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replace some numeric constants in Atom and AtomVec classes with enumerators

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This commit is contained in:
Axel Kohlmeyer
2020-09-11 18:44:13 -04:00
parent cdd9d693ad
commit 9d0c3bc665
202 changed files with 539 additions and 530 deletions
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12
src/write_data.cpp
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@ -152,21 +152,21 @@ void WriteData::write(const std::string &file)
// sum up bond,angle,dihedral,improper counts
// may be different than atom->nbonds,nangles, etc. if broken/turned-off
if (atom->molecular == 1 && (atom->nbonds || atom->nbondtypes)) {
if (atom->molecular == Atom::MOLECULAR && (atom->nbonds || atom->nbondtypes)) {
nbonds_local = atom->avec->pack_bond(NULL);
MPI_Allreduce(&nbonds_local,&nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
if (atom->molecular == 1 && (atom->nangles || atom->nangletypes)) {
if (atom->molecular == Atom::MOLECULAR && (atom->nangles || atom->nangletypes)) {
nangles_local = atom->avec->pack_angle(NULL);
MPI_Allreduce(&nangles_local,&nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
if (atom->molecular == 1 && (atom->ndihedrals || atom->ndihedraltypes)) {
if (atom->molecular == Atom::MOLECULAR && (atom->ndihedrals || atom->ndihedraltypes)) {
ndihedrals_local = atom->avec->pack_dihedral(NULL);
MPI_Allreduce(&ndihedrals_local,&ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
if (atom->molecular == 1 && (atom->nimpropers || atom->nimpropertypes)) {
if (atom->molecular == Atom::MOLECULAR && (atom->nimpropers || atom->nimpropertypes)) {
nimpropers_local = atom->avec->pack_improper(NULL);
MPI_Allreduce(&nimpropers_local,&nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
@ -196,7 +196,7 @@ void WriteData::write(const std::string &file)
// molecular topology info if defined
// do not write molecular topology for atom_style template
if (atom->molecular == 1) {
if (atom->molecular == Atom::MOLECULAR) {
if (atom->nbonds && nbonds) bonds();
if (atom->nangles && nangles) angles();
if (atom->ndihedrals) dihedrals();
@ -235,7 +235,7 @@ void WriteData::header()
// do not write molecular topology info for atom_style template
if (atom->molecular == 1) {
if (atom->molecular == Atom::MOLECULAR) {
if (atom->nbonds || atom->nbondtypes)
fmt::print(fp,"{} bonds\n{} bond types\n",
nbonds,atom->nbondtypes);