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"""Tests for dials.split_experiments when experiment ids are set"""
from __future__ import annotations
import shutil
import subprocess
import pytest
from dxtbx.model import Beam, Experiment, ExperimentList
from dxtbx.serialize import load
from dials.array_family import flex
def generate_exp(wavelength=1):
"""Generate an experiment containing a beam with a given wavelength."""
beam = Beam(direction=(0.0, 0.0, 1.0), wavelength=wavelength)
exp = Experiment(beam=beam)
return exp
@pytest.mark.parametrize("with_identifiers", ["True", "False"])
@pytest.mark.parametrize("option", ["chunk_size=2", 'chunk_sizes="2 2 1"'])
def test_split_chunk_sizes(tmp_path, option, with_identifiers):
ids = list(range(0, 5))
experiments = ExperimentList()
reflections = flex.reflection_table()
reflections["id"] = flex.int(ids)
reflections["intensity"] = flex.double([(i + 1) * 100.0 for i in ids])
for i in ids:
exp = generate_exp()
if with_identifiers:
exp.identifier = str(i)
reflections.experiment_identifiers()[i] = str(i)
experiments.append(exp)
experiments.as_json(tmp_path / "tmp.expt")
reflections.as_file(tmp_path / "tmp.refl")
result = subprocess.run(
[
shutil.which("dials.split_experiments"),
tmp_path / "tmp.expt",
tmp_path / "tmp.refl",
option,
],
cwd=tmp_path,
capture_output=True,
)
assert not result.returncode and not result.stderr
for j, n, intensities in zip(
[0, 1, 2], [2, 2, 1], [[100.0, 200.0], [300.0, 400.0], [500.0]]
):
assert (tmp_path / f"split_{j}.refl").is_file()
assert (tmp_path / f"split_{j}.expt").is_file()
expts = load.experiment_list(tmp_path / f"split_{j}.expt", check_format=False)
assert len(expts) == n
refls = flex.reflection_table.from_file(tmp_path / f"split_{j}.refl")
assert list(set(refls["id"])) == list(range(0, n))
assert list(refls["intensity"]) == intensities
refls.assert_experiment_identifiers_are_consistent(expts)
def test_split_by_wavelength(tmp_path):
"""Test the split_by_wavelength option of dials.split_experiments"""
experiments = ExperimentList()
exp = generate_exp(wavelength=1.0)
exp.identifier = "0"
experiments.append(exp)
exp = generate_exp(wavelength=0.5)
exp.identifier = "1"
experiments.append(exp)
reflections = flex.reflection_table()
reflections["id"] = flex.int([0, 1])
reflections["intensity"] = flex.double([100.0, 200.0])
reflections.experiment_identifiers()[0] = "0"
reflections.experiment_identifiers()[1] = "1"
experiments.as_json(tmp_path / "tmp.expt")
reflections.as_file(tmp_path / "tmp.refl")
result = subprocess.run(
[
shutil.which("dials.split_experiments"),
"tmp.expt",
"tmp.refl",
"by_wavelength=True",
],
cwd=tmp_path,
capture_output=True,
)
assert not result.returncode and not result.stderr
for i, (wl, ids, intensity) in enumerate(
zip([0.5, 1.0], ["1", "0"], [200.0, 100.0])
):
assert (tmp_path / f"split_{i}.expt").is_file()
assert (tmp_path / f"split_{i}.refl").is_file()
exp_single = load.experiment_list(
tmp_path / f"split_{i}.expt", check_format=False
)
ref_single = flex.reflection_table.from_file(tmp_path / f"split_{i}.refl")
assert exp_single[0].beam.get_wavelength() == wl
assert exp_single[0].identifier == ids
id_ = ref_single["id"][0]
assert ref_single.experiment_identifiers()[id_] == ids
assert list(ref_single["intensity"]) == [intensity]
# Now test for successful error handling if no identifiers set.
experiments[0].identifier = ""
experiments[1].identifier = ""
experiments.as_json(tmp_path / "tmp.expt")
result = subprocess.run(
[
shutil.which("dials.split_experiments"),
"tmp.expt",
"tmp.refl",
"by_wavelength=True",
],
cwd=tmp_path,
capture_output=True,
)
assert result.returncode == 1
assert result.stderr.startswith(b"Sorry")
experiments[0].identifier = "0"
experiments[1].identifier = "1"
del reflections.experiment_identifiers()[0]
del reflections.experiment_identifiers()[1]
experiments.as_json(tmp_path / "tmp.expt")
reflections.as_file(tmp_path / "tmp.refl")
result = subprocess.run(
[
shutil.which("dials.split_experiments"),
"tmp.expt",
"tmp.refl",
"by_wavelength=True",
],
cwd=tmp_path,
capture_output=True,
)
assert result.returncode == 1
assert result.stderr.startswith(b"Sorry")
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