Bugfix: Fix view bug when filtering and reordering (#116)

charnley · Nov 24, 2024 · 66d991c · 66d991c
1 parent d1dffad
commit 66d991c
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diff --git a/rmsd/calculate_rmsd.py b/rmsd/calculate_rmsd.py
@@ -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:

diff --git a/tests/test_main.py b/tests/test_main.py
@@ -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: