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from __future__ import annotations
import shutil
import subprocess
from dxtbx.model.experiment_list import ExperimentListFactory
from scitbx import matrix
def test1(dials_data, tmp_path):
"""
Refinement test of 300 CSPAD images, testing auto_reduction, parameter
fixing, constraints, SparseLevMar, and sauter_poon outlier rejection. See
README in the regression folder for more details.
"""
data_dir = dials_data("iterative_cspad_refinement", pathlib=True)
result = subprocess.run(
[
shutil.which("dials.refine"),
data_dir / "cspad_refined_experiments_step6_level2_300.json",
data_dir / "cspad_reflections_step7_300.pickle",
data_dir / "refine.phil",
],
cwd=tmp_path,
capture_output=True,
)
assert not result.returncode and not result.stderr
# load results
reg_exp = ExperimentListFactory.from_json_file(
data_dir / "regression_experiments.json", check_format=False
)
ref_exp = ExperimentListFactory.from_json_file(
tmp_path / "refined.expt", check_format=False
)
# compare results
tol = 1e-5
for b1, b2 in zip(reg_exp.beams(), ref_exp.beams()):
assert b1.is_similar_to(
b2,
wavelength_tolerance=tol,
direction_tolerance=tol,
polarization_normal_tolerance=tol,
polarization_fraction_tolerance=tol,
)
s0_1 = matrix.col(b1.get_unit_s0())
s0_2 = matrix.col(b2.get_unit_s0())
assert s0_1.accute_angle(s0_2, deg=True) < 0.0057 # ~0.1 mrad
for c1, c2 in zip(reg_exp.crystals(), ref_exp.crystals()):
assert c1.is_similar_to(c2)
for d1, d2 in zip(reg_exp.detectors(), ref_exp.detectors()):
assert d1.is_similar_to(
d2,
fast_axis_tolerance=1e-4,
slow_axis_tolerance=1e-4,
origin_tolerance=1e-2,
)
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