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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15116 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-06-07 14:48:10 +00:00
parent 930e2aa033
commit 78c5aafccf
1 changed files with 20 additions and 3 deletions
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23
src/set.cpp
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@ -430,8 +430,12 @@ void Set::command(int narg, char **arg)
} else if (strcmp(arg[iarg],"dpd/theta") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
else dvalue = force->numeric(FLERR,arg[iarg+1]);
if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
else {
dvalue = force->numeric(FLERR,arg[iarg+1]);
if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
}
if (!atom->dpd_flag)
error->all(FLERR,"Cannot set dpd/theta for this atom style");
set(DPDTHETA);
@ -632,7 +636,20 @@ void Set::set(int keyword)
atom->rmass[i] = atom->vfrac[i] * dvalue;
}
else if (keyword == SMD_CONTACT_RADIUS) atom->contact_radius[i] = dvalue;
else if (keyword == DPDTHETA) atom->dpdTheta[i] = dvalue;
else if (keyword == DPDTHETA) {
if (dvalue >= 0.0) atom->dpdTheta[i] = dvalue;
else {
double onemass;
if (atom->rmass) onemass = atom->rmass[i];
else onemass = atom->mass[atom->type[i]];
double vx = atom->v[i][0];
double vy = atom->v[i][1];
double vz = atom->v[i][2];
double tfactor = force->mvv2e / (domain->dimension * force->boltz);
atom->dpdTheta[i] = tfactor * onemass * (vx*vx + vy*vy + vz*vz);
}
}
// set shape of ellipsoidal particle