar_to_cartesian_offsets(phi_grid, r_grid, ellipse_params, device) + return offset_x, offset_y, phi_bins, radial_bins - # apply ellipse distortion correction if requested - # TODO: implement method to estimate ellipse_params from data - if ellipse_params is None: - x = r_grid * torch.cos(phi_grid) - y = r_grid * torch.sin(phi_grid) + +def _compute_radial_max( + ny: int, + nx: int, + origin_row: float, + origin_col: float, + radial_max: float | None, + radial_min: float, + radial_step: float, +) -> float: + """Compute the effective maximum radius, clamped to image bounds.""" + # Use the shortest distance from the origin to any image edge so the + # polar grid never samples outside the image bounds + if radial_max is None: + radial_max_eff = float( + min( + origin_row, + (ny - 1) - origin_row, + origin_col, + (nx - 1) - origin_col, + ) + ) else: - if len(ellipse_params) != 3: - raise ValueError("ellipse_params must be (a, b, theta_deg).") - a, b, theta_deg = ellipse_params - theta = torch.deg2rad(torch.tensor(theta_deg, dtype=torch.float32, device=device)) - # Rotate into the ellipse frame, scale by a/b to undo the distortion, - # then rotate back so sampling follows the true circular rings - alpha = phi_grid - theta - u = (a / b) * r_grid * torch.cos(alpha) - v_prime = r_grid * torch.sin(alpha) - cos_t = torch.cos(theta) - sin_t = torch.sin(theta) - x = u * cos_t - v_prime * sin_t - y = u * sin_t + v_prime * cos_t - coords_y = y + origin_row - coords_x = x + origin_col - # convert to normalized coordinates for grid_sample + radial_max_eff = float(radial_max) + # Guarantee at least one radial bin + if radial_max_eff <= radial_min: + radial_max_eff = radial_min + radial_step + return radial_max_eff + + +def _precompute_polar_coords( + ny: int, + nx: int, + origin_row: float, + origin_col: float, + ellipse_params: tuple[float, float, float] | None, + num_annular_bins: int, + radial_min: float, + radial_max: float | None, + radial_step: float, + two_fold_rotation_symmetry: bool, + device: str = "cpu", +) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, float]: + """Build a normalized sampling grid for a single known origin.""" + origin_row = float(origin_row) + origin_col = float(origin_col) + # Clamp radial range so the polar grid stays within image bounds + radial_max_eff = _compute_radial_max( + ny, + nx, + origin_row, + origin_col, + radial_max, + radial_min, + radial_step, + ) + # Get origin-independent polar offsets in pixel coordinates + offset_x, offset_y, phi_bins, radial_bins = _build_polar_sampling_offsets( + ellipse_params, + num_annular_bins, + radial_min, + radial_max_eff, + radial_step, + two_fold_rotation_symmetry, + device, + ) + # Translate offsets to absolute pixel pos at this origin + coords_x = offset_x + origin_col + coords_y = offset_y + origin_row + # Convert to [-1, 1] normalized coordinates expected by grid_sample grid = _normalize_coords_for_grid_sample(coords_y, coords_x, ny, nx) grid = grid.unsqueeze(0) # (1, n_phi, n_r, 2) return grid, phi_bins, radial_bins, radial_max_eff @@ -205,16 +329,14 @@ def auto_origin_id( device: str = "cpu", ) -> NDArray: """ - Automatic diffraction center finding by minimizing the standard deviation - along the annular direction in the polar transform. + Automatic diffraction center finding by minimizing angular intensity + variation in the polar transform. A correctly centered diffraction + pattern has uniform intensity along each ring, so the center that + minimizes the angular standard deviation is the true beam center. - For each scan position, this routine: - 1) Computes a polar transform at an initial origin (image center, or - warm-started from the previous scan position). - 2) Evaluates the sum of the standard deviation across angle (phi) over - a mid-radius band. - 3) Performs a local search over neighboring pixel origins until the - objective no longer improves. + Uses a coarse-to-fine search on the mean diffraction pattern to find + a global center, then refines per scan position to account for beam + drift across the scan. Parameters ---------- @@ -223,7 +345,8 @@ def auto_origin_id( ellipse_params : tuple or None Ellipse parameters (a, b, theta_deg) for distortion correction. num_annular_bins : int - Number of angular bins for polar transform. + Number of angular bins for the final polar transform (not used + during center-finding, which uses 36 bins for speed). radial_min : float Minimum radius in pixels. radial_max : float or None @@ -253,85 +376,135 @@ def auto_origin_id( ) origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) - max_steps = 1000 total_positions = scan_y * scan_x - # start with center but subsequent positions warm-start from the previous result - estimated_origin_row = (ny - 1) / 2.0 - estimated_origin_col = (nx - 1) / 2.0 - pbar = tqdm(total=total_positions, desc="Origin of each scan position") + + # first get COM of mean DP because it gives a robust rough center + array_4d = data.array if data.array.ndim == 4 else data.array[None, None, :, :] + mean_dp_np = array_4d.mean(axis=(0, 1)).astype(np.float32) + total_intensity = mean_dp_np.sum() + yy_grid, xx_grid = np.mgrid[0:ny, 0:nx] + com_row = int(round(float((yy_grid * mean_dp_np).sum() / total_intensity))) + com_col = int(round(float((xx_grid * mean_dp_np).sum() / total_intensity))) + + # building a fixed polar grid that is safe for all candidates + # safe_rmax ensures no candidate's grid extends outside the image + global_margin = 20 + safe_rmax = float( + min( + com_row - global_margin, + (ny - 1) - (com_row + global_margin), + com_col - global_margin, + (nx - 1) - (com_col + global_margin), + ) + ) + if radial_max is not None: + safe_rmax = min(safe_rmax, float(radial_max)) + if safe_rmax <= radial_min: + safe_rmax = radial_min + radial_step + # use very coarse binning because asymmetry is still captured at + # low angular resolution and is significantly faster + search_n_phi = 36 + offset_x, offset_y, _, radial_bins = _build_polar_sampling_offsets( + ellipse_params, + search_n_phi, + radial_min, + safe_rmax, + radial_step, + two_fold_rotation_symmetry, + device, + ) + n_r = radial_bins.numel() + min_r_idx = int(np.floor(0.1 * n_r)) + max_r_idx = int(np.ceil(0.9 * n_r)) + # Normalize offsets to [-1, 1] because grid_sample expects normalized coordinates + x_norm_scale = 2.0 / (nx - 1) + y_norm_scale = 2.0 / (ny - 1) + base_x_norm = offset_x * x_norm_scale + base_y_norm = offset_y * y_norm_scale + + # now find actual center + # Coarse search over ±global_margin around COM + coarse_step = 4 + coarse_rows = torch.arange( + max(0, com_row - global_margin), + min(ny, com_row + global_margin + 1), + coarse_step, + dtype=torch.long, + device=device, + ) + coarse_cols = torch.arange( + max(0, com_col - global_margin), + min(nx, com_col + global_margin + 1), + coarse_step, + dtype=torch.long, + device=device, + ) + # Create all (row, col) candidate pairs and flatten for batched evaluation + coarse_row_grid, coarse_col_grid = torch.meshgrid(coarse_rows, coarse_cols, indexing="ij") + coarse_row_flat, coarse_col_flat = coarse_row_grid.reshape(-1), coarse_col_grid.reshape(-1) + # Shift polar offsets to each candidate origin in normalized coordinates + coarse_gx = ( + base_x_norm.unsqueeze(0) + (coarse_col_flat.float() * x_norm_scale - 1.0)[:, None, None] + ) + coarse_gy = ( + base_y_norm.unsqueeze(0) + (coarse_row_flat.float() * y_norm_scale - 1.0)[:, None, None] + ) + coarse_grids = torch.stack([coarse_gx, coarse_gy], dim=-1) + # Score all coarse candidates on the mean DP and pick the best one + mean_dp_batch = torch.from_numpy(mean_dp_np).to(device).unsqueeze(0).unsqueeze(0) + coarse_scores = _angular_std_scores(mean_dp_batch, coarse_grids, min_r_idx, max_r_idx) + best_coarse_idx = coarse_scores.argmin().item() + coarse_best_row = int(coarse_row_flat[best_coarse_idx].item()) + coarse_best_col = int(coarse_col_flat[best_coarse_idx].item()) + + # Fine search (step=1) around coarse best for global center of mean DP + fine_margin = 6 + fine_row_flat, fine_col_flat, fine_grids = _build_candidate_grids( + base_x_norm, + base_y_norm, + coarse_best_row, + coarse_best_col, + fine_margin, + ny, + nx, + x_norm_scale, + y_norm_scale, + device, + ) + fine_scores = _angular_std_scores(mean_dp_batch, fine_grids, min_r_idx, max_r_idx) + best_fine_idx = fine_scores.argmin().item() + global_row = int(fine_row_flat[best_fine_idx].item()) + global_col = int(fine_col_flat[best_fine_idx].item()) + # Get center for each scan pos by fine search around global center + # Assuming that the center doesn't shift more than 10 pixels across the scan + local_margin = 10 + local_rf, local_cf, local_grids = _build_candidate_grids( + base_x_norm, + base_y_norm, + global_row, + global_col, + local_margin, + ny, + nx, + x_norm_scale, + y_norm_scale, + device, + ) + pbar = tqdm(total=total_positions, desc="Finding origin for each scan position") for y_pos in range(scan_y): + row_dps = torch.from_numpy(array_4d[y_pos].astype(np.float32)).to( + device + ) # (scan_x, ny, nx) + for x_pos in range(scan_x): - test_origin = np.array([estimated_origin_row, estimated_origin_col], dtype=float) - # Cache avoids redundant polar transforms when neighbors are revisited across iterations - coords_cache: dict[tuple[int, int], float] = {} - polar = data.polar_transform( - origin_array=test_origin, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - scan_pos=(y_pos, x_pos), - device=device, - ) - # Exclude inner 10% (central beam) and outer 10% (edge artifacts) - # to focus on the diffraction ring region - min_r = int(np.floor(0.1 * polar.shape[1])) - max_r = int(np.ceil(0.9 * polar.shape[1])) - # A correctly centered pattern has uniform intensity along each ring, - # so minimizing angular std finds the true center - std_est_origin = polar[:, min_r:max_r].std(dim=0) - std_est_origin_sum = std_est_origin.sum() - origin_row = int(round(estimated_origin_row)) - origin_col = int(round(estimated_origin_col)) - coords_cache[(origin_row, origin_col)] = std_est_origin_sum - - converged = False - best = std_est_origin_sum - steps = 0 - while not converged and steps < max_steps: - steps += 1 - moved = False - neighbors = [ - (origin_row + dr, origin_col + dc) - for dr in (-1, 0, 1) - for dc in (-1, 0, 1) - if not (dr == 0 and dc == 0) - ] - neighbors = [(r, c) for (r, c) in neighbors if 0 <= r < ny and 0 <= c < nx] - for origin_r, origin_c in neighbors: - if (origin_r, origin_c) not in coords_cache: - test_origin = np.array([origin_r, origin_c], dtype=float) - polar = data.polar_transform( - origin_array=test_origin, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - scan_pos=(y_pos, x_pos), - device=device, - ) - std_test = polar[:, min_r:max_r].std(dim=0) - coords_cache[(origin_r, origin_c)] = std_test.sum() - if coords_cache[(origin_r, origin_c)] < best: - origin_row = origin_r - origin_col = origin_c - best = coords_cache[(origin_r, origin_c)] - moved = True - if not moved: - converged = True - - origin_array[y_pos, x_pos, 0] = origin_row - origin_array[y_pos, x_pos, 1] = origin_col - # start next scan position from this result - estimated_origin_row = float(origin_row) - estimated_origin_col = float(origin_col) + dp_batch = row_dps[x_pos].unsqueeze(0).unsqueeze(0) + scores = _angular_std_scores(dp_batch, local_grids, min_r_idx, max_r_idx) + best_idx = scores.argmin().item() + origin_array[y_pos, x_pos, 0] = local_rf[best_idx].item() + origin_array[y_pos, x_pos, 1] = local_cf[best_idx].item() pbar.update(1) - pbar.close() + pbar.close() return origin_array @@ -429,8 +602,7 @@ def dataset4dstem_polar_transform( ) n_phi = phi_bins.numel() n_r = radial_bins.numel() - result_dtype = np.result_type(self.array.dtype, np.float32) - out = np.empty((scan_y, scan_x, n_phi, n_r), dtype=result_dtype) + out = np.empty((scan_y, scan_x, n_phi, n_r), dtype=np.float32) for iy in range(scan_y): for ix in range(scan_x): dp = torch.from_numpy(self.array[iy, ix].astype(np.float32)).to(device) From db08dcf61dbab47f34bd1bdab70fb32281c9ca0a Mon Sep 17 00:00:00 2001 From: ehrhardtkm Date: Tue, 17 Mar 2026 14:40:14 -0700 Subject: [PATCH 130/140] make calculate_Gr use precomputed bg --- .../core/datastructures/dataset4dstem.py | 19 ++++++++++++++++--- src/quantem/diffraction/polar.py | 11 ++++++++--- 2 files changed, 24 insertions(+), 6 deletions(-) diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index 27ea385a..6cbedc52 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -8,7 +8,12 @@ from quantem.core.datastructures.dataset2d import Dataset2d from quantem.core.datastructures.dataset4d import Dataset4d -from quantem.core.datastructures.polar4dstem import dataset4dstem_polar_transform +from quantem.core.datastructures.polar4dstem import ( + auto_origin_id as _auto_origin_id, +) +from quantem.core.datastructures.polar4dstem import ( + dataset4dstem_polar_transform as _dataset4dstem_polar_transform, +) from quantem.core.utils.validators import ensure_valid_array from quantem.core.visualization import show_2d from quantem.core.visualization.visualization_utils import ScalebarConfig @@ -78,7 +83,7 @@ def __init__( _token : object | None, optional Token to prevent direct instantiation, by default None """ - mdata_keys_4dstem = ["r_to_q_rotation_cw_deg", "ellipticity"] + mdata_keys_4dstem = ["q_to_r_rotation_ccw_deg", "q_transpose", "ellipticity"] for k in mdata_keys_4dstem: if k not in metadata.keys(): metadata[k] = None @@ -800,4 +805,12 @@ def median_filter_masked_pixels(self, mask: np.ndarray, kernel_width: int = 3): self.array[:, :, x_min:x_max, y_min:y_max], axis=(2, 3) ) - polar_transform = dataset4dstem_polar_transform + def auto_origin_id(self, **kwargs): + """Find diffraction centers by minimizing angular intensity variation. + + Delegates to the module-level ``auto_origin_id`` function. + See its docstring for full parameter details. + """ + return _auto_origin_id(self, **kwargs) + + polar_transform = _dataset4dstem_polar_transform diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index 58aecb00..0507ef83 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -68,6 +68,7 @@ def __init__( self.Sk: torch.Tensor | None = None self.Fk: torch.Tensor | None = None self.bg: torch.Tensor | None = None + self.f: torch.Tensor | None = None self.Fk_mask: torch.Tensor | None = None self.Fk_damped: torch.Tensor | None = None self.reduced_pdf_damped: torch.Tensor | None = None @@ -647,6 +648,8 @@ def fit_bg( # compute bg and the average scattering factor f(k) bg = self._scattering_model_torch(k2, c_scaled, i0_scaled, s0, i1_scaled, s1) f = bg - c_scaled + self.bg = bg + self.f = f return bg, f def calculate_Gr( @@ -750,9 +753,11 @@ def calculate_Gr( Ik = self.Ik else: Ik = self.calculate_radial_mean(mask_realspace=mask_bool, returnval=True) - # background fitting on Ik is better with wider range of values so kmin_fit/kmax_fit - # can be different from kmin/kmax used for the final F(k) and G(r) calculation - bg, f = self.fit_bg(Ik, self.kmin_fit, self.kmax_fit) + # reuse existing background fit if already computed + if self.bg is not None and self.f is not None: + bg, f = self.bg, self.f + else: + bg, f = self.fit_bg(Ik, self.kmin_fit, self.kmax_fit) # prevent division by near-zero values which cause NaNs at high k f_safe = torch.clamp(f, min=1e-10 * f.max()) From df48ac86185c29f2b5e52e5309f879029f070d8b Mon Sep 17 00:00:00 2001 From: ehrhardtkm Date: Mon, 27 Apr 2026 16:30:56 -0700 Subject: [PATCH 131/140] refactor and row/col convention cleanup --- .../core/datastructures/dataset4dstem.py | 16 - .../core/datastructures/polar4dstem.py | 593 +--------------- src/quantem/diffraction/polar.py | 671 +++++++++--------- src/quantem/diffraction/polar_transform.py | 621 ++++++++++++++++ src/quantem/tomography/utils.py | 98 ++- tests/diffraction/test_polar.py | 44 +- 6 files changed, 1060 insertions(+), 983 deletions(-) create mode 100644 src/quantem/diffraction/polar_transform.py diff --git a/src/quantem/core/datastructures/dataset4dstem.py b/src/quantem/core/datastructures/dataset4dstem.py index 6cbedc52..87989c7f 100644 --- a/src/quantem/core/datastructures/dataset4dstem.py +++ b/src/quantem/core/datastructures/dataset4dstem.py @@ -8,12 +8,6 @@ from quantem.core.datastructures.dataset2d import Dataset2d from quantem.core.datastructures.dataset4d import Dataset4d -from quantem.core.datastructures.polar4dstem import ( - auto_origin_id as _auto_origin_id, -) -from quantem.core.datastructures.polar4dstem import ( - dataset4dstem_polar_transform as _dataset4dstem_polar_transform, -) from quantem.core.utils.validators import ensure_valid_array from quantem.core.visualization import show_2d from quantem.core.visualization.visualization_utils import ScalebarConfig @@ -804,13 +798,3 @@ def median_filter_masked_pixels(self, mask: np.ndarray, kernel_width: int = 3): self.array[:, :, index_x, index_y] = np.median( self.array[:, :, x_min:x_max, y_min:y_max], axis=(2, 3) ) - - def auto_origin_id(self, **kwargs): - """Find diffraction centers by minimizing angular intensity variation. - - Delegates to the module-level ``auto_origin_id`` function. - See its docstring for full parameter details. - """ - return _auto_origin_id(self, **kwargs) - - polar_transform = _dataset4dstem_polar_transform diff --git a/src/quantem/core/datastructures/polar4dstem.py b/src/quantem/core/datastructures/polar4dstem.py index d237ed73..c48a8b81 100644 --- a/src/quantem/core/datastructures/polar4dstem.py +++ b/src/quantem/core/datastructures/polar4dstem.py @@ -1,25 +1,17 @@ -from __future__ import annotations - -from typing import TYPE_CHECKING, Any +from typing import Self import numpy as np -import torch -import torch.nn.functional as F from numpy.typing import NDArray -from tqdm import tqdm - -if TYPE_CHECKING: - from .dataset4dstem import Dataset4dstem from quantem.core.datastructures.dataset4d import Dataset4d class Polar4dstem(Dataset4d): - """4D-STEM dataset in polar coordinates (scan_y, scan_x, phi, r).""" + """4D-STEM dataset in polar coordinates (scan_row, scan_col, phi, r_pix).""" def __init__( self, - array: NDArray | Any, + array: NDArray, name: str, origin: NDArray | tuple | list | float | int, sampling: NDArray | tuple | list | float | int, @@ -37,7 +29,7 @@ def __init__( "polar_radial_step", "polar_num_annular_bins", "polar_two_fold_rotation_symmetry", - "polar_ellipse_params", + "polar_ellipticity", ] for k in mdata_keys_polar: if k not in metadata: @@ -57,14 +49,14 @@ def __init__( @classmethod def from_array( cls, - array: NDArray | Any, + array: NDArray, name: str | None = None, origin: NDArray | tuple | list | float | int | None = None, sampling: NDArray | tuple | list | float | int | None = None, units: list[str] | tuple | list | None = None, signal_units: str = "arb. units", metadata: dict | None = None, - ) -> "Polar4dstem": + ) -> Self: array = np.asarray(array) if array.ndim != 4: raise ValueError( @@ -97,576 +89,3 @@ def n_phi(self) -> int: @property def n_r(self) -> int: return int(self.array.shape[3]) - - -def _to_numpy(tensor: torch.Tensor) -> NDArray: - """Convert torch tensor to numpy array.""" - return tensor.detach().cpu().numpy() - - -def _normalize_coords_for_grid_sample( - coords_y: torch.Tensor, - coords_x: torch.Tensor, - height: int, - width: int, -) -> torch.Tensor: - """ - Convert pixel coordinates to normalized [-1, 1] coordinates for grid_sample. - grid_sample expects x_norm = 2*x/(W-1) - 1, y_norm = 2*y/(H-1) - 1, - stacked as (..., 2) in [x, y] order. - """ - x_norm = 2.0 * coords_x / (width - 1) - 1.0 - y_norm = 2.0 * coords_y / (height - 1) - 1.0 - return torch.stack([x_norm, y_norm], dim=-1) - - -def _polar_to_cartesian_offsets( - phi: torch.Tensor, - r: torch.Tensor, - ellipse_params: tuple[float, float, float] | None, - device: str = "cpu", -) -> tuple[torch.Tensor, torch.Tensor]: - """Convert polar (phi, r) grids to Cartesian (x, y) offsets from the origin, - optionally correcting for elliptical distortion.""" - if ellipse_params is None: - x = r * torch.cos(phi) - y = r * torch.sin(phi) - else: - if len(ellipse_params) != 3: - raise ValueError("ellipse_params must be (a, b, theta_deg).") - a, b, theta_deg = ellipse_params - theta = torch.deg2rad(torch.tensor(theta_deg, dtype=torch.float32, device=device)) - # Rotate into the ellipse frame, scale by a/b to undo the distortion, - # then rotate back so sampling follows the true circular rings - alpha = phi - theta - u = (a / b) * r * torch.cos(alpha) - v_prime = r * torch.sin(alpha) - cos_t = torch.cos(theta) - sin_t = torch.sin(theta) - x = u * cos_t - v_prime * sin_t - y = u * sin_t + v_prime * cos_t - return x, y - - -def _build_candidate_grids( - base_x_norm: torch.Tensor, - base_y_norm: torch.Tensor, - center_row: int, - center_col: int, - margin: int, - ny: int, - nx: int, - x_norm_scale: float, - y_norm_scale: float, - device: str = "cpu", -) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor]: - """Build a batch of normalized sampling grids for all candidate origins - within a search window around (center_row, center_col).""" - # Enumerate all pixel positions in the search window, clamped to image bounds - rows = torch.arange( - max(0, center_row - margin), - min(ny, center_row + margin + 1), - dtype=torch.long, - device=device, - ) - cols = torch.arange( - max(0, center_col - margin), - min(nx, center_col + margin + 1), - dtype=torch.long, - device=device, - ) - row_grid, col_grid = torch.meshgrid(rows, cols, indexing="ij") - row_flat, col_flat = row_grid.reshape(-1), col_grid.reshape(-1) - # Shift the pre-computed polar offsets to each candidate origin, - # converting to grid_sample's [-1, 1] normalized coordinates - grid_x = base_x_norm.unsqueeze(0) + (col_flat.float() * x_norm_scale - 1.0)[:, None, None] - grid_y = base_y_norm.unsqueeze(0) + (row_flat.float() * y_norm_scale - 1.0)[:, None, None] - grids = torch.stack([grid_x, grid_y], dim=-1) # (N, n_phi, n_r, 2) - return row_flat, col_flat, grids - - -def _angular_std_scores( - dp_batch: torch.Tensor, - grids: torch.Tensor, - min_r_idx: int, - max_r_idx: int, -) -> torch.Tensor: - """Score candidate origins by angular std over a mid-radius band. - Lower scores indicate better centering.""" - n = grids.shape[0] - # Sample the diffraction pattern at each candidate's polar grid positions - polars = F.grid_sample( - dp_batch.expand(n, -1, -1, -1), - grids, - mode="bilinear", - padding_mode="zeros", - align_corners=True, - ) - # A correctly centered pattern has uniform intensity along each ring, - # so the angular std is minimized at the true center - region = polars.squeeze(1)[:, :, min_r_idx:max_r_idx] - return region.std(dim=1).sum(dim=1) - - -def _build_polar_sampling_offsets( - ellipse_params: tuple[float, float, float] | None, - num_annular_bins: int, - radial_min: float, - radial_max_eff: float, - radial_step: float, - two_fold_rotation_symmetry: bool, - device: str = "cpu", -) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]: - """Build origin-independent Cartesian offsets for a polar sampling grid. - Returns (offset_x, offset_y, phi_bins, radial_bins) where offset_x and - offset_y have shape (n_phi, n_r) and represent pixel displacements from - an arbitrary origin.""" - if radial_step <= 0: - raise ValueError(f"Got radial_step = {radial_step}. radial_step must be > 0.") - if num_annular_bins < 1: - raise ValueError("num_annular_bins must be >= 1.") - - radial_bins = torch.arange( - radial_min, radial_max_eff, radial_step, dtype=torch.float32, device=device - ) - if radial_bins.numel() == 0: - radial_bins = torch.tensor([radial_min], dtype=torch.float32, device=device) - phi_range = torch.pi if two_fold_rotation_symmetry else 2.0 * torch.pi - # Drop the last endpoint because 0 and 2pi (or pi) are the same angle - phi_bins = torch.linspace( - 0.0, phi_range, num_annular_bins + 1, dtype=torch.float32, device=device - )[:-1] - phi_grid, r_grid = torch.meshgrid(phi_bins, radial_bins, indexing="ij") - # Compute offsets relative to origin (0,0) so they can be reused - # for any candidate origin by simple translation - offset_x, offset_y = _polar_to_cartesian_offsets(phi_grid, r_grid, ellipse_params, device) - return offset_x, offset_y, phi_bins, radial_bins - - -def _compute_radial_max( - ny: int, - nx: int, - origin_row: float, - origin_col: float, - radial_max: float | None, - radial_min: float, - radial_step: float, -) -> float: - """Compute the effective maximum radius, clamped to image bounds.""" - # Use the shortest distance from the origin to any image edge so the - # polar grid never samples outside the image bounds - if radial_max is None: - radial_max_eff = float( - min( - origin_row, - (ny - 1) - origin_row, - origin_col, - (nx - 1) - origin_col, - ) - ) - else: - radial_max_eff = float(radial_max) - # Guarantee at least one radial bin - if radial_max_eff <= radial_min: - radial_max_eff = radial_min + radial_step - return radial_max_eff - - -def _precompute_polar_coords( - ny: int, - nx: int, - origin_row: float, - origin_col: float, - ellipse_params: tuple[float, float, float] | None, - num_annular_bins: int, - radial_min: float, - radial_max: float | None, - radial_step: float, - two_fold_rotation_symmetry: bool, - device: str = "cpu", -) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, float]: - """Build a normalized sampling grid for a single known origin.""" - origin_row = float(origin_row) - origin_col = float(origin_col) - # Clamp radial range so the polar grid stays within image bounds - radial_max_eff = _compute_radial_max( - ny, - nx, - origin_row, - origin_col, - radial_max, - radial_min, - radial_step, - ) - # Get origin-independent polar offsets in pixel coordinates - offset_x, offset_y, phi_bins, radial_bins = _build_polar_sampling_offsets( - ellipse_params, - num_annular_bins, - radial_min, - radial_max_eff, - radial_step, - two_fold_rotation_symmetry, - device, - ) - # Translate offsets to absolute pixel pos at this origin - coords_x = offset_x + origin_col - coords_y = offset_y + origin_row - # Convert to [-1, 1] normalized coordinates expected by grid_sample - grid = _normalize_coords_for_grid_sample(coords_y, coords_x, ny, nx) - grid = grid.unsqueeze(0) # (1, n_phi, n_r, 2) - return grid, phi_bins, radial_bins, radial_max_eff - - -def auto_origin_id( - data: "Dataset4dstem", - *, - ellipse_params: tuple[float, float, float] | None = None, - num_annular_bins: int = 180, - radial_min: float = 0.0, - radial_max: float | None = None, - radial_step: float = 1.0, - two_fold_rotation_symmetry: bool = False, - device: str = "cpu", -) -> NDArray: - """ - Automatic diffraction center finding by minimizing angular intensity - variation in the polar transform. A correctly centered diffraction - pattern has uniform intensity along each ring, so the center that - minimizes the angular standard deviation is the true beam center. - - Uses a coarse-to-fine search on the mean diffraction pattern to find - a global center, then refines per scan position to account for beam - drift across the scan. - - Parameters - ---------- - data : Dataset4dstem - A 4D-STEM dataset (or 2D diffraction pattern wrapped as 4D). - ellipse_params : tuple or None - Ellipse parameters (a, b, theta_deg) for distortion correction. - num_annular_bins : int - Number of angular bins for the final polar transform (not used - during center-finding, which uses 36 bins for speed). - radial_min : float - Minimum radius in pixels. - radial_max : float or None - Maximum radius in pixels. - radial_step : float - Radial step size in pixels. - two_fold_rotation_symmetry : bool - If True, use only 0 to pi range for angles. - device : str - Torch device for computation ("cpu", "cuda", "cuda:0", etc.). - - Returns - ------- - origin_array : np.ndarray - Array of shape (scan_y, scan_x, 2) containing (row, col) origin - estimates in pixels. - """ - if len(data.array.shape) == 2: - ny, nx = data.array.shape - scan_y, scan_x = 1, 1 - elif len(data.array.shape) == 4: - scan_y, scan_x, ny, nx = data.array.shape - else: - raise ValueError( - f" Got array with shape {data.array.shape}." - "To use auto_origin_id, pass a 2D or 4DSTEM dataset." - ) - - origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) - total_positions = scan_y * scan_x - - # first get COM of mean DP because it gives a robust rough center - array_4d = data.array if data.array.ndim == 4 else data.array[None, None, :, :] - mean_dp_np = array_4d.mean(axis=(0, 1)).astype(np.float32) - total_intensity = mean_dp_np.sum() - yy_grid, xx_grid = np.mgrid[0:ny, 0:nx] - com_row = int(round(float((yy_grid * mean_dp_np).sum() / total_intensity))) - com_col = int(round(float((xx_grid * mean_dp_np).sum() / total_intensity))) - - # building a fixed polar grid that is safe for all candidates - # safe_rmax ensures no candidate's grid extends outside the image - global_margin = 20 - safe_rmax = float( - min( - com_row - global_margin, - (ny - 1) - (com_row + global_margin), - com_col - global_margin, - (nx - 1) - (com_col + global_margin), - ) - ) - if radial_max is not None: - safe_rmax = min(safe_rmax, float(radial_max)) - if safe_rmax <= radial_min: - safe_rmax = radial_min + radial_step - # use very coarse binning because asymmetry is still captured at - # low angular resolution and is significantly faster - search_n_phi = 36 - offset_x, offset_y, _, radial_bins = _build_polar_sampling_offsets( - ellipse_params, - search_n_phi, - radial_min, - safe_rmax, - radial_step, - two_fold_rotation_symmetry, - device, - ) - n_r = radial_bins.numel() - min_r_idx = int(np.floor(0.1 * n_r)) - max_r_idx = int(np.ceil(0.9 * n_r)) - # Normalize offsets to [-1, 1] because grid_sample expects normalized coordinates - x_norm_scale = 2.0 / (nx - 1) - y_norm_scale = 2.0 / (ny - 1) - base_x_norm = offset_x * x_norm_scale - base_y_norm = offset_y * y_norm_scale - - # now find actual center - # Coarse search over ±global_margin around COM - coarse_step = 4 - coarse_rows = torch.arange( - max(0, com_row - global_margin), - min(ny, com_row + global_margin + 1), - coarse_step, - dtype=torch.long, - device=device, - ) - coarse_cols = torch.arange( - max(0, com_col - global_margin), - min(nx, com_col + global_margin + 1), - coarse_step, - dtype=torch.long, - device=device, - ) - # Create all (row, col) candidate pairs and flatten for batched evaluation - coarse_row_grid, coarse_col_grid = torch.meshgrid(coarse_rows, coarse_cols, indexing="ij") - coarse_row_flat, coarse_col_flat = coarse_row_grid.reshape(-1), coarse_col_grid.reshape(-1) - # Shift polar offsets to each candidate origin in normalized coordinates - coarse_gx = ( - base_x_norm.unsqueeze(0) + (coarse_col_flat.float() * x_norm_scale - 1.0)[:, None, None] - ) - coarse_gy = ( - base_y_norm.unsqueeze(0) + (coarse_row_flat.float() * y_norm_scale - 1.0)[:, None, None] - ) - coarse_grids = torch.stack([coarse_gx, coarse_gy], dim=-1) - # Score all coarse candidates on the mean DP and pick the best one - mean_dp_batch = torch.from_numpy(mean_dp_np).to(device).unsqueeze(0).unsqueeze(0) - coarse_scores = _angular_std_scores(mean_dp_batch, coarse_grids, min_r_idx, max_r_idx) - best_coarse_idx = coarse_scores.argmin().item() - coarse_best_row = int(coarse_row_flat[best_coarse_idx].item()) - coarse_best_col = int(coarse_col_flat[best_coarse_idx].item()) - - # Fine search (step=1) around coarse best for global center of mean DP - fine_margin = 6 - fine_row_flat, fine_col_flat, fine_grids = _build_candidate_grids( - base_x_norm, - base_y_norm, - coarse_best_row, - coarse_best_col, - fine_margin, - ny, - nx, - x_norm_scale, - y_norm_scale, - device, - ) - fine_scores = _angular_std_scores(mean_dp_batch, fine_grids, min_r_idx, max_r_idx) - best_fine_idx = fine_scores.argmin().item() - global_row = int(fine_row_flat[best_fine_idx].item()) - global_col = int(fine_col_flat[best_fine_idx].item()) - # Get center for each scan pos by fine search around global center - # Assuming that the center doesn't shift more than 10 pixels across the scan - local_margin = 10 - local_rf, local_cf, local_grids = _build_candidate_grids( - base_x_norm, - base_y_norm, - global_row, - global_col, - local_margin, - ny, - nx, - x_norm_scale, - y_norm_scale, - device, - ) - pbar = tqdm(total=total_positions, desc="Finding origin for each scan position") - for y_pos in range(scan_y): - row_dps = torch.from_numpy(array_4d[y_pos].astype(np.float32)).to( - device - ) # (scan_x, ny, nx) - - for x_pos in range(scan_x): - dp_batch = row_dps[x_pos].unsqueeze(0).unsqueeze(0) - scores = _angular_std_scores(dp_batch, local_grids, min_r_idx, max_r_idx) - best_idx = scores.argmin().item() - origin_array[y_pos, x_pos, 0] = local_rf[best_idx].item() - origin_array[y_pos, x_pos, 1] = local_cf[best_idx].item() - pbar.update(1) - - pbar.close() - return origin_array - - -def dataset4dstem_polar_transform( - self: "Dataset4dstem", - origin_array: NDArray | torch.Tensor | None = None, - ellipse_params: tuple[float, float, float] | None = None, - num_annular_bins: int = 180, - radial_min: float = 0.0, - radial_max: float | None = None, - radial_step: float = 1.0, - two_fold_rotation_symmetry: bool = False, - name: str | None = None, - signal_units: str | None = None, - scan_pos: tuple[int, int] | None = None, - device: str = "cpu", -) -> Polar4dstem | torch.Tensor: - if self.array.ndim != 4: - raise ValueError( - f"Found array with shape: {self.array.shape}. " - "polar_transform requires a 4D-STEM dataset (ndim=4)." - ) - scan_y, scan_x, ny, nx = self.array.shape - - # Standardize origin_array input - if isinstance(origin_array, torch.Tensor): - origin_array = _to_numpy(origin_array) - origin_array = np.asarray(origin_array) if origin_array is not None else None - if origin_array is None: - center = np.array([(ny - 1) / 2.0, (nx - 1) / 2.0], dtype=float) - origins = np.broadcast_to(center, (scan_y, scan_x, 2)).copy() - elif origin_array.shape == (2,): - origins = np.empty((scan_y, scan_x, 2), dtype=float) - origins[...] = origin_array - elif origin_array.shape == (scan_y, scan_x, 2): - origins = origin_array - else: - raise ValueError( - f" Got {origin_array.shape}. " - "origin_array must have shape None, (2,) or (scan_y, scan_x, 2)." - ) - - # If scan_pos is provided, compute polar transform only for that position - if scan_pos is not None: - iy, ix = scan_pos - dp = torch.from_numpy(self.array[iy, ix].astype(np.float32)).to(device) - r0 = float(origins[iy, ix, 0]) - c0 = float(origins[iy, ix, 1]) - grid, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( - ny=ny, - nx=nx, - origin_row=r0, - origin_col=c0, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - device=device, - ) - dp_batch = dp.unsqueeze(0).unsqueeze(0) # (1, 1, ny, nx) - polar2d = F.grid_sample( - dp_batch, - grid, - mode="bilinear", - padding_mode="zeros", - align_corners=True, - ) - return polar2d.squeeze(0).squeeze(0) # (n_phi, n_r) - - # Use the global minimum safe radius across all origins so every scan - # position maps to the same-size polar grid (required for a uniform 4D output) - if radial_max is None: - r_row_pos = origins[:, :, 0] - r_row_neg = (ny - 1) - origins[:, :, 0] - r_col_pos = origins[:, :, 1] - r_col_neg = (nx - 1) - origins[:, :, 1] - radial_max_eff_array = np.minimum.reduce([r_row_pos, r_row_neg, r_col_pos, r_col_neg]) - radial_max = float(max(radial_max_eff_array.min(), radial_min + radial_step)) - - # Compute grid for first position to get output shape - grid, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( - ny=ny, - nx=nx, - origin_row=float(origins[0, 0, 0]), - origin_col=float(origins[0, 0, 1]), - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - device=device, - ) - n_phi = phi_bins.numel() - n_r = radial_bins.numel() - out = np.empty((scan_y, scan_x, n_phi, n_r), dtype=np.float32) - for iy in range(scan_y): - for ix in range(scan_x): - dp = torch.from_numpy(self.array[iy, ix].astype(np.float32)).to(device) - r0 = float(origins[iy, ix, 0]) - c0 = float(origins[iy, ix, 1]) - grid, _, _, _ = _precompute_polar_coords( - ny=ny, - nx=nx, - origin_row=r0, - origin_col=c0, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - device=device, - ) - dp_batch = dp.unsqueeze(0).unsqueeze(0) - polar2d = F.grid_sample( - dp_batch, - grid, - mode="bilinear", - padding_mode="zeros", - align_corners=True, - ) - out[iy, ix] = _to_numpy(polar2d.squeeze(0).squeeze(0)) - - # Express polar axes in physical units matching the input dataset's calibration - phi_range = np.pi if two_fold_rotation_symmetry else 2.0 * np.pi - phi_step_deg = (phi_range / float(n_phi)) * (180.0 / np.pi) - sampling = np.zeros(4, dtype=float) - origin = np.zeros(4, dtype=float) - sampling[0:2] = np.asarray(self.sampling)[0:2] - sampling[2] = phi_step_deg - sampling[3] = float(np.asarray(self.sampling)[-1]) * radial_step - origin[0:2] = np.asarray(self.origin)[0:2] - origin[2] = 0.0 - origin[3] = radial_min * float(np.asarray(self.sampling)[-1]) - units = [ - self.units[0], - self.units[1], - "deg", - self.units[-1], - ] - metadata = dict(self.metadata) - metadata.update( - { - "polar_radial_min": float(radial_min), - "polar_radial_max": float(radial_max_eff), - "polar_radial_step": float(radial_step), - "polar_num_annular_bins": int(n_phi), - "polar_two_fold_rotation_symmetry": bool(two_fold_rotation_symmetry), - "polar_ellipse_params": tuple(ellipse_params) if ellipse_params is not None else None, - } - ) - return Polar4dstem( - array=out, - name=name if name is not None else f"{self.name}_polar", - origin=origin, - sampling=sampling, - units=units, - signal_units=signal_units if signal_units is not None else self.signal_units, - metadata=metadata, - origin_array=origins, - _token=Polar4dstem._token, - ) diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index 0507ef83..d389c055 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -1,7 +1,7 @@ from __future__ import annotations from collections.abc import Iterable -from typing import Any, Literal +from typing import Literal, Self import matplotlib.pyplot as plt import numpy as np @@ -10,15 +10,12 @@ from numpy.typing import NDArray from quantem.core.datastructures.dataset2d import Dataset2d -from quantem.core.datastructures.dataset3d import Dataset3d from quantem.core.datastructures.dataset4dstem import Dataset4dstem -from quantem.core.datastructures.polar4dstem import ( - Polar4dstem, - auto_origin_id, - dataset4dstem_polar_transform, -) +from quantem.core.datastructures.polar4dstem import Polar4dstem from quantem.core.io.serialize import AutoSerialize -from quantem.core.utils.validators import ensure_valid_array +from quantem.core.utils.utils import to_numpy +from quantem.diffraction.polar_transform import auto_origin_id, polar_transform +from quantem.tomography.utils import gaussian_filter_1d, gaussian_kernel_1d # TODO: subpixel origin finding (auto_origin_id currently uses integer pixel search) # TODO: elliptical distortion correction in origin finding @@ -38,7 +35,49 @@ class PairDistributionFunction(AutoSerialize): - formation of F(k) and a windowed sine transform to obtain G(r) - optional density estimation and origin correction (Yoshimoto & Omote-style iteration) - basic plotting helpers for I(k), background, F(k), G(r), and g(r) - Some analysis methods (FEM, clustering, etc.) will be implemented in future revisions. + + Attributes + ---------- + polar : Polar4dstem + Polar-transformed diffraction data wrapped by this instance. + input_data : Dataset4dstem, Polar4dstem, or None + Dataset that was polar-transformed to produce ``self.polar``, + preserved for reference. A ``Dataset2d`` input to ``from_data`` is + wrapped as a 1x1 ``Dataset4dstem`` before being stored here. + device : str + Torch device used for computation. + Ik : torch.Tensor or None + Azimuthally averaged intensity I(k), set by ``calculate_radial_mean``. + bg : torch.Tensor or None + Fitted background B(k), set by ``fit_bg``. + f : torch.Tensor or None + Empirical approximation of the mean-squared atomic scattering factor + ⟨f(k)⟩². Set by ``fit_bg``. + Sk : torch.Tensor or None + Structure factor S(k) = 1 + [I(k) − B(k)] / f(k). Set by ``calculate_Gr``. + Fk : torch.Tensor or None + Reduced structure factor F(k) = 2π · k · [S(k) − 1]. The 2π factor is + explicitly included (py4dstem omits it). Set by ``calculate_Gr``. + Fk_mask : torch.Tensor or None + Window applied to F(k) before the sine transform, combining a bandpass + and a Lorch taper. Set by ``calculate_Gr``. + Fk_damped : torch.Tensor or None + F(k) after iterative low-r oscillation damping, set by ``estimate_density``. + reduced_pdf_damped : torch.Tensor or None + G(r) recomputed from the damped F(k), set by ``estimate_density``. + rho0 : float or None + Estimated atomic number density ρ₀ (atoms/ų), set by ``estimate_density``. + + Exposed as read-only numpy-valued properties: + + r : NDArray or None + Real-space radial axis in Å. + reduced_pdf : NDArray or None + Reduced pair distribution function G(r), obtained by windowed sine + transform of F(k): + G(r) = (2/π) ∫ F(k) · sin(2π · k · r) dk. + pdf : NDArray or None + Pair distribution function g(r) = 1 + G(r) / (4π · r · ρ₀). """ _token = object() @@ -46,7 +85,7 @@ class PairDistributionFunction(AutoSerialize): def __init__( self, polar: Polar4dstem, - input_data: Any | None = None, + input_data: Dataset4dstem | Polar4dstem | None = None, device: str = "cpu", _token: object | None = None, ): @@ -80,7 +119,7 @@ def __init__( @classmethod def from_data( cls, - data: NDArray | Dataset2d | Dataset3d | Dataset4dstem | Polar4dstem, + data: Dataset2d | Dataset4dstem | Polar4dstem, *, find_origin: bool = True, origin_row: float | None = None, @@ -92,32 +131,44 @@ def from_data( radial_step: float = 1.0, two_fold_rotation_symmetry: bool = False, device: str = "cpu", - ): - """ - -> "PairDistributionFunction" - Create a PairDistributionFunction object from various input types. + ) -> Self: + """Create a PairDistributionFunction from a dataset. Parameters ---------- - data - Supported inputs: - - 2D numpy array (single diffraction pattern) - - 4D numpy array (scan_y, scan_x, ky, kx) - - Dataset2d - - Dataset4dstem - - Polar4dstem - - If a :class:`Polar4dstem` is provided, it is used directly and no origin finding - or polar transform is performed. - find_origin - If True, finds the origin for each scan position by calling - :meth:`find_origin`. If False, `origin_row`/`origin_col` are used (or default - to the image center). - origin_row, origin_col - Diffraction-space origin (in pixels), used only if `find_origin=False`. If None, - defaults to the central pixel of the diffraction pattern. - Other parameters - Passed through to Dataset4dstem.polar_transform when needed. + data : Dataset4dstem, Dataset2d, or Polar4dstem + - ``Dataset4dstem``: triggers origin finding (optional) and polar + transform. + - ``Dataset2d``: single averaged diffraction pattern (e.g. SAED + or a pre-averaged 4DSTEM result); wrapped as a 1x1 scan + internally. + - ``Polar4dstem``: already polar-transformed; used directly, no + origin finding or polar transform performed. + find_origin : bool + If True, run ``auto_origin_id`` to find the origin at each scan + position. If False, use ``origin_row`` / ``origin_col`` (or the + image center if those are None). + origin_row, origin_col : float or None + Fixed diffraction-space origin in pixels, used only when + ``find_origin=False``. Defaults to the center of the diffraction + pattern. + ellipse_params : tuple of (float, float, float) or None + Elliptical distortion parameters ``(a, b, theta_deg)`` applied + during origin finding and polar transform. + num_annular_bins : int + Number of angular bins in the polar transform. + radial_min, radial_max : float or None + Radial range of the polar transform, in pixels. + radial_step : float + Radial step size in pixels. + two_fold_rotation_symmetry : bool + If True, sample only ``[0, pi)`` in the angular axis. + device : str + Torch device used for computation. + + Returns + ------- + PairDistributionFunction """ # Polar input: use directly if isinstance(data, Polar4dstem): @@ -132,7 +183,7 @@ def from_data( f"Found array with shape: {arr2d.shape}. " "Dataset2d for PairDistributionFunction must be 2D." ) - arr4 = arr2d[None, None, ...] # (1, 1, ky, kx) + arr4 = arr2d[None, None, ...] # (1, 1, n_row, n_col) data = Dataset4dstem.from_array( array=arr4, @@ -151,7 +202,7 @@ def from_data( # Dataset4dstem input: polar-transform it if isinstance(data, Dataset4dstem): - scan_y, scan_x, ny, nx = data.array.shape + scan_row, scan_col, n_row, n_col = data.array.shape if find_origin: origin_array = auto_origin_id( data, @@ -165,14 +216,14 @@ def from_data( ) else: if origin_row is None: - origin_row = (ny - 1) / 2.0 + origin_row = (n_row - 1) / 2.0 if origin_col is None: - origin_col = (nx - 1) / 2.0 - origin_array = np.zeros((scan_y, scan_x, 2), dtype=float) + origin_col = (n_col - 1) / 2.0 + origin_array = np.zeros((scan_row, scan_col, 2), dtype=float) origin_array[..., 0] = origin_row origin_array[..., 1] = origin_col - polar = dataset4dstem_polar_transform( + polar = polar_transform( data, origin_array=origin_array, ellipse_params=ellipse_params, @@ -185,62 +236,22 @@ def from_data( ) return cls(polar=polar, input_data=data, device=device, _token=cls._token) - # Dataset3d input: not yet specified how to interpret - if isinstance(data, Dataset3d): - raise NotImplementedError( - "PairDistributionFunction.from_data does not yet support Dataset3d inputs. " - "Please provide a 4D-STEM dataset or a 2D diffraction pattern." - ) - - # Numpy array input - arr = ensure_valid_array(data) - if arr.ndim == 2: - ds2 = Dataset2d.from_array(arr, name="rdf_input_2d") - - return cls.from_data( - ds2, - find_origin=find_origin, - origin_row=origin_row, - origin_col=origin_col, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - device=device, - ) - elif arr.ndim == 4: - ds4 = Dataset4dstem.from_array(arr, name="rdf_input_4dstem") - return cls.from_data( - ds4, - find_origin=find_origin, - origin_row=origin_row, - origin_col=origin_col, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - device=device, - ) - else: - raise ValueError( - f"Found array with shape: {arr.shape}. " - "PairDistributionFunction.from_data only supports 2D or 4D arrays." - ) + raise TypeError( + f"Got {type(data).