def test_empty_selection(multi_molecules):
"""
Make sure :func:`edge_tuning.pairs_under_threshold` is not failing on
empty selections.
"""
assert not list(
edge_tuning.pairs_under_threshold(
multi_molecules, 2.0, [], [], attribute='coords'))
def pair_selected(multi_molecules):
"""
Call :func:`edge_tuning.pairs_under_threshold` with twice the same
selection.
"""
selection = [
[0, 1],
[0, 2],
[1, 4],
[2, 5],
[3, 1],
[5, 4],
]
return edge_tuning.pairs_under_threshold(multi_molecules,
2.0,
selection,
selection,
attribute='coords')
def assymetric_pair_selected(multi_molecules):
"""
Call :func:`edge_tuning.pairs_under_threshold` with two different
selections.
"""
selection_a = [
[0, 1],
[1, 4],
[3, 1],
]
selection_b = [
[0, 2],
[2, 5],
[5, 4],
]
return edge_tuning.pairs_under_threshold(multi_molecules,
2.0,
selection_a,
selection_b,
attribute='coords')