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from __future__ import annotations
import os
import shutil
import subprocess
from pathlib import Path
import pytest
def test_basic(dials_data, tmp_path):
data_dir = dials_data("insulin_processed", pathlib=True)
# Call dials.create_profile_model
result = subprocess.run(
[
shutil.which("dials.create_profile_model"),
data_dir / "indexed.expt",
data_dir / "indexed.refl",
"sigma_m_algorithm=basic",
],
cwd=tmp_path,
capture_output=True,
)
assert not result.returncode and not result.stderr
assert os.path.exists(tmp_path / "models_with_profiles.expt")
from dxtbx.model.experiment_list import ExperimentListFactory
experiments = ExperimentListFactory.from_json_file(
tmp_path / "models_with_profiles.expt", check_format=False
)
sigma_b = experiments[0].profile.sigma_b(deg=True)
sigma_m = experiments[0].profile.sigma_m(deg=True)
assert sigma_b == pytest.approx(0.0539, abs=1e-3)
assert sigma_m == pytest.approx(0.1873, abs=1e-3)
def test_extended(dials_data: Path, tmp_path):
data_dir = dials_data("insulin_processed", pathlib=True)
# Call dials.create_profile_model
result = subprocess.run(
[
shutil.which("dials.create_profile_model"),
data_dir / "indexed.expt",
data_dir / "indexed.refl",
],
cwd=tmp_path,
capture_output=True,
)
assert not result.returncode and not result.stderr
assert os.path.exists(tmp_path / "models_with_profiles.expt")
from dxtbx.model.experiment_list import ExperimentListFactory
experiments = ExperimentListFactory.from_json_file(
tmp_path / "models_with_profiles.expt", check_format=False
)
sigma_b = experiments[0].profile.sigma_b(deg=True)
sigma_m = experiments[0].profile.sigma_m(deg=True)
assert sigma_b == pytest.approx(0.0539, abs=1e-3)
assert sigma_m == pytest.approx(0.1584, abs=1e-3)
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