__name__}. PairDistributionFunction.from_data " + "accepts Polar4dstem, Dataset4dstem, or Dataset2d. Wrap numpy " + "arrays with Dataset4dstem.from_array or Dataset2d.from_array first." + ) # ------------------------------------------------------------------ # Convenience accessors # ------------------------------------------------------------------ @property - def qq(self) -> Any: + def qq(self) -> NDArray: """ Scattering vector coordinate array along the radial dimension of `self.polar`, in physical units (using Polar4dstem.sampling and origin). """ - # Polar4dstem dims: (scan_y, scan_x, phi, r) + # Polar4dstem dims: (scan_row, scan_col, phi, r_pix) # radial axis is 3 # origin[3] is the physical q-value at bin 0 (radial_min * pixel_size), # sampling[3] is the physical step per bin (radial_step * pixel_size). @@ -254,233 +265,24 @@ def r(self) -> NDArray | None: """Real-space radial grid as a numpy array.""" if self._r is None: return None - return self._to_numpy(self._r) + return to_numpy(self._r) @property def reduced_pdf(self) -> NDArray | None: """Reduced pair distribution function G(r) as a numpy array.""" if self._reduced_pdf is None: return None - return self._to_numpy(self._reduced_pdf) + return to_numpy(self._reduced_pdf) @property def pdf(self) -> NDArray | None: """Pair distribution function g(r) as a numpy array.""" if self._pdf is None: return None - return self._to_numpy(self._pdf) - - # ------------------------------------------------------------------ - # Helper functions - # ------------------------------------------------------------------ - def _get_mask_bool(self, mask_realspace): - """ - Normalize a real-space mask specification to a boolean (rx, ry) mask. - - Returns - ------- - mask_bool : np.ndarray or None - Boolean mask of shape (rx, ry), or None if `mask_realspace` is None. - """ - mask_bool = None - if mask_realspace is not None: - rx, ry = self.polar.array.shape[:2] - mask_realspace = np.asarray(mask_realspace) - - if mask_realspace.dtype == bool and mask_realspace.shape == (rx, ry): - mask_bool = mask_realspace - else: - raise ValueError( - f"Got shape {mask_realspace.shape}. " - f"mask_realspace must be boolean array of shape ({rx}, {ry})." - ) - return mask_bool - - # ------------------------------------------------------------------ - # Torch conversion utilities - # ------------------------------------------------------------------ - - def _to_torch(self, arr: NDArray) -> torch.Tensor: - return torch.from_numpy(arr.astype(np.float32)).to(device=self.device) - - def _to_numpy(self, tensor: torch.Tensor) -> NDArray: - return tensor.detach().cpu().numpy() - - @staticmethod - def _gaussian_kernel_1d( - sigma: float, device: str = "cpu", num_sigmas: float = 3.0 - ) -> torch.Tensor: - """Create 1D Gaussian kernel for torch convolution.""" - radius = int(np.ceil(num_sigmas * sigma)) - support = torch.arange(-radius, radius + 1, dtype=torch.float32, device=device) - kernel = torch.exp(-0.5 * (support / sigma) ** 2) - kernel = kernel / kernel.sum() - return kernel - - def _gaussian_filter1d_torch( - self, - Fk: torch.Tensor, - sigma: float, - mode: str = "nearest", - ) -> torch.Tensor: - """ - Apply 1D Gaussian filter, replaces scipy.ndimage.gaussian_filter1d. - """ - kernel = self._gaussian_kernel_1d(sigma, device=self.device) - padding = len(kernel) // 2 - x = Fk.unsqueeze(0).unsqueeze(0) # reshape to (batch, channels, length) - kernel_w = kernel.view(1, 1, -1) - if mode == "nearest": - x = F.pad(x, (padding, padding), mode="replicate") - result = F.conv1d(x, kernel_w) - else: - result = F.conv1d(x, kernel_w, padding=padding) - return result.squeeze(0).squeeze(0) # reshape to (length) - - @staticmethod - def _scattering_model_torch( - k2: torch.Tensor, - c: torch.Tensor, - i0: torch.Tensor, - s0: torch.Tensor, - i1: torch.Tensor, - s1: torch.Tensor, - ) -> torch.Tensor: - """Torch version of the scattering model.""" - # Add small epsilon to denominators to prevent division by zero during backprop - # while still allowing s0/s1 to vary freely - eps = 1e-10 - exp1 = torch.clamp(k2 / (-2.0 * (s0**2 + eps)), min=-100, max=0) - exp2 = torch.clamp((k2**2) / (-2.0 * (s1**4 + eps)), min=-100, max=0) - # scattering model is monotonic, as is physically expected for backgrounds scattering - return c + i0 * torch.exp(exp1) + i1 * torch.exp(exp2) - - def _compute_fit_weights(self, k: torch.Tensor, kmin: float, kmax: float) -> torch.Tensor: - """ - Compute weighting tensor for background fitting. - Weights downweight low-k region (using sin² taper) and emphasize high-k values. - """ - dk = k[1] - k[0] - k_width = kmax - kmin - - # sin² taper for low-k suppression - mask_low = torch.sin(torch.clamp((k - kmin) / k_width, 0.0, 1.0) * (torch.pi / 2.0)) ** 2 - # high weight where mask_low is small - # later used to divide, so large weights mean small contribution - weights = torch.where( - mask_low > 1e-4, - 1.0 / mask_low, - torch.tensor(1e6, device=self.device, dtype=k.dtype), - ) - # emphasize high-k values - weights = weights * (k[-1] - 0.9 * k + dk) - return weights - - def _closure(self, optimizer, theta, k2, Ik_norm, weights): - """match scipy curve_fit behavior""" - optimizer.zero_grad() - # Map from unconstrained to constrained (positive) space via softplus - c = F.softplus(theta[0]) - i0 = F.softplus(theta[1]) - s0 = F.softplus(theta[2]) - i1 = F.softplus(theta[3]) - s1 = F.softplus(theta[4]) - - pred = self._scattering_model_torch(k2, c, i0, s0, i1, s1) - residuals = (pred - Ik_norm) ** 2 - loss = (residuals / (weights**2)).sum() - loss.backward() - return loss - - def _frequency_filtering( - self, - Fk: torch.Tensor, - k_lowpass: float | None, - k_highpass: float | None, - dk: torch.Tensor, - ) -> torch.Tensor: - """Band pass filtering using torch""" - if ( - k_lowpass is not None - and k_lowpass > 0.0 - and k_highpass is not None - and k_highpass > 0.0 - ): - if k_highpass > k_lowpass: - raise ValueError( - "k_highpass is greater than k_lowpass." - "Gaussian band-pass filtering requires k_highpass < k_lowpass." - ) - Fk_low = self._gaussian_filter1d_torch(Fk, sigma=k_lowpass / dk.item(), mode="nearest") - Fk_high = self._gaussian_filter1d_torch( - Fk, sigma=k_highpass / dk.item(), mode="nearest" - ) - Fk = Fk_high - Fk_low - elif k_lowpass is not None and k_lowpass > 0.0: - Fk = self._gaussian_filter1d_torch(Fk, sigma=k_lowpass / dk.item(), mode="nearest") - elif k_highpass is not None and k_highpass > 0.0: - Fk_high = self._gaussian_filter1d_torch( - Fk, sigma=k_highpass / dk.item(), mode="nearest" - ) - Fk = Fk - Fk_high - return Fk - - def _lorch_window(self, k: torch.Tensor, kmin: float, kmax: float) -> torch.Tensor: - """ - Construct a combined low-q taper and high-q Lorch window. - - The returned window is: - - zero outside [kmin, kmax] - - smoothly rises from 0->1 near kmin using a sin^2 ramp over 10% of the band - - applies a Lorch-style sinc factor over the full in-band region: - sin(pi * k/kmax) / (pi * k/kmax) - """ - # low q taper - edge_frac_low = 0.1 # 10% of range at low-q - edge_width_low = edge_frac_low * (kmax - kmin) - low = (k >= kmin) & (k < kmin + edge_width_low) - t = (k - kmin) / edge_width_low - wk = torch.ones_like(k) - wk = torch.where(low, torch.sin(0.5 * torch.pi * t) ** 2, wk) - wk = torch.where(k < kmin, torch.zeros_like(wk), wk) - wk = torch.where(k > kmax, torch.zeros_like(wk), wk) - - # High q taper with Lorch window: w(k) = sin(pi*k/kmax)/(pi*k/kmax) - x = k / kmax - inband = (k >= kmin) & (k <= kmax) - # sinc function: sin(pi*x)/(pi*x) with limit 1 at x=0 - sinc_val = torch.where( - x == 0, - torch.ones_like(x), - torch.sin(torch.pi * x) / (torch.pi * x), - ) - lorch = torch.where(inband, sinc_val, torch.zeros_like(k)) - wk = wk * lorch - return wk - - def _compute_alpha_beta( - self, - Q2d: torch.Tensor, - r2d: torch.Tensor, - G_beta: torch.Tensor, - r_1d: torch.Tensor, - ) -> tuple[torch.Tensor, torch.Tensor]: - """ - Compute Yoshimoto-Omote alpha(Q) and beta(Q) integrals used for density estimation. - """ - Qsafe = torch.where( - Q2d == 0.0, - torch.tensor(1e-12, device=self.device, dtype=torch.float32), - Q2d, - ) - alpha_int = -4 * torch.pi * r2d * torch.sin(Qsafe * r2d) / Qsafe - beta_int = G_beta.unsqueeze(0) * torch.sin(Qsafe * r2d) / Qsafe - alpha = torch.trapezoid(alpha_int, x=r_1d, dim=1) - beta = torch.trapezoid(beta_int, x=r_1d, dim=1) - return alpha, beta + return to_numpy(self._pdf) # ------------------------------------------------------------------ - # Analysis method stubs + # Analysis # ------------------------------------------------------------------ # TODO: add beamstop mask support (mask diffraction-space pixels before @@ -494,7 +296,7 @@ def calculate_radial_mean( """ Calculate the radial mean intensity from the Polar4dSTEM dataset. - The polar array is assumed to have shape (scan_y, scan_x, phi, k). + The polar array is assumed to have shape (scan_row, scan_col, phi, k). This method computes, for each scan position, the mean over the azimuthal axis (phi), then averages across scan positions to produce a single 1D radial curve. This result is stored in ``self.Ik``. @@ -508,7 +310,7 @@ def calculate_radial_mean( mask_realspace : NDArray or None, optional Boolean mask in real space used to select probe positions. If ``None``, all probe positions are used. - Must have shape (scan_y, scan_x) where True means "include". + Must have shape (scan_row, scan_col) where True means "include". returnval : bool, optional If True, return the computed 1D radial mean tensor. @@ -518,19 +320,19 @@ def calculate_radial_mean( If `returnval=True`, returns the 1D radial mean intensity (Nk,). Otherwise returns None. """ - polar_np = self.polar.array # shape: (scan_y, scan_x, phi, k) - scan_y, scan_x, n_phi, n_k = polar_np.shape + polar_np = self.polar.array # shape: (scan_row, scan_col, phi, k) + scan_row, scan_col, n_phi, n_k = polar_np.shape intensity_sum = torch.zeros(n_k, device=self.device, dtype=torch.float64) n_valid = 0 - chunk_y = 16 # number of scan_y to process at a time - for y0 in range(0, scan_y, chunk_y): - y1 = min(y0 + chunk_y, scan_y) - raw = polar_np[y0:y1] + chunk_row = 16 # number of scan rows to process at a time + for row0 in range(0, scan_row, chunk_row): + row1 = min(row0 + chunk_row, scan_row) + raw = polar_np[row0:row1] chunk = torch.from_numpy(np.ascontiguousarray(raw)).to(self.device) - # mean over phi first -> (chunk, scan_x, k) + # mean over phi first -> (chunk, scan_col, k) radial_mean = chunk.mean(dim=2) if mask_realspace is not None: - mask_chunk = torch.from_numpy(mask_realspace[y0:y1]).to(self.device) + mask_chunk = torch.from_numpy(mask_realspace[row0:row1]).to(self.device) n_chunk = int(mask_chunk.sum()) if n_chunk == 0: continue @@ -540,7 +342,7 @@ def calculate_radial_mean( else: # sum all intensities in chunk and count for normalization later intensity_sum += radial_mean.sum(dim=(0, 1)) - n_valid += (y1 - y0) * scan_x + n_valid += (row1 - row0) * scan_col if n_valid == 0: raise ValueError( "No valid scan positions selected. The real-space mask is " @@ -556,8 +358,8 @@ def calculate_radial_mean( def fit_bg( self, Ik: torch.Tensor, - kmin: float, - kmax: float, + kmin: float | None = None, + kmax: float | None = None, ) -> tuple[torch.Tensor, torch.Tensor]: """ Fit a smooth background B(k) to a radial intensity curve I(k) using @@ -576,7 +378,8 @@ def fit_bg( :meth:`calculate_radial_mean`. kmin, kmax k-range (in the same units as the internally constructed `k` grid) - used to build the low-k weighting mask. + used to build the low-k weighting mask. If None, defaults to the + min/max of the k axis. Returns ------- @@ -586,7 +389,11 @@ def fit_bg( Background minus the constant offset, f(k) = B(k) - c, or functionally similar to ^2(k) """ - k = self._to_torch(np.asarray(self.qq)) + k = torch.from_numpy(np.asarray(self.qq).astype(np.float32)).to(device=self.device) + if kmin is None: + kmin = float(k.min()) + if kmax is None: + kmax = float(k.max()) k2 = k**2 # normalize intensity @@ -625,11 +432,26 @@ def fit_bg( # this monotonic model means we don't need parameterized scattering factors weights = self._compute_fit_weights(k, kmin, kmax) + def closure() -> torch.Tensor: + """LBFGS loss callback: weighted squared residual in softplus-constrained space.""" + optimizer.zero_grad() + # Map from unconstrained to constrained (positive) space via softplus + c = F.softplus(theta[0]) + i0 = F.softplus(theta[1]) + s0 = F.softplus(theta[2]) + i1 = F.softplus(theta[3]) + s1 = F.softplus(theta[4]) + pred = self._scattering_model_torch(k2, c, i0, s0, i1, s1) + residuals = (pred - Ik_norm) ** 2 + loss = (residuals / (weights**2)).sum() + loss.backward() + return loss + prev_loss = torch.tensor(float("inf")) max_outer_iter = 100 tol = 1e-8 for step in range(max_outer_iter): - loss = optimizer.step(lambda: self._closure(optimizer, theta, k2, Ik_norm, weights)) + loss = optimizer.step(closure) if torch.abs(prev_loss - loss) < tol: break prev_loss = loss @@ -737,7 +559,7 @@ def calculate_Gr( self.rho0 = None # this is missing a 2pi term that we add back during the pdf calc later k_np = np.asarray(self.qq) - k = self._to_torch(k_np) + k = torch.from_numpy(k_np.astype(np.float32)).to(device=self.device) dk = k[1] - k[0] # small epsilon to avoid division by very small k values k_safe = torch.clamp(k, min=1e-10) @@ -747,7 +569,19 @@ def calculate_Gr( self.kmin_window = k_min_window if k_min_window is not None else self.kmin_fit self.kmax_window = k_max_window if k_max_window is not None else self.kmax_fit - mask_bool = self._get_mask_bool(mask_realspace) + # Validate the real-space mask, if provided, before using it downstream + mask_bool = None + if mask_realspace is not None: + scan_row, scan_col = self.polar.array.shape[:2] + mask_realspace = np.asarray(mask_realspace) + if mask_realspace.dtype == bool and mask_realspace.shape == (scan_row, scan_col): + mask_bool = mask_realspace + else: + raise ValueError( + f"Got shape {mask_realspace.shape}. " + "mask_realspace must be boolean array of shape " + f"({scan_row}, {scan_col})." + ) # reuse existing radial mean if already computed if self.Ik is not None: Ik = self.Ik @@ -816,7 +650,7 @@ def calculate_Gr( if self.reduced_pdf_damped is not None else self._reduced_pdf ) - return [self._to_numpy(self._r), self._to_numpy(Gr)] + return [to_numpy(self._r), to_numpy(Gr)] return None def calculate_gr( @@ -895,7 +729,7 @@ def calculate_gr( self._pdf = pdf if returnval: - return [self._to_numpy(self._r), self._to_numpy(self._pdf)] + return [to_numpy(self._r), to_numpy(self._pdf)] return None def estimate_density( @@ -954,7 +788,7 @@ def estimate_density( "Run PairDistributionFunction.calculate_Gr() before estimate_density()." ) - k = self._to_torch(np.asarray(self.qq)) + k = torch.from_numpy(np.asarray(self.qq).astype(np.float32)).to(device=self.device) dk = k[1] - k[0] k_fit_mask = (k >= self.kmin_fit) & (k <= self.kmax_window) k_fit = k[k_fit_mask] @@ -1054,25 +888,6 @@ def estimate_density( "oscillation_damping", ] - def _apply_xrange( - self, - x: NDArray, - y: NDArray, - xmin: float | None, - xmax: float | None, - ) -> tuple[NDArray, NDArray]: - if xmin is None and xmax is None: - return x, y - xmin_eff = x.min() if xmin is None else xmin - xmax_eff = x.max() if xmax is None else xmax - if xmax_eff <= xmin_eff: - raise ValueError(f"xmax must be > xmin (got xmin={xmin_eff}, xmax={xmax_eff}).") - m = (x >= xmin_eff) & (x <= xmax_eff) - # avoid empty plots - if not np.any(m): - raise ValueError("Requested plot range contains no data.") - return x[m], y[m] - def plot_pdf_results( self, which: Iterable[PlotName] = ("reduced_pdf",), @@ -1133,7 +948,7 @@ def plot_radial_mean( ) x = np.asarray(self.qq) - y = self._to_numpy(self.Ik) + y = to_numpy(self.Ik) x, y = self._apply_xrange(x, y, qmin, qmax) fig, ax = plt.subplots(figsize=figsize) @@ -1169,10 +984,10 @@ def plot_background_fits( ) x = np.asarray(self.qq) - y1 = self._to_numpy(self.Ik) + y1 = to_numpy(self.Ik) x, y1 = self._apply_xrange(x, y1, qmin, qmax) x = np.asarray(self.qq) - y2 = self._to_numpy(self.bg) + y2 = to_numpy(self.bg) x, y2 = self._apply_xrange(x, y2, qmin, qmax) fig, ax = plt.subplots(figsize=figsize) @@ -1213,7 +1028,7 @@ def plot_reduced_sf( Fk = self.Fk_masked x = np.asarray(self.qq) - y = self._to_numpy(Fk) + y = to_numpy(Fk) x, y = self._apply_xrange(x, y, qmin, qmax) fig, ax = plt.subplots(figsize=figsize) @@ -1247,8 +1062,8 @@ def plot_reduced_pdf( ) Gr = self.reduced_pdf_damped if self.reduced_pdf_damped is not None else self._reduced_pdf - x = self._to_numpy(self._r) - y = self._to_numpy(Gr) + x = to_numpy(self._r) + y = to_numpy(Gr) x, y = self._apply_xrange(x, y, rmin, rmax) # Find radial value of primary peak and trough for y-limits @@ -1296,8 +1111,8 @@ def plot_pdf( "Run PairDistributionFunction.calculate_gr() before plotting." ) - x = self._to_numpy(self._r) - y = self._to_numpy(self._pdf) + x = to_numpy(self._r) + y = to_numpy(self._pdf) x, y = self._apply_xrange(x, y, rmin, rmax) # Find radial value of primary peak @@ -1345,11 +1160,11 @@ def plot_oscillation_damping( k = np.asarray(self.qq) # Convert torch tensors to numpy for plotting - Fk_masked = self._to_numpy(self.Fk_masked) - Fk_damped = self._to_numpy(self.Fk_damped) - r = self._to_numpy(self._r) - reduced_pdf = self._to_numpy(self._reduced_pdf) - reduced_pdf_damped = self._to_numpy(self.reduced_pdf_damped) + Fk_masked = to_numpy(self.Fk_masked) + Fk_damped = to_numpy(self.Fk_damped) + r = to_numpy(self._r) + reduced_pdf = to_numpy(self._reduced_pdf) + reduced_pdf_damped = to_numpy(self.reduced_pdf_damped) fig, axes = plt.subplots(2, 2, figsize=figsize) @@ -1385,3 +1200,153 @@ def plot_oscillation_damping( return fig else: plt.show() + + # ------------------------------------------------------------------ + # Helper functions + # ------------------------------------------------------------------ + + @staticmethod + def _scattering_model_torch( + k2: torch.Tensor, + c: torch.Tensor, + i0: torch.Tensor, + s0: torch.Tensor, + i1: torch.Tensor, + s1: torch.Tensor, + ) -> torch.Tensor: + """Torch version of the scattering model.""" + # Add small epsilon to denominators to prevent division by zero during backprop + # while still allowing s0/s1 to vary freely + eps = 1e-10 + exp1 = torch.clamp(k2 / (-2.0 * (s0**2 + eps)), min=-100, max=0) + exp2 = torch.clamp((k2**2) / (-2.0 * (s1**4 + eps)), min=-100, max=0) + # scattering model is monotonic, as is physically expected for backgrounds scattering + return c + i0 * torch.exp(exp1) + i1 * torch.exp(exp2) + + def _compute_fit_weights(self, k: torch.Tensor, kmin: float, kmax: float) -> torch.Tensor: + """ + Compute weighting tensor for background fitting. + Weights downweight low-k region (using sin² taper) and emphasize high-k values. + """ + dk = k[1] - k[0] + # DEBUG + k_width = kmax - kmin - 0.4 + + # sin² taper for low-k suppression + mask_low = torch.sin(torch.clamp((k - kmin) / k_width, 0.0, 1.0) * (torch.pi / 2.0)) ** 2 + # high weight where mask_low is small + # later used to divide, so large weights mean small contribution + weights = torch.where( + mask_low > 1e-4, + 1.0 / mask_low, + torch.tensor(1e6, device=self.device, dtype=k.dtype), + ) + # emphasize high-k values + weights = weights * (k[-1] - 0.9 * k + dk) + return weights + + def _frequency_filtering( + self, + Fk: torch.Tensor, + k_lowpass: float | None, + k_highpass: float | None, + dk: torch.Tensor, + ) -> torch.Tensor: + """Band pass filtering using torch""" + if ( + k_lowpass is not None + and k_lowpass > 0.0 + and k_highpass is not None + and k_highpass > 0.0 + ): + if k_highpass > k_lowpass: + raise ValueError( + "k_highpass is greater than k_lowpass." + "Gaussian band-pass filtering requires k_highpass < k_lowpass." + ) + low_kernel = gaussian_kernel_1d(k_lowpass / dk.item()).to(self.device) + high_kernel = gaussian_kernel_1d(k_highpass / dk.item()).to(self.device) + Fk_low = gaussian_filter_1d(Fk, low_kernel) + Fk_high = gaussian_filter_1d(Fk, high_kernel) + Fk = Fk_high - Fk_low + elif k_lowpass is not None and k_lowpass > 0.0: + low_kernel = gaussian_kernel_1d(k_lowpass / dk.item()).to(self.device) + Fk = gaussian_filter_1d(Fk, low_kernel) + elif k_highpass is not None and k_highpass > 0.0: + high_kernel = gaussian_kernel_1d(k_highpass / dk.item()).to(self.device) + Fk_high = gaussian_filter_1d(Fk, high_kernel) + Fk = Fk - Fk_high + return Fk + + def _lorch_window(self, k: torch.Tensor, kmin: float, kmax: float) -> torch.Tensor: + """ + Construct a combined low-q taper and high-q Lorch window. + + The returned window is: + - zero outside [kmin, kmax] + - smoothly rises from 0->1 near kmin using a sin^2 ramp over 10% of the band + - applies a Lorch-style sinc factor over the full in-band region: + sin(pi * k/kmax) / (pi * k/kmax) + """ + # low q taper + edge_frac_low = 0.1 # 10% of range at low-q + edge_width_low = edge_frac_low * (kmax - kmin) + low = (k >= kmin) & (k < kmin + edge_width_low) + t = (k - kmin) / edge_width_low + wk = torch.ones_like(k) + wk = torch.where(low, torch.sin(0.5 * torch.pi * t) ** 2, wk) + wk = torch.where(k < kmin, torch.zeros_like(wk), wk) + wk = torch.where(k > kmax, torch.zeros_like(wk), wk) + + # High q taper with Lorch window: w(k) = sin(pi*k/kmax)/(pi*k/kmax) + x = k / kmax + inband = (k >= kmin) & (k <= kmax) + # sinc function: sin(pi*x)/(pi*x) with limit 1 at x=0 + sinc_val = torch.where( + x == 0, + torch.ones_like(x), + torch.sin(torch.pi * x) / (torch.pi * x), + ) + lorch = torch.where(inband, sinc_val, torch.zeros_like(k)) + wk = wk * lorch + return wk + + def _compute_alpha_beta( + self, + Q2d: torch.Tensor, + r2d: torch.Tensor, + G_beta: torch.Tensor, + r_1d: torch.Tensor, + ) -> tuple[torch.Tensor, torch.Tensor]: + """ + Compute Yoshimoto-Omote alpha(Q) and beta(Q) integrals used for density estimation. + """ + Qsafe = torch.where( + Q2d == 0.0, + torch.tensor(1e-12, device=self.device, dtype=torch.float32), + Q2d, + ) + alpha_int = -4 * torch.pi * r2d * torch.sin(Qsafe * r2d) / Qsafe + beta_int = G_beta.unsqueeze(0) * torch.sin(Qsafe * r2d) / Qsafe + alpha = torch.trapezoid(alpha_int, x=r_1d, dim=1) + beta = torch.trapezoid(beta_int, x=r_1d, dim=1) + return alpha, beta + + def _apply_xrange( + self, + x: NDArray, + y: NDArray, + xmin: float | None, + xmax: float | None, + ) -> tuple[NDArray, NDArray]: + if xmin is None and xmax is None: + return x, y + xmin_eff = x.min() if xmin is None else xmin + xmax_eff = x.max() if xmax is None else xmax + if xmax_eff <= xmin_eff: + raise ValueError(f"xmax must be > xmin (got xmin={xmin_eff}, xmax={xmax_eff}).") + m = (x >= xmin_eff) & (x <= xmax_eff) + # avoid empty plots + if not np.any(m): + raise ValueError("Requested plot range contains no data.") + return x[m], y[m] diff --git a/src/quantem/diffraction/polar_transform.py b/src/quantem/diffraction/polar_transform.py new file mode 100644 index 00000000..eaf0e0e2 --- /dev/null +++ b/src/quantem/diffraction/polar_transform.py @@ -0,0 +1,621 @@ +import numpy as np +import torch +import torch.nn.functional as F +from numpy.typing import NDArray +from tqdm import tqdm + +from quantem.core.datastructures.dataset4dstem import Dataset4dstem +from quantem.core.datastructures.polar4dstem import Polar4dstem +from quantem.core.utils.utils import to_numpy + +# Standard DPs use (row, col) convention. Polar coordinates use (phi, r_pix), +# grid_sample's grid tensor requires them to be ordered (col, row) +# but is noted where the call occures + + +def _normalize_coords_for_grid_sample( + coords_row: torch.Tensor, + coords_col: torch.Tensor, + n_row: int, + n_col: int, +) -> torch.Tensor: + """Convert pixel (row, col) coordinates