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let create_atoms know about molecule template molecule IDs

This commit is contained in:
jrgissing 2020-03-06 21:38:01 -07:00
parent e71d298f65
commit 5c003b8db2
1 changed files with 7 additions and 1 deletions
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8
src/create_atoms.cpp
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@ -490,7 +490,13 @@ void CreateAtoms::command(int narg, char **arg)
for (int i = 0; i < molcreate; i++) {
if (tag) offset = tag[ilocal]-1;
for (int m = 0; m < natoms; m++) {
if (molecule_flag) molecule[ilocal] = moloffset + i+1;
if (molecule_flag) {
if (onemol->moleculeflag) {
molecule[ilocal] = moloffset + i + onemol->molecule[m];
} else {
molecule[ilocal] = moloffset + i+1;
}
}
if (molecular == 2) {
atom->molindex[ilocal] = 0;
atom->molatom[ilocal] = m;