Loading src/USER-MISC/fix_bond_react.cpp +12 −0 Original line number Diff line number Diff line Loading @@ -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++) { Loading Loading
src/USER-MISC/fix_bond_react.cpp +12 −0 Original line number Diff line number Diff line Loading @@ -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++) { Loading
