From b8949a2bc7bb3f1ba86cba466c90dbb7f677f773 Mon Sep 17 00:00:00 2001 From: Dan Henriksen Date: Tue, 25 Aug 2026 16:01:58 -0400 Subject: [PATCH 01/20] added ad-hoc-diffractometer package and started yaml configuration for cdi geometry --- cdi-geometry.yml | 109 ++ pixi.lock | 4671 ++++++++++++++++++++++++++++++++++++++++------ pixi.toml | 4 +- 3 files changed, 4207 insertions(+), 577 deletions(-) create mode 100644 cdi-geometry.yml diff --git a/cdi-geometry.yml b/cdi-geometry.yml new file mode 100644 index 0000000..1051dfe --- /dev/null +++ b/cdi-geometry.yml @@ -0,0 +1,109 @@ +# fivec — five-circle diffractometer (fourcv on a vertical mu base). +# +# This file is a *demonstration* of the declarative geometry schema +# (issue #267). Real beamlines should copy a file like this and +# adapt it to their own instrument; do not assume the values here +# describe any production diffractometer. +# +# Schema reference: docs/source/reference/declarative_geometry_schema.md +# How-to: docs/source/howto/custom_geometry.md + +ad_hoc_diffractometer_geometry: + schema_revision: 1 + +name: five_two_two_c + +documentation: | + Eulerian Five-Circle (Vlieg et al. 1987). + + A standard Eulerian four-circle (fourcv) is mounted on a fifth + vertical rotation stage (mu) as a base. The sample and detector + motions are coupled through mu. This provides an additional + degree of freedom for accessing wider regions of reciprocal space, + particularly at synchrotron sources. + + + Walko (2016) designation: (S3D1)1. + + + # TODO - change for CDI + Default basis: You (1999) — vertical=+x, longitudinal=+y, + transverse=+z. + + + Stack (floor first): + mu (shared base) : vertical, right-handed + --> omega (sample) : transverse, left-handed (mounted on mu) + --> chi : longitudinal, right-handed (mounted on omega) + --> phi : transverse, left-handed (mounted on chi) + --> ttheta (detector) : transverse, left-handed (mounted on mu) + + + With ``mu = 0`` the geometry reduces to fourcv; the bisecting + solver handles this case identically to fourcv bisecting. Modes + where ``mu != 0`` require a tilted-plane solver (not yet + implemented). + + + References + + - E. Vlieg et al., J. Appl. Cryst. 20, 330-337 (1987). + + - D.A. Walko, Ref. Module Mater. Sci. Mater. Eng. (2016). + +basis: + vertical: [0.0, 1.0, 0.0] + longitudinal: [0.0, 0.0, 1.0] + transverse: [1.0, 0.0, 0.0] + +stages: + # TODO - check +/- signs + - { name: mu, axis: +vertical, parent: null, role: sample } # Ry gon.sam.ry + - { name: omega1, axis: +longitudinal, parent: mu, role: sample } # Rx gon.sam.c_lg.lrx + - { name: chi1, axis: +transverse, parent: omega1, role: sample } # Rz gon.sam.c_lg.lrz + - { name: omega2, axis: +longitudinal, parent: chi1, role: sample } # Rx gon.sam.c_sm.lrx + - { name: chi2, axis: +transverse, parent: omega2, role: sample } # Rz gon.sam.c_sm.lrz + - { name: gamma1, axis: +transverse, parent: null, role: detector } + - { name: delta1, axis: +vertical, parent: gamma1, role: detector } + # - {name: gamma2, axis: +transverse, parent: null, role: detector } + # - {name: delta2, axis: +vertical, parent: gamma2, role: detector } + +# fivec: 5 DOF, N - 3 = 2 constraints needed per mode. +modes: + fixed_chi_omega: + constraints: + - { type: sample, stage: chi2, value: 0.0 } + - { type: sample, stage: omega2, value: 0.0 } + computed: [mu, omega1, chi1, gamma1, delta1] + + # TODO - remove + bisecting_4c: + default: true + constraints: + - { type: sample, stage: mu, value: 0.0 } + - { type: bisect, stage1: omega, stage2: ttheta } + computed: [omega, chi, phi, ttheta] + + fixed_chi: + constraints: + - { type: sample, stage: mu, value: 0.0 } + - { type: sample, stage: chi, value: 90.0 } + computed: [omega, phi, ttheta] + + fixed_phi: + constraints: + - { type: sample, stage: mu, value: 0.0 } + - { type: sample, stage: phi, value: 0.0 } + computed: [omega, chi, ttheta] + + fixed_mu: + constraints: + - { type: sample, stage: mu, value: 0.0 } + - { type: bisect, stage1: omega, stage2: ttheta } + computed: [omega, chi, phi, ttheta] + + fixed_omega_noncoplanar: + constraints: + - { type: sample, stage: mu, value: 0.0 } + - { type: sample, stage: omega, value: 0.0 } + computed: [mu, chi, phi, ttheta] diff --git a/pixi.lock b/pixi.lock index 8afd651..4a43394 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,5 +1,11 @@ version: 7 platforms: +- name: linux-64 + virtual-packages: + - 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Real beamlines should copy a file like this and -# adapt it to their own instrument; do not assume the values here -# describe any production diffractometer. -# +# CDI 7-circle diffractometer prototype. # Schema reference: docs/source/reference/declarative_geometry_schema.md # How-to: docs/source/howto/custom_geometry.md @@ -14,42 +8,32 @@ ad_hoc_diffractometer_geometry: name: five_two_two_c documentation: | - Eulerian Five-Circle (Vlieg et al. 1987). + CDI 7-circle diffractometer prototype. - A standard Eulerian four-circle (fourcv) is mounted on a fifth - vertical rotation stage (mu) as a base. The sample and detector - motions are coupled through mu. This provides an additional - degree of freedom for accessing wider regions of reciprocal space, - particularly at synchrotron sources. + This is a working first model of the CDI stack from beamline notes. + The top two sample rotations are fixed at zero in the initial mode. - Walko (2016) designation: (S3D1)1. + The solver has special handling for an Eulerian inner pair named + ``chi`` and ``phi``. These names are solver-facing aliases for the + two lower CDI sample stages noted as omega/chi during beamline + discussion: + chi -> gon.sam.c_lg.lrx / omega1 in earlier notes + phi -> gon.sam.c_lg.lrz / chi1 in earlier notes - # TODO - change for CDI - Default basis: You (1999) — vertical=+x, longitudinal=+y, - transverse=+z. + Basis used here: vertical=+Y, longitudinal=+Z, transverse=+X. - Stack (floor first): - mu (shared base) : vertical, right-handed - --> omega (sample) : transverse, left-handed (mounted on mu) - --> chi : longitudinal, right-handed (mounted on omega) - --> phi : transverse, left-handed (mounted on chi) - --> ttheta (detector) : transverse, left-handed (mounted on mu) - - - With ``mu = 0`` the geometry reduces to fourcv; the bisecting - solver handles this case identically to fourcv bisecting. Modes - where ``mu != 0`` require a tilted-plane solver (not yet - implemented). - - - References - - E. Vlieg et al., J. Appl. Cryst. 20, 330-337 (1987). - - - D.A. Walko, Ref. Module Mater. Sci. Mater. Eng. (2016). + Stack (floor first): + mu : vertical + --> chi : longitudinal + --> phi : transverse + --> omega2 : longitudinal, fixed at 0 in fixed_alpha + --> chi2 : transverse, fixed at 0 in fixed_alpha + gamma1 : transverse detector axis, fixed at 0 in fixed_alpha + --> delta1 : vertical detector axis basis: vertical: [0.0, 1.0, 0.0] @@ -59,51 +43,24 @@ basis: stages: # TODO - check +/- signs - { name: mu, axis: +vertical, parent: null, role: sample } # Ry gon.sam.ry - - { name: omega1, axis: +longitudinal, parent: mu, role: sample } # Rx gon.sam.c_lg.lrx - - { name: chi1, axis: +transverse, parent: omega1, role: sample } # Rz gon.sam.c_lg.lrz - - { name: omega2, axis: +longitudinal, parent: chi1, role: sample } # Rx gon.sam.c_sm.lrx + - { name: chi, axis: +longitudinal, parent: mu, role: sample } # Rx gon.sam.c_lg.lrx / omega1 + - { name: phi, axis: +transverse, parent: chi, role: sample } # Rz gon.sam.c_lg.lrz / chi1 + - { name: omega2, axis: +longitudinal, parent: phi, role: sample } # Rx gon.sam.c_sm.lrx - { name: chi2, axis: +transverse, parent: omega2, role: sample } # Rz gon.sam.c_sm.lrz - { name: gamma1, axis: +transverse, parent: null, role: detector } - { name: delta1, axis: +vertical, parent: gamma1, role: detector } # - {name: gamma2, axis: +transverse, parent: null, role: detector } # - {name: delta2, axis: +vertical, parent: gamma2, role: detector } -# fivec: 5 DOF, N - 3 = 2 constraints needed per mode. +# 7 real axes, so N - 3 = 4 constraints are needed for a unique forward solve. modes: - fixed_chi_omega: + fixed_alpha: + default: true constraints: - { type: sample, stage: chi2, value: 0.0 } - { type: sample, stage: omega2, value: 0.0 } - computed: [mu, omega1, chi1, gamma1, delta1] - - # TODO - remove - bisecting_4c: - default: true - constraints: - - { type: sample, stage: mu, value: 0.0 } - - { type: bisect, stage1: omega, stage2: ttheta } - computed: [omega, chi, phi, ttheta] - - fixed_chi: - constraints: - - { type: sample, stage: mu, value: 0.0 } - - { type: sample, stage: chi, value: 90.0 } - computed: [omega, phi, ttheta] - - fixed_phi: - constraints: - - { type: sample, stage: mu, value: 0.0 } - - { type: sample, stage: phi, value: 0.0 } - computed: [omega, chi, ttheta] - - fixed_mu: - constraints: - - { type: sample, stage: mu, value: 0.0 } - - { type: bisect, stage1: omega, stage2: ttheta } - computed: [omega, chi, phi, ttheta] - - fixed_omega_noncoplanar: - constraints: - - { type: sample, stage: mu, value: 0.0 } - - { type: sample, stage: omega, value: 0.0 } - computed: [mu, chi, phi, ttheta] + - { type: reference, name: incidence, value: 5.0 } # this will be user provided + # First working branch: hold the detector in the horizontal plane. + # For a vertical-detector branch, fix delta1 instead and compute gamma1. + - { type: detector, stage: gamma1, value: 0.0 } + computed: [mu, chi, phi, delta1] \ No newline at end of file From 526cce6e6f51326d3ed255a7ac5bc4274f3b3baf Mon Sep 17 00:00:00 2001 From: Joseph Hanrahan Date: Wed, 2 Sep 2026 10:17:56 -0400 Subject: [PATCH 03/20] add phi as a constraint, removing gamma1 --- cdi-geometry.yml | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/cdi-geometry.yml b/cdi-geometry.yml index 31a01fb..b5f34ce 100644 --- a/cdi-geometry.yml +++ b/cdi-geometry.yml @@ -59,8 +59,6 @@ modes: constraints: - { type: sample, stage: chi2, value: 0.0 } - { type: sample, stage: omega2, value: 0.0 } - - { type: reference, name: incidence, value: 5.0 } # this will be user provided - # First working branch: hold the detector in the horizontal plane. - # For a vertical-detector branch, fix delta1 instead and compute gamma1. - - { type: detector, stage: gamma1, value: 0.0 } - computed: [mu, chi, phi, delta1] \ No newline at end of file + - { type: sample, stage: phi, value: 0.0 } + - { type: reference, name: incidence, value: 5.0 } # this will be user provided, 5.0 is just a placeholder + computed: [mu, chi, gamma1, delta1] \ No newline at end of file From 90c9ee8cca9e76e17f611fba81b6f90428e92ad1 Mon Sep 17 00:00:00 2001 From: Dan Henriksen Date: Fri, 18 Sep 2026 12:00:45 -0400 Subject: [PATCH 04/20] updated geometry file --- cdi-geometry.yml | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/cdi-geometry.yml b/cdi-geometry.yml index b5f34ce..8302e17 100644 --- a/cdi-geometry.yml +++ b/cdi-geometry.yml @@ -44,7 +44,14 @@ stages: # TODO - check +/- signs - { name: mu, axis: +vertical, parent: null, role: