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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12409 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-09-05 15:06:29 +00:00
parent 8dce3d380c
commit 31509b7528
11 changed files with 26 additions and 49 deletions
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32
src/delete_atoms.cpp
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@ -109,7 +109,7 @@ void DeleteAtoms::command(int narg, char **arg)
atom->map_set();
}
if (mol_flag) recount_topology();
recount_topology();
// print before and after atom and topology counts
@ -143,9 +143,11 @@ void DeleteAtoms::command(int narg, char **arg)
ndelete_impropers,atom->nimpropers);
}
}
if (logfile) fprintf(logfile,"Deleted " BIGINT_FORMAT
" atoms, new total = " BIGINT_FORMAT "\n",
ndelete,atom->natoms);
if (logfile) {
fprintf(logfile,"Deleted " BIGINT_FORMAT
" atoms, new total = " BIGINT_FORMAT "\n",
ndelete,atom->natoms);
if (mol_flag) {
if (nbonds_previous)
fprintf(logfile,"Deleted " BIGINT_FORMAT
@ -164,6 +166,7 @@ void DeleteAtoms::command(int narg, char **arg)
" impropers, new total = " BIGINT_FORMAT "\n",
ndelete_impropers,atom->nimpropers);
}
}
}
}
@ -483,20 +486,21 @@ void DeleteAtoms::recount_topology()
}
}
if (atom->avec->bonds_allow)
if (atom->avec->bonds_allow) {
MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (atom->avec->angles_allow)
if (!force->newton_bond) atom->nbonds /= 2;
}
if (atom->avec->angles_allow) {
MPI_Allreduce(&nangles,&atom->nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (atom->avec->dihedrals_allow)
if (!force->newton_bond) atom->nangles /= 3;
}
if (atom->avec->dihedrals_allow) {
MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (atom->avec->impropers_allow)
if (!force->newton_bond) atom->ndihedrals /= 4;
}
if (atom->avec->impropers_allow) {
MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (!force->newton_bond) {
atom->nbonds /= 2;
atom->nangles /= 3;
atom->ndihedrals /= 4;
atom->nimpropers /= 4;
if (!force->newton_bond) atom->nimpropers /= 4;
}
}