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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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22
src/read_data.cpp
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@ -773,14 +773,14 @@ void ReadData::command(int narg, char **arg)
// create special bond lists for molecular systems
if (atom->molecular == 1) {
if (atom->molecular == Atom::MOLECULAR) {
Special special(lmp);
special.build();
}
// for atom style template systems, count total bonds,angles,etc
if (atom->molecular == 2) {
if (atom->molecular == Atom::TEMPLATE) {
Molecule **onemols = atom->avec->onemols;
int *molindex = atom->molindex;
int *molatom = atom->molatom;
@ -831,7 +831,7 @@ void ReadData::command(int narg, char **arg)
// insure nbondtypes,etc are still consistent with template molecules,
// in case data file re-defined them
if (atom->molecular == 2) atom->avec->onemols[0]->check_attributes(1);
if (atom->molecular == Atom::TEMPLATE) atom->avec->onemols[0]->check_attributes(1);
// if adding atoms, migrate atoms to new processors
// use irregular() b/c box size could have changed dramaticaly
@ -1183,7 +1183,7 @@ void ReadData::header(int firstpass)
if (atom->nimpropers > 0 && atom->nimpropertypes <= 0)
error->all(FLERR,"Impropers defined but no improper types");
if (atom->molecular == 2) {
if (atom->molecular == Atom::TEMPLATE) {
if (atom->nbonds || atom->nangles || atom->ndihedrals || atom->nimpropers)
error->all(FLERR,"No molecule topology allowed with atom style template");
}
@ -1231,7 +1231,7 @@ void ReadData::atoms()
// create global mapping of atoms
if (atom->map_style) {
if (atom->map_style != Atom::MAP_NONE) {
atom->map_init();
atom->map_set();
}
@ -1249,7 +1249,7 @@ void ReadData::velocities()
if (me == 0) utils::logmesg(lmp," reading velocities ...\n");
int mapflag = 0;
if (atom->map_style == 0) {
if (atom->map_style == Atom::MAP_NONE) {
mapflag = 1;
atom->map_init();
atom->map_set();
@ -1267,7 +1267,7 @@ void ReadData::velocities()
if (mapflag) {
atom->map_delete();
atom->map_style = 0;
atom->map_style = Atom::MAP_NONE;
}
if (me == 0) utils::logmesg(lmp,fmt::format(" {} velocities\n",natoms));
@ -1579,7 +1579,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
int nchunk,eof;
int mapflag = 0;
if (atom->map_style == 0) {
if (atom->map_style == Atom::MAP_NONE) {
mapflag = 1;
atom->map_init();
atom->map_set();
@ -1598,7 +1598,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
if (mapflag) {
atom->map_delete();
atom->map_style = 0;
atom->map_style = Atom::MAP_NONE;
}
if (me == 0)
@ -1618,7 +1618,7 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
char *eof;
int mapflag = 0;
if (atom->map_style == 0 && firstpass) {
if (atom->map_style == Atom::MAP_NONE && firstpass) {
mapflag = 1;
atom->map_init();
atom->map_set();
@ -1702,7 +1702,7 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
if (mapflag && firstpass) {
atom->map_delete();
atom->map_style = 0;
atom->map_style = Atom::MAP_NONE;
}
if (me == 0 && firstpass)