From 007e6ffd95a3e73b919cf4aebf4ebb97223e69bd Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 22 Oct 2022 00:16:22 -0400 Subject: [PATCH] bond/react: create atoms error check check that post-reaction template has 'Coords' section if it has 'CreateIDs' section --- src/REACTION/fix_bond_react.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index a76d11630c..64452b0a53 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -3937,6 +3937,8 @@ void FixBondReact::CreateAtoms(char *line, int myrxn) sscanf(line,"%d",&tmp); create_atoms[tmp-1][myrxn] = 1; } + if (twomol->xflag == 0) + error->one(FLERR,"Fix bond/react: 'Coords' section required in post-reaction template when creating new atoms"); } void FixBondReact::CustomCharges(int ifragment, int myrxn)