to normalized [-1, 1] coordinates + for grid_sample.""" + col_norm = 2.0 * coords_col / (n_col - 1) - 1.0 + row_norm = 2.0 * coords_row / (n_row - 1) - 1.0 + # grid_sample requires (col, row) ordering in the last dim + return torch.stack([col_norm, row_norm], dim=-1) + + +def _polar_to_cartesian_offsets( + phi: torch.Tensor, + r_pix: torch.Tensor, + ellipse_params: tuple[float, float, float] | None, + device: str = "cpu", +) -> tuple[torch.Tensor, torch.Tensor]: + """Convert polar (phi, r_pix) grids to Cartesian (row, col) pixel offsets + from the origin, optionally correcting for elliptical distortion. + + Returns ``(offset_row, offset_col)`` where + ``col_offset = r_pix * cos(phi)`` and ``row_offset = r_pix * sin(phi)``. + """ + if ellipse_params is None: + offset_col = r_pix * torch.cos(phi) + offset_row = r_pix * torch.sin(phi) + else: + if len(ellipse_params) != 3: + raise ValueError("ellipse_params must be (a, b, theta_deg).") + a, b, theta_deg = ellipse_params + theta = torch.deg2rad(torch.tensor(theta_deg, dtype=torch.float32, device=device)) + # Rotate into the ellipse frame, scale by a/b to undo the distortion, + # then rotate back so sampling follows the true circular rings + alpha = phi - theta + u = (a / b) * r_pix * torch.cos(alpha) + v_prime = r_pix * torch.sin(alpha) + cos_t = torch.cos(theta) + sin_t = torch.sin(theta) + offset_col = u * cos_t - v_prime * sin_t + offset_row = u * sin_t + v_prime * cos_t + return offset_row, offset_col + + +def _build_candidate_grids( + base_col_norm: torch.Tensor, + base_row_norm: torch.Tensor, + center_row: int, + center_col: int, + margin: int, + n_row: int, + n_col: int, + col_norm_scale: float, + row_norm_scale: float, + device: str = "cpu", +) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor]: + """Build a batch of normalized sampling grids, one per candidate origin + pixel in a search window around (center_row, center_col). Candidates are + produced in a single batched tensor so that they can be evaluated + simultaneously by ``_angular_std_scores``. + + Parameters + ---------- + base_col_norm, base_row_norm : torch.Tensor of shape (n_phi, n_r) + Polar sampling offsets, already expressed in ``grid_sample``'s + normalized [-1, 1] coordinates, relative to origin (0, 0) + center_row, center_col : int + Center of the candidate search window + margin : int + Half-width of the search window in pixels + n_row, n_col : int + Diffraction-pattern image dimensions + col_norm_scale, row_norm_scale : float + Conversion factor from an offset in pixel units to the equivalent + offset in ``grid_sample``'s normalized coordinates + + Returns + ------- + row_flat, col_flat : torch.Tensor of shape (N,) + Candidate origin positions + grids : torch.Tensor of shape (N, n_phi, n_r, 2) + Stacked sampling grids ready for ``F.grid_sample`` (ordered ``(col, row)`` ) + """ + # Enumerate all pixel positions in the search window, clamped to image bounds + rows = torch.arange( + max(0, center_row - margin), + min(n_row, center_row + margin + 1), + dtype=torch.long, + device=device, + ) + cols = torch.arange( + max(0, center_col - margin), + min(n_col, center_col + margin + 1), + dtype=torch.long, + device=device, + ) + row_grid, col_grid = torch.meshgrid(rows, cols, indexing="ij") + row_flat, col_flat = row_grid.reshape(-1), col_grid.reshape(-1) + # Shift the pre-computed polar offsets to each candidate origin, + # converting to grid_sample's [-1, 1] normalized coordinates + grid_col = ( + base_col_norm.unsqueeze(0) + (col_flat.float() * col_norm_scale - 1.0)[:, None, None] + ) + grid_row = ( + base_row_norm.unsqueeze(0) + (row_flat.float() * row_norm_scale - 1.0)[:, None, None] + ) + # grid_sample requires (col, row) ordering in the last dim + grids = torch.stack([grid_col, grid_row], dim=-1) # (N, n_phi, n_r, 2) + return row_flat, col_flat, grids + + +def _angular_std_scores( + dp_batch: torch.Tensor, + grids: torch.Tensor, + min_r_idx: int, + max_r_idx: int, +) -> torch.Tensor: + """Score candidate origins by angular std over a mid-radius band. + Lower scores indicate better centering.""" + n = grids.shape[0] + # Sample the diffraction pattern at each candidate's polar grid positions + polars = F.grid_sample( + dp_batch.expand(n, -1, -1, -1), + grids, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + # A correctly centered pattern has uniform intensity along each ring, + # so the angular std is minimized at the true center + region = polars.squeeze(1)[:, :, min_r_idx:max_r_idx] + return region.std(dim=1).sum(dim=1) + + +def _build_polar_sampling_offsets( + ellipse_params: tuple[float, float, float] | None, + num_annular_bins: int, + radial_min: float, + radial_max_eff: float, + radial_step: float, + two_fold_rotation_symmetry: bool, + device: str = "cpu", +) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]: + """Build origin-independent Cartesian (row, col) offsets for a polar + sampling grid. + + Returns ``(offset_row, offset_col, phi_bins, radial_bins)`` where + ``offset_row`` and ``offset_col`` have shape ``(n_phi, n_r)`` and + represent pixel displacements from an arbitrary origin. + """ + if radial_step <= 0: + raise ValueError(f"Got radial_step = {radial_step}. radial_step must be > 0.") + if num_annular_bins < 1: + raise ValueError("num_annular_bins must be >= 1.") + + radial_bins = torch.arange( + radial_min, radial_max_eff, radial_step, dtype=torch.float32, device=device + ) + if radial_bins.numel() == 0: + radial_bins = torch.tensor([radial_min], dtype=torch.float32, device=device) + phi_range = torch.pi if two_fold_rotation_symmetry else 2.0 * torch.pi + # Drop the last endpoint because 0 and 2pi (or pi) are the same angle + phi_bins = torch.linspace( + 0.0, phi_range, num_annular_bins + 1, dtype=torch.float32, device=device + )[:-1] + phi_grid, r_pix_grid = torch.meshgrid(phi_bins, radial_bins, indexing="ij") + # Compute offsets relative to origin (0,0) so they can be reused + # for any candidate origin by simple translation + offset_row, offset_col = _polar_to_cartesian_offsets( + phi_grid, r_pix_grid, ellipse_params, device + ) + return offset_row, offset_col, phi_bins, radial_bins + + +def _compute_radial_max( + n_row: int, + n_col: int, + origin_row: float, + origin_col: float, + radial_max: float | None, + radial_min: float, + radial_step: float, +) -> float: + """Compute the effective maximum radius, clamped to image bounds.""" + # Use the shortest distance from the origin to any image edge so the + # polar grid never samples outside the image bounds + if radial_max is None: + radial_max_eff = float( + min( + origin_row, + (n_row - 1) - origin_row, + origin_col, + (n_col - 1) - origin_col, + ) + ) + else: + radial_max_eff = float(radial_max) + # Guarantee at least one radial bin + if radial_max_eff <= radial_min: + radial_max_eff = radial_min + radial_step + return radial_max_eff + + +def _precompute_polar_coords( + n_row: int, + n_col: int, + origin_row: float, + origin_col: float, + ellipse_params: tuple[float, float, float] | None, + num_annular_bins: int, + radial_min: float, + radial_max: float | None, + radial_step: float, + two_fold_rotation_symmetry: bool, + device: str = "cpu", +) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, float]: + """Build a normalized sampling grid for a single known origin.""" + origin_row = float(origin_row) + origin_col = float(origin_col) + # Clamp radial range so the polar grid stays within image bounds + radial_max_eff = _compute_radial_max( + n_row, + n_col, + origin_row, + origin_col, + radial_max, + radial_min, + radial_step, + ) + # Get origin-independent polar offsets + offset_row, offset_col, phi_bins, radial_bins = _build_polar_sampling_offsets( + ellipse_params, + num_annular_bins, + radial_min, + radial_max_eff, + radial_step, + two_fold_rotation_symmetry, + device, + ) + # Translate offsets to absolute pixel pos at this origin + coords_row = offset_row + origin_row + coords_col = offset_col + origin_col + # Convert to [-1, 1] normalized coordinates expected by grid_sample + grid = _normalize_coords_for_grid_sample(coords_row, coords_col, n_row, n_col) + grid = grid.unsqueeze(0) # (1, n_phi, n_r, 2) + return grid, phi_bins, radial_bins, radial_max_eff + + +def auto_origin_id( + data: Dataset4dstem, + *, + ellipse_params: tuple[float, float, float] | None = None, + num_annular_bins: int = 180, + radial_min: float = 0.0, + radial_max: float | None = None, + radial_step: float = 1.0, + two_fold_rotation_symmetry: bool = False, + device: str = "cpu", +) -> NDArray: + """ + Automatic diffraction center finding by minimizing angular intensity + variation in the polar transform. A correctly centered diffraction + pattern has uniform intensity along each ring, so the center that + minimizes the angular standard deviation is the true beam center. + + Uses a coarse-to-fine search on the mean diffraction pattern to find + a global center, then refines per scan position to account for descan + across the scan. + + Parameters + ---------- + data : Dataset4dstem + A 4D-STEM dataset (or 2D wrapped as 4D) + ellipse_params : tuple or None + Ellipse parameters (a, b, theta_deg) for distortion correction + num_annular_bins : int + Number of angular bins for the final polar transform (not used + during center-finding, which uses 36 bins for speed) + radial_min : float + Minimum radius in pixels + radial_max : float or None + Maximum radius in pixels + radial_step : float + Radial step size in pixels + two_fold_rotation_symmetry : bool + If True, use only 0 to pi range for angles + device : str + Torch device for computation + + Returns + ------- + origin_array : np.ndarray + Array of shape (scan_row, scan_col, 2) containing (row, col) origin + estimates in pixels. + """ + if len(data.array.shape) == 2: + n_row, n_col = data.array.shape + scan_row, scan_col = 1, 1 + elif len(data.array.shape) == 4: + scan_row, scan_col, n_row, n_col = data.array.shape + else: + raise ValueError( + f" Got array with shape {data.array.shape}." + "To use auto_origin_id, pass a 2D or 4DSTEM dataset." + ) + + origin_array = np.zeros((scan_row, scan_col, 2), dtype=float) + total_positions = scan_row * scan_col + + # first get COM of mean DP because it gives a robust rough center + array_4d = data.array if data.array.ndim == 4 else data.array[None, None, :, :] + mean_dp_np = array_4d.mean(axis=(0, 1)).astype(np.float32) + total_intensity = mean_dp_np.sum() + row_grid, col_grid = np.mgrid[0:n_row, 0:n_col] + com_row = int(round(float((row_grid * mean_dp_np).sum() / total_intensity))) + com_col = int(round(float((col_grid * mean_dp_np).sum() / total_intensity))) + + # building a fixed polar grid that is safe for all candidates + # safe_rmax ensures no candidate's grid extends outside the image + global_margin = 20 + safe_rmax = float( + min( + com_row - global_margin, + (n_row - 1) - (com_row + global_margin), + com_col - global_margin, + (n_col - 1) - (com_col + global_margin), + ) + ) + if radial_max is not None: + safe_rmax = min(safe_rmax, float(radial_max)) + if safe_rmax <= radial_min: + safe_rmax = radial_min + radial_step + # use very coarse binning because asymmetry is still captured at + # low angular resolution and is significantly faster + search_n_phi = 36 + offset_row, offset_col, _, radial_bins = _build_polar_sampling_offsets( + ellipse_params, + search_n_phi, + radial_min, + safe_rmax, + radial_step, + two_fold_rotation_symmetry, + device, + ) + n_r = radial_bins.numel() + min_r_idx = int(np.floor(0.1 * n_r)) + max_r_idx = int(np.ceil(0.9 * n_r)) + # Normalize offsets to [-1, 1] because grid_sample expects normalized coordinates + col_norm_scale = 2.0 / (n_col - 1) + row_norm_scale = 2.0 / (n_row - 1) + base_col_norm = offset_col * col_norm_scale + base_row_norm = offset_row * row_norm_scale + + # now find actual center + # Coarse search over ±global_margin around COM + coarse_step = 4 + coarse_rows = torch.arange( + max(0, com_row - global_margin), + min(n_row, com_row + global_margin + 1), + coarse_step, + dtype=torch.long, + device=device, + ) + coarse_cols = torch.arange( + max(0, com_col - global_margin), + min(n_col, com_col + global_margin + 1), + coarse_step, + dtype=torch.long, + device=device, + ) + # Create all (row, col) candidate pairs and flatten for batched evaluation + coarse_row_grid, coarse_col_grid = torch.meshgrid(coarse_rows, coarse_cols, indexing="ij") + coarse_row_flat, coarse_col_flat = coarse_row_grid.reshape(-1), coarse_col_grid.reshape(-1) + # Shift polar offsets to each candidate origin in normalized coordinates + coarse_g_col = ( + base_col_norm.unsqueeze(0) + + (coarse_col_flat.float() * col_norm_scale - 1.0)[:, None, None] + ) + coarse_g_row = ( + base_row_norm.unsqueeze(0) + + (coarse_row_flat.float() * row_norm_scale - 1.0)[:, None, None] + ) + # grid_sample requires (col, row) ordering in the last dim + coarse_grids = torch.stack([coarse_g_col, coarse_g_row], dim=-1) + # Score all coarse candidates on the mean DP and pick the best one + mean_dp_batch = torch.from_numpy(mean_dp_np).to(device)[None, None] + coarse_scores = _angular_std_scores(mean_dp_batch, coarse_grids, min_r_idx, max_r_idx) + best_coarse_idx = coarse_scores.argmin().item() + coarse_best_row = int(coarse_row_flat[best_coarse_idx].item()) + coarse_best_col = int(coarse_col_flat[best_coarse_idx].item()) + + # Fine search (step=1) around coarse best for global center of mean DP + fine_margin = 6 + fine_row_flat, fine_col_flat, fine_grids = _build_candidate_grids( + base_col_norm, + base_row_norm, + coarse_best_row, + coarse_best_col, + fine_margin, + n_row, + n_col, + col_norm_scale, + row_norm_scale, + device, + ) + fine_scores = _angular_std_scores(mean_dp_batch, fine_grids, min_r_idx, max_r_idx) + best_fine_idx = fine_scores.argmin().item() + global_row = int(fine_row_flat[best_fine_idx].item()) + global_col = int(fine_col_flat[best_fine_idx].item()) + # Get center for each scan pos by fine search around global center + # Assuming that the center doesn't shift more than 10 pixels across the scan + local_margin = 10 + local_rf, local_cf, local_grids = _build_candidate_grids( + base_col_norm, + base_row_norm, + global_row, + global_col, + local_margin, + n_row, + n_col, + col_norm_scale, + row_norm_scale, + device, + ) + pbar = tqdm(total=total_positions, desc="Finding origin for each scan position") + for row_pos in range(scan_row): + row_dps = torch.from_numpy(array_4d[row_pos].astype(np.float32)).to( + device + ) # (scan_col, n_row, n_col) + + for col_pos in range(scan_col): + dp_batch = row_dps[col_pos][None, None] + scores = _angular_std_scores(dp_batch, local_grids, min_r_idx, max_r_idx) + best_idx = scores.argmin().item() + origin_array[row_pos, col_pos, 0] = local_rf[best_idx].item() + origin_array[row_pos, col_pos, 1] = local_cf[best_idx].item() + pbar.update(1) + + pbar.close() + return origin_array + + +def polar_transform( + data: Dataset4dstem, + origin_array: NDArray | torch.Tensor | None = None, + ellipse_params: tuple[float, float, float] | None = None, + num_annular_bins: int = 180, + radial_min: float = 0.0, + radial_max: float | None = None, + radial_step: float = 1.0, + two_fold_rotation_symmetry: bool = False, + name: str | None = None, + signal_units: str | None = None, + scan_pos: tuple[int, int] | None = None, + device: str = "cpu", +) -> Polar4dstem | torch.Tensor: + if data.array.ndim != 4: + raise ValueError( + f"Found array with shape: {data.array.shape}. " + "polar_transform requires a 4D-STEM dataset (ndim=4)." + ) + scan_row, scan_col, n_row, n_col = data.array.shape + + # Standardize origin_array input + if isinstance(origin_array, torch.Tensor): + origin_array = to_numpy(origin_array) + origin_array = np.asarray(origin_array) if origin_array is not None else None + if origin_array is None: + center = np.array([(n_row - 1) / 2.0, (n_col - 1) / 2.0], dtype=float) + origins = np.broadcast_to(center, (scan_row, scan_col, 2)).copy() + elif origin_array.shape == (2,): + origins = np.empty((scan_row, scan_col, 2), dtype=float) + origins[...] = origin_array + elif origin_array.shape == (scan_row, scan_col, 2): + origins = origin_array + else: + raise ValueError( + f" Got {origin_array.shape}. " + "origin_array must have shape None, (2,) or (scan_row, scan_col, 2)." + ) + + # If scan_pos is provided, compute polar transform only for that position + if scan_pos is not None: + i_row, i_col = scan_pos + dp = torch.from_numpy(data.array[i_row, i_col].astype(np.float32)).to(device) + r0 = float(origins[i_row, i_col, 0]) + c0 = float(origins[i_row, i_col, 1]) + grid, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( + n_row=n_row, + n_col=n_col, + origin_row=r0, + origin_col=c0, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + device=device, + ) + dp_batch = dp[None, None] # (1, 1, n_row, n_col) + polar2d = F.grid_sample( + dp_batch, + grid, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + return polar2d.squeeze(0).squeeze(0) # (n_phi, n_r) + + # Use the global minimum safe radius across all origins so every scan + # position maps to the same-size polar grid (required for a uniform 4D output) + if radial_max is None: + r_row_pos = origins[:, :, 0] + r_row_neg = (n_row - 1) - origins[:, :, 0] + r_col_pos = origins[:, :, 1] + r_col_neg = (n_col - 1) - origins[:, :, 1] + radial_max_eff_array = np.minimum.reduce([r_row_pos, r_row_neg, r_col_pos, r_col_neg]) + radial_max = float(max(radial_max_eff_array.min(), radial_min + radial_step)) + + # Compute grid for first position to get output shape + grid, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( + n_row=n_row, + n_col=n_col, + origin_row=float(origins[0, 0, 0]), + origin_col=float(origins[0, 0, 1]), + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + device=device, + ) + n_phi = phi_bins.numel() + n_r = radial_bins.numel() + out = np.empty((scan_row, scan_col, n_phi, n_r), dtype=np.float32) + for i_row in range(scan_row): + for i_col in range(scan_col): + dp = torch.from_numpy(data.array[i_row, i_col].astype(np.float32)).to(device) + r0 = float(origins[i_row, i_col, 0]) + c0 = float(origins[i_row, i_col, 1]) + grid, _, _, _ = _precompute_polar_coords( + n_row=n_row, + n_col=n_col, + origin_row=r0, + origin_col=c0, + ellipse_params=ellipse_params, + num_annular_bins=num_annular_bins, + radial_min=radial_min, + radial_max=radial_max, + radial_step=radial_step, + two_fold_rotation_symmetry=two_fold_rotation_symmetry, + device=device, + ) + dp_batch = dp[None, None] + polar2d = F.grid_sample( + dp_batch, + grid, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + out[i_row, i_col] = to_numpy(polar2d.squeeze(0).squeeze(0)) + + # Get polar axes in physical units matching the input dataset's calibration + phi_range = np.pi if two_fold_rotation_symmetry else 2.0 * np.pi + phi_step_deg = (phi_range / float(n_phi)) * (180.0 / np.pi) + sampling = np.zeros(4, dtype=float) + origin = np.zeros(4, dtype=float) + sampling[0:2] = np.asarray(data.sampling)[0:2] + sampling[2] = phi_step_deg + sampling[3] = float(np.asarray(data.sampling)[-1]) * radial_step + origin[0:2] = np.asarray(data.origin)[0:2] + origin[2] = 0.0 + origin[3] = radial_min * float(np.asarray(data.sampling)[-1]) + units = [ + data.units[0], + data.units[1], + "deg", + data.units[-1], + ] + metadata = dict(data.metadata) + metadata.update( + { + "polar_radial_min": float(radial_min), + "polar_radial_max": float(radial_max_eff), + "polar_radial_step": float(radial_step), + "polar_num_annular_bins": int(n_phi), + "polar_two_fold_rotation_symmetry": bool(two_fold_rotation_symmetry), + "polar_ellipticity": tuple(ellipse_params) if ellipse_params is not None else None, + } + ) + return Polar4dstem( + array=out, + name=name if name is not None else f"{data.name}_polar", + origin=origin, + sampling=sampling, + units=units, + signal_units=signal_units if signal_units is not None else data.signal_units, + metadata=metadata, + origin_array=origins, + _token=Polar4dstem._token, + ) diff --git a/src/quantem/tomography/utils.py b/src/quantem/tomography/utils.py index 08093925..d754efed 100644 --- a/src/quantem/tomography/utils.py +++ b/src/quantem/tomography/utils.py @@ -69,12 +69,102 @@ def transform_slice(mag_slice): return rotated_mags.permute(1, 2, 3, 0) -def tv_loss_1d(x: torch.Tensor, reduction: str = "mean") -> torch.Tensor: +def differentiable_shift_2d(image, shift_x, shift_y, sampling_rate): """ - 1D Total Variation Loss. + Shifts a 2D image using grid_sample in a differentiable manner. - Encourages piecewise smoothness by penalizing differences between - adjacent elements. + Args: + image: Tensor of shape [H, W] + shift_x: Scalar tensor (dx) for shift in x-direction (in physical units) + shift_y: Scalar tensor (dy) for shift in y-direction (in physical units) + sampling_rate: Scalar value (physical units per pixel) to correctly normalize shifts + + Returns: + Shifted image of shape [H, W] + """ + H, W = image.shape + + # Convert physical shift to pixel shift + shift_x_pixel = shift_x + shift_y_pixel = shift_y + + # Normalize shift for grid_sample (assuming align_corners=True) + normalized_shift_x = shift_x_pixel * 2 / (W - 1) + normalized_shift_y = shift_y_pixel * 2 / (H - 1) + + # Create normalized grid + grid_y, grid_x = torch.meshgrid( + torch.linspace(-1, 1, H, device=image.device), + torch.linspace(-1, 1, W, device=image.device), + indexing="ij", + ) + + grid = torch.stack((grid_x, grid_y), dim=-1).unsqueeze(0) # [1, H, W, 2] + + # Apply shift (ensure it's differentiable) + grid[:, :, :, 0] -= normalized_shift_x + grid[:, :, :, 1] -= normalized_shift_y + + # Add batch and channel dimensions + image = image.unsqueeze(0).unsqueeze(0) # [1, 1, H, W] + + # Sample using grid_sample (fully differentiable) + shifted_image = F.grid_sample( + image, grid, mode="bicubic", padding_mode="zeros", align_corners=True + ) + + return shifted_image.squeeze(0).squeeze(0) # Back to [H, W] + + +# --- TV loss --- + + +def get_TV_loss(tensor, factor=1e-3): + tv_d = torch.pow(tensor[:, :, 1:, :, :] - tensor[:, :, :-1, :, :], 2).sum() + tv_h = torch.pow(tensor[:, :, :, 1:, :] - tensor[:, :, :, :-1, :], 2).sum() + tv_w = torch.pow(tensor[:, :, :, :, 1:] - tensor[:, :, :, :, :-1], 2).sum() + tv_loss = tv_d + tv_h + tv_w + + return tv_loss * factor / (torch.prod(torch.tensor(tensor.shape))) + + +# --- Gaussian filters --- + + +def gaussian_kernel_1d(sigma: float, num_sigmas: float = 3.0) -> torch.Tensor: + radius = np.ceil(num_sigmas * sigma) + support = torch.arange(-radius, radius + 1, dtype=torch.float) + kernel = torch.distributions.Normal(loc=0, scale=sigma).log_prob(support).exp_() + # Ensure kernel weights sum to 1, so that image brightness is not altered + return kernel.mul_(1 / kernel.sum()) + + +def gaussian_filter_2d( + img: torch.Tensor, sigma: float, kernel_1d: torch.Tensor +) -> torch.Tensor: # Add kernel_1d as an argument + # kernel_1d = gaussian_kernel_1d(sigma) # Create 1D Gaussian kernel - Moved outside function + padding = len(kernel_1d) // 2 # Ensure that image size does not change + img = img.unsqueeze(0).unsqueeze_(0) # Make copy, make 4D for ``conv2d()`` + # Convolve along columns and rows + img = torch.nn.functional.conv2d(img, weight=kernel_1d.view(1, 1, -1, 1), padding=(padding, 0)) + img = torch.nn.functional.conv2d(img, weight=kernel_1d.view(1, 1, 1, -1), padding=(0, padding)) + return img.squeeze_(0).squeeze_(0) # Make 2D again + + +def gaussian_filter_1d( + arr: torch.Tensor, kernel_1d: torch.Tensor +) -> torch.Tensor: # Replicate-padded torch alternative to ``scipy.ndimage.gaussian_filter1d`` + padding = len(kernel_1d) // 2 # Ensure that signal size does not change + arr = arr.unsqueeze(0).unsqueeze_(0) # Make copy, make 3D for ``conv1d()`` + # Replicate edge values so the output has no zero-padded ringing at boundaries + arr = torch.nn.functional.pad(arr, (padding, padding), mode="replicate") + arr = torch.nn.functional.conv1d(arr, weight=kernel_1d.view(1, 1, -1)) + return arr.squeeze_(0).squeeze_(0) # Make 1D again + + +def gaussian_filter_2d_stack(stack: torch.Tensor, kernel_1d: torch.Tensor) -> torch.Tensor: + """ + Apply 2D Gaussian blur to each slice stack[:, i, :] in a vectorized way. Args: x: Input tensor of shape (N, C, L) or (N, L) or (L,) diff --git a/tests/diffraction/test_polar.py b/tests/diffraction/test_polar.py index 4dc5a005..9125f5e6 100644 --- a/tests/diffraction/test_polar.py +++ b/tests/diffraction/test_polar.py @@ -3,8 +3,9 @@ from quantem.core.datastructures.dataset2d import Dataset2d from quantem.core.datastructures.dataset4dstem import Dataset4dstem -from quantem.core.datastructures.polar4dstem import Polar4dstem, auto_origin_id +from quantem.core.datastructures.polar4dstem import Polar4dstem from quantem.diffraction.polar import PairDistributionFunction +from quantem.diffraction.polar_transform import auto_origin_id, polar_transform # ============================================================================ # Fixtures @@ -90,12 +91,6 @@ def test_from_data_with_dataset4dstem(self, synthetic_4dstem_dataset): assert pdf.polar.shape[1] == 3 # scan_x assert pdf.polar.shape[2] == 180 # num_annular_bins - def test_from_data_with_invalid_array_raises(self): - """Test that arrays with wrong dimensions raise ValueError.""" - array_1d = np.random.rand(100) - with pytest.raises(ValueError, match="only supports 2D or 4D arrays"): - PairDistributionFunction.from_data(array_1d) - def test_direct_init_without_token_raises(self, synthetic_dataset2d): """Test that direct __init__ without token raises RuntimeError.""" pdf_valid = PairDistributionFunction.from_data(synthetic_dataset2d, find_origin=False) @@ -126,7 +121,7 @@ class TestPolarTransform: def test_polar_transform_basic(self, synthetic_4dstem_dataset): """Test basic polar transformation.""" - polar = synthetic_4dstem_dataset.polar_transform() + polar = polar_transform(synthetic_4dstem_dataset) assert isinstance(polar, Polar4dstem) assert polar.shape[0] == 3 # scan_y assert polar.shape[1] == 3 # scan_x @@ -136,14 +131,16 @@ def test_polar_transform_basic(self, synthetic_4dstem_dataset): def test_polar_transform_single_origin(self, synthetic_4dstem_dataset): """Test polar transformation with single origin broadcast to all positions.""" origin = np.array([128.0, 128.0]) - polar = synthetic_4dstem_dataset.polar_transform( + polar = polar_transform( + synthetic_4dstem_dataset, origin_array=origin, ) assert isinstance(polar, Polar4dstem) def test_polar_transform_radial_range(self, synthetic_4dstem_dataset): """Test polar transformation with custom radial range.""" - polar = synthetic_4dstem_dataset.polar_transform( + polar = polar_transform( + synthetic_4dstem_dataset, radial_min=5.0, radial_max=50.0, radial_step=2.0, @@ -155,7 +152,8 @@ def test_polar_transform_radial_range(self, synthetic_4dstem_dataset): def test_polar_transform_scan_pos(self, synthetic_4dstem_dataset): """Test polar transformation for a single scan position.""" - polar_2d = synthetic_4dstem_dataset.polar_transform( + polar_2d = polar_transform( + synthetic_4dstem_dataset, scan_pos=(0, 0), ) # should return 2D tensor (phi, r) @@ -201,7 +199,7 @@ def test_fit_bg_basic(self, synthetic_dataset2d): find_origin=False, ) Ik = pdf.calculate_radial_mean(returnval=True) - k = pdf._to_torch(np.asarray(pdf.qq)) + k = np.asarray(pdf.qq) kmin, kmax = float(k.min()), float(k.max()) bg, f = pdf.fit_bg(Ik, kmin=kmin * 0.1, kmax=kmax * 0.9) assert bg.shape == Ik.shape @@ -225,8 +223,8 @@ def test_calculate_Gr_with_bandpass(self, synthetic_dataset2d): find_origin=False, ) pdf.calculate_Gr( - k_min=0.1, - k_max=2.0, + k_min_fit=0.1, + k_max_fit=2.0, k_lowpass=0.02, k_highpass=0.001, ) @@ -241,8 +239,8 @@ def test_calculate_Gr_with_mask(self, synthetic_4dstem_dataset): mask = np.zeros((3, 3), dtype=bool) mask[0:2, 0:2] = True pdf.calculate_Gr( - k_min=0.1, - k_max=2.0, + k_min_fit=0.1, + k_max_fit=2.0, mask_realspace=mask, ) assert pdf.reduced_pdf is not None @@ -262,7 +260,7 @@ def test_calculate_gr_estimates_density(self, synthetic_dataset2d): synthetic_dataset2d, find_origin=False, ) - pdf.calculate_Gr(k_min=0.1, k_max=2.0) + pdf.calculate_Gr(k_min_fit=0.1, k_max_fit=2.0) results = pdf.calculate_gr(returnval=True) assert results is not None r, gr = results @@ -297,8 +295,8 @@ def test_complete_pdf_workflow_2d(self, synthetic_dataset2d): find_origin=False, ) Gr_results = pdf.calculate_Gr( - k_min=0.1, - k_max=2.0, + k_min_fit=0.1, + k_max_fit=2.0, r_min=0.0, r_max=10.0, r_step=0.05, @@ -330,8 +328,8 @@ def test_complete_pdf_workflow_4dstem(self, synthetic_4dstem_dataset): mask = np.zeros((3, 3), dtype=bool) mask[0:2, 0:2] = True pdf.calculate_Gr( - k_min=0.1, - k_max=2.0, + k_min_fit=0.1, + k_max_fit=2.0, mask_realspace=mask, ) assert pdf.reduced_pdf is not None @@ -339,7 +337,7 @@ def test_complete_pdf_workflow_4dstem(self, synthetic_4dstem_dataset): assert not np.isinf(pdf.reduced_pdf).any() def test_polar_transform_input_types(self, synthetic_diffraction_pattern): - """Test polar_transform works with numpy array, Dataset2d, Dataset4dstem.""" + """Test from_data works with Dataset2d and Dataset4dstem.""" # Test with Dataset2d ds2 = Dataset2d.from_array( array=synthetic_diffraction_pattern, @@ -367,7 +365,7 @@ def test_density_estimation_workflow(self, synthetic_dataset2d): synthetic_dataset2d, find_origin=False, ) - pdf.calculate_Gr(k_min=0.1, k_max=2.0) + pdf.calculate_Gr(k_min_fit=0.1, k_max_fit=2.0) rho0, Fk_damped, G_cor = pdf.estimate_density( max_iter=5, tol_percent=1.0, From 47694f2cf0bc4da06bff6164d78901089de03acb Mon Sep 17 00:00:00 2001 From: ehrhardtkm Date: Tue, 5 May 2026 17:47:16 -0700 Subject: [PATCH 132/140] docstring/API cleanup and origing finding speedup --- src/quantem/diffraction/polar.py | 92 ++- src/quantem/diffraction/polar_transform.py | 771 +++++++++++---------- 2 files changed, 448 insertions(+), 415 deletions(-) diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index d389c055..d9853d87 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -23,27 +23,40 @@ class PairDistributionFunction(AutoSerialize): - """ - Pair distribution function (PDF) utilities for diffraction / 4D-STEM data. - - This class wraps a 4D-STEM (or 2D diffraction) dataset and stores a - polar-transformed representation as a Polar4dstem instance in `self.polar`. - The PDF pipeline provides methods to compute: - - - azimuthal integration to obtain I(k) - - background fitting using a parametric model in k^2 / k^4 - - formation of F(k) and a windowed sine transform to obtain G(r) - - optional density estimation and origin correction (Yoshimoto & Omote-style iteration) - - basic plotting helpers for I(k), background, F(k), G(r), and g(r) + """Compute the pair distribution function from 4D-STEM diffuse scattering + + The pair distribution function g(r) gives the probability of finding + pairs of atoms at separation r, and is the standard tool for + characterizing local atomic structure in amorphous materials where + Bragg diffraction is unavailable. This class implements the standard + extraction pipeline from a 4D-STEM scan (or a single averaged + diffraction pattern): + + - polar transform of the diffraction patterns + - azimuthal averaging to obtain I(k) + - parametric background fit B(k) (Gaussian model in k² and k⁴) + - reduced structure factor F(k) = 2π · k · [S(k) − 1] + - windowed sine transform of F(k) to recover the reduced PDF G(r) + - optional density estimation and Yoshimoto–Omote oscillation damping + - normalization to g(r) = 1 + G(r) / (4π · r · ρ₀) + + Diffraction data is held in two complementary forms. ``Dataset4dstem`` + holds the input scan with each DP in Cartesian coordinates, indexed as + ``(scan_row, scan_col, n_row, n_col)``. ``Polar4dstem`` holds the + result of rebinning each DP to polar coordinates ``(phi, r_pix)``. + The polar transform is expensive and irreversible, so its result is + cached as a first-class dataset on ``self.polar`` rather than + recomputed on demand. ``from_data`` runs the polar transform (and + optional origin finding) once. Attributes ---------- polar : Polar4dstem Polar-transformed diffraction data wrapped by this instance. - input_data : Dataset4dstem, Polar4dstem, or None - Dataset that was polar-transformed to produce ``self.polar``, - preserved for reference. A ``Dataset2d`` input to ``from_data`` is - wrapped as a 1x1 ``Dataset4dstem`` before being stored here. + input_data : Dataset4dstem or None + Original input dataset that was polar-transformed to produce + ``self.polar``. A ``Dataset2d`` input to ``from_data`` is wrapped + as a 1×1 ``Dataset4dstem`` before being stored here. device : str Torch device used for computation. Ik : torch.Tensor or None @@ -78,6 +91,26 @@ class PairDistributionFunction(AutoSerialize): G(r) = (2/π) ∫ F(k) · sin(2π · k · r) dk. pdf : NDArray or None Pair distribution function g(r) = 1 + G(r) / (4π · r · ρ₀). + + Examples + -------- + Construct from a 4D-STEM scan and run the standard pipeline: + + >>> import quantem as em + >>> ds = em.core.io.read_4dstem("scan.h5", file_type="arina") + >>> rdf = em.diffraction.PairDistributionFunction.from_data(ds) + >>> rdf.calculate_Gr(k_min_fit=0.05, k_max_fit=2.0, r_max=10.0) + >>> rdf.calculate_gr(set_pdf_positive=True) + + Inspect intermediate results: + + >>> rdf.plot_pdf_results(["background_fits", "reduced_sf", "reduced_pdf", "pdf"]) + + Restrict the radial average to a real-space region of interest: + + >>> mask = np.zeros(ds.array.shape[:2], dtype=bool) + >>> mask[300:, 300:] = True + >>> rdf.calculate_Gr(k_min_fit=0.05, k_max_fit=2.0, mask_realspace=mask) """ _token = object() @@ -85,7 +118,7 @@ class PairDistributionFunction(AutoSerialize): def __init__( self, polar: Polar4dstem, - input_data: Dataset4dstem | Polar4dstem | None = None, + input_data: Dataset4dstem | None = None, device: str = "cpu", _token: object | None = None, ): @@ -119,7 +152,7 @@ def __init__( @classmethod def from_data( cls, - data: Dataset2d | Dataset4dstem | Polar4dstem, + data: Dataset2d | Dataset4dstem, *, find_origin: bool = True, origin_row: float | None = None, @@ -136,14 +169,12 @@ def from_data( Parameters ---------- - data : Dataset4dstem, Dataset2d, or Polar4dstem + data : Dataset4dstem or Dataset2d - ``Dataset4dstem``: triggers origin finding (optional) and polar transform. - ``Dataset2d``: single averaged diffraction pattern (e.g. SAED or a pre-averaged 4DSTEM result); wrapped as a 1x1 scan internally. - - ``Polar4dstem``: already polar-transformed; used directly, no - origin finding or polar transform performed. find_origin : bool If True, run ``auto_origin_id`` to find the origin at each scan position. If False, use ``origin_row`` / ``origin_col`` (or the @@ -170,11 +201,6 @@ def from_data( ------- PairDistributionFunction """ - # Polar input: use directly - if isinstance(data, Polar4dstem): - polar = data - return cls(polar=polar, input_data=data, device=device, _token=cls._token) - # Dataset2d input: wrap as a trivial 4D-STEM (1x1 scan) and fall through if isinstance(data, Dataset2d): arr2d = data.array @@ -238,8 +264,8 @@ def from_data( raise TypeError( f"Got {type(data).__name__}. PairDistributionFunction.from_data " - "accepts Polar4dstem, Dataset4dstem, or Dataset2d. Wrap numpy " - "arrays with Dataset4dstem.from_array or Dataset2d.from_array first." + "accepts Dataset4dstem or Dataset2d. Wrap numpy arrays with " + "Dataset4dstem.from_array or Dataset2d.from_array first." ) # ------------------------------------------------------------------ @@ -364,7 +390,13 @@ def fit_bg( """ Fit a smooth background B(k) to a radial intensity curve I(k) using PyTorch LBFGS optimizer, with weighting that downweights the low-k - region and emphasizes higher k. + region and emphasizes higher k. LBFGS was chosen empirically through + trial and error to see which optimizer matched scipy.curve_fit() best + on test data. + + B(k) is later subtracted from I(k) to isolate the diffuse signal, and + f(k) is used as the denominator in the structure factor + S(k) = 1 + [I(k) − B(k)] / f(k). The fitted function uses the following form (adopted from py4dstem): B(k) = c @@ -387,7 +419,7 @@ def fit_bg( Fitted background curve B(k), shape (Nk,). f : torch.Tensor Background minus the constant offset, f(k) = B(k) - c, or functionally - similar to ^2(k) + similar to ^2(k). Used later to compute the reduced structure factor F(k). """ k = torch.from_numpy(np.asarray(self.qq).astype(np.float32)).to(device=self.device) if kmin is None: diff --git a/src/quantem/diffraction/polar_transform.py b/src/quantem/diffraction/polar_transform.py index eaf0e0e2..5aa484ef 100644 --- a/src/quantem/diffraction/polar_transform.py +++ b/src/quantem/diffraction/polar_transform.py @@ -13,256 +13,6 @@ # but is noted where the call occures -def _normalize_coords_for_grid_sample( - coords_row: torch.Tensor, - coords_col: torch.Tensor, - n_row: int, - n_col: int, -) -> torch.Tensor: - """Convert pixel (row, col) coordinates to normalized [-1, 1] coordinates - for grid_sample.""" - col_norm = 2.0 * coords_col / (n_col - 1) - 1.0 - row_norm = 2.0 * coords_row / (n_row - 1) - 1.0 - # grid_sample requires (col, row) ordering in the last dim - return torch.stack([col_norm, row_norm], dim=-1) - - -def _polar_to_cartesian_offsets( - phi: torch.Tensor, - r_pix: torch.Tensor, - ellipse_params: tuple[float, float, float] | None, - device: str = "cpu", -) -> tuple[torch.Tensor, torch.Tensor]: - """Convert polar (phi, r_pix) grids to Cartesian (row, col) pixel offsets - from the origin, optionally correcting for elliptical distortion. - - Returns ``(offset_row, offset_col)`` where - ``col_offset = r_pix * cos(phi)`` and ``row_offset = r_pix * sin(phi)``. - """ - if ellipse_params is None: - offset_col = r_pix * torch.cos(phi) - offset_row = r_pix * torch.sin(phi) - else: - if len(ellipse_params) != 3: - raise ValueError("ellipse_params must be (a, b, theta_deg).") - a, b, theta_deg = ellipse_params - theta = torch.deg2rad(torch.tensor(theta_deg, dtype=torch.float32, device=device)) - # Rotate into the ellipse frame, scale by a/b to undo the distortion, - # then rotate back so sampling follows the true circular rings - alpha = phi - theta - u = (a / b) * r_pix * torch.cos(alpha) - v_prime = r_pix * torch.sin(alpha) - cos_t = torch.cos(theta) - sin_t = torch.sin(theta) - offset_col = u * cos_t - v_prime * sin_t - offset_row = u * sin_t + v_prime * cos_t - return offset_row, offset_col - - -def _build_candidate_grids( - base_col_norm: torch.Tensor, - base_row_norm: torch.Tensor, - center_row: int, - center_col: int, - margin: int, - n_row: int, - n_col: int, - col_norm_scale: float, - row_norm_scale: float, - device: str = "cpu", -) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor]: - """Build a batch of normalized sampling grids, one per candidate origin - pixel in a search window around (center_row, center_col). Candidates are - produced in a single batched tensor so that they can be evaluated - simultaneously by ``_angular_std_scores``. - - Parameters - ---------- - base_col_norm, base_row_norm : torch.Tensor of shape (n_phi, n_r) - Polar sampling offsets, already expressed in ``grid_sample``'s - normalized [-1, 1] coordinates, relative to origin (0, 0) - center_row, center_col : int - Center of the candidate search window - margin : int - Half-width of the search window in pixels - n_row, n_col : int - Diffraction-pattern image dimensions - col_norm_scale, row_norm_scale : float - Conversion factor from an offset in pixel units to the equivalent - offset in ``grid_sample``'s normalized coordinates - - Returns - ------- - row_flat, col_flat : torch.Tensor of shape (N,) - Candidate origin positions - grids : torch.Tensor of shape (N, n_phi, n_r, 2) - Stacked sampling grids ready for ``F.grid_sample`` (ordered ``(col, row)`` ) - """ - # Enumerate all pixel positions in the search window, clamped to image bounds - rows = torch.arange( - max(0, center_row - margin), - min(n_row, center_row + margin + 1), - dtype=torch.long, - device=device, - ) - cols = torch.arange( - max(0, center_col - margin), - min(n_col, center_col + margin + 1), - dtype=torch.long, - device=device, - ) - row_grid, col_grid = torch.meshgrid(rows, cols, indexing="ij") - row_flat, col_flat = row_grid.reshape(-1), col_grid.reshape(-1) - # Shift the pre-computed polar offsets to each candidate origin, - # converting to grid_sample's [-1, 1] normalized coordinates - grid_col = ( - base_col_norm.unsqueeze(0) + (col_flat.float() * col_norm_scale - 1.0)[:, None, None] - ) - grid_row = ( - base_row_norm.unsqueeze(0) + (row_flat.float() * row_norm_scale - 1.0)[:, None, None] - ) - # grid_sample requires (col, row) ordering in the last dim - grids = torch.stack([grid_col, grid_row], dim=-1) # (N, n_phi, n_r, 2) - return row_flat, col_flat, grids - - -def _angular_std_scores( - dp_batch: torch.Tensor, - grids: torch.Tensor, - min_r_idx: int, - max_r_idx: int, -) -> torch.Tensor: - """Score candidate origins by angular std over a mid-radius band. - Lower scores indicate better centering.""" - n = grids.shape[0] - # Sample the diffraction pattern at each candidate's polar grid positions - polars = F.grid_sample( - dp_batch.expand(n, -1, -1, -1), - grids, - mode="bilinear", - padding_mode="zeros", - align_corners=True, - ) - # A correctly centered pattern has uniform intensity along each ring, - # so the angular std is minimized at the true center - region = polars.squeeze(1)[:, :, min_r_idx:max_r_idx] - return region.std(dim=1).sum(dim=1) - - -def _build_polar_sampling_offsets( - ellipse_params: tuple[float, float, float] | None, - num_annular_bins: int, - radial_min: float, - radial_max_eff: float, - radial_step: float, - two_fold_rotation_symmetry: bool, - device: str = "cpu", -) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]: - """Build origin-independent Cartesian (row, col) offsets for a polar - sampling grid. - - Returns ``(offset_row, offset_col, phi_bins, radial_bins)`` where - ``offset_row`` and ``offset_col`` have shape ``(n_phi, n_r)`` and - represent pixel displacements from an arbitrary origin. - """ - if radial_step <= 0: - raise ValueError(f"Got radial_step = {radial_step}. radial_step must be > 0.") - if num_annular_bins < 1: - raise ValueError("num_annular_bins must be >= 1.") - - radial_bins = torch.arange( - radial_min, radial_max_eff, radial_step, dtype=torch.float32, device=device - ) - if radial_bins.numel() == 0: - radial_bins = torch.tensor([radial_min], dtype=torch.float32, device=device) - phi_range = torch.pi if two_fold_rotation_symmetry else 2.0 * torch.pi - # Drop the last endpoint because 0 and 2pi (or pi) are the same angle - phi_bins = torch.linspace( - 0.0, phi_range, num_annular_bins + 1, dtype=torch.float32, device=device - )[:-1] - phi_grid, r_pix_grid = torch.meshgrid(phi_bins, radial_bins, indexing="ij") - # Compute offsets relative to origin (0,0) so they can be reused - # for any candidate origin by simple translation - offset_row, offset_col = _polar_to_cartesian_offsets( - phi_grid, r_pix_grid, ellipse_params, device - ) - return offset_row, offset_col, phi_bins, radial_bins - - -def _compute_radial_max( - n_row: int, - n_col: int, - origin_row: float, - origin_col: float, - radial_max: float | None, - radial_min: float, - radial_step: float, -) -> float: - """Compute the effective maximum radius, clamped to image bounds.""" - # Use the shortest distance from the origin to any image edge so the - # polar grid never samples outside the image bounds - if radial_max is None: - radial_max_eff = float( - min( - origin_row, - (n_row - 1) - origin_row, - origin_col, - (n_col - 1) - origin_col, - ) - ) - else: - radial_max_eff = float(radial_max) - # Guarantee at least one radial bin - if radial_max_eff <= radial_min: - radial_max_eff = radial_min + radial_step - return radial_max_eff - - -def _precompute_polar_coords( - n_row: int, - n_col: int, - origin_row: float, - origin_col: float, - ellipse_params: tuple[float, float, float] | None, - num_annular_bins: int, - radial_min: float, - radial_max: float | None, - radial_step: float, - two_fold_rotation_symmetry: bool, - device: str = "cpu", -) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, float]: - """Build a normalized sampling grid for a single known origin.""" - origin_row = float(origin_row) - origin_col = float(origin_col) - # Clamp radial range so the polar grid stays within image bounds - radial_max_eff = _compute_radial_max( - n_row, - n_col, - origin_row, - origin_col, - radial_max, - radial_min, - radial_step, - ) - # Get origin-independent polar offsets - offset_row, offset_col, phi_bins, radial_bins = _build_polar_sampling_offsets( - ellipse_params, - num_annular_bins, - radial_min, - radial_max_eff, - radial_step, - two_fold_rotation_symmetry, - device, - ) - # Translate offsets to absolute pixel pos at this origin - coords_row = offset_row + origin_row - coords_col = offset_col + origin_col - # Convert to [-1, 1] normalized coordinates expected by grid_sample - grid = _normalize_coords_for_grid_sample(coords_row, coords_col, n_row, n_col) - grid = grid.unsqueeze(0) # (1, n_phi, n_r, 2) - return grid, phi_bins, radial_bins, radial_max_eff - - def auto_origin_id( data: Dataset4dstem, *, @@ -270,9 +20,11 @@ def auto_origin_id( num_annular_bins: int = 180, radial_min: float = 0.0, radial_max: float | None = None, - radial_step: float = 1.0, + radial_step: float = 2.0, two_fold_rotation_symmetry: bool = False, device: str = "cpu", + batch_size: int = 16, + local_margin: int = 25, ) -> NDArray: """ Automatic diffraction center finding by minimizing angular intensity @@ -291,18 +43,27 @@ def auto_origin_id( ellipse_params : tuple or None Ellipse parameters (a, b, theta_deg) for distortion correction num_annular_bins : int - Number of angular bins for the final polar transform (not used - during center-finding, which uses 36 bins for speed) + Number of angular bins for the final polar transform radial_min : float Minimum radius in pixels radial_max : float or None Maximum radius in pixels radial_step : float - Radial step size in pixels + Radial step size in pixels for the search polar grid two_fold_rotation_symmetry : bool If True, use only 0 to pi range for angles device : str Torch device for computation + batch_size : int + Number of scan positions evaluated per coarse-stage kernel call. + Larger values reduce per-iteration overhead but use more memory. + local_margin : int + Half-width (in pixels) of the search window used to refine each + scan position's origin. After the global center is found on the + mean DP, each DP's origin is searched within a + ``(2*local_margin+1)`` square