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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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14
src/delete_atoms.cpp
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@ -116,7 +116,7 @@ void DeleteAtoms::command(int narg, char **arg)
// set all atom IDs to 0, call tag_extend()
if (compress_flag) {
if (atom->molecular == 0) {
if (atom->molecular == Atom::ATOMIC) {
tagint *tag = atom->tag;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) tag[i] = 0;
@ -159,7 +159,7 @@ void DeleteAtoms::command(int narg, char **arg)
// reset atom->map if it exists
// set nghost to 0 so old ghosts of deleted atoms won't be mapped
if (atom->map_style) {
if (atom->map_style != Atom::MAP_NONE) {
atom->nghost = 0;
atom->map_init();
atom->map_set();
@ -522,7 +522,7 @@ void DeleteAtoms::delete_molecule()
/* ----------------------------------------------------------------------
update bond,angle,etc counts
different for atom->molecular = 1 or 2
different for atom->molecular = Atom::MOLECULAR or Atom::TEMPLATE
------------------------------------------------------------------------- */
void DeleteAtoms::recount_topology()
@ -532,7 +532,7 @@ void DeleteAtoms::recount_topology()
bigint ndihedrals = 0;
bigint nimpropers = 0;
if (atom->molecular == 1) {
if (atom->molecular == Atom::MOLECULAR) {
int *num_bond = atom->num_bond;
int *num_angle = atom->num_angle;
int *num_dihedral = atom->num_dihedral;
@ -546,7 +546,7 @@ void DeleteAtoms::recount_topology()
if (num_improper) nimpropers += num_improper[i];
}
} else if (atom->molecular == 2) {
} else if (atom->molecular == Atom::TEMPLATE) {
Molecule **onemols = atom->avec->onemols;
int *molindex = atom->molindex;
int *molatom = atom->molatom;
@ -742,10 +742,10 @@ void DeleteAtoms::options(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"bond") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal delete_atoms command");
if (atom->molecular == 0)
if (atom->molecular == Atom::ATOMIC)
error->all(FLERR,"Cannot delete_atoms bond yes for "
"non-molecular systems");
if (atom->molecular == 2)
if (atom->molecular == Atom::TEMPLATE)
error->all(FLERR,"Cannot use delete_atoms bond yes with "
"atom_style template");
if (strcmp(arg[iarg+1],"yes") == 0) bond_flag = 1;