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Name change hybridpair->pair/hybrid

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This commit is contained in:
Julien Devemy
2019-07-02 10:47:36 +02:00
parent 968335d4fd
commit 0761c4dbb9
3 changed files with 13 additions and 13 deletions
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20
src/compute_pressure.cpp
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@ -67,7 +67,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
// process optional args
hybridpairflag = 0;
pairhybridflag = 0;
if (narg == 4) {
keflag = 1;
pairflag = 1;
@ -81,7 +81,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
int iarg = 4;
while (iarg < narg) {
if (strcmp(arg[iarg],"ke") == 0) keflag = 1;
else if (strcmp(arg[iarg],"hybridpair") == 0) {
else if (strcmp(arg[iarg],"pair/hybrid") == 0) {
int n = strlen(arg[++iarg]) + 1;
if (lmp->suffix) n += strlen(lmp->suffix) + 1;
pstyle = new char[n];
@ -100,17 +100,17 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
// check if pair style with and without suffix exists
hybridpair = (Pair *) force->pair_match(pstyle,1,nsub);
if (!hybridpair && lmp->suffix) {
pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
if (!pairhybrid && lmp->suffix) {
strcat(pstyle,"/");
strcat(pstyle,lmp->suffix);
hybridpair = (Pair *) force->pair_match(pstyle,1,nsub);
pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
}
if (!hybridpair)
if (!pairhybrid)
error->all(FLERR,"Unrecognized pair style in compute pressure command");
hybridpairflag = 1;
pairhybridflag = 1;
}
else if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
@ -173,7 +173,7 @@ void ComputePressure::init()
nvirial = 0;
vptr = NULL;
if (hybridpairflag && force->pair) nvirial++;
if (pairhybridflag && force->pair) nvirial++;
if (pairflag && force->pair) nvirial++;
if (bondflag && atom->molecular && force->bond) nvirial++;
if (angleflag && atom->molecular && force->angle) nvirial++;
@ -186,10 +186,10 @@ void ComputePressure::init()
if (nvirial) {
vptr = new double*[nvirial];
nvirial = 0;
if (hybridpairflag && force->pair) {
if (pairhybridflag && force->pair) {
PairHybrid *ph = (PairHybrid *) force->pair;
ph->no_virial_fdotr_compute = 1;
vptr[nvirial++] = hybridpair->virial;
vptr[nvirial++] = pairhybrid->virial;
}
if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial;
if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial;