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from __future__ import annotations
import shutil
import subprocess
from pathlib import Path
from dials.array_family import flex
def plausible(table):
# Check the reflection IDs
assert "id" in table
assert "miller_index" in table
assert "s1" in table
assert "xyzcal.px" in table
assert "xyzcal.mm" in table
for row in table.rows():
assert row["id"] == 0
return True
def test_static_prediction(dials_data, tmp_path):
result = subprocess.run(
[
shutil.which("dials.predict"),
str(
dials_data("misc_regression", pathlib=True)
/ "prediction-static-crystal.expt"
),
],
cwd=tmp_path,
capture_output=True,
)
assert not result.returncode and not result.stderr
table = flex.reflection_table.from_file(tmp_path / "predicted.refl")
assert len(table) == 1996
assert plausible(table)
def test_scan_varying_prediction(dials_data, tmp_path):
result = subprocess.run(
[
shutil.which("dials.predict"),
str(
dials_data("misc_regression", pathlib=True)
/ "prediction-varying-crystal.expt"
),
],
cwd=tmp_path,
capture_output=True,
)
assert not result.returncode and not result.stderr
table = flex.reflection_table.from_file(tmp_path / "predicted.refl")
assert len(table) == 1934
assert plausible(table)
def test_force_static_prediction(dials_data, tmp_path):
result = subprocess.run(
[
shutil.which("dials.predict"),
str(
dials_data("misc_regression", pathlib=True)
/ "prediction-varying-crystal.expt"
),
"force_static=True",
],
cwd=tmp_path,
)
assert not result.returncode and not result.stderr
table = flex.reflection_table.from_file(tmp_path / "predicted.refl")
assert len(table) == 1996
assert plausible(table)
def test_experiment_parameters(dials_data: Path, tmp_path):
result = subprocess.run(
[
shutil.which("dials.predict"),
str(
dials_data("misc_regression", pathlib=True)
/ "prediction-varying-crystal.expt"
),
],
cwd=tmp_path,
)
assert not result.returncode and not result.stderr
table = flex.reflection_table.from_file(tmp_path / "predicted.refl")
assert table.experiment_identifiers()
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