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from __future__ import annotations
import pytest
from dials.command_line.frame_orientations import extract_experiment_data
def test_extract_experiment_data():
"""Test basic operation of the extract_experiment_data function. Does not
test extraction of data from scan-varying models"""
# Set up an Experiment with idealised geometry
from dxtbx.model import BeamFactory, Crystal, GoniometerFactory, ScanFactory
from dxtbx.model.experiment_list import Experiment
beam = BeamFactory.make_beam(unit_s0=(0, 0, -1), wavelength=1.0)
goniometer = GoniometerFactory.known_axis((1, 0, 0))
a = (100, 0, 0)
b = (0, 90, 0)
c = (0, 0, 80)
crystal = Crystal(a, b, c, space_group_symbol="P1")
scan = ScanFactory.make_scan(
image_range=(1, 91),
exposure_times=0.1,
oscillation=(-0.5, 1.0),
epochs=list(range(91)),
deg=True,
)
exp = Experiment(beam=beam, goniometer=goniometer, scan=scan, crystal=crystal)
# Extract experiment data
dat = extract_experiment_data(exp, scale=100)
# Check results are as expected
za = dat["zone_axes"]
# At the middle of the first image the c axis is aligned antiparallel with
# the beam vector, while the a and b axes are orthogonal. The zone axis
# calculation is scaled by 100 (i.e. the max cell dimension, which is the
# default), therefore we expect the zone axis [uvw] = [0 0 -100/80]
assert za[0].elems == pytest.approx((0, 0, -100 / 80))
# At the middle of the 91st image the crystal has rotated by 90 degrees, so
# now c is orthogonal to the beam while b is anti-parallel to it. The zone
# axis is now expected to be [uvw] = [0 -100/90 0]
assert za[-1].elems == pytest.approx((0, -100 / 90, 0))
rsa = dat["real_space_axes"]
a, b, c = rsa[0]
assert a.elems == pytest.approx(crystal.get_real_space_vectors()[0])
assert b.elems == pytest.approx(crystal.get_real_space_vectors()[1])
assert c.elems == pytest.approx(crystal.get_real_space_vectors()[2])
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