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12 changes: 12 additions & 0 deletions package/MDAnalysis/coordinates/timestep.pyx
Original file line number Diff line number Diff line change
Expand Up @@ -468,6 +468,18 @@ cdef class Timestep:
if new_dimensions is None:
self._unitcell[:] = 0
else:
new_dimensions = np.asarray(new_dimensions, dtype=np.float32)
if new_dimensions.ndim == 0:
if new_dimensions != 0:
raise ValueError("Unit cell dimensions must contain six values")
self._unitcell[:] = 0
return
if new_dimensions.size == 6:
values = new_dimensions.reshape(-1)
if (values[:3] < 0).any():
raise ValueError("Unit cell lengths must be non-negative")
if not np.isfinite(values[3:]).all() or not ((values[3:] > 0) & (values[3:] < 180)).all():
raise ValueError("Unit cell angles must be finite and strictly between 0 and 180 degrees")
self._unitcell[:] = new_dimensions

@property
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14 changes: 14 additions & 0 deletions testsuite/MDAnalysisTests/coordinates/test_timestep_api.py
Original file line number Diff line number Diff line change
Expand Up @@ -170,6 +170,20 @@ def test_dimensions_set_box(self, ts, dtype):
assert ts.dimensions.dtype == np.float32
assert_allclose(ts.dimensions, self.newbox)

def test_dimensions_reject_scalar_broadcast(self, ts):
with pytest.raises(ValueError, match="six values"):
ts.dimensions = 5
ts.dimensions = 0
assert ts.dimensions is None

@pytest.mark.parametrize(
"angles",
([0, 90, 90], [180, 90, 90], [-1, 90, 90], [np.nan, 90, 90], [np.inf, 90, 90]),
)
def test_dimensions_reject_invalid_angles(self, ts, angles):
with pytest.raises(ValueError, match="angles"):
ts.dimensions = [10, 10, 10, *angles]

def test_volume(self, ts):
ts.dimensions = self.newbox
assert_equal(ts.volume, self.ref_volume)
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