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from __future__ import annotations
from dials.command_line import missing_reflections
def test_l_cysteine_4_sweeps_scaled(dials_data, capsys):
data = dials_data("l_cysteine_4_sweeps_scaled", pathlib=True)
missing_reflections.run(
args=[str(data / "scaled_30.expt"), str(data / "scaled_30.refl")]
)
captured = capsys.readouterr()
assert "Completeness in resolution range: 0.754473" in captured.out
assert "Completeness with d_max=infinity: 0.753543" in captured.out
assert "# reflections | % missing | Resolution range (Å)" in captured.out
assert "260 | 16 | 1.37-0.59" in captured.out
def test_vmxi_proteinase_k_sweeps_integrated(dials_data, capsys):
data = dials_data("vmxi_proteinase_k_sweeps", pathlib=True)
missing_reflections.run(
args=[
str(data / "experiments_0.expt"),
str(data / "reflections_0.refl"),
str(data / "experiments_1.expt"),
str(data / "reflections_1.refl"),
]
)
captured = capsys.readouterr()
assert "Completeness in resolution range: 0.781833" in captured.out
assert "Completeness with d_max=infinity: 0.7818" in captured.out
assert "# reflections | % missing | Resolution range (Å)" in captured.out
assert "4899 | 20.7 | 2.36-1.80" in captured.out
assert "190 | 0.8 | 2.36-1.80" in captured.out
def test_insulin_scaled(dials_data, capsys):
data = dials_data("insulin_processed", pathlib=True)
missing_reflections.run(args=[str(data / "scaled.expt"), str(data / "scaled.refl")])
captured = capsys.readouterr()
assert "Resolution range: 55.2195 1.45064" in captured.out
assert "Completeness in resolution range: 0.792288" in captured.out
assert "Completeness with d_max=infinity: 0.792288" in captured.out
assert "# reflections | % missing | Resolution range (Å)" in captured.out
assert (
"2925 | 20.6 | 1.84-1.45" in captured.out
or "2924 | 20.6 | 1.84-1.45" in captured.out
)
assert "163 | 1.1 | 1.57-1.45" in captured.out
def test_insulin_scaled_d_min_d_max(dials_data, capsys):
data = dials_data("insulin_processed", pathlib=True)
missing_reflections.run(
args=[
str(data / "scaled.expt"),
str(data / "scaled.refl"),
"d_min=1.863199", # inscribed circle
"d_max=55",
"min_component_size=10",
]
)
captured = capsys.readouterr()
assert "Resolution range: 39.0461 1.86463" in captured.out
assert "Completeness in resolution range: 0.996462" in captured.out
assert "Completeness with d_max=infinity: 0.996315" in captured.out
assert "No connected regions of missing reflections identified" in captured.out
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