Refactoring H_Abstraction Code (#642)

get an xyz guess if both reactants are the same
ReactionMechanismGenerator · Apr 16, 2023 · c0caa90 · c0caa90
2 parents 8b1a8ee + 3195c69
commit c0caa90
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/arc/job/adapters/ts/heuristics.py b/arc/job/adapters/ts/heuristics.py
@@ -999,7 +999,7 @@ def h_abstraction(arc_reaction: 'ARCReaction',
                     xyz_2=arc_product.get_xyz(),
                     mol_1=rmg_reactant_mol,
                     mol_2=rmg_product_mol,
-                    reactant_2=arc_reaction.r_species[int(not reactants_reversed)],
+                    reactant_2=arc_reaction.get_reactants_and_products()[0][int(not reactants_reversed)],
                     h1=h1,
                     h2=h2,
                     c=c,