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Bugfix: Fix view bug when filtering and reordering #116

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merged 1 commit into from
Nov 24, 2024
Merged

Bugfix: Fix view bug when filtering and reordering #116

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2 changes: 1 addition & 1 deletion rmsd/calculate_rmsd.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2197,7 +2197,7 @@ def main(args: Optional[List[str]] = None) -> str:
elif settings.reorder:

assert reorder_method is not None, "Cannot reorder without selecting --reorder method"
q_review = reorder_method(p_atoms, q_atoms, p_coord, q_coord)
q_review = reorder_method(p_atoms_sub, q_atoms_sub, p_coord_sub, q_coord_sub)

# If there is a reorder, then apply before print
if q_review is not None:
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4 changes: 4 additions & 0 deletions tests/test_main.py
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Expand Up @@ -119,6 +119,10 @@ def test_reorder_methods() -> None:
for method in methods:
rmsdlib.main(f"--reorder --reorder-method {method} {filename_a} {filename_b}".split())

rmsdlib.main(
f"--no-hydrogen --reorder --reorder-method hungarian {filename_a} {filename_b}".split()
)


def test_reflections() -> None:

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