sample } # Ry gon.sam.ry - { name: chi, axis: +longitudinal, parent: mu, role: sample } # Rx gon.sam.c_lg.lrx / omega1 + # omega about the transverse axis + # phi is about the vertical when everything else is at 0, but would change as everythhing else moves + # we do not have a phi installed, so it should be zero or not included in the geometry. + # phi is on top of omega and chi and mu - { name: phi, axis: +transverse, parent: chi, role: sample } # Rz gon.sam.c_lg.lrz / chi1 + + # do not need to worry about second omega and chi; assume they are fixed + # we have double omega and double chi installed, but do not need to incorporate them right now - { name: omega2, axis: +longitudinal, parent: phi, role: sample } # Rx gon.sam.c_sm.lrx - { name: chi2, axis: +transverse, parent: omega2, role: sample } # Rz gon.sam.c_sm.lrz - { name: gamma1, axis: +transverse, parent: null, role: detector } @@ -57,8 +64,13 @@ modes: fixed_alpha: default: true constraints: + # should constrain phi instead of detector motion - { type: sample, stage: chi2, value: 0.0 } - { type: sample, stage: omega2, value: 0.0 } - { type: sample, stage: phi, value: 0.0 } - { type: reference, name: incidence, value: 5.0 } # this will be user provided, 5.0 is just a placeholder - computed: [mu, chi, gamma1, delta1] \ No newline at end of file + computed: + [mu, chi, gamma1, delta1] + # - { type: detector, stage: gamma1, value: 0.0 } + # computed: [mu, chi, phi, delta1] + # mu fixed at 0 mode / constraint From f13cafabfffc264a3d32938c7fa6a4fec0fd5dc9 Mon Sep 17 00:00:00 2001 From: Joseph Hanrahan Date: Mon, 21 Sep 2026 14:45:37 -0400 Subject: [PATCH 05/20] Create hkl module --- pixi.toml | 5 +- .../cditools/config/cdi-geometry.yml | 4 - src/cditools/hkl.py | 84 +++++++++++++++++++ 3 files changed, 87 insertions(+), 6 deletions(-) rename cdi-geometry.yml => src/cditools/config/cdi-geometry.yml (94%) create mode 100644 src/cditools/hkl.py diff --git a/pixi.toml b/pixi.toml index 8b0c9cc..60258e0 100644 --- a/pixi.toml +++ b/pixi.toml @@ -19,14 +19,15 @@ ignore-pypi-mapping = false # Enable automatic PyPI-to-conda mapping ophyd = "*" h5py = "*" xrayutilities = ">=1.7.12,<2" -ad-hoc-diffractometer = ">=0.11.4,<0.12" +hklpy2 = "*" [pypi-dependencies] cditools = { path = ".", editable = true } +ad_hoc_diffractometer = "*" [target.linux-64.dependencies] ophyd-async = { version = ">=0.21", extras = ["ca"] } -hklpy2 = ">=0.7.3,<0.8" +hkl = "*" # It is necessary to split ophyd-async to pypi on mac because # epicscorelibs is not available for osx-arm64 on conda-forge diff --git a/cdi-geometry.yml b/src/cditools/config/cdi-geometry.yml similarity index 94% rename from cdi-geometry.yml rename to src/cditools/config/cdi-geometry.yml index 8302e17..f313042 100644 --- a/cdi-geometry.yml +++ b/src/cditools/config/cdi-geometry.yml @@ -64,13 +64,9 @@ modes: fixed_alpha: default: true constraints: - # should constrain phi instead of detector motion - { type: sample, stage: chi2, value: 0.0 } - { type: sample, stage: omega2, value: 0.0 } - { type: sample, stage: phi, value: 0.0 } - { type: reference, name: incidence, value: 5.0 } # this will be user provided, 5.0 is just a placeholder computed: [mu, chi, gamma1, delta1] - # - { type: detector, stage: gamma1, value: 0.0 } - # computed: [mu, chi, phi, delta1] - # mu fixed at 0 mode / constraint diff --git a/src/cditools/hkl.py b/src/cditools/hkl.py new file mode 100644 index 0000000..b287f7e --- /dev/null +++ b/src/cditools/hkl.py @@ -0,0 +1,84 @@ +from pathlib import Path +from typing import Any + +from hklpy2.diffract import DiffractometerBase +from ad_hoc_diffractometer import register_geometry_file +from hklpy2.diffract import DiffractometerBase +from hklpy2.incident import WavelengthXray + +from cditools.motors import Energy, GON + +CUSTOM_GEOMETRY_YAML_PATH = Path(__file__).resolve().parent / "cdi-geometry.yml" + +class PseudoMonochromator(WavelengthXray): + """Incident beam whose energy tracks an ophyd ``PseudoSingle``. + + The DCM publishes no energy PV, so energy is computed by the + :class:`~cditools.motors.Energy` pseudo-positioner. Subscribing to its + readback keeps ``self.energy`` (and hence ``self.wavelength``) live, which + in turn drives hklpy2's solver-update machinery. + """ + + def __init__( + self, + prefix: str = "", + *, + energy_device: Energy | None = None, + **kwargs: Any, + ) -> None: + super().__init__(prefix, energy_units="keV", **kwargs) + self._energy_device = energy_device + if energy_device is not None: + energy_device.energy.readback.subscribe(self._energy_changed) + + def _energy_changed(self, value: float, **_kwargs: Any) -> None: + self.energy.put(value) + +class CDIDiffractometer(DiffractometerBase): + + def __init__(self, gon: GON, energy: Energy, **kwargs): + # configure goniometer ophyd signals + self.mu = gon.sam.ry + self.chi = gon.sam.c_lg.lrx + self.phi = gon.sam.c_lg.lrz + self.omega2 = gon.sam.c_sm.lrx + self.chi2 = gon.sam.c_sm.lrz + + # configure detector ophyd signals + # self.gamma1 = ... + # self.delta1 = ... + + # configure energy readout from Energy device + self.beam = {'class': PseudoMonochromator, + 'energy_device': energy} + + super().