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check for illegally deleted atoms

This commit is contained in:
jrgissing 2018-12-01 15:18:11 -07:00
parent 53e66dcd15
commit d14404254e
1 changed files with 12 additions and 0 deletions
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12
src/USER-MISC/fix_bond_react.cpp
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@ -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++) {