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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15118 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-06-07 15:20:19 +00:00
parent 97ae23af75
commit 2927a9aee1
4 changed files with 81 additions and 10 deletions
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10
src/USER-DPD/compute_dpd_atom.cpp
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@ -40,7 +40,7 @@ ComputeDpdAtom::ComputeDpdAtom(LAMMPS *lmp, int narg, char **arg) :
if (narg != 3) error->all(FLERR,"Illegal compute dpd/atom command");
peratom_flag = 1;
size_peratom_cols = 3;
size_peratom_cols = 4;
nmax = 0;
dpdAtom = NULL;
@ -77,21 +77,23 @@ void ComputeDpdAtom::compute_peratom()
double *uCond = atom->uCond;
double *uMech = atom->uMech;
double *uChem = atom->uChem;
double *dpdTheta = atom->dpdTheta;
int nlocal = atom->nlocal;
int *mask = atom->mask;
if (atom->nmax > nmax) {
if (nlocal > nmax) {
memory->destroy(dpdAtom);
nmax = atom->nmax;
memory->create(dpdAtom,nmax,size_peratom_cols,"dpd/atom:dpdAtom");
array_atom = dpdAtom;
}
const int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++){
if (mask[i] & groupbit){
dpdAtom[i][0] = uCond[i];
dpdAtom[i][1] = uMech[i];
dpdAtom[i][2] = dpdTheta[i];
dpdAtom[i][2] = uChem[i];
dpdAtom[i][3] = dpdTheta[i];
}
}
}