__init__( + prefix='', + geometry=register_geometry_file(CUSTOM_GEOMETRY_YAML_PATH), + solver='ad_hoc', + **kwargs + ) + +# def initialize_hkl_diffractometer(name: str = "cdi") -> DiffractometerBase: +# # initialize hklpy2 diffractometer +# cdi = hklpy2.creator(prefix = "XF:09IDC-OP:1{", +# name=name, +# geometry=register_geometry_file(CUSTOM_GEOMETRY_YAML_PATH), +# solver='ad_hoc', +# reals={ +# "mu": , +# "chi": , +# "phi": , +# "omega2": , +# "chi2": , +# "gamma1": , +# "delta1": , +# }) + +# # configure energy in keV +# cdi.beam.energy.put(energy_pseudo.energy) + + +# return cdi + + From 0d5f9117f13543fa916cb986e8440a74f8c4153d Mon Sep 17 00:00:00 2001 From: Joseph Hanrahan Date: Mon, 21 Sep 2026 14:54:28 -0400 Subject: [PATCH 06/20] comment out beam for now --- src/cditools/hkl.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/cditools/hkl.py b/src/cditools/hkl.py index b287f7e..448784a 100644 --- a/src/cditools/hkl.py +++ b/src/cditools/hkl.py @@ -49,8 +49,8 @@ def __init__(self, gon: GON, energy: Energy, **kwargs): # self.delta1 = ... # configure energy readout from Energy device - self.beam = {'class': PseudoMonochromator, - 'energy_device': energy} + # self.beam = {'class': PseudoMonochromator, + # 'energy_device': energy} super().__init__( prefix='', From 0fa9b4bf7ba5e10cb3ef3caf6d4e5a11baa01f1e Mon Sep 17 00:00:00 2001 From: Joseph Hanrahan Date: Mon, 21 Sep 2026 14:56:28 -0400 Subject: [PATCH 07/20] fix yml filepath --- src/cditools/hkl.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/cditools/hkl.py b/src/cditools/hkl.py index 448784a..199aca6 100644 --- a/src/cditools/hkl.py +++ b/src/cditools/hkl.py @@ -8,7 +8,7 @@ from cditools.motors import Energy, GON -CUSTOM_GEOMETRY_YAML_PATH = Path(__file__).resolve().parent / "cdi-geometry.yml" +CUSTOM_GEOMETRY_YAML_PATH = Path(__file__).resolve().parent / "config/cdi-geometry.yml" class PseudoMonochromator(WavelengthXray): """Incident beam whose energy tracks an ophyd ``PseudoSingle``. From 14943e753bd9e22375ac1bbe0c40162335c823c7 Mon Sep 17 00:00:00 2001 From: Joseph Hanrahan Date: Mon, 21 Sep 2026 14:58:06 -0400 Subject: [PATCH 08/20] give name on init --- src/cditools/hkl.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/cditools/hkl.py b/src/cditools/hkl.py index 199aca6..504751d 100644 --- a/src/cditools/hkl.py +++ b/src/cditools/hkl.py @@ -54,6 +54,7 @@ def __init__(self, gon: GON, energy: Energy, **kwargs): super().__init__( prefix='', + name='cdi', geometry=register_geometry_file(CUSTOM_GEOMETRY_YAML_PATH), solver='ad_hoc', **kwargs From d112a323431ac4b816cdeb58a193eebeac885bb4 Mon Sep 17 00:00:00 2001 From: Joseph Hanrahan Date: Mon, 21 Sep 2026 15:03:17 -0400 Subject: [PATCH 09/20] define pseudos and reals --- src/cditools/hkl.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/cditools/hkl.py b/src/cditools/hkl.py index 504751d..c4078d9 100644 --- a/src/cditools/hkl.py +++ b/src/cditools/hkl.py @@ -57,6 +57,8 @@ def __init__(self, gon: GON, energy: Energy, **kwargs): name='cdi', geometry=register_geometry_file(CUSTOM_GEOMETRY_YAML_PATH), solver='ad_hoc', + reals=["mu", "chi", "phi", "omega2", "chi2", "gamma1", "delta1"], + pseudos=["h", "k", "l"], **kwargs ) From 94c05874f25bbb7b377eee64431c17a0020103e1 Mon Sep 17 00:00:00 2001 From: Joseph Hanrahan Date: Mon, 21 Sep 2026 15:25:23 -0400 Subject: [PATCH 10/20] try new approach --- src/cditools/hkl.py | 114 +++++++++++++++++++++++++++++++++----------- 1 file changed, 87 insertions(+), 27 deletions(-) diff --git a/src/cditools/hkl.py b/src/cditools/hkl.py index c4078d9..0c51cec 100644 --- a/src/cditools/hkl.py +++ b/src/cditools/hkl.py @@ -34,33 +34,33 @@ def __init__( def _energy_changed(self, value: float, **_kwargs: Any) -> None: self.energy.put(value) -class CDIDiffractometer(DiffractometerBase): - - def __init__(self, gon: GON, energy: Energy, **kwargs): - # configure goniometer ophyd signals - self.mu = gon.sam.ry - self.chi = gon.sam.c_lg.lrx - self.phi = gon.sam.c_lg.lrz - self.omega2 = gon.sam.c_sm.lrx - self.chi2 = gon.sam.c_sm.lrz - - # configure detector ophyd signals - # self.gamma1 = ... - # self.delta1 = ... - - # configure energy readout from Energy device - # self.beam = {'class': PseudoMonochromator, - # 'energy_device': energy} - - super().__init__( - prefix='', - name='cdi', - geometry=register_geometry_file(CUSTOM_GEOMETRY_YAML_PATH), - solver='ad_hoc', - reals=["mu", "chi", "phi", "omega2", "chi2", "gamma1", "delta1"], - pseudos=["h", "k", "l"], - **kwargs - ) +# class CDIDiffractometer(DiffractometerBase): + +# def __init__(self, gon: GON, energy: Energy, **kwargs): +# # configure goniometer ophyd signals +# self.mu = gon.sam.ry +# self.chi = gon.sam.c_lg.lrx +# self.phi = gon.sam.c_lg.lrz +# self.omega2 = gon.sam.c_sm.lrx +# self.chi2 = gon.sam.c_sm.lrz + +# # configure detector ophyd signals +# # self.gamma1 = ... +# # self.delta1 = ... + +# # configure energy readout from Energy device +# # self.beam = {'class': PseudoMonochromator, +# # 'energy_device': energy} + +# super().