simplify

zadorlab · Oct 15, 2024 · d03ba22 · d03ba22
1 parent 4e08ec2
commit d03ba22
Showing 1 changed file with 1 addition and 5 deletions.
diff --git a/pynta/coveragedependence.py b/pynta/coveragedependence.py
@@ -2126,11 +2126,7 @@ def mol_to_atoms(admol,slab,sites,metal,partial_atoms=None,partial_admol=None):
     if partial_atoms and partial_admol:
         atoms = deepcopy(partial_atoms)
         gpartial_admol = partial_admol.to_group()
-        admol_atom_order = admol.atoms[:]
-        gpartial_admol_atom_order = gpartial_admol.atoms[:]
-        subisos = admol.find_subgraph_isomorphisms(gpartial_admol)
-        admol.atoms = admol_atom_order
-        gpartial_admol.atoms = gpartial_admol_atom_order
+        subisos = admol.find_subgraph_isomorphisms(gpartial_admol,sort_atoms=False)
         if len(subisos) == 0:
             raise ValueError("partial_admol is not subgraph isomorphic to admol: {0}, {1}".format(gpartial_admol.to_adjacency_list(),admol.to_adjacency_list()))
         subiso = subisos[0]