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programming style and format updates

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This commit is contained in:
Axel Kohlmeyer
2022-04-12 22:52:07 -04:00
parent 467cae9436
commit ef4e41d2a2
28 changed files with 580 additions and 787 deletions
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29
src/delete_bonds.cpp
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@ -339,8 +339,8 @@ void DeleteBonds::command(int narg, char **arg)
atom->bond_atom[i][m] = atom->bond_atom[i][n-1];
if (n_histories > 0)
for (auto &ihistory: histories) {
((FixBondHistory *) ihistory)->shift_history(i,m,n-1);
((FixBondHistory *) ihistory)->delete_history(i,n-1);
dynamic_cast<FixBondHistory *>(ihistory)->shift_history(i,m,n-1);
dynamic_cast<FixBondHistory *>(ihistory)->delete_history(i,n-1);
}
atom->num_bond[i]--;
} else m++;
@ -442,32 +442,28 @@ void DeleteBonds::command(int narg, char **arg)
if (atom->avec->bonds_allow) {
bigint nbonds = 0;
for (i = 0; i < nlocal; i++) nbonds += atom->num_bond[i];
MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,
MPI_SUM,world);
MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (force->newton_bond == 0) atom->nbonds /= 2;
}
if (atom->avec->angles_allow) {
bigint nangles = 0;
for (i = 0; i < nlocal; i++) nangles += atom->num_angle[i];
MPI_Allreduce(&nangles,&atom->nangles,1,MPI_LMP_BIGINT,
MPI_SUM,world);
MPI_Allreduce(&nangles,&atom->nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (force->newton_bond == 0) atom->nangles /= 3;
}
if (atom->avec->dihedrals_allow) {
bigint ndihedrals = 0;
for (i = 0; i < nlocal; i++) ndihedrals += atom->num_dihedral[i];
MPI_Allreduce(&ndihedrals,&atom->ndihedrals,
1,MPI_LMP_BIGINT,MPI_SUM,world);
MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (force->newton_bond == 0) atom->ndihedrals /= 4;
}
if (atom->avec->impropers_allow) {
bigint nimpropers = 0;
for (i = 0; i < nlocal; i++) nimpropers += atom->num_improper[i];
MPI_Allreduce(&nimpropers,&atom->nimpropers,
1,MPI_LMP_BIGINT,MPI_SUM,world);
MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (force->newton_bond == 0) atom->nimpropers /= 4;
}
@ -546,21 +542,18 @@ void DeleteBonds::command(int narg, char **arg)
}
if (comm->me == 0) {
constexpr auto fmtstr = " {} total {}, {} turned on, {} turned off\n";
if (atom->avec->bonds_allow)
utils::logmesg(lmp," {} total bonds, {} turned on, {} turned off\n",
atom->nbonds,bond_on,bond_off);
utils::logmesg(lmp,fmtstr,atom->nbonds,"bonds",bond_on,bond_off);
if (atom->avec->angles_allow)
utils::logmesg(lmp," {} total angles, {} turned on, {} turned off\n",
atom->nangles,angle_on,angle_off);
utils::logmesg(lmp,fmtstr,atom->nangles,"angles",angle_on,angle_off);
if (atom->avec->dihedrals_allow)
utils::logmesg(lmp," {} total dihedrals, {} turned on, {} turned off\n",
atom->ndihedrals,dihedral_on,dihedral_off);
utils::logmesg(lmp,fmtstr,atom->ndihedrals,"dihedrals",dihedral_on,dihedral_off);
if (atom->avec->impropers_allow)
utils::logmesg(lmp," {} total impropers, {} turned on, {} turned off\n",
atom->nimpropers,improper_on,improper_off);
utils::logmesg(lmp,fmtstr,atom->nimpropers,"impropers",improper_on,improper_off);
}
// re-compute special list if requested