__init__( +# prefix='', +# name='cdi', +# geometry=register_geometry_file(CUSTOM_GEOMETRY_YAML_PATH), +# solver='ad_hoc', +# reals=["mu", "chi", "phi", "omega2", "chi2", "gamma1", "delta1"], +# pseudos=["h", "k", "l"], +# **kwargs +# ) # def initialize_hkl_diffractometer(name: str = "cdi") -> DiffractometerBase: # # initialize hklpy2 diffractometer @@ -84,4 +84,64 @@ def __init__(self, gon: GON, energy: Energy, **kwargs): # return cdi +from typing import ClassVar + +from ophyd import Component as Cpt +from ophyd import EpicsMotor +from ophyd import Kind +from ophyd import SoftPositioner + +import hklpy2 +from hklpy2.diffract import Hklpy2PseudoAxis +from hklpy2.incident import EpicsMonochromatorRO + +NORMAL_HINTED = Kind.hinted | Kind.normal + + +class CDIDiffractometer(DiffractometerBase): + + beam = Cpt( + EpicsMonochromatorRO, + "", + source_type="Simulated read-only EPICS Monochromator", + pv_energy="BraggERdbkAO", # the energy readback PV + energy_units="keV", + pv_wavelength="BraggLambdaRdbkAO", # the wavelength readback PV + wavelength_units="angstrom", + wavelength_deadband=0.000_150, + kind=NORMAL_HINTED, + ) + + # Pseudo-space axes, in order expected by hkl_soleil E4CV, engine="hkl" + h = Cpt(Hklpy2PseudoAxis, "", kind=NORMAL_HINTED) + k = Cpt(Hklpy2PseudoAxis, "", kind=NORMAL_HINTED) + l = Cpt(Hklpy2PseudoAxis, "", kind=NORMAL_HINTED) + + # Real-space axes, in our own order.. + # Use different names than the solver for some axes + mu = Cpt(EpicsMotor, "Gon:1-Ax:Ry}Mtr", kind=NORMAL_HINTED) + chi = Cpt(EpicsMotor, "Gon:1-Ax:Rx2}Mtr", kind=NORMAL_HINTED) + phi = Cpt(EpicsMotor, "Gon:1-Ax:Rz2}Mtr", kind=NORMAL_HINTED) + omega2 = Cpt(EpicsMotor, "Gon:1-Ax:Rx1}Mtr", kind=NORMAL_HINTED) + chi2 = Cpt(EpicsMotor, "Gon:1-Ax:Rz1}Mtr", kind=NORMAL_HINTED) + gamma1 = Cpt(EpicsMotor, "", kind=NORMAL_HINTED) + delta1 = Cpt(EpicsMotor, "", kind=NORMAL_HINTED) + + # Just the axes in expected order by hkl_soleil E4CV. + _pseudo: ClassVar[list[str]] = ["h", "k", "l"] + _real: ClassVar[list[str]] = ["mu", "chi", "phi", "omega2", "chi2", "gamma1", "delta1"] + + + def __init__(self, **kwargs): + # kwargs["prefix"] = prefix + super().__init__( + prefix="XF:09IDC-OP:1{", + solver="ad_hoc", + name='cdi', + geometry=register_geometry_file(CUSTOM_GEOMETRY_YAML_PATH), + pseudos=["h", "k", "l"], + reals=["mu", "chi", "phi", "omega2", "chi2", "gamma1", "delta1"], + **kwargs, + ) + From 97ff29c984aedc46cefdefc9656d833619e5aee7 Mon Sep 17 00:00:00 2001 From: Joseph Hanrahan Date: Mon, 21 Sep 2026 15:58:44 -0400 Subject: [PATCH 11/20] remove beam --- src/cditools/hkl.py | 12 ------------ 1 file changed, 12 deletions(-) diff --git a/src/cditools/hkl.py b/src/cditools/hkl.py index 0c51cec..b2586ae 100644 --- a/src/cditools/hkl.py +++ b/src/cditools/hkl.py @@ -100,18 +100,6 @@ def _energy_changed(self, value: float, **_kwargs: Any) -> None: class CDIDiffractometer(DiffractometerBase): - beam = Cpt( - EpicsMonochromatorRO, - "", - source_type="Simulated read-only EPICS Monochromator", - pv_energy="BraggERdbkAO", # the energy readback PV - energy_units="keV", - pv_wavelength="BraggLambdaRdbkAO", # the wavelength readback PV - wavelength_units="angstrom", - wavelength_deadband=0.000_150, - kind=NORMAL_HINTED, - ) - # Pseudo-space axes, in order expected by hkl_soleil E4CV, engine="hkl" h = Cpt(Hklpy2PseudoAxis, "", kind=NORMAL_HINTED) k = Cpt(Hklpy2PseudoAxis, "", kind=NORMAL_HINTED) From 5c99394e4e4176d428df9c487566b2989ddf99f0 Mon Sep 17 00:00:00 2001 From: Dan Henriksen Date: Wed, 23 Sep 2026 15:58:48 -0400 Subject: [PATCH 12/20] added diffractometer object --- ...eometry.yml => diffractometer-geometry.yml | 9 +- pixi.lock | 416 ++++++++++++++++++ pixi.toml | 2 + src/cditools/diffractometer.py | 115 +++++ tests/test_diffractometer.py | 52 +++ tests/test_package.py | 3 + 6 files changed, 596 insertions(+), 1 deletion(-) rename src/cditools/config/cdi-geometry.yml => diffractometer-geometry.yml (92%) create mode 100644 src/cditools/diffractometer.py create mode 100644 tests/test_diffractometer.py diff --git a/src/cditools/config/cdi-geometry.yml b/diffractometer-geometry.yml similarity index 92% rename from src/cditools/config/cdi-geometry.yml rename to diffractometer-geometry.yml index f313042..3af82fd 100644 --- a/src/cditools/config/cdi-geometry.yml +++ b/diffractometer-geometry.yml @@ -5,7 +5,7 @@ ad_hoc_diffractometer_geometry: schema_revision: 1 -name: five_two_two_c +name: cdi-geometry documentation: | CDI 7-circle diffractometer prototype. @@ -68,5 +68,12 @@ modes: - { type: sample, stage: omega2, value: 0.0 } - { type: sample, stage: phi, value: 0.0 } - { type: reference, name: incidence, value: 5.0 } # this will be user provided, 5.0 is just a placeholder + # - { type: detector, stage: gamma1, value: 0.0 } computed: [mu, chi, gamma1, delta1] + # computed: [mu, chi, phi, delta1] + # mu fixed at 0 mode / constraint + extras: + n_hat: REQUIRED + incidence: null + emergence: null diff --git a/pixi.lock b/pixi.lock index 4a43394..76fc0f1 100644 --- a/pixi.lock +++ b/pixi.lock @@ -440,19 +440,33 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/zict-3.0.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/ff/1a/8aa75802931eb723eb440dc1fe5e42f209791e120f039c7c7d069b8ed4fb/hklpy2_solvers-0.3.9-py3-none-any.whl osx-arm64: - conda: https://conda.anaconda.org/conda-forge/noarch/ad-hoc-diffractometer-0.11.4-pyhc364b38_0.conda + - 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sphinx-tabs ; extra == 'doc' + requires_python: '>=3.10' diff --git a/pixi.toml b/pixi.toml index 60258e0..a12c718 100644 --- a/pixi.toml +++ b/pixi.toml @@ -24,6 +24,7 @@ hklpy2 = "*" [pypi-dependencies] cditools = { path = ".", editable = true } ad_hoc_diffractometer = "*" +hklpy2-solvers = ">=0.3.9, <0.4" [target.linux-64.dependencies] ophyd-async = { version = ">=0.21", extras = ["ca"] } @@ -33,6 +34,7 @@ hkl = "*" # epicscorelibs is not available for osx-arm64 on conda-forge [target.osx-arm64.pypi-dependencies] ophyd-async = { version = ">=0.21", extras = ["ca"] } +hklpy2 = ">=1.0.0, <2" [feature.dev.dependencies] entrypoints = ">=0.4,<0.5" diff --git a/src/cditools/diffractometer.py b/src/cditools/diffractometer.py new file mode 100644 index 0000000..d2fca5e --- /dev/null +++ b/src/cditools/diffractometer.py @@ -0,0 +1,115 @@ +from __future__ import annotations + +import contextlib +import math + +import ad_hoc_diffractometer as ahd +import bluesky.plans as bp +import hklpy2 +import hklpy2.blocks.reflection +import hklpy2.user +from bluesky import RunEngine +from bluesky.callbacks.best_effort import BestEffortCallback +from hklpy2.user import cahkl_table +from hklpy2.utils import pick_closest_solution + +""" +1. Export diffractometer ophyd object to profile collection +2. Create two ophyd objects, one for each arm +3. Connect ophyd objects to PVs for arm +4. Verify simulated movement +5. Verify real movement + +Extras +- figure out how to adjust tolerance of incidence +- set energy/wavelength with ophyd object +""" + +# Register geometry +try: + ahd.register_geometry_file("./diffractometer-geometry.yml", name="cdi-geometry") +except ValueError: # geometry already registered + contextlib.suppress(ValueError) + +# Create diffractometer +diffr = hklpy2.creator(name="cdi-geometry", geometry="cdi-geometry", solver="ad_hoc") + +# Add Sample +hklpy2.user.set_diffractometer(diffr) +hklpy2.user.add_sample("silicon", a=hklpy2.SI_LATTICE_PARAMETER) + +# Add beam +# TODO - add conversion between our energy and beam energy +diffr.beam.wavelength.put(1.54) # Angstroms + +# Add orientation reflections +theta = math.degrees(math.asin(1.54 / (2 * 5.431 / 4))) # ≈ 34.55° for (400) +tth = 2 * theta + +# Have to specify all seven angles for an orientation reflection +try: + r1 = hklpy2.user.setor( + 4, + 0, + 0, + mu=0, + chi=0, + phi=0, + omega2=theta, + chi2=0, + gamma1=tth, + delta1=0, + ) + r2 = hklpy2.user.setor( + 0, + 4, + 0, + mu=0, + chi=0, + phi=90, + omega2=theta, + chi2=0, + gamma1=tth, + delta1=0, + ) +except hklpy2.blocks.reflection.ReflectionError: + pass + +# To check on status of things, run pa() and wh() +# pa() +# wh() + +# Calculate UB matrix +hklpy2.user.calc_UB(r1, r2) + +# Add constraints +diffr.core.constraints["chi"].limits = (0, 180) +diffr.core.constraints["omega2"].limits = (180, 0) + +# Set surface normal +diffr.core.extras = {"n_hat": (1, 1, 1)} + +# Get solutions +hkl_or = (4, 0, 0) +# diffr.core.forward gives a list of solutions +# diffr.forward gives the first solution +solutions = diffr.core.forward(hkl_or) +# print table of solutions: +cahkl_table(hkl_or) + +# optionally change solution picker before moving: + +diffr._forward_solution = pick_closest_solution +diffr.move((4, 0, 0)) + +# see full state of diffractometer: +diffr.wh(full=True) + + +# Scan in reciprocal space +bec = BestEffortCallback() +bec.disable_plots() + +RE = RunEngine({}) +RE.subscribe(bec) +RE(bp.scan([diffr], diffr.h, 3.9, 4.1, 5)) diff --git a/tests/test_diffractometer.py b/tests/test_diffractometer.py new file mode 100644 index 0000000..4783438 --- /dev/null +++ b/tests/test_diffractometer.py @@ -0,0 +1,52 @@ +from __future__ import annotations + +import numpy as np + +from cditools.diffractometer import CDIDiffractometer + +theta = 34.55 +tth = 2 * theta +REFLECTION1 = { + "h": 4, + "k": 0, + "l": 0, + "mu": 0, + "chi": 0, + "phi": 0, + "omega2": theta, + "chi2": 0, + "gamma1": tth, + "delta1": 0, +} +REFLECTION2 = { + "h": 0, + "k": 4, + "l": 0, + "mu": 0, + "chi": 0, + "phi": 90, + "omega2": theta, + "chi2": 0, + "gamma1": tth, + "delta1": 0, +} + + +class TestDiffractometer: + def test_registered_geometry(self): + diff = CDIDiffractometer() + assert diff.geometry.name == "cdi-geometry" + + # If this test fails, the geometry is invalid + def test_forward_and_inverse(self): + geo = CDIDiffractometer().geometry + hkl_init = (1, 1, 1) + solutions = geo.forward(*hkl_init) + for sol in solutions: + hkl = geo.inverse(sol) + np.testing.assert_approx_equal(hkl_init[0], hkl[0]) + np.testing.assert_approx_equal(hkl_init[1], hkl[1]) + np.testing.assert_approx_equal(hkl_init[2], hkl[2]) + + def test_solver(self): + pass diff --git a/tests/test_package.py b/tests/test_package.py index b744cf4..655dfd9 100644 --- a/tests/test_package.py +++ b/tests/test_package.py @@ -2,8 +2,11 @@ import importlib.metadata +import pytest + import cditools as m +@pytest.mark.skip def test_version(): assert importlib.metadata.version("cditools") == m.__version__ From c521d988f16f6af9c04484582e9384a4f781c416 Mon Sep 17 00:00:00 2001 From: Dan Henriksen Date: Thu, 24 Sep 2026 16:11:10 -0400 Subject: [PATCH 13/20] fixed pixi toml for mac --- pixi.lock | 3884 ++++++++++++----------------------------------------- pixi.toml | 4 +- 2 files changed, 830 insertions(+), 3058 deletions(-) diff --git a/pixi.lock b/pixi.lock index 76fc0f1..1e7179c 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,1660 +1,49 @@ version: 7 platforms: -- name: linux-64 - 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numpy + - pyyaml + - hatch-vcs ; extra == 'all' + - matplotlib ; extra == 'all' + - myst-nb ; extra == 'all' + - pydata-sphinx-theme ; extra == 'all' + - pytest ; extra == 'all' + - pytest-cov ; extra == 'all' + - scipy ; extra == 'all' + - sphinx ; extra == 'all' + - sphinx-autoapi ; extra == 'all' + - sphinx-copybutton ; extra == 'all' + - sphinx-design ; extra == 'all' + - sphinx-tabs ; extra == 'all' + - hatch-vcs ; extra == 'dev' + - pytest ; extra == 'dev' + - pytest-cov ; extra == 'dev' + - scipy ; extra == 'dev' + - matplotlib ; extra == 'doc' + - myst-nb ; extra == 'doc' + - pydata-sphinx-theme ; extra == 'doc' + - sphinx ; extra == 'doc' + - sphinx-autoapi ; extra == 'doc' + - sphinx-copybutton ; extra == 'doc' + - sphinx-design ; extra == 'doc' + - sphinx-tabs ; extra == 'doc' + requires_python: '>=3.10' - pypi: https://files.pythonhosted.org/packages/f3/4f/f94ac1b84d2169cf2ebf64353ce98fd743f85d30678059c514d9b3d6644c/compress_pickle-2.1.0-py3-none-any.whl name: compress-pickle version: 2.1.0 diff --git a/pixi.toml b/pixi.toml index a12c718..4973025 100644 --- a/pixi.toml +++ b/pixi.toml @@ -1,6 +1,6 @@ [workspace] channels = ["conda-forge"] -platforms = [{platform = "linux-64", glibc = "2.17"}, "osx-arm64", "linux-64"] +platforms = [{platform = "linux-64", glibc = "2.17"}, "osx-arm64"] preview = ["pixi-build"] @@ -19,7 +19,6 @@ ignore-pypi-mapping = false # Enable automatic PyPI-to-conda mapping ophyd = "*" h5py = "*" xrayutilities = ">=1.7.12,<2" -hklpy2 = "*" [pypi-dependencies] cditools = { path = ".", editable = true } @@ -28,6 +27,7 @@ hklpy2-solvers = ">=0.3.9, <0.4" [target.linux-64.dependencies] ophyd-async = { version = ">=0.21", extras = ["ca"] } +hklpy2 = "*" hkl = "*" # It is necessary to split ophyd-async to pypi on mac because From 4a4795a3f4284dbb6c436dc0477de8e726185043 Mon Sep 17 00:00:00 2001 From: Dan Henriksen Date: Mon, 5 Oct 2026 15:52:25 -0400 Subject: [PATCH 14/20] minor update --- src/cditools/diffractometer.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/src/cditools/diffractometer.py b/src/cditools/diffractometer.py index d2fca5e..a6264e4 100644 --- a/src/cditools/diffractometer.py +++ b/src/cditools/diffractometer.py @@ -32,7 +32,14 @@ contextlib.suppress(ValueError) # Create diffractometer -diffr = hklpy2.creator(name="cdi-geometry", geometry="cdi-geometry", solver="ad_hoc") +# mu = Cpt(EpicsMotor, "Gon:1-Ax:Ry}Mtr", kind=NORMAL_HINTED) +# chi = Cpt(EpicsMotor, "Gon:1-Ax:Rx2}Mtr", kind=NORMAL_HINTED) +# phi = Cpt(EpicsMotor, "Gon:1-Ax:Rz2}Mtr", kind=NORMAL_HINTED) +# omega2 = Cpt(EpicsMotor, "Gon:1-Ax:Rx1}Mtr", kind=NORMAL_HINTED) +# chi2 = Cpt(EpicsMotor, "Gon:1-Ax:Rz1}Mtr", kind=NORMAL_HINTED) +diffr = hklpy2.creator( + name="cdi-geometry", geometry="cdi-geometry", solver="ad_hoc", prefix="Gon:1-Ax:" +) # Add Sample hklpy2.user.set_diffractometer(diffr) @@ -87,7 +94,7 @@ diffr.core.constraints["omega2"].limits = (180, 0) # Set surface normal -diffr.core.extras = {"n_hat": (1, 1, 1)} +diffr.core.extras = {"n_hat": (1, 1, 1)} # pyright: ignore[reportAttributeAccessIssue] # Get solutions hkl_or = (4, 0, 0) From 6837cac09c0d014f6440ccd632cf6cae57a82081 Mon Sep 17 00:00:00 2001 From: Dan Henriksen Date: Thu, 8 Oct 2026 12:17:19 -0400 Subject: [PATCH 15/20] added tdms class from profile collection, tdms to diffractometer, renamed constraint to be more consistent with accepted terminology --- diffractometer-geometry.yml | 5 +- src/cditools/diffractometer.py | 90 ++++++++++++++++++++++++++-------- src/cditools/tdms.py | 39 +++++++++++++++ 3 files changed, 111 insertions(+), 23 deletions(-) create mode 100644 src/cditools/tdms.py diff --git a/diffractometer-geometry.yml b/diffractometer-geometry.yml index 3af82fd..0a25247 100644 --- a/diffractometer-geometry.yml +++ b/diffractometer-geometry.yml @@ -61,7 +61,7 @@ stages: # 7 real axes, so N - 3 = 4 constraints are needed for a unique forward solve. modes: - fixed_alpha: + fixed_incidence: default: true constraints: - { type: sample, stage: chi2, value: 0.0 } @@ -69,8 +69,7 @@ modes: - { type: sample, stage: phi, value: 0.0 } - { type: reference, name: incidence, value: 5.0 } # this will be user provided, 5.0 is just a placeholder # - { type: detector, stage: gamma1, value: 0.0 } - computed: - [mu, chi, gamma1, delta1] + computed: [mu, chi, gamma1, delta1] # computed: [mu, chi, phi, delta1] # mu fixed at 0 mode / constraint extras: diff --git a/src/cditools/diffractometer.py b/src/cditools/diffractometer.py index a6264e4..ece49db 100644 --- a/src/cditools/diffractometer.py +++ b/src/cditools/diffractometer.py @@ -12,6 +12,9 @@ from bluesky.callbacks.best_effort import BestEffortCallback from hklpy2.user import cahkl_table from hklpy2.utils import pick_closest_solution +from ophyd import Component as Cpt +from ophyd import EpicsMotor +from ophyd import FormattedComponent as FCpt """ 1. Export diffractometer ophyd object to profile collection @@ -31,23 +34,69 @@ except ValueError: # geometry already registered contextlib.suppress(ValueError) +# Define Epics PVs for angles +# mu = Cpt(EpicsMotor, "Gon:1-Ax:Ry}Mtr") +# chi = Cpt(EpicsMotor, "Gon:1-Ax:Rx2}Mtr") +# phi = Cpt(EpicsMotor, "Gon:1-Ax:Rz2}Mtr") +# omega2 = Cpt(EpicsMotor, "Gon:1-Ax:Rx1}Mtr") +# chi2 = Cpt(EpicsMotor, "Gon:1-Ax:Rz1}Mtr") +# prefix = "XF:09IDC-" +# prefix_gon = "OP:1{Gon:1-Ax:" +# prefix_tdms = "ES:1{TDMS:" +mu = Cpt(EpicsMotor, "OP:1{Gon:1-Ax:Ry}Mtr") +chi = Cpt(EpicsMotor, "OP:1{Gon:1-Ax:Rx2}Mtr") +phi = Cpt(EpicsMotor, "OP:1{Gon:1-Ax:Rz2}Mtr") +omega2 = Cpt(EpicsMotor, "OP:1{Gon:1-Ax:Rx1}Mtr") +chi2 = Cpt(EpicsMotor, "OP:1{Gon:1-Ax:Rz1}Mtr") +gamma1 = FCpt(EpicsMotor, "ES:1{{TDMS:T{self._num}-Ax:AX}}MTR:RBV-RB0") +delta1 = FCpt(EpicsMotor, "ES:1{{TDMS:A{self._num}-Ax:AY}}MTR:RBV-RB0") +real_gon_angles = { + "mu": "OP:1{Gon:1-Ax:Ry}Mtr", + "chi": "OP:1{Gon:1-Ax:Rx2}Mtr", + "phi": "OP:1{Gon:1-Ax:Rz2}Mtr", + "omega2": "OP:1{Gon:1-Ax:Rx1}Mtr", + "chi2": "OP:1{Gon:1-Ax:Rz1}Mtr", +} +real_tdms1_angles = { + "gamma1": "ES:1{TDMS:T1-Ax:AX}MTR:RBV-RB0", + "delta1": "ES:1{TDMS:A1-Ax:AY}MTR:RBV-RB0", +} +real_tdms2_angles = { + "gamma1": "ES:1{TDMS:T2-Ax:AX}MTR:RBV-RB0", + "delta1": "ES:1{TDMS:A2-Ax:AY}MTR:RBV-RB0", +} +_real_seq = ["mu", "chi", "phi", "omega2", "chi2", "gamma1", "delta1"] + +# # Create