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Add keyword hybridpair for compute_pressure only on a certain pair of a hybrid pair

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This commit is contained in:
Julien Devemy
2019-06-14 16:53:26 +02:00
parent daa53e3008
commit 7fab12c36f
3 changed files with 19 additions and 0 deletions
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17
src/compute_pressure.cpp
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@ -22,6 +22,7 @@
#include "fix.h"
#include "force.h"
#include "pair.h"
#include "pair_hybrid.h"
#include "bond.h"
#include "angle.h"
#include "dihedral.h"
@ -66,6 +67,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
// process optional args
hybridpairflag = 0;
if (narg == 4) {
keflag = 1;
pairflag = 1;
@ -79,6 +81,8 @@ 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)
hybridpairflag = force->inumeric(FLERR, arg[++iarg]);
else if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
@ -140,6 +144,12 @@ void ComputePressure::init()
nvirial = 0;
vptr = NULL;
if (hybridpairflag > 0 && force->pair) {
if (strstr(force->pair_style, "hybrid")) {
PairHybrid *ph = (PairHybrid *) force->pair;
if (hybridpairflag <= ph->nstyles) nvirial++;
}
}
if (pairflag && force->pair) nvirial++;
if (bondflag && atom->molecular && force->bond) nvirial++;
if (angleflag && atom->molecular && force->angle) nvirial++;
@ -152,6 +162,13 @@ void ComputePressure::init()
if (nvirial) {
vptr = new double*[nvirial];
nvirial = 0;
if (hybridpairflag > 0 && force->pair) {
if (strstr(force->pair_style, "hybrid")) {
PairHybrid *ph = (PairHybrid *) force->pair;
if (hybridpairflag <= ph->nstyles)
vptr[nvirial++] = ph->styles[hybridpairflag-1]->virial;
}
}
if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial;
if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial;
if (angleflag && force->angle) vptr[nvirial++] = force->angle->virial;