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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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6
src/MISC/fix_deposit.cpp
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@ -113,7 +113,7 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
ntype+onemols[i]->ntypes > atom->ntypes)
error->all(FLERR,"Invalid atom type in fix deposit mol command");
if (atom->molecular == 2 && onemols != atom->avec->onemols)
if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
error->all(FLERR,"Fix deposit molecule template ID must be same "
"as atom_style template ID");
onemols[i]->check_attributes(0);
@ -543,7 +543,7 @@ void FixDeposit::pre_exchange()
atom->molecule[n] = maxmol_all+1;
}
}
if (atom->molecular == 2) {
if (atom->molecular == Atom::TEMPLATE) {
atom->molindex[n] = 0;
atom->molatom[n] = m;
}
@ -613,7 +613,7 @@ void FixDeposit::pre_exchange()
maxmol_all++;
}
}
if (atom->map_style) {
if (atom->map_style != Atom::MAP_NONE) {
atom->map_init();
atom->map_set();
}

10
src/MISC/fix_evaporate.cpp
View File

@ -264,8 +264,8 @@ void FixEvaporate::pre_exchange()
// if mol ID > 0, delete any atom in molecule and decrement counters
// if mol ID == 0, delete single iatom
// logic with ndeltopo is to count # of deleted bonds,angles,etc
// for atom->molecular = 1, do this for each deleted atom in molecule
// for atom->molecular = 2, use Molecule counts for just 1st atom in mol
// for atom->molecular = Atom::MOLECULAR, do this for each deleted atom in molecule
// for atom->molecular = Atom::TEMPLATE, use Molecule counts for just 1st atom in mol
MPI_Allreduce(&me,&proc,1,MPI_INT,MPI_MAX,world);
MPI_Bcast(&imolecule,1,MPI_LMP_TAGINT,proc,world);
@ -275,7 +275,7 @@ void FixEvaporate::pre_exchange()
mark[i] = 1;
ndelone++;
if (molecular == 1) {
if (molecular == Atom::MOLECULAR) {
if (atom->avec->bonds_allow) {
if (force->newton_bond) ndeltopo[0] += atom->num_bond[i];
else {
@ -312,7 +312,7 @@ void FixEvaporate::pre_exchange()
}
}
} else if (molecular == 2) {
} else if (molecular == Atom::TEMPLATE) {
if (molatom[i] == 0) {
index = molindex[i];
ndeltopo[0] += onemols[index]->nbonds;
@ -376,7 +376,7 @@ void FixEvaporate::pre_exchange()
atom->nimpropers -= all[3];
}
if (ndel && atom->map_style) {
if (ndel && (atom->map_style != Atom::MAP_NONE)) {
atom->nghost = 0;
atom->map_init();
atom->map_set();

8
src/MISC/fix_gld.cpp
View File

@ -92,8 +92,8 @@ FixGLD::FixGLD(LAMMPS *lmp, int narg, char **arg) :
s_gld = NULL;
grow_arrays(atom->nmax);
// add callbacks to enable restarts
atom->add_callback(0);
atom->add_callback(1);
atom->add_callback(Atom::GROW);
atom->add_callback(Atom::RESTART);
// read in the Prony series coefficients
int iarg = narg_min;
@ -179,8 +179,8 @@ FixGLD::~FixGLD()
memory->destroy(s_gld);
// remove callbacks to fix, so atom class stops calling it
atom->delete_callback(id,0);
atom->delete_callback(id,1);
atom->delete_callback(id,Atom::GROW);
atom->delete_callback(id,Atom::RESTART);
}
/* ----------------------------------------------------------------------

4
src/MISC/fix_ttm.cpp
View File

@ -139,8 +139,8 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
flangevin[i][2] = 0;
}
atom->add_callback(0);
atom->add_callback(1);
atom->add_callback(Atom::GROW);
atom->add_callback(Atom::RESTART);
// set initial electron temperatures from user input file