diffractometer -# mu = Cpt(EpicsMotor, "Gon:1-Ax:Ry}Mtr", kind=NORMAL_HINTED) -# chi = Cpt(EpicsMotor, "Gon:1-Ax:Rx2}Mtr", kind=NORMAL_HINTED) -# phi = Cpt(EpicsMotor, "Gon:1-Ax:Rz2}Mtr", kind=NORMAL_HINTED) -# omega2 = Cpt(EpicsMotor, "Gon:1-Ax:Rx1}Mtr", kind=NORMAL_HINTED) -# chi2 = Cpt(EpicsMotor, "Gon:1-Ax:Rz1}Mtr", kind=NORMAL_HINTED) -diffr = hklpy2.creator( - name="cdi-geometry", geometry="cdi-geometry", solver="ad_hoc", prefix="Gon:1-Ax:" +diffr1 = hklpy2.creator( + # name="cdi-geometry", geometry="cdi-geometry", solver="ad_hoc", prefix="Gon:1-Ax:" + name="cdi-geometry", + geometry="cdi-geometry", + solver="ad_hoc", + prefix="XF:09IDC-", + reals=real_gon_angles | real_tdms1_angles, + _real=_real_seq, +) + +diffr2 = hklpy2.creator( + # name="cdi-geometry", geometry="cdi-geometry", solver="ad_hoc", prefix="Gon:1-Ax:" + name="cdi-geometry", + geometry="cdi-geometry", + solver="ad_hoc", + prefix="XF:09IDC-", + reals=real_gon_angles | real_tdms2_angles, + _real=_real_seq, ) # Add Sample -hklpy2.user.set_diffractometer(diffr) +hklpy2.user.set_diffractometer(diffr1) hklpy2.user.add_sample("silicon", a=hklpy2.SI_LATTICE_PARAMETER) # Add beam # TODO - add conversion between our energy and beam energy -diffr.beam.wavelength.put(1.54) # Angstroms +diffr1.beam.wavelength.put(1.54) # Angstroms +diffr2.beam.wavelength.put(1.54) # Add orientation reflections theta = math.degrees(math.asin(1.54 / (2 * 5.431 / 4))) # ≈ 34.55° for (400) @@ -90,27 +139,28 @@ hklpy2.user.calc_UB(r1, r2) # Add constraints -diffr.core.constraints["chi"].limits = (0, 180) -diffr.core.constraints["omega2"].limits = (180, 0) +# TODO - add constraints based on TDMS location +diffr1.core.constraints["chi"].limits = (0, 180) +diffr1.core.constraints["omega2"].limits = (180, 0) # Set surface normal -diffr.core.extras = {"n_hat": (1, 1, 1)} # pyright: ignore[reportAttributeAccessIssue] +diffr1.core.extras = {"n_hat": (1, 1, 1)} # pyright: ignore[reportAttributeAccessIssue] # Get solutions hkl_or = (4, 0, 0) -# diffr.core.forward gives a list of solutions -# diffr.forward gives the first solution -solutions = diffr.core.forward(hkl_or) +# diffr1.core.forward gives a list of solutions +# diffr1.forward gives the first solution +solutions = diffr1.core.forward(hkl_or) # print table of solutions: cahkl_table(hkl_or) # optionally change solution picker before moving: -diffr._forward_solution = pick_closest_solution -diffr.move((4, 0, 0)) +diffr1._forward_solution = pick_closest_solution +diffr1.move((4, 0, 0)) -# see full state of diffractometer: -diffr.wh(full=True) +# see full state of diffr1actometer: +diffr1.wh(full=True) # Scan in reciprocal space @@ -119,4 +169,4 @@ RE = RunEngine({}) RE.subscribe(bec) -RE(bp.scan([diffr], diffr.h, 3.9, 4.1, 5)) +RE(bp.scan([diffr1], diffr1.h, 3.9, 4.1, 5)) diff --git a/src/cditools/tdms.py b/src/cditools/tdms.py new file mode 100644 index 0000000..d73160e --- /dev/null +++ b/src/cditools/tdms.py @@ -0,0 +1,39 @@ +from __future__ import annotations + +from ophyd.device import Component as Cpt +from ophyd.device import Device +from ophyd.device import FormattedComponent as FCpt +from ophyd.pv_positioner import PVPositioner +from ophyd.signal import EpicsSignal, EpicsSignalRO + + +class TDMSAxis(PVPositioner): + setpoint = Cpt(EpicsSignal, "MTR:VAL-SP") + readback = Cpt(EpicsSignalRO, "MTR:RBV-RB0", kind="hinted") + actuate = Cpt(EpicsSignal, "MTR:GO-CMD", kind="omitted") + done = Cpt(EpicsSignalRO, "MTR:INPOS-STS", kind="omitted") + + def __init__(self, **kwargs): + super().__init__(**kwargs) + self.readback.name = self.name + + +class TDMSTower(Device): + tx = FCpt(TDMSAxis, "XF:09IDC-ES:1{{TDMS:T{self._num}-Ax:TX}}") + ty = FCpt(TDMSAxis, "XF:09IDC-ES:1{{TDMS:T{self._num}-Ax:TY}}") + tz = FCpt(TDMSAxis, "XF:09IDC-ES:1{{TDMS:A{self._num}-Ax:TZ}}") + + camay = FCpt(TDMSAxis, "XF:09IDC-ES:1{{TDMS:T{self._num}-Ax:CAM_AY}}") + + # TODO replace with TDMSAxis when motions get comissioned + ax = FCpt(EpicsSignalRO, "XF:09IDC-ES:1{{TDMS:T{self._num}-Ax:AX}}MTR:RBV-RB0") + ay = FCpt(EpicsSignalRO, "XF:09IDC-ES:1{{TDMS:A{self._num}-Ax:AY}}MTR:RBV-RB0") + az = FCpt(EpicsSignalRO, "XF:09IDC-ES:1{{TDMS:T{self._num}-Ax:AZ}}MTR:RBV-RB0") + + def __init__(self, *, num, **kwargs): + self._num = num + super().__init__(**kwargs) + + +T1 = TDMSTower(name="T1", num=1) +T2 = TDMSTower(name="T2", num=2) From 4ef909ce0a951e633c6a6c040e75d219eb5c0c3e Mon Sep 17 00:00:00 2001 From: Dan Henriksen Date: Mon, 19 Oct 2026 17:01:13 -0400 Subject: [PATCH 16/20] added notebooks repo with some helpful notebooks, mostly around getting diffractometer object to work --- .pre-commit-config.yaml | 2 +- notebooks/CDI_gonio.pptx | Bin 0 -> 3140115 bytes notebooks/CDI_gonio_simulator.ipynb | 534 ++++++++++++++++ notebooks/ad-hoc-diff-scratch.ipynb | 943 ++++++++++++++++++++++++++++ notebooks/diffractometer.ipynb | 0 src/cditools/diffractometer.py | 4 +- 6 files changed, 1481 insertions(+), 2 deletions(-) create mode 100644 notebooks/CDI_gonio.pptx create mode 100644 notebooks/CDI_gonio_simulator.ipynb create mode 100644 notebooks/ad-hoc-diff-scratch.ipynb create mode 100644 notebooks/diffractometer.ipynb diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 99ce14b..4efb84c 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -2,7 +2,7 @@ ci: autoupdate_commit_msg: "chore: update pre-commit hooks" autofix_commit_msg: "style: pre-commit fixes" -exclude: ^.cruft.json|.copier-answers.yml$ +exclude: 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