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from __future__ import annotations
import shutil
import subprocess
def test_export_best(dials_data, tmp_path):
# make sure the raw image data is available as it is required for export_best
_ = dials_data("insulin")
integrated_expt = dials_data("insulin_processed", pathlib=True) / "integrated.expt"
integrated_refl = dials_data("insulin_processed", pathlib=True) / "integrated.refl"
result = subprocess.run(
[shutil.which("dials.export_best"), integrated_expt, integrated_refl],
cwd=tmp_path,
capture_output=True,
)
assert not result.returncode and not result.stderr
assert tmp_path.joinpath("best.dat").is_file()
assert tmp_path.joinpath("best.hkl").is_file()
assert tmp_path.joinpath("best.par").is_file()
with tmp_path.joinpath("best.dat").open("r") as f:
lines = "".join(f.readlines()[:10])
assert (
lines
== """\
270.0172 8.91 10.06
92.2098 15.00 9.17
55.5986 17.71 7.67
39.7977 28.05 15.20
30.9906 71.74 28.53
25.3755 146.49 49.59
21.4832 200.23 52.15
18.6264 216.27 51.17
16.4404 226.93 50.73
14.7137 234.22 49.41
"""
)
with tmp_path.joinpath("best.hkl").open("r") as f:
lines = "".join(f.readlines()[:10])
assert (
lines
== """\
-43 -17 28 1971.02 101.36
-43 -16 27 1489.20 141.01
-43 -15 26 589.66 173.22
-43 -15 28 1161.59 142.63
-43 -14 23 -19.91 100.28
-43 -14 25 -71.86 140.74
-43 -14 27 -345.97 174.45
-43 -14 29 -5.58 141.07
-43 -13 22 -191.52 141.15
-43 -13 24 -172.19 172.15
"""
)
lines = tmp_path.joinpath("best.par").read_text()
assert (
lines
== """\
# parameter file for BEST
TITLE From DIALS
DETECTOR PILA
SITE Not set
DIAMETER 188.01
PIXEL 0.0816
ROTAXIS 0.00 0.00 1.00 FAST
POLAXIS 0.00 1.00 0.00
GAIN 1.00
CMOSAIC 0.35
PHISTART 0.00
PHIWIDTH 1.00
DISTANCE 158.71
WAVELENGTH 0.97900
POLARISATION 0.99900
SYMMETRY I23
UB 0.001789 -0.007488 -0.010232
0.001789 0.010379 -0.007283
0.012553 -0.000412 0.002496
CELL 78.09 78.09 78.09 90.00 90.00 90.00
RASTER 7 7 5 3 3
SEPARATION 0.448 0.448
BEAM 94.415 94.513
# end of parameter file for BEST
"""
)
|
