From d14404254e8dcd1ef1f2884463c073cd0412a870 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 1 Dec 2018 15:18:11 -0700
Subject: [PATCH] check for illegally deleted atoms
---
src/USER-MISC/fix_bond_react.cpp | 12 ++++++++++++
1 file changed, 12 insertions(+)
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index b06f40c3f3..50efca8d09 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -1653,6 +1653,18 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
}
}
+ // additionally, if a deleted atom is bonded to a undeleted atom, bad
+ for (int i = 0; i < onemol->natoms; i++) {
+ if (delete_atoms[i][myrxn] == 1) {
+ int ii = reverse_equiv[i][1][myrxn] - 1;
+ for (int j = 0; j < twomol_nxspecial[ii][0]; j++) {
+ if (delete_atoms[equivalences[twomol_xspecial[ii][j]-1][1][myrxn]-1][myrxn] == 0) {
+ error->one(FLERR,"A deleted atom cannot be bonded to an undeleted atom");
+ }
+ }
+ }
+ }
+
// also, if atoms change number of bonds, but aren't landlocked, that could be bad
if (me == 0)
for (int i = 0; i < twomol->natoms; i++) {
--
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