update adsorbate_shift_up_resonance_structures with double_or_triple …

…function
ReactionMechanismGenerator · Dec 5, 2024 · 35854ef · 35854ef
1 parent 1a338a0
commit 35854ef
Showing 1 changed file with 15 additions and 14 deletions.
diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py
@@ -1180,20 +1180,21 @@ def generate_adsorbate_shift_up_resonance_structures(mol):
         for atom in mol.vertices:
             paths = pathfinder.find_adsorbate_delocalization_paths(atom)
             for atom1, atom2, atom3, atom4, bond12, bond23, bond34 in paths:
-                if (bond12.is_double() and bond23.is_single() and bond34.is_double()) or (bond23.is_double() and bond12.is_double() and bond34.is_double()) or (bond12.is_triple() and bond23.is_single() and bond34.is_triple()) or (bond12.is_triple() and bond23.is_single() and bond34.is_double()):
-                    bond12.decrement_order()
-                    bond23.increment_order()
-                    bond34.decrement_order()
-                    structure = mol.copy(deep=True)
-                    bond12.increment_order()
-                    bond23.decrement_order()
-                    bond34.increment_order()
-                    try:
-                        structure.update_atomtypes(log_species=False)
-                    except AtomTypeError:
-                        pass
-                    else:
-                        structures.append(structure)
+                if ((bond12.is_double_or_triple() and bond23.is_single() and bond34.is_double_or_triple()) or
+                    (bond12.is_double() and bond23.is_double() and bond34.is_double())):
+                        bond12.decrement_order()
+                        bond23.increment_order()
+                        bond34.decrement_order()
+                        structure = mol.copy(deep=True)
+                        bond12.increment_order()
+                        bond23.decrement_order()
+                        bond34.increment_order()
+                        try:
+                            structure.update_atomtypes(log_species=False)
+                        except AtomTypeError:
+                            pass
+                        else:
+                            structures.append(structure)
     return structures