window centered on the global + origin. Set this large enough to cover the worst-case descan + drift across the scan. Returns ------- @@ -322,8 +83,6 @@ def auto_origin_id( ) origin_array = np.zeros((scan_row, scan_col, 2), dtype=float) - total_positions = scan_row * scan_col - # first get COM of mean DP because it gives a robust rough center array_4d = data.array if data.array.ndim == 4 else data.array[None, None, :, :] mean_dp_np = array_4d.mean(axis=(0, 1)).astype(np.float32) @@ -331,11 +90,13 @@ def auto_origin_id( row_grid, col_grid = np.mgrid[0:n_row, 0:n_col] com_row = int(round(float((row_grid * mean_dp_np).sum() / total_intensity))) com_col = int(round(float((col_grid * mean_dp_np).sum() / total_intensity))) - - # building a fixed polar grid that is safe for all candidates - # safe_rmax ensures no candidate's grid extends outside the image + # Radial max of the search polar grid, so dp_mean search candidates + # (at ±global_margin from COM) stay within image bounds + # in-image. Single pos candidates further from COM might be out of bounds + # and are masked with [safe_low, safe_high_*] if so + # (zero-padded samples would otherwise produce a falsely low score) global_margin = 20 - safe_rmax = float( + safe_radial_max = float( min( com_row - global_margin, (n_row - 1) - (com_row + global_margin), @@ -344,17 +105,20 @@ def auto_origin_id( ) ) if radial_max is not None: - safe_rmax = min(safe_rmax, float(radial_max)) - if safe_rmax <= radial_min: - safe_rmax = radial_min + radial_step - # use very coarse binning because asymmetry is still captured at - # low angular resolution and is significantly faster - search_n_phi = 36 + safe_radial_max = min(safe_radial_max, float(radial_max)) + if safe_radial_max <= radial_min: + safe_radial_max = radial_min + radial_step + safe_low = int(np.ceil(safe_radial_max)) + safe_high_row = n_row - 1 - safe_low + safe_high_col = n_col - 1 - safe_low + # Internal search-grid resolution. Balancing speed against robustness + search_n_phi = 18 + local_coarse_step = 5 offset_row, offset_col, _, radial_bins = _build_polar_sampling_offsets( ellipse_params, search_n_phi, radial_min, - safe_rmax, + safe_radial_max, radial_step, two_fold_rotation_symmetry, device, @@ -368,66 +132,53 @@ def auto_origin_id( base_col_norm = offset_col * col_norm_scale base_row_norm = offset_row * row_norm_scale - # now find actual center - # Coarse search over ±global_margin around COM - coarse_step = 4 - coarse_rows = torch.arange( - max(0, com_row - global_margin), - min(n_row, com_row + global_margin + 1), - coarse_step, - dtype=torch.long, - device=device, - ) - coarse_cols = torch.arange( - max(0, com_col - global_margin), - min(n_col, com_col + global_margin + 1), - coarse_step, - dtype=torch.long, - device=device, - ) - # Create all (row, col) candidate pairs and flatten for batched evaluation - coarse_row_grid, coarse_col_grid = torch.meshgrid(coarse_rows, coarse_cols, indexing="ij") - coarse_row_flat, coarse_col_flat = coarse_row_grid.reshape(-1), coarse_col_grid.reshape(-1) - # Shift polar offsets to each candidate origin in normalized coordinates - coarse_g_col = ( - base_col_norm.unsqueeze(0) - + (coarse_col_flat.float() * col_norm_scale - 1.0)[:, None, None] + # Mean-DP global center search: coarse → fine, masking candidates + # whose polar grid would extend OOB at each step. + mean_dp_batch = torch.from_numpy(mean_dp_np).to(device)[None, None] + # Coarse: step=4 over ±global_margin around the COM + rows, cols, grids = _build_candidate_grids( + base_col_norm, + base_row_norm, + com_row, + com_col, + global_margin, + n_row, + n_col, + col_norm_scale, + row_norm_scale, + device, + step=4, ) - coarse_g_row = ( - base_row_norm.unsqueeze(0) - + (coarse_row_flat.float() * row_norm_scale - 1.0)[:, None, None] + scores = _angular_std_scores(mean_dp_batch, grids, min_r_idx, max_r_idx) + valid = ( + (rows >= safe_low) & (rows <= safe_high_row) & (cols >= safe_low) & (cols <= safe_high_col) ) - # grid_sample requires (col, row) ordering in the last dim - coarse_grids = torch.stack([coarse_g_col, coarse_g_row], dim=-1) - # Score all coarse candidates on the mean DP and pick the best one - mean_dp_batch = torch.from_numpy(mean_dp_np).to(device)[None, None] - coarse_scores = _angular_std_scores(mean_dp_batch, coarse_grids, min_r_idx, max_r_idx) - best_coarse_idx = coarse_scores.argmin().item() - coarse_best_row = int(coarse_row_flat[best_coarse_idx].item()) - coarse_best_col = int(coarse_col_flat[best_coarse_idx].item()) - - # Fine search (step=1) around coarse best for global center of mean DP - fine_margin = 6 - fine_row_flat, fine_col_flat, fine_grids = _build_candidate_grids( + best = scores.masked_fill(~valid, float("inf")).argmin().item() + coarse_row, coarse_col = int(rows[best].item()), int(cols[best].item()) + # Fine: step=1 over ±6 around the coarse winner + rows, cols, grids = _build_candidate_grids( base_col_norm, base_row_norm, - coarse_best_row, - coarse_best_col, - fine_margin, + coarse_row, + coarse_col, + 6, n_row, n_col, col_norm_scale, row_norm_scale, device, + step=1, + ) + scores = _angular_std_scores(mean_dp_batch, grids, min_r_idx, max_r_idx) + valid = ( + (rows >= safe_low) & (rows <= safe_high_row) & (cols >= safe_low) & (cols <= safe_high_col) ) - fine_scores = _angular_std_scores(mean_dp_batch, fine_grids, min_r_idx, max_r_idx) - best_fine_idx = fine_scores.argmin().item() - global_row = int(fine_row_flat[best_fine_idx].item()) - global_col = int(fine_col_flat[best_fine_idx].item()) - # Get center for each scan pos by fine search around global center - # Assuming that the center doesn't shift more than 10 pixels across the scan - local_margin = 10 - local_rf, local_cf, local_grids = _build_candidate_grids( + best = scores.masked_fill(~valid, float("inf")).argmin().item() + global_row, global_col = int(rows[best].item()), int(cols[best].item()) + + # Per-scan-position refinement (coarse → medium → fine) for descan + # medium and fine search per-DP around the previous winner + coarse_rows, coarse_cols, coarse_grids = _build_candidate_grids( base_col_norm, base_row_norm, global_row, @@ -438,21 +189,91 @@ def auto_origin_id( col_norm_scale, row_norm_scale, device, + step=local_coarse_step, ) - pbar = tqdm(total=total_positions, desc="Finding origin for each scan position") - for row_pos in range(scan_row): - row_dps = torch.from_numpy(array_4d[row_pos].astype(np.float32)).to( - device - ) # (scan_col, n_row, n_col) - - for col_pos in range(scan_col): - dp_batch = row_dps[col_pos][None, None] - scores = _angular_std_scores(dp_batch, local_grids, min_r_idx, max_r_idx) - best_idx = scores.argmin().item() - origin_array[row_pos, col_pos, 0] = local_rf[best_idx].item() - origin_array[row_pos, col_pos, 1] = local_cf[best_idx].item() - pbar.update(1) + coarse_valid = ( + (coarse_rows >= safe_low) + & (coarse_rows <= safe_high_row) + & (coarse_cols >= safe_low) + & (coarse_cols <= safe_high_col) + ) + n_coarse = coarse_grids.shape[0] + # Per-DP relative offsets used by the medium and fine stages + med_rel = torch.arange( + -local_coarse_step, local_coarse_step + 1, 2, dtype=torch.long, device=device + ) + med_drow, med_dcol = (m.reshape(-1) for m in torch.meshgrid(med_rel, med_rel, indexing="ij")) + fine_rel = torch.arange(-1, 2, dtype=torch.long, device=device) + fine_drow, fine_dcol = ( + m.reshape(-1) for m in torch.meshgrid(fine_rel, fine_rel, indexing="ij") + ) + flat_dps = array_4d.reshape(-1, n_row, n_col) + origin_flat = origin_array.reshape(-1, 2) + n_pos = flat_dps.shape[0] + + def refine(dp_batch, current_row, current_col, drow, dcol): + """scores candidates per DP and return the best(row, col) per DP. Invalid (out of bounds) candidates are masked.""" + n_cands = drow.numel() + cand_rows = (current_row[:, None] + drow[None, :]).clamp(0, n_row - 1) + cand_cols = (current_col[:, None] + dcol[None, :]).clamp(0, n_col - 1) + g_col = ( + base_col_norm + (cand_cols.reshape(-1).float() * col_norm_scale - 1.0)[:, None, None] + ) + g_row = ( + base_row_norm + (cand_rows.reshape(-1).float() * row_norm_scale - 1.0)[:, None, None] + ) + grids = torch.stack([g_col, g_row], dim=-1) + dps = dp_batch.repeat_interleave(n_cands, dim=0) + polars = F.grid_sample( + dps, grids, mode="bilinear", padding_mode="zeros", align_corners=True + ) + scores = ( + polars.view(dp_batch.shape[0], n_cands, *base_col_norm.shape)[..., min_r_idx:max_r_idx] + .std(dim=2) + .sum(dim=2) + ) + valid = ( + (cand_rows >= safe_low) + & (cand_rows <= safe_high_row) + & (cand_cols >= safe_low) + & (cand_cols <= safe_high_col) + ) + best = scores.masked_fill(~valid, float("inf")).argmin(dim=1) + return ( + cand_rows.gather(1, best[:, None]).squeeze(1), + cand_cols.gather(1, best[:, None]).squeeze(1), + ) + pbar = tqdm(total=n_pos, desc="Finding origin for each scan position") + for start in range(0, n_pos, batch_size): + end = min(start + batch_size, n_pos) + bsz = end - start + dp_b = ( + torch.from_numpy(np.ascontiguousarray(flat_dps[start:end], dtype=np.float32)) + .to(device) + .unsqueeze(1) + ) # (B, 1, H, W) + # Coarse (shared grids): broadcast B DPs across n_coarse candidate + # grids in one grid_sample call by stacking DPs in the channel dim + # and stride-0 expanding along the candidate dim + polars_coarse = F.grid_sample( + dp_b.transpose(0, 1).expand(n_coarse, bsz, n_row, n_col), + coarse_grids, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + scores_coarse = polars_coarse[:, :, :, min_r_idx:max_r_idx].std(dim=2).sum(dim=2) + scores_coarse = scores_coarse.masked_fill(~coarse_valid[:, None], float("inf")) + best_coarse = scores_coarse.argmin(dim=0) # best candidate per DP + current_row, current_col = coarse_rows[best_coarse], coarse_cols[best_coarse] + # Medium: per-DP search around the coarse winner + current_row, current_col = refine(dp_b, current_row, current_col, med_drow, med_dcol) + # Fine: per-DP ±1 around the medium winner + current_row, current_col = refine(dp_b, current_row, current_col, fine_drow, fine_dcol) + origin_flat[start:end, 0] = current_row.cpu().numpy() + origin_flat[start:end, 1] = current_col.cpu().numpy() + pbar.update(bsz) pbar.close() return origin_array @@ -470,6 +291,7 @@ def polar_transform( signal_units: str | None = None, scan_pos: tuple[int, int] | None = None, device: str = "cpu", + batch_size: int = 128, ) -> Polar4dstem | torch.Tensor: if data.array.ndim != 4: raise ValueError( @@ -502,22 +324,29 @@ def polar_transform( dp = torch.from_numpy(data.array[i_row, i_col].astype(np.float32)).to(device) r0 = float(origins[i_row, i_col, 0]) c0 = float(origins[i_row, i_col, 1]) - grid, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( - n_row=n_row, - n_col=n_col, - origin_row=r0, - origin_col=c0, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - device=device, + # Clamp radial range to image bounds for this origin + if radial_max is None: + radial_max_eff = float(min(r0, (n_row - 1) - r0, c0, (n_col - 1) - c0)) + else: + radial_max_eff = float(radial_max) + if radial_max_eff <= radial_min: + radial_max_eff = radial_min + radial_step + # Build offsets, translate to this origin, normalize for grid_sample + offset_row, offset_col, _, _ = _build_polar_sampling_offsets( + ellipse_params, + num_annular_bins, + radial_min, + radial_max_eff, + radial_step, + two_fold_rotation_symmetry, + device, ) - dp_batch = dp[None, None] # (1, 1, n_row, n_col) + col_norm = 2.0 * (offset_col + c0) / (n_col - 1) - 1.0 + row_norm = 2.0 * (offset_row + r0) / (n_row - 1) - 1.0 + # grid_sample requires (col, row) ordering in the last dim + grid = torch.stack([col_norm, row_norm], dim=-1).unsqueeze(0) # (1, n_phi, n_r, 2) polar2d = F.grid_sample( - dp_batch, + dp[None, None], grid, mode="bilinear", padding_mode="zeros", @@ -535,50 +364,57 @@ def polar_transform( radial_max_eff_array = np.minimum.reduce([r_row_pos, r_row_neg, r_col_pos, r_col_neg]) radial_max = float(max(radial_max_eff_array.min(), radial_min + radial_step)) - # Compute grid for first position to get output shape - grid, phi_bins, radial_bins, radial_max_eff = _precompute_polar_coords( - n_row=n_row, - n_col=n_col, - origin_row=float(origins[0, 0, 0]), - origin_col=float(origins[0, 0, 1]), - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - device=device, + # Build origin-independent polar offsets ONCE. Only the per-origin shift + # changes from one scan position to the next, so we can reuse these. + offset_row, offset_col, phi_bins, radial_bins = _build_polar_sampling_offsets( + ellipse_params, + num_annular_bins, + radial_min, + float(radial_max), + radial_step, + two_fold_rotation_symmetry, + device, ) n_phi = phi_bins.numel() n_r = radial_bins.numel() - out = np.empty((scan_row, scan_col, n_phi, n_r), dtype=np.float32) - for i_row in range(scan_row): - for i_col in range(scan_col): - dp = torch.from_numpy(data.array[i_row, i_col].astype(np.float32)).to(device) - r0 = float(origins[i_row, i_col, 0]) - c0 = float(origins[i_row, i_col, 1]) - grid, _, _, _ = _precompute_polar_coords( - n_row=n_row, - n_col=n_col, - origin_row=r0, - origin_col=c0, - ellipse_params=ellipse_params, - num_annular_bins=num_annular_bins, - radial_min=radial_min, - radial_max=radial_max, - radial_step=radial_step, - two_fold_rotation_symmetry=two_fold_rotation_symmetry, - device=device, - ) - dp_batch = dp[None, None] - polar2d = F.grid_sample( - dp_batch, - grid, - mode="bilinear", - padding_mode="zeros", - align_corners=True, - ) - out[i_row, i_col] = to_numpy(polar2d.squeeze(0).squeeze(0)) + radial_max_eff = float(radial_max) + + # Pre-normalize offsets into grid_sample's [-1, 1] coordinate convention + col_norm_scale = 2.0 / (n_col - 1) + row_norm_scale = 2.0 / (n_row - 1) + base_col_norm = offset_col * col_norm_scale # (n_phi, n_r) + base_row_norm = offset_row * row_norm_scale # (n_phi, n_r) + + # Flatten scan dims so we can iterate in flat batches + n_pos = scan_row * scan_col + dp_view = data.array.reshape(n_pos, n_row, n_col) + origins_t = torch.from_numpy( + np.ascontiguousarray(origins.reshape(n_pos, 2), dtype=np.float32) + ).to(device) + + out = np.empty((n_pos, n_phi, n_r), dtype=np.float32) + for start in tqdm(range(0, n_pos, batch_size), desc="Polar transform"): + end = min(start + batch_size, n_pos) + # Translate the precomputed offsets to each origin in this batch + row_origins = origins_t[start:end, 0] + col_origins = origins_t[start:end, 1] + grid_col = base_col_norm.unsqueeze(0) + (col_origins * col_norm_scale - 1.0)[:, None, None] + grid_row = base_row_norm.unsqueeze(0) + (row_origins * row_norm_scale - 1.0)[:, None, None] + # grid_sample requires (col, row) ordering in the last dim + grids = torch.stack([grid_col, grid_row], dim=-1) + + dp_batch = torch.from_numpy(np.ascontiguousarray(dp_view[start:end], dtype=np.float32)).to( + device + ) + polars = F.grid_sample( + dp_batch.unsqueeze(1), + grids, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + out[start:end] = to_numpy(polars.squeeze(1)) + out = out.reshape(scan_row, scan_col, n_phi, n_r) # Get polar axes in physical units matching the input dataset's calibration phi_range = np.pi if two_fold_rotation_symmetry else 2.0 * np.pi @@ -619,3 +455,168 @@ def polar_transform( origin_array=origins, _token=Polar4dstem._token, ) + + +def _polar_to_cartesian_offsets( + phi: torch.Tensor, + r_pix: torch.Tensor, + ellipse_params: tuple[float, float, float] | None, + device: str = "cpu", +) -> tuple[torch.Tensor, torch.Tensor]: + """Convert polar (phi, r_pix) grids to Cartesian (row, col) pixel offsets + from the origin, optionally correcting for elliptical distortion. + + Returns ``(offset_row, offset_col)`` where + ``col_offset = r_pix * cos(phi)`` and ``row_offset = r_pix * sin(phi)``. + """ + if ellipse_params is None: + offset_col = r_pix * torch.cos(phi) + offset_row = r_pix * torch.sin(phi) + else: + if len(ellipse_params) != 3: + raise ValueError("ellipse_params must be (a, b, theta_deg).") + a, b, theta_deg = ellipse_params + theta = torch.deg2rad(torch.tensor(theta_deg, dtype=torch.float32, device=device)) + # Rotate into the ellipse frame, scale by a/b to undo the distortion, + # then rotate back so sampling follows the true circular rings + alpha = phi - theta + u = (a / b) * r_pix * torch.cos(alpha) + v_prime = r_pix * torch.sin(alpha) + cos_t = torch.cos(theta) + sin_t = torch.sin(theta) + offset_col = u * cos_t - v_prime * sin_t + offset_row = u * sin_t + v_prime * cos_t + return offset_row, offset_col + + +def _build_polar_sampling_offsets( + ellipse_params: tuple[float, float, float] | None, + num_annular_bins: int, + radial_min: float, + radial_max_eff: float, + radial_step: float, + two_fold_rotation_symmetry: bool, + device: str = "cpu", +) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]: + """Build origin-independent Cartesian (row, col) offsets for a polar + sampling grid. + + Returns ``(offset_row, offset_col, phi_bins, radial_bins)`` where + ``offset_row`` and ``offset_col`` have shape ``(n_phi, n_r)`` and + represent pixel displacements from an arbitrary origin. + """ + if radial_step <= 0: + raise ValueError(f"Got radial_step = {radial_step}. radial_step must be > 0.") + if num_annular_bins < 1: + raise ValueError("num_annular_bins must be >= 1.") + + radial_bins = torch.arange( + radial_min, radial_max_eff, radial_step, dtype=torch.float32, device=device + ) + if radial_bins.numel() == 0: + radial_bins = torch.tensor([radial_min], dtype=torch.float32, device=device) + phi_range = torch.pi if two_fold_rotation_symmetry else 2.0 * torch.pi + # Drop the last endpoint because 0 and 2pi (or pi) are the same angle + phi_bins = torch.linspace( + 0.0, phi_range, num_annular_bins + 1, dtype=torch.float32, device=device + )[:-1] + phi_grid, r_pix_grid = torch.meshgrid(phi_bins, radial_bins, indexing="ij") + # Compute offsets relative to origin (0,0) so they can be reused + # for any candidate origin by simple translation + offset_row, offset_col = _polar_to_cartesian_offsets( + phi_grid, r_pix_grid, ellipse_params, device + ) + return offset_row, offset_col, phi_bins, radial_bins + + +def _build_candidate_grids( + base_col_norm: torch.Tensor, + base_row_norm: torch.Tensor, + center_row: int, + center_col: int, + margin: int, + n_row: int, + n_col: int, + col_norm_scale: float, + row_norm_scale: float, + device: str = "cpu", + step: int = 1, +) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor]: + """Build a batch of normalized sampling grids, one per candidate origin + pixel in a search window around (center_row, center_col). Candidates are + produced in a single batched tensor so that they can be evaluated + simultaneously by ``_angular_std_scores``. + + Parameters + ---------- + base_col_norm, base_row_norm : torch.Tensor of shape (n_phi, n_r) + Polar sampling offsets, already expressed in ``grid_sample``'s + normalized [-1, 1] coordinates, relative to origin (0, 0) + center_row, center_col : int + Center of the candidate search window + margin : int + Half-width of the search window in pixels + n_row, n_col : int + Diffraction-pattern image dimensions + col_norm_scale, row_norm_scale : float + Conversion factor from an offset in pixel units to the equivalent + offset in ``grid_sample``'s normalized coordinates + + Returns + ------- + row_flat, col_flat : torch.Tensor of shape (N,) + Candidate origin positions + grids : torch.Tensor of shape (N, n_phi, n_r, 2) + Stacked sampling grids ready for ``F.grid_sample`` (ordered ``(col, row)`` ) + """ + # Enumerate all pixel positions in the search window, clamped to image bounds + rows = torch.arange( + max(0, center_row - margin), + min(n_row, center_row + margin + 1), + step, + dtype=torch.long, + device=device, + ) + cols = torch.arange( + max(0, center_col - margin), + min(n_col, center_col + margin + 1), + step, + dtype=torch.long, + device=device, + ) + row_grid, col_grid = torch.meshgrid(rows, cols, indexing="ij") + row_flat, col_flat = row_grid.reshape(-1), col_grid.reshape(-1) + # Shift the pre-computed polar offsets to each candidate origin, + # converting to grid_sample's [-1, 1] normalized coordinates + grid_col = ( + base_col_norm.unsqueeze(0) + (col_flat.float() * col_norm_scale - 1.0)[:, None, None] + ) + grid_row = ( + base_row_norm.unsqueeze(0) + (row_flat.float() * row_norm_scale - 1.0)[:, None, None] + ) + # grid_sample requires (col, row) ordering in the last dim + grids = torch.stack([grid_col, grid_row], dim=-1) # (N, n_phi, n_r, 2) + return row_flat, col_flat, grids + + +def _angular_std_scores( + dp_batch: torch.Tensor, + grids: torch.Tensor, + min_r_idx: int, + max_r_idx: int, +) -> torch.Tensor: + """Score candidate origins by angular std over a mid-radius band. + Lower scores indicate better centering.""" + n = grids.shape[0] + # Sample the diffraction pattern at each candidate's polar grid positions + polars = F.grid_sample( + dp_batch.expand(n, -1, -1, -1), + grids, + mode="bilinear", + padding_mode="zeros", + align_corners=True, + ) + # A correctly centered pattern has uniform intensity along each ring, + # so the angular std is minimized at the true center + region = polars.squeeze(1)[:, :, min_r_idx:max_r_idx] + return region.std(dim=1).sum(dim=1) From 47ff58922cc37fbf97b9c8a2ab6addcfe62e3cbf Mon Sep 17 00:00:00 2001 From: ehrhardtkm Date: Wed, 13 May 2026 10:56:13 -0700 Subject: [PATCH 133/140] remove duplicate gaussian code and restore tomo utils --- src/quantem/core/utils/filter.py | 11 +++++++++ src/quantem/diffraction/polar.py | 2 +- src/quantem/tomography/utils.py | 40 ++------------------------------ 3 files changed, 14 insertions(+), 39 deletions(-) diff --git a/src/quantem/core/utils/filter.py b/src/quantem/core/utils/filter.py index 3f9d13b7..a11d5e70 100644 --- a/src/quantem/core/utils/filter.py +++ b/src/quantem/core/utils/filter.py @@ -135,6 +135,17 @@ def gaussian_filter_2d( return img.squeeze_(0).squeeze_(0) # Make 2D again +def gaussian_filter_1d( + arr: torch.Tensor, kernel_1d: torch.Tensor +) -> torch.Tensor: # Replicate-padded torch alternative to ``scipy.ndimage.gaussian_filter1d`` + padding = len(kernel_1d) // 2 # Ensure that signal size does not change + arr = arr.unsqueeze(0).unsqueeze_(0) # Make copy, make 3D for ``conv1d()`` + # Replicate edge values so the output has no zero-padded ringing at boundaries + arr = torch.nn.functional.pad(arr, (padding, padding), mode="replicate") + arr = torch.nn.functional.conv1d(arr, weight=kernel_1d.view(1, 1, -1)) + return arr.squeeze_(0).squeeze_(0) # Make 1D again + + def gaussian_filter_2d_stack(stack: torch.Tensor, kernel_1d: torch.Tensor) -> torch.Tensor: """ Apply 2D Gaussian blur to each slice stack[:, i, :] in a vectorized way. diff --git a/src/quantem/diffraction/polar.py b/src/quantem/diffraction/polar.py index d9853d87..7d53c6e6 100644 --- a/src/quantem/diffraction/polar.py +++ b/src/quantem/diffraction/polar.py @@ -13,9 +13,9 @@ from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.datastructures.polar4dstem import Polar4dstem from quantem.core.io.serialize import AutoSerialize +from quantem.core.utils.filter import gaussian_filter_1d, gaussian_kernel_1d from quantem.core.utils.utils import to_numpy from quantem.diffraction.polar_transform import auto_origin_id, polar_transform -from quantem.tomography.utils import gaussian_filter_1d, gaussian_kernel_1d # TODO: subpixel origin finding (auto_origin_id currently uses integer pixel search) # TODO: elliptical distortion correction in origin finding diff --git a/src/quantem/tomography/utils.py b/src/quantem/tomography/utils.py index d754efed..2e8e7fd9 100644 --- a/src/quantem/tomography/utils.py +++ b/src/quantem/tomography/utils.py @@ -127,44 +127,8 @@ def get_TV_loss(tensor, factor=1e-3): return tv_loss * factor / (torch.prod(torch.tensor(tensor.shape))) - -# --- Gaussian filters --- - - -def gaussian_kernel_1d(sigma: float, num_sigmas: float = 3.0) -> torch.Tensor: - radius = np.ceil(num_sigmas * sigma) - support = torch.arange(-radius, radius + 1, dtype=torch.float) - kernel = torch.distributions.Normal(loc=0, scale=sigma).log_prob(support).exp_() - # Ensure kernel weights sum to 1, so that image brightness is not altered - return kernel.mul_(1 / kernel.sum()) - - -def gaussian_filter_2d( - img: torch.Tensor, sigma: float, kernel_1d: torch.Tensor -) -> torch.Tensor: # Add kernel_1d as an argument - # kernel_1d = gaussian_kernel_1d(sigma) # Create 1D Gaussian kernel - Moved outside function - padding = len(kernel_1d) // 2 # Ensure that image size does not change - img = img.unsqueeze(0).unsqueeze_(0) # Make copy, make 4D for ``conv2d()`` - # Convolve along columns and rows - img = torch.nn.functional.conv2d(img, weight=kernel_1d.view(1, 1, -1, 1), padding=(padding, 0)) - img = torch.nn.functional.conv2d(img, weight=kernel_1d.view(1, 1, 1, -1), padding=(0, padding)) - return img.squeeze_(0).squeeze_(0) # Make 2D again - - -def gaussian_filter_1d( - arr: torch.Tensor, kernel_1d: torch.Tensor -) -> torch.Tensor: # Replicate-padded torch alternative to ``scipy.ndimage.gaussian_filter1d`` - padding = len(kernel_1d) // 2 # Ensure that signal size does not change - arr = arr.unsqueeze(0).unsqueeze_(0) # Make copy, make 3D for ``conv1d()`` - # Replicate edge values so the output has no zero-padded ringing at boundaries - arr = torch.nn.functional.pad(arr, (padding, padding), mode="replicate") - arr = torch.nn.functional.conv1d(arr, weight=kernel_1d.view(1, 1, -1)) - return arr.squeeze_(0).squeeze_(0) # Make 1D again - - -def gaussian_filter_2d_stack(stack: torch.Tensor, kernel_1d: torch.Tensor) -> torch.Tensor: - """ - Apply 2D Gaussian blur to each slice stack[:, i, :] in a vectorized way. + Encourages piecewise smoothness by penalizing differences between + adjacent elements. Args: x: Input tensor of shape (N, C, L) or (N, L) or (L,) From 7f8843dbfca64a6dab65aaffc0407f5b8c7168c9 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Tue, 19 May 2026 16:36:28 -0700 Subject: [PATCH 134/140] Autocorrelation dscan alignment added --- src/quantem/diffraction/__init__.py | 6 ++++++ src/quantem/diffraction/maped.py | 23 +++++++++++++++++------ 2 files changed, 23 insertions(+), 6 deletions(-) diff --git a/src/quantem/diffraction/__init__.py b/src/quantem/diffraction/__init__.py index 2e723c74..dc8e98b5 100644 --- a/src/quantem/diffraction/__init__.py +++ b/src/quantem/diffraction/__init__.py @@ -1 +1,7 @@ from quantem.diffraction.polar import PairDistributionFunction as PairDistributionFunction +from quantem.diffraction.strain_autocorrelation import ( + StrainMapAutocorrelation as StrainMapAutocorrelation, +) + +from quantem.diffraction.maped import MAPED as MAPED +from quantem.diffraction.maped import MAPEDTorch as MAPEDTorch diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 32c340bc..1b44ffda 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1164,9 +1164,7 @@ def diffraction_align( phase_ramp = torch.exp(-2j * torch.pi * (kr * shift_rc[0] + kc * shift_rc[1])) G_shift = G * phase_ramp - self.diffraction_shifts[ind, :] = torch.tensor( - shift_rc, device=self.device, dtype=torch.float32 - ) + self.diffraction_shifts[ind, :] = shift_rc.clone() G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) @@ -2147,6 +2145,7 @@ def dscan_correct( for iteration in range(iterations): G_ref = torch.fft.fft2(shifted_dps.mean(dim=(0, 1)) * w) + if method == "cross_correlation": for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): for w_rs in range(W_rs): @@ -2164,10 +2163,22 @@ def dscan_correct( shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) - if method == "autocorrelation": - pass + if method == "autocorrelation": + for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): + for w_rs in range(W_rs): + dp = shifted_dps[h_rs, w_rs] + G = torch.fft.fft2(w * dp) + + G_flipped = torch.conj(G) + + shift = cross_correlation_shift_torch( + G, G_flipped, upsample_factor=upsample_factor, fft_input=True + ) + shift = shift / 2.0 # peak is at 2x the true offset + + diffraction_shifts[h_rs, w_rs] = shift - G_ref_final = G_ref.clone() + G_ref_final = G_ref.clone() if fit_shifts: diffraction_shifts_1, _ = fit_surface_lstsq(diffraction_shifts[:, :, 0], mode=mode) From b3d76a854ede5ff7e690a20c91d01420d9f8e941 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Sun, 24 May 2026 21:18:01 -0700 Subject: [PATCH 135/140] Add fast vectorized autocorrelation dscan alignment. --- src/quantem/diffraction/maped.py | 321 +++++++++++++++++++++++++++---- 1 file changed, 286 insertions(+), 35 deletions(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 1b44ffda..aa2dfe83 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1,5 +1,6 @@ from __future__ import annotations +import math import warnings from typing import Any, Sequence @@ -15,10 +16,7 @@ from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize -from quantem.core.utils.imaging_utils import ( - cross_correlation_shift_torch, - weighted_cross_correlation_shift, -) +from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift from quantem.core.visualization import show_2d @@ -1043,15 +1041,17 @@ def dscan_align( self, iterations: int, upsample_factor: int = 100, + method: str = "autocorrelation", plot_aligned: bool = True, edge_blend: float = 2.0, fit_shifts: bool = True, mode: str = "linear", ): for i, dataset in enumerate(self.datasets): - _, aligned_dataset, _ = dscan_correct( + _, aligned_dataset = dscan_correct( dataset, iterations, + method=method, upsample_factor=upsample_factor, plot_aligned=plot_aligned, edge_blend=edge_blend, @@ -2039,6 +2039,250 @@ def shift_images_torch( return out +def cross_correlation_shift_torch( + im_ref: torch.Tensor, + im: torch.Tensor, + upsample_factor: int = 2, + fft_input: bool = False, +) -> torch.Tensor: + """ + Align two real images using Fourier cross-correlation and DFT upsampling. + + Supports a single image pair with shape (H, W) or a batch of image pairs with + shape (N, H, W). When batched, returns a tensor of shape (N, 2). + """ + if im_ref.shape != im.shape: + raise ValueError("im_ref and im must have the same shape") + + if im_ref.ndim == 2: + if fft_input: + G1 = im_ref + G2 = im + else: + G1 = torch.fft.fft2(im_ref) + G2 = torch.fft.fft2(im) + + xy_shift = align_images_fourier_torch(G1, G2, upsample_factor) + M, N = im_ref.shape + dx = ((xy_shift[0] + M / 2) % M) - M / 2 + dy = ((xy_shift[1] + N / 2) % N) - N / 2 + return torch.tensor([dx, dy], device=G1.device) + + if im_ref.ndim == 3: + if fft_input: + G1 = im_ref + G2 = im + else: + G1 = torch.fft.fft2(im_ref, dim=(-2, -1)) + G2 = torch.fft.fft2(im, dim=(-2, -1)) + + xy_shift = align_images_fourier_torch_batched(G1, G2, upsample_factor) + M, N = im_ref.shape[-2:] + dx = ((xy_shift[..., 0] + M / 2) % M) - M / 2 + dy = ((xy_shift[..., 1] + N / 2) % N) - N / 2 + return torch.stack([dx, dy], dim=-1) + + raise ValueError("im_ref and im must be 2D or 3D tensors") + + +def align_images_fourier_torch( + G1: torch.Tensor, + G2: torch.Tensor, + upsample_factor: int, +) -> torch.Tensor: + """ + Alignment using DFT upsampling of cross correlation. + G1, G2: torch tensors representing FTs of images (complex) + Returns: xy_shift (tensor length 2) + """ + device = G1.device + cc = G1 * G2.conj() + cc_real = torch.fft.ifft2(cc).real + + flat_idx = torch.argmax(cc_real) + x0 = (flat_idx // cc_real.shape[1]).to(torch.long).item() + y0 = (flat_idx % cc_real.shape[1]).to(torch.long).item() + + M, N = cc_real.shape + x_inds = [((x0 + dx) % M) for dx in (-1, 0, 1)] + y_inds = [((y0 + dy) % N) for dy in (-1, 0, 1)] + + vx = cc_real[x_inds, y0] + vy = cc_real[x0, y_inds] + + denom_x = 4.0 * vx[1] - 2.0 * vx[2] - 2.0 * vx[0] + denom_y = 4.0 * vy[1] - 2.0 * vy[2] - 2.0 * vy[0] + dx = (vx[2] - vx[0]) / denom_x if denom_x != 0 else torch.tensor(0.0, device=device) + dy = (vy[2] - vy[0]) / denom_y if denom_y != 0 else torch.tensor(0.0, device=device) + + x0 = torch.round((x0 + dx) * 2.0) / 2.0 + y0 = torch.round((y0 + dy) * 2.0) / 2.0 + + xy_shift = torch.tensor([x0, y0], device=device) + + if upsample_factor > 2: + xy_shift = upsampled_correlation_torch(cc, upsample_factor, xy_shift) + + return xy_shift + + +def align_images_fourier_torch_batched( + G1: torch.Tensor, + G2: torch.Tensor, + upsample_factor: int, +) -> torch.Tensor: + """ + Batched version of align_images_fourier_torch. + + G1 and G2 must have shape (N, H, W), where N is the batch size. + Returns a tensor of shape (N, 2) with unwrapped peak locations. + """ + if G1.shape != G2.shape: + raise ValueError("G1 and G2 must have the same shape") + if G1.ndim != 3: + raise ValueError("G1 and G2 must have shape (N, H, W)") + + device = G1.device + cc = G1 * G2.conj() + cc_real = torch.fft.ifft2(cc, dim=(-2, -1)).real + + batch, M, N = cc_real.shape + flat_idx = torch.argmax(cc_real.reshape(batch, -1), dim=1) + x0 = flat_idx // N + y0 = flat_idx % N + + offsets = torch.tensor([-1, 0, 1], device=device, dtype=torch.long) + x_inds = (x0[:, None] + offsets[None, :]) % M + y_inds = (y0[:, None] + offsets[None, :]) % N + + batch_inds = torch.arange(batch, device=device)[:, None] + vx = cc_real[batch_inds, x_inds, y0[:, None].expand(-1, 3)] + vy = cc_real[batch_inds, x0[:, None].expand(-1, 3), y_inds] + + denom_x = 4.0 * vx[:, 1] - 2.0 * vx[:, 2] - 2.0 * vx[:, 0] + denom_y = 4.0 * vy[:, 1] - 2.0 * vy[:, 2] - 2.0 * vy[:, 0] + dx = torch.where(denom_x != 0, (vx[:, 2] - vx[:, 0]) / denom_x, torch.zeros_like(denom_x)) + dy = torch.where(denom_y != 0, (vy[:, 2] - vy[:, 0]) / denom_y, torch.zeros_like(denom_y)) + + x0 = torch.round((x0.to(cc_real.dtype) + dx) * 2.0) / 2.0 + y0 = torch.round((y0.to(cc_real.dtype) + dy) * 2.0) / 2.0 + xy_shift = torch.stack([x0, y0], dim=-1) + + if upsample_factor > 2: + xy_shift = upsampled_correlation_torch(cc, upsample_factor, xy_shift) + + return xy_shift + + +def upsampled_correlation_torch( + imageCorr: torch.Tensor, + upsampleFactor: int, + xyShift: torch.Tensor, +) -> torch.Tensor: + """ + Refine the correlation peak of imageCorr around xyShift by DFT upsampling. + + Supports a single correlation image or a batch of them. + """ + assert upsampleFactor > 2 + + squeeze_output = imageCorr.ndim == 2 + if squeeze_output: + imageCorr = imageCorr.unsqueeze(0) + if xyShift.ndim == 1: + xyShift = xyShift.unsqueeze(0) + + if imageCorr.ndim != 3 or xyShift.ndim != 2: + raise ValueError("imageCorr must have shape (H, W) or (N, H, W), and xyShift must match") + if imageCorr.shape[0] != xyShift.shape[0]: + raise ValueError("imageCorr and xyShift batch dimensions must match") + + xyShift = torch.round(xyShift * float(upsampleFactor)) / float(upsampleFactor) + globalShift = float(math.floor(math.ceil(upsampleFactor * 1.5) / 2.0)) + upsampleCenter = globalShift - (upsampleFactor * xyShift) + + conj_input = imageCorr.conj() + im_up = dftUpsample_torch(conj_input, upsampleFactor, upsampleCenter) + imageCorrUpsample = im_up.conj() + + batch, _, out_w = imageCorrUpsample.real.shape + flat_idx = torch.argmax(imageCorrUpsample.real.reshape(batch, -1), dim=1) + r = flat_idx // out_w + c = flat_idx % out_w + + padded = F.pad(imageCorrUpsample.real, (1, 1, 1, 1), mode="circular") + batch_inds = torch.arange(batch, device=imageCorr.device) + + center = padded[batch_inds, r + 1, c + 1] + top = padded[batch_inds, r, c + 1] + bottom = padded[batch_inds, r + 2, c + 1] + left = padded[batch_inds, r + 1, c] + right = padded[batch_inds, r + 1, c + 2] + + denom_x = 4.0 * center - 2.0 * bottom - 2.0 * top + denom_y = 4.0 * center - 2.0 * right - 2.0 * left + dx = torch.where(denom_x != 0, (bottom - top) / denom_x, torch.zeros_like(denom_x)) + dy = torch.where(denom_y != 0, (right - left) / denom_y, torch.zeros_like(denom_y)) + + xySubShift = torch.stack([r, c], dim=-1).to(dtype=xyShift.dtype) - globalShift + xyShift = xyShift + (xySubShift + torch.stack([dx, dy], dim=-1)) / float(upsampleFactor) + + return xyShift[0] if squeeze_output else xyShift + + +def dftUpsample_torch( + imageCorr: torch.Tensor, + upsampleFactor: int, + xyShift: torch.Tensor, +) -> torch.Tensor: + """ + Matrix-multiply DFT upsampling for a single correlation image or a batch. + """ + squeeze_output = imageCorr.ndim == 2 + if squeeze_output: + imageCorr = imageCorr.unsqueeze(0) + if xyShift.ndim == 1: + xyShift = xyShift.unsqueeze(0) + + if imageCorr.ndim != 3 or xyShift.ndim != 2: + raise ValueError("imageCorr must have shape (M, N) or (B, M, N), and xyShift must match") + if imageCorr.shape[0] != xyShift.shape[0]: + raise ValueError("imageCorr and xyShift batch dimensions must match") + + device = imageCorr.device + _, M, N = imageCorr.shape + pixelRadius = 1.5 + numRow = int(math.ceil(pixelRadius * upsampleFactor)) + numCol = numRow + + col_freq = torch.fft.ifftshift(torch.arange(N, device=device)) - math.floor(N / 2) + row_freq = torch.fft.ifftshift(torch.arange(M, device=device)) - math.floor(M / 2) + + col_coords = ( + torch.arange(numCol, device=device, dtype=torch.get_default_dtype())[None, :] + - (xyShift[:, 1:2]) + ) + row_coords = ( + torch.arange(numRow, device=device, dtype=torch.get_default_dtype())[None, :] + - (xyShift[:, 0:1]) + ) + + factor_col = -2j * math.pi / (N * float(upsampleFactor)) + colKern = torch.exp(factor_col * (col_freq[None, :, None] * col_coords[:, None, :])).to( + imageCorr.dtype + ) + + factor_row = -2j * math.pi / (M * float(upsampleFactor)) + rowKern = torch.exp(factor_row * (row_coords[:, :, None] * row_freq[None, None, :])).to( + imageCorr.dtype + ) + + imageUpsample = torch.matmul(torch.matmul(rowKern, imageCorr), colKern) + + result = imageUpsample.real + return result[0] if squeeze_output else result + + def fit_surface_lstsq(img, mode="linear"): """ Fits an image with a linear or quadratic function @@ -2085,12 +2329,12 @@ def dscan_correct( plot_aligned: bool = True, edge_blend: float = 2.0, device="cpu", - method="cross_correlation", + method="autocorrelation", fit_shifts=True, mode="linear", ): """ - Align diffraction patterns using cross-correlation. + Align diffraction patterns using autocorrelation. Parameters ---------- @@ -2163,22 +2407,23 @@ def dscan_correct( shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) - if method == "autocorrelation": - for h_rs in tqdm(range(H_rs), desc=f"Iteration {iteration + 1}/{iterations}"): - for w_rs in range(W_rs): - dp = shifted_dps[h_rs, w_rs] - G = torch.fft.fft2(w * dp) - - G_flipped = torch.conj(G) - - shift = cross_correlation_shift_torch( - G, G_flipped, upsample_factor=upsample_factor, fft_input=True + if method == "autocorrelation": + # Vectorize over the scan grid by flattening (H_rs, W_rs) into a batch dimension. + dp_batch = (w * shifted_dps).reshape(H_rs * W_rs, H_dp, W_dp) + G = torch.fft.fft2(dp_batch, dim=(-2, -1)) + G_flipped = torch.conj(G) + + shifts = ( + -cross_correlation_shift_torch( + G, + G_flipped, + upsample_factor=upsample_factor, + fft_input=True, ) - shift = shift / 2.0 # peak is at 2x the true offset - - diffraction_shifts[h_rs, w_rs] = shift + / 2.0 + ) - G_ref_final = G_ref.clone() + diffraction_shifts[:, :, :] = shifts.reshape(H_rs, W_rs, 2) if fit_shifts: diffraction_shifts_1, _ = fit_surface_lstsq(diffraction_shifts[:, :, 0], mode=mode) @@ -2186,17 +2431,23 @@ def dscan_correct( diffraction_shifts_old = diffraction_shifts.clone() diffraction_shifts = torch.stack((diffraction_shifts_1, diffraction_shifts_2), dim=2) - # Recompute fitted shifts - for h_rs in tqdm(range(H_rs), desc="Applying fitted shifts"): - for w_rs in range(W_rs): - dp = shifted_dps[h_rs, w_rs] # <-- Also read from shifted_dps here - G = torch.fft.fft2(w * dp) - shift = diffraction_shifts[h_rs, w_rs] - - phase_ramp = torch.exp(-1j * torch.pi * (kr * shift[0] + kc * shift[1])) - G_shift = G * phase_ramp - - shifted_dps[h_rs, w_rs, :, :] = torch.fft.ifft2(G_shift).real + # Recompute fitted shifts in one batched pass over all scan positions. + dp_batch = (w * shifted_dps).reshape(H_rs * W_rs, H_dp, W_dp) + G_batch = torch.fft.fft2(dp_batch, dim=(-2, -1)) + + shifts_batch = diffraction_shifts.reshape(H_rs * W_rs, 2) + phase_ramp = torch.exp( + -1j + * torch.pi + * ( + kr.unsqueeze(0) * shifts_batch[:, 0][:, None, None] + + kc.unsqueeze(0) * shifts_batch[:, 1][:, None, None] + ) + ) + G_shift = G_batch * phase_ramp + shifted_dps[:, :, :, :] = torch.fft.ifft2(G_shift, dim=(-2, -1)).real.reshape( + H_rs, W_rs, H_dp, W_dp + ) if plot_aligned: if fit_shifts: @@ -2218,8 +2469,8 @@ def dscan_correct( ["Shifts y", "Fit y", "Residual y"], ], cmap="RdBu_r", - vmax=3, - vmin=-3, + # vmax=3, + # vmin=-3, ) dp_mean_before = dataset.mean(dim=(0, 1)) @@ -2232,4 +2483,4 @@ def dscan_correct( vmax=0.75, ) - return diffraction_shifts, shifted_dps, G_ref_final + return diffraction_shifts, shifted_dps From 140c56300dbdaf26aa81b14b921e620b107c28e6 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Mon, 1 Jun 2026 10:24:17 -0700 Subject: [PATCH 136/140] MAPED direct fitting descan correction implemented. --- src/quantem/core/io/__init__.py | 15 ++- src/quantem/core/io/file_readers.py | 94 ++++++++++++++- src/quantem/diffraction/maped.py | 174 +++++++++++++++++++++------- 3 files changed, 232 insertions(+), 51 deletions(-) diff --git a/src/quantem/core/io/__init__.py b/src/quantem/core/io/__init__.py index 2780eae4..6b1085d9 100644 --- a/src/quantem/core/io/__init__.py +++ b/src/quantem/core/io/__init__.py @@ -1,8 +1,13 @@ -from quantem.core.io.file_readers import read_2d as read_2d -from quantem.core.io.file_readers import read_4dstem as read_4dstem -from quantem.core.io.file_readers import ( - read_emdfile_to_4dstem as read_emdfile_to_4dstem, -) from quantem.core.io.serialize import AutoSerialize as AutoSerialize from quantem.core.io.serialize import load as load from quantem.core.io.serialize import print_file as print_file + +_LAZY = {"read_2d", "read_4dstem", "read_emdfile_to_4dstem"} + + +def __getattr__(name: str): + if name in _LAZY: + from quantem.core.io import file_readers + + return getattr(file_readers, name) + raise AttributeError(f"module {__name__!r} has no attribute {name!r}") diff --git a/src/quantem/core/io/file_readers.py b/src/quantem/core/io/file_readers.py index 5267c0fc..bcf6585a 100644 --- a/src/quantem/core/io/file_readers.py +++ b/src/quantem/core/io/file_readers.py @@ -5,10 +5,10 @@ import h5py -from quantem.core.datastructures import Dataset as Dataset -from quantem.core.datastructures import Dataset2d as Dataset2d -from quantem.core.datastructures import Dataset3d as Dataset3d -from quantem.core.datastructures import Dataset4dstem as Dataset4dstem +from quantem.core.datastructures.dataset import Dataset as Dataset +from quantem.core.datastructures.dataset2d import Dataset2d as Dataset2d +from quantem.core.datastructures.dataset3d import Dataset3d as Dataset3d +from quantem.core.datastructures.dataset4dstem import Dataset4dstem as Dataset4dstem def read_4dstem( @@ -37,6 +37,92 @@ def read_4dstem( -------- Dataset4dstem """ + + def _reshape_3d_to_4d( + imported_data: dict, + *, + dataset_index_local: int | None, + scan_length_local: int, + scan_axis_local: int, + transpose_scan_axes_local: bool, + ) -> dict: + data = imported_data["data"] + if data.ndim != 3: + raise ValueError( + f"Expected 3D data to reshape, got ndim={data.ndim} with shape {data.shape}" + ) + + if scan_axis_local not in (0, 1): + raise ValueError(f"scan_axis must be 0 or 1, got {scan_axis_local}") + + # Move scan axis to front so it becomes the frame axis + if scan_axis_local != 0: + data = np.moveaxis(data, scan_axis_local, 0) + + n_frames, ny, nx = data.shape + + if scan_length_local <= 0: + raise ValueError(f"scan_length must be positive, got {scan_length_local}") + if n_frames % scan_length_local != 0: + raise ValueError( + f"scan_length={scan_length_local} is not compatible with n_frames={n_frames}; " + f"n_frames % scan_length = {n_frames % scan_length_local}" + ) + + scan_y = n_frames // scan_length_local + scan_x = scan_length_local + + data_4d = data.reshape(scan_y, scan_x, ny, nx) + + if transpose_scan_axes_local: + data_4d = np.transpose(data_4d, (1, 0, 2, 3)) + scan_y, scan_x = scan_x, scan_y + + old_axes = imported_data.get("axes", None) + if old_axes is None or len(old_axes) != 3: + raise ValueError( + f"Expected 3 axes for 3D data when reshaping to 4D; got axes={old_axes}" + ) + + ax_scan_y = { + "scale": 1.0, + "offset": 0.0, + "units": "pixels", + "name": "scan_y", + } + ax_scan_x = { + "scale": 1.0, + "offset": 0.0, + "units": "pixels", + "name": "scan_x", + } + + ax_qy = dict(old_axes[1]) + ax_qx = dict(old_axes[2]) + + imported_data_4d = imported_data.copy() + imported_data_4d["data"] = data_4d + imported_data_4d["axes"] = [ax_scan_y, ax_scan_x, ax_qy, ax_qx] + + original_shape = imported_data["data"].shape + new_shape = data_4d.shape + if dataset_index_local is not None: + print( + f"Using 3D dataset {dataset_index_local} with shape {original_shape} " + f"interpreted as 4D with shape={new_shape} " + f"(scan_axis={scan_axis_local}, scan_length={scan_length_local}, " + f"transpose_scan_axes={transpose_scan_axes_local})." + ) + else: + print( + f"Using 3D dataset with shape {original_shape} " + f"interpreted as 4D with shape={new_shape} " + f"(scan_axis={scan_axis_local}, scan_length={scan_length_local}, " + f"transpose_scan_axes={transpose_scan_axes_local})." + ) + + return imported_data_4d + if file_type is None: file_type = Path(file_path).suffix.lower().lstrip(".") diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index aa2dfe83..93409ba2 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -14,6 +14,7 @@ from scipy.signal.windows import tukey from tqdm import tqdm +from quantem.core import config from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift @@ -827,8 +828,8 @@ class MAPEDTorch(AutoSerialize): def __init__( self, datasets: list[torch.Tensor], - device: str | Any, dtype: str | Any, + device: str | int | None = None, _token: object | None = None, ): if _token is not self._token: @@ -839,6 +840,19 @@ def __init__( self.device = device self.dtype = dtype + @property + def device(self) -> str: + if hasattr(self, "_device"): + return self._device + return config.get_device() + + @device.setter + def device(self, device: str | int | None) -> None: + if device is not None: + dev, _id = config.validate_device(device) + self._device = dev + # if None, leave unset so the property falls back to config.get_device() + @classmethod def from_datasets(cls, datasets: Sequence[torch.Tensor]) -> MAPED: """ @@ -864,13 +878,13 @@ def from_datasets(cls, datasets: Sequence[torch.Tensor]) -> MAPED: ) ds_list.append(d) - dtypes = np.array([dataset.dtype for dataset in datasets]) - devices = np.array([dataset.device for dataset in datasets]) + dtypes = [dataset.dtype for dataset in datasets] + devices = [str(dataset.device) for dataset in datasets] # check that all datasets have the same dtype and device - if not np.all(dtypes == dtypes[0]): + if len(set(str(d) for d in dtypes)) > 1: raise TypeError("All datasets need to have the same type") - if not np.all(devices == devices[0]): + if len(set(devices)) > 1: raise TypeError("All datasets need to have the same device") if not ds_list: @@ -1042,10 +1056,11 @@ def dscan_align( iterations: int, upsample_factor: int = 100, method: str = "autocorrelation", - plot_aligned: bool = True, + plot: bool = True, edge_blend: float = 2.0, fit_shifts: bool = True, mode: str = "linear", + batch_size: int | None = None, ): for i, dataset in enumerate(self.datasets): _, aligned_dataset = dscan_correct( @@ -1053,11 +1068,12 @@ def dscan_align( iterations, method=method, upsample_factor=upsample_factor, - plot_aligned=plot_aligned, + plot=plot, edge_blend=edge_blend, device=self.device, fit_shifts=fit_shifts, mode=mode, + batch_size=batch_size, ) self.datasets[i] = aligned_dataset @@ -1294,7 +1310,7 @@ def real_space_align( base_pad = torch.zeros((n, Hp, Wp), dtype=torch.float32, device=self.device) for i in range(n): - im0 = self.im_bf[i] + im0 = self.im_bf[i].float() if edge_filter: pad_symmetric = wx.shape[-1] // 2 @@ -1945,7 +1961,7 @@ def shift_images_torch( if not blend: # simple shift per-image without padding/blending — keep original behavior - imgs = images.unsqueeze(1) + imgs = images.float().unsqueeze(1) grid_y, grid_x = torch.meshgrid( torch.linspace(-1, 1, H, device=images.device), torch.linspace(-1, 1, W, device=images.device), @@ -2326,12 +2342,13 @@ def dscan_correct( dataset, iterations, upsample_factor: int = 100, - plot_aligned: bool = True, + plot: bool = True, edge_blend: float = 2.0, device="cpu", method="autocorrelation", fit_shifts=True, mode="linear", + batch_size: int | None = None, ): """ Align diffraction patterns using autocorrelation. @@ -2344,7 +2361,7 @@ def dscan_correct( Number of refinement iterations upsample_factor : int Upsampling factor for sub-pixel accuracy - plot_aligned : bool + plot : bool Whether to plot results after each iteration edge_blend : float Edge blending parameter for Tukey window @@ -2365,6 +2382,9 @@ def dscan_correct( reference (torch.Tensor). """ H_rs, W_rs, H_dp, W_dp = dataset.shape + n_pos = H_rs * W_rs + if batch_size is None: + batch_size = max(1, min(n_pos, 256)) w = ( tukey_torch( @@ -2408,22 +2428,88 @@ def dscan_correct( G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) if method == "autocorrelation": - # Vectorize over the scan grid by flattening (H_rs, W_rs) into a batch dimension. - dp_batch = (w * shifted_dps).reshape(H_rs * W_rs, H_dp, W_dp) - G = torch.fft.fft2(dp_batch, dim=(-2, -1)) - G_flipped = torch.conj(G) - - shifts = ( - -cross_correlation_shift_torch( - G, - G_flipped, - upsample_factor=upsample_factor, - fft_input=True, + shifts_flat = torch.zeros((n_pos, 2), device=device, dtype=torch.float32) + shifted_dps_flat = shifted_dps.reshape(n_pos, H_dp, W_dp) + + for batch_start in tqdm( + range(0, n_pos, batch_size), + desc=f"Iteration {iteration + 1}/{iterations} (autocorrelation)", + ): + batch_end = min(batch_start + batch_size, n_pos) + dp_b = w * shifted_dps_flat[batch_start:batch_end] + G_b = torch.fft.fft2(dp_b, dim=(-2, -1)) + G_flipped = torch.conj(G_b) + shifts_flat[batch_start:batch_end] = ( + -cross_correlation_shift_torch( + G_b, + G_flipped, + upsample_factor=upsample_factor, + fft_input=True, + ) + / 2.0 ) - / 2.0 - ) + del dp_b, G_b, G_flipped + torch.cuda.empty_cache() if torch.cuda.is_available() else None + + diffraction_shifts[:, :, :] = shifts_flat.reshape(H_rs, W_rs, 2) + + if method == "direct_fitting": + centers = torch.zeros((n_pos, 2), device=device, dtype=torch.float32) + shifted_dps_flat = shifted_dps.reshape(n_pos, H_dp, W_dp) + + for batch_start in tqdm( + range(0, n_pos, batch_size), + desc=f"Iteration {iteration + 1}/{iterations} (direct fitting)", + ): + batch_end = min(batch_start + batch_size, n_pos) + dp_b = shifted_dps_flat[batch_start:batch_end].float() + B = dp_b.shape[0] + batch_idx = torch.arange(B, device=device) + + # argmax: integer center estimate + flat_idx = torch.argmax(dp_b.reshape(B, -1), dim=1) + row_peak = flat_idx // W_dp + col_peak = flat_idx % W_dp + + # log-parabolic sub-pixel refinement — row direction + row_safe = row_peak.clamp(1, H_dp - 2) + vr_m = dp_b[batch_idx, row_safe - 1, col_peak].clamp(min=1e-6).log() + vr_0 = dp_b[batch_idx, row_safe, col_peak].clamp(min=1e-6).log() + vr_p = dp_b[batch_idx, row_safe + 1, col_peak].clamp(min=1e-6).log() + denom_r = vr_m + vr_p - 2.0 * vr_0 + dr = torch.where( + (denom_r < -1e-6) & (row_peak > 0) & (row_peak < H_dp - 1), + ((vr_m - vr_p) / (2.0 * denom_r)).clamp(-1.0, 1.0), + torch.zeros(B, device=device), + ) + + # log-parabolic sub-pixel refinement — col direction + col_safe = col_peak.clamp(1, W_dp - 2) + vc_m = dp_b[batch_idx, row_peak, col_safe - 1].clamp(min=1e-6).log() + vc_0 = dp_b[batch_idx, row_peak, col_safe].clamp(min=1e-6).log() + vc_p = dp_b[batch_idx, row_peak, col_safe + 1].clamp(min=1e-6).log() + denom_c = vc_m + vc_p - 2.0 * vc_0 + dc = torch.where( + (denom_c < -1e-6) & (col_peak > 0) & (col_peak < W_dp - 1), + ((vc_m - vc_p) / (2.0 * denom_c)).clamp(-1.0, 1.0), + torch.zeros(B, device=device), + ) + + centers[batch_start:batch_end, 0] = row_peak.float() + dr + centers[batch_start:batch_end, 1] = col_peak.float() + dc + + del dp_b, flat_idx, row_peak, col_peak, batch_idx + del vr_m, vr_0, vr_p, vc_m, vc_0, vc_p, dr, dc + torch.cuda.empty_cache() if torch.cuda.is_available() else None + + # fit a plane to centers across the real-space scan grid + centers_2d = centers.reshape(H_rs, W_rs, 2) + centers_fit_r, _ = fit_surface_lstsq(centers_2d[:, :, 0], mode="linear") + centers_fit_c, _ = fit_surface_lstsq(centers_2d[:, :, 1], mode="linear") - diffraction_shifts[:, :, :] = shifts.reshape(H_rs, W_rs, 2) + # shifts = mean_center - fitted_center: moves each DP toward the global mean + diffraction_shifts[:, :, 0] = H_dp / 2 - centers_fit_r + diffraction_shifts[:, :, 1] = W_dp / 2 - centers_fit_c if fit_shifts: diffraction_shifts_1, _ = fit_surface_lstsq(diffraction_shifts[:, :, 0], mode=mode) @@ -2431,25 +2517,29 @@ def dscan_correct( diffraction_shifts_old = diffraction_shifts.clone() diffraction_shifts = torch.stack((diffraction_shifts_1, diffraction_shifts_2), dim=2) - # Recompute fitted shifts in one batched pass over all scan positions. - dp_batch = (w * shifted_dps).reshape(H_rs * W_rs, H_dp, W_dp) - G_batch = torch.fft.fft2(dp_batch, dim=(-2, -1)) - - shifts_batch = diffraction_shifts.reshape(H_rs * W_rs, 2) - phase_ramp = torch.exp( - -1j - * torch.pi - * ( - kr.unsqueeze(0) * shifts_batch[:, 0][:, None, None] - + kc.unsqueeze(0) * shifts_batch[:, 1][:, None, None] + # Apply fitted shifts in batches over all scan positions. + shifted_dps_flat = shifted_dps.reshape(n_pos, H_dp, W_dp) + shifts_flat = diffraction_shifts.reshape(n_pos, 2) + + for batch_start in range(0, n_pos, batch_size): + batch_end = min(batch_start + batch_size, n_pos) + G_b = torch.fft.fft2(w * shifted_dps_flat[batch_start:batch_end], dim=(-2, -1)) + s_b = shifts_flat[batch_start:batch_end] + phase_ramp = torch.exp( + -1j + * torch.pi + * ( + kr.unsqueeze(0) * s_b[:, 0][:, None, None] + + kc.unsqueeze(0) * s_b[:, 1][:, None, None] + ) ) - ) - G_shift = G_batch * phase_ramp - shifted_dps[:, :, :, :] = torch.fft.ifft2(G_shift, dim=(-2, -1)).real.reshape( - H_rs, W_rs, H_dp, W_dp - ) + shifted_dps_flat[batch_start:batch_end] = torch.fft.ifft2( + G_b * phase_ramp, dim=(-2, -1) + ).real + del G_b, s_b, phase_ramp + torch.cuda.empty_cache() if torch.cuda.is_available() else None - if plot_aligned: + if plot: if fit_shifts: show_2d( [ From 05f6b011f62d6747c55ff22287bbb5f7b1ec7373 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Tue, 2 Jun 2026 11:49:10 -0700 Subject: [PATCH 137/140] Revert "MAPED direct fitting descan correction implemented." This reverts commit 140c56300dbdaf26aa81b14b921e620b107c28e6. --- src/quantem/core/io/__init__.py | 15 +-- src/quantem/core/io/file_readers.py | 94 +-------------- src/quantem/diffraction/maped.py | 174 +++++++--------------------- 3 files changed, 51 insertions(+), 232 deletions(-) diff --git a/src/quantem/core/io/__init__.py b/src/quantem/core/io/__init__.py index 6b1085d9..2780eae4 100644 --- a/src/quantem/core/io/__init__.py +++ b/src/quantem/core/io/__init__.py @@ -1,13 +1,8 @@ +from quantem.core.io.file_readers import read_2d as read_2d +from quantem.core.io.file_readers import read_4dstem as read_4dstem +from quantem.core.io.file_readers import ( + read_emdfile_to_4dstem as read_emdfile_to_4dstem, +) from quantem.core.io.serialize import AutoSerialize as AutoSerialize from quantem.core.io.serialize import load as load from quantem.core.io.serialize import print_file as print_file - -_LAZY = {"read_2d", "read_4dstem", "read_emdfile_to_4dstem"} - - -def __getattr__(name: str): - if name in _LAZY: - from quantem.core.io import file_readers - - return getattr(file_readers, name) - raise AttributeError(f"module {__name__!r} has no attribute {name!r}") diff --git a/src/quantem/core/io/file_readers.py b/src/quantem/core/io/file_readers.py index bcf6585a..5267c0fc 100644 --- a/src/quantem/core/io/file_readers.py +++ b/src/quantem/core/io/file_readers.py @@ -5,10 +5,10 @@ import h5py -from quantem.core.datastructures.dataset import Dataset as Dataset -from quantem.core.datastructures.dataset2d import Dataset2d as Dataset2d -from quantem.core.datastructures.dataset3d import Dataset3d as Dataset3d -from quantem.core.datastructures.dataset4dstem import Dataset4dstem as Dataset4dstem +from quantem.core.datastructures import Dataset as Dataset +from quantem.core.datastructures import Dataset2d as Dataset2d +from quantem.core.datastructures import Dataset3d as Dataset3d +from quantem.core.datastructures import Dataset4dstem as Dataset4dstem def read_4dstem( @@ -37,92 +37,6 @@ def read_4dstem( -------- Dataset4dstem """ - - def _reshape_3d_to_4d( - imported_data: dict, - *, - dataset_index_local: int | None, - scan_length_local: int, - scan_axis_local: int, - transpose_scan_axes_local: bool, - ) -> dict: - data = imported_data["data"] - if data.ndim != 3: - raise ValueError( - f"Expected 3D data to reshape, got ndim={data.ndim} with shape {data.shape}" - ) - - if scan_axis_local not in (0, 1): - raise ValueError(f"scan_axis must be 0 or 1, got {scan_axis_local}") - - # Move scan axis to front so it becomes the frame axis - if scan_axis_local != 0: - data = np.moveaxis(data, scan_axis_local, 0) - - n_frames, ny, nx = data.shape - - if scan_length_local <= 0: - raise ValueError(f"scan_length must be positive, got {scan_length_local}") - if n_frames % scan_length_local != 0: - raise ValueError( - f"scan_length={scan_length_local} is not compatible with n_frames={n_frames}; " - f"n_frames % scan_length = {n_frames % scan_length_local}" - ) - - scan_y = n_frames // scan_length_local - scan_x = scan_length_local - - data_4d = data.reshape(scan_y, scan_x, ny, nx) - - if transpose_scan_axes_local: - data_4d = np.transpose(data_4d, (1, 0, 2, 3)) - scan_y, scan_x = scan_x, scan_y - - old_axes = imported_data.get("axes", None) - if old_axes is None or len(old_axes) != 3: - raise ValueError( - f"Expected 3 axes for 3D data when reshaping to 4D; got axes={old_axes}" - ) - - ax_scan_y = { - "scale": 1.0, - "offset": 0.0, - "units": "pixels", - "name": "scan_y", - } - ax_scan_x = { - "scale": 1.0, - "offset": 0.0, - "units": "pixels", - "name": "scan_x", - } - - ax_qy = dict(old_axes[1]) - ax_qx = dict(old_axes[2]) - - imported_data_4d = imported_data.copy() - imported_data_4d["data"] = data_4d - imported_data_4d["axes"] = [ax_scan_y, ax_scan_x, ax_qy, ax_qx] - - original_shape = imported_data["data"].shape - new_shape = data_4d.shape - if dataset_index_local is not None: - print( - f"Using 3D dataset {dataset_index_local} with shape {original_shape} " - f"interpreted as 4D with shape={new_shape} " - f"(scan_axis={scan_axis_local}, scan_length={scan_length_local}, " - f"transpose_scan_axes={transpose_scan_axes_local})." - ) - else: - print( - f"Using 3D dataset with shape {original_shape} " - f"interpreted as 4D with shape={new_shape} " - f"(scan_axis={scan_axis_local}, scan_length={scan_length_local}, " - f"transpose_scan_axes={transpose_scan_axes_local})." - ) - - return imported_data_4d - if file_type is None: file_type = Path(file_path).suffix.lower().lstrip(".") diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 93409ba2..aa2dfe83 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -14,7 +14,6 @@ from scipy.signal.windows import tukey from tqdm import tqdm -from quantem.core import config from quantem.core.datastructures.dataset4dstem import Dataset4dstem from quantem.core.io.serialize import AutoSerialize from quantem.core.utils.imaging_utils import weighted_cross_correlation_shift @@ -828,8 +827,8 @@ class MAPEDTorch(AutoSerialize): def __init__( self, datasets: list[torch.Tensor], + device: str | Any, dtype: str | Any, - device: str | int | None = None, _token: object | None = None, ): if _token is not self._token: @@ -840,19 +839,6 @@ def __init__( self.device = device self.dtype = dtype - @property - def device(self) -> str: - if hasattr(self, "_device"): - return self._device - return config.get_device() - - @device.setter - def device(self, device: str | int | None) -> None: - if device is not None: - dev, _id = config.validate_device(device) - self._device = dev - # if None, leave unset so the property falls back to config.get_device() - @classmethod def from_datasets(cls, datasets: Sequence[torch.Tensor]) -> MAPED: """ @@ -878,13 +864,13 @@ def from_datasets(cls, datasets: Sequence[torch.Tensor]) -> MAPED: ) ds_list.append(d) - dtypes = [dataset.dtype for dataset in datasets] - devices = [str(dataset.device) for dataset in datasets] + dtypes = np.array([dataset.dtype for dataset in datasets]) + devices = np.array([dataset.device for dataset in datasets]) # check that all datasets have the same dtype and device - if len(set(str(d) for d in dtypes)) > 1: + if not np.all(dtypes == dtypes[0]): raise TypeError("All datasets need to have the same type") - if len(set(devices)) > 1: + if not np.all(devices == devices[0]): raise TypeError("All datasets need to have the same device") if not ds_list: @@ -1056,11 +1042,10 @@ def dscan_align( iterations: int, upsample_factor: int = 100, method: str = "autocorrelation", - plot: bool = True, + plot_aligned: bool = True, edge_blend: float = 2.0, fit_shifts: bool = True, mode: str = "linear", - batch_size: int | None = None, ): for i, dataset in enumerate(self.datasets): _, aligned_dataset = dscan_correct( @@ -1068,12 +1053,11 @@ def dscan_align( iterations, method=method, upsample_factor=upsample_factor, - plot=plot, + plot_aligned=plot_aligned, edge_blend=edge_blend, device=self.device, fit_shifts=fit_shifts, mode=mode, - batch_size=batch_size, ) self.datasets[i] = aligned_dataset @@ -1310,7 +1294,7 @@ def real_space_align( base_pad = torch.zeros((n, Hp, Wp), dtype=torch.float32, device=self.device) for i in range(n): - im0 = self.im_bf[i].float() + im0 = self.im_bf[i] if edge_filter: pad_symmetric = wx.shape[-1] // 2 @@ -1961,7 +1945,7 @@ def shift_images_torch( if not blend: # simple shift per-image without padding/blending — keep original behavior - imgs = images.float().unsqueeze(1) + imgs = images.unsqueeze(1) grid_y, grid_x = torch.meshgrid( torch.linspace(-1, 1, H, device=images.device), torch.linspace(-1, 1, W, device=images.device), @@ -2342,13 +2326,12 @@ def dscan_correct( dataset, iterations, upsample_factor: int = 100, - plot: bool = True, + plot_aligned: bool = True, edge_blend: float = 2.0, device="cpu", method="autocorrelation", fit_shifts=True, mode="linear", - batch_size: int | None = None, ): """ Align diffraction patterns using autocorrelation. @@ -2361,7 +2344,7 @@ def dscan_correct( Number of refinement iterations upsample_factor : int Upsampling factor for sub-pixel accuracy - plot : bool + plot_aligned : bool Whether to plot results after each iteration edge_blend : float Edge blending parameter for Tukey window @@ -2382,9 +2365,6 @@ def dscan_correct( reference (torch.Tensor). """ H_rs, W_rs, H_dp, W_dp = dataset.shape - n_pos = H_rs * W_rs - if batch_size is None: - batch_size = max(1, min(n_pos, 256)) w = ( tukey_torch( @@ -2428,88 +2408,22 @@ def dscan_correct( G_ref = G_ref * (ind / (ind + 1)) + G_shift / (ind + 1) if method == "autocorrelation": - shifts_flat = torch.zeros((n_pos, 2), device=device, dtype=torch.float32) - shifted_dps_flat = shifted_dps.reshape(n_pos, H_dp, W_dp) - - for batch_start in tqdm( - range(0, n_pos, batch_size), - desc=f"Iteration {iteration + 1}/{iterations} (autocorrelation)", - ): - batch_end = min(batch_start + batch_size, n_pos) - dp_b = w * shifted_dps_flat[batch_start:batch_end] - G_b = torch.fft.fft2(dp_b, dim=(-2, -1)) - G_flipped = torch.conj(G_b) - shifts_flat[batch_start:batch_end] = ( - -cross_correlation_shift_torch( - G_b, - G_flipped, - upsample_factor=upsample_factor, - fft_input=True, - ) - / 2.0 - ) - del dp_b, G_b, G_flipped - torch.cuda.empty_cache() if torch.cuda.is_available() else None - - diffraction_shifts[:, :, :] = shifts_flat.reshape(H_rs, W_rs, 2) - - if method == "direct_fitting": - centers = torch.zeros((n_pos, 2), device=device, dtype=torch.float32) - shifted_dps_flat = shifted_dps.reshape(n_pos, H_dp, W_dp) - - for batch_start in tqdm( - range(0, n_pos, batch_size), - desc=f"Iteration {iteration + 1}/{iterations} (direct fitting)", - ): - batch_end = min(batch_start + batch_size, n_pos) - dp_b = shifted_dps_flat[batch_start:batch_end].float() - B = dp_b.shape[0] - batch_idx = torch.arange(B, device=device) - - # argmax: integer center estimate - flat_idx = torch.argmax(dp_b.reshape(B, -1), dim=1) - row_peak = flat_idx // W_dp - col_peak = flat_idx % W_dp - - # log-parabolic sub-pixel refinement — row direction - row_safe = row_peak.clamp(1, H_dp - 2) - vr_m = dp_b[batch_idx, row_safe - 1, col_peak].clamp(min=1e-6).log() - vr_0 = dp_b[batch_idx, row_safe, col_peak].clamp(min=1e-6).log() - vr_p = dp_b[batch_idx, row_safe + 1, col_peak].clamp(min=1e-6).log() - denom_r = vr_m + vr_p - 2.0 * vr_0 - dr = torch.where( - (denom_r < -1e-6) & (row_peak > 0) & (row_peak < H_dp - 1), - ((vr_m - vr_p) / (2.0 * denom_r)).clamp(-1.0, 1.0), - torch.zeros(B, device=device), - ) - - # log-parabolic sub-pixel refinement — col direction - col_safe = col_peak.clamp(1, W_dp - 2) - vc_m = dp_b[batch_idx, row_peak, col_safe - 1].clamp(min=1e-6).log() - vc_0 = dp_b[batch_idx, row_peak, col_safe].clamp(min=1e-6).log() - vc_p = dp_b[batch_idx, row_peak, col_safe + 1].clamp(min=1e-6).log() - denom_c = vc_m + vc_p - 2.0 * vc_0 - dc = torch.where( - (denom_c < -1e-6) & (col_peak > 0) & (col_peak < W_dp - 1), - ((vc_m - vc_p) / (2.0 * denom_c)).clamp(-1.0, 1.0), - torch.zeros(B, device=device), + # Vectorize over the scan grid by flattening (H_rs, W_rs) into a batch dimension. + dp_batch = (w * shifted_dps).reshape(H_rs * W_rs, H_dp, W_dp) + G = torch.fft.fft2(dp_batch, dim=(-2, -1)) + G_flipped = torch.conj(G) + + shifts = ( + -cross_correlation_shift_torch( + G, + G_flipped, + upsample_factor=upsample_factor, + fft_input=True, ) + / 2.0 + ) - centers[batch_start:batch_end, 0] = row_peak.float() + dr - centers[batch_start:batch_end, 1] = col_peak.float() + dc - - del dp_b, flat_idx, row_peak, col_peak, batch_idx - del vr_m, vr_0, vr_p, vc_m, vc_0, vc_p, dr, dc - torch.cuda.empty_cache() if torch.cuda.is_available() else None - - # fit a plane to centers across the real-space scan grid - centers_2d = centers.reshape(H_rs, W_rs, 2) - centers_fit_r, _ = fit_surface_lstsq(centers_2d[:, :, 0], mode="linear") - centers_fit_c, _ = fit_surface_lstsq(centers_2d[:, :, 1], mode="linear") - - # shifts = mean_center - fitted_center: moves each DP toward the global mean - diffraction_shifts[:, :, 0] = H_dp / 2 - centers_fit_r - diffraction_shifts[:, :, 1] = W_dp / 2 - centers_fit_c + diffraction_shifts[:, :, :] = shifts.reshape(H_rs, W_rs, 2) if fit_shifts: diffraction_shifts_1, _ = fit_surface_lstsq(diffraction_shifts[:, :, 0], mode=mode) @@ -2517,29 +2431,25 @@ def dscan_correct( diffraction_shifts_old = diffraction_shifts.clone() diffraction_shifts = torch.stack((diffraction_shifts_1, diffraction_shifts_2), dim=2) - # Apply fitted shifts in batches over all scan positions. - shifted_dps_flat = shifted_dps.reshape(n_pos, H_dp, W_dp) - shifts_flat = diffraction_shifts.reshape(n_pos, 2) - - for batch_start in range(0, n_pos, batch_size): - batch_end = min(batch_start + batch_size, n_pos) - G_b = torch.fft.fft2(w * shifted_dps_flat[batch_start:batch_end], dim=(-2, -1)) - s_b = shifts_flat[batch_start:batch_end] - phase_ramp = torch.exp( - -1j - * torch.pi - * ( - kr.unsqueeze(0) * s_b[:, 0][:, None, None] - + kc.unsqueeze(0) * s_b[:, 1][:, None, None] - ) + # Recompute fitted shifts in one batched pass over all scan positions. + dp_batch = (w * shifted_dps).reshape(H_rs * W_rs, H_dp, W_dp) + G_batch = torch.fft.fft2(dp_batch, dim=(-2, -1)) + + shifts_batch = diffraction_shifts.reshape(H_rs * W_rs, 2) + phase_ramp = torch.exp( + -1j + * torch.pi + * ( + kr.unsqueeze(0) * shifts_batch[:, 0][:, None, None] + + kc.unsqueeze(0) * shifts_batch[:, 1][:, None, None] ) - shifted_dps_flat[batch_start:batch_end] = torch.fft.ifft2( - G_b * phase_ramp, dim=(-2, -1) - ).real - del G_b, s_b, phase_ramp - torch.cuda.empty_cache() if torch.cuda.is_available() else None + ) + G_shift = G_batch * phase_ramp + shifted_dps[:, :, :, :] = torch.fft.ifft2(G_shift, dim=(-2, -1)).real.reshape( + H_rs, W_rs, H_dp, W_dp + ) - if plot: + if plot_aligned: if fit_shifts: show_2d( [ From ff8ea7070357a7d4624d1c6c2f94a0474ad98b94 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Tue, 2 Jun 2026 14:53:15 -0700 Subject: [PATCH 138/140] Updates the output merged dataset to use the from_tensor initialization to stop forced switch to CPU memory --- src/quantem/diffraction/maped.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quantem/diffraction/maped.py b/src/quantem/diffraction/maped.py index 93409ba2..6c623c0f 100644 --- a/src/quantem/diffraction/maped.py +++ b/src/quantem/diffraction/maped.py @@ -1734,7 +1734,7 @@ def merge_datasets( else: merged_out = merged.to(dtype=dtype_out) - dataset_merged = Dataset4dstem.from_array(array=merged_out.cpu().numpy()) + dataset_merged = Dataset4dstem.from_tensor(tensor=merged_out) dataset_merged.im_bf_merged = self.im_bf_merged dataset_merged.dp_mean_merged = self.dp_mean_merged From d725281575e6d82f99fe561c20f69f7de9f4e239 Mon Sep 17 00:00:00 2001 From: henrygbell Date: Fri, 26 Jun 2026 09:25:04 -0700 Subject: [PATCH 139/140] Making uv.lock a valid lockfile. --- uv.lock | 3719 +++++++++++++++++-------------------------------------- 1 file changed, 1109 insertions(+), 2610 deletions(-) diff --git a/uv.lock b/uv.lock index a414c36d..ba90d574 100644 --- a/uv.lock +++ b/uv.lock @@ -1,5 +1,5 @@ version = 1 -revision = 1 +revision = 3 requires-python = ">=3.11" resolution-markers = [ "python_full_version >= '3.14'", @@ -17,49 +17,36 @@ members = [ name = "absl-py" 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