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bond/react, create_atoms: correctly update molecule IDs

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jrgissing
2020-11-11 14:08:35 -05:00
parent 17c14661bc
commit fdd7ecd9d9
1 changed files with 7 additions and 1 deletions
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8
src/USER-REACTION/fix_bond_react.cpp
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@ -3363,7 +3363,13 @@ void FixBondReact::insert_atoms(tagint **my_mega_glove, int iupdate)
// locally update mega_glove
my_mega_glove[preID][iupdate] = atom->tag[n];
if (atom->molecule_flag) atom->molecule[n] = maxmol_all+1;
if (atom->molecule_flag) {
if (twomol->moleculeflag) {
atom->molecule[n] = maxmol_all + twomol->molecule[m];
} else {
atom->molecule[n] = maxmol_all + 1;
}
}
if (atom->molecular == 2) {
atom->molindex[n] = 0;
atom->molatom[n] = m;