def test_not_screw_axes():
"""Test cases where a screw axis is not present."""
reflection_table = flex.reflection_table()
reflection_table["miller_index"] = flex.miller_index(
[(0, 0, j) for j in range(1, 9)]
)
reflection_table["variance"] = flex.double(8, 1.0)
reflection_table["intensity"] = flex.double(8, 5.0)
score_41 = ScrewAxis41c().score_axis(reflection_table)
score_42 = ScrewAxis42c().score_axis(reflection_table)
assert score_41 < 0.01
assert score_42 < 0.01
# Example of weak pseudosymmetry
reflection_table["intensity"] = flex.double(
[3.0, 100.0, 3.0, 100.0, 3.0, 100.0, 3.0, 100.0]
)
score_41 = ScrewAxis41c().score_axis(reflection_table)
score_42 = ScrewAxis42c().score_axis(reflection_table)
assert score_41 < 0.01
assert score_42 < 0.01
# All data too weak
reflection_table["intensity"] = flex.double(8, 0.5)
score_41 = ScrewAxis41c().score_axis(reflection_table)
score_42 = ScrewAxis42c().score_axis(reflection_table)
assert score_41 < 0.01
assert score_42 < 0.01
# No data for absent reflections
reflection_table["miller_index"] = flex.miller_index(
[(0, 0, i) for i in range(1, 17, 2)]
)
score_41 = ScrewAxis41c().score_axis(reflection_table)
score_42 = ScrewAxis42c().score_axis(reflection_table)
assert score_41 < 0.01
assert score_42 < 0.01
# No data for present reflections
reflection_table["miller_index"] = flex.miller_index(
[(0, 0, i) for i in range(2, 18, 2)]
)
score_41 = ScrewAxis41c().score_axis(reflection_table)
score_42 = ScrewAxis42c().score_axis(reflection_table)
assert score_41 < 0.01
assert score_42 < 0.01
def test_screw_axes_example_data():
"""Test some example data where we know the answer"""
refls = make_test_data_LCY_21c()
score = ScrewAxis21c().score_axis(refls)
assert score > 0.95
refls = make_test_data_thermo_61c()
score = ScrewAxis61c().score_axis(refls)
assert score > 0.95
refls = make_test_data_thaumatin_41c()
score_41 = ScrewAxis41c().score_axis(refls)
score_42 = ScrewAxis42c().score_axis(refls)
assert score_41 > 0.99
assert score_42 > 0.99 # both should score highly