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add virial support to fix addforce

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This commit is contained in:
Axel Kohlmeyer
2017-09-15 00:46:18 -04:00
parent e196a2b9e5
commit 8776b81033
1 changed files with 38 additions and 6 deletions
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44
src/fix_addforce.cpp
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@ -51,6 +51,7 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
extvector = 1;
respa_level_support = 1;
ilevel_respa = 0;
virial_flag = 1;
xstr = ystr = zstr = NULL;
@ -237,10 +238,16 @@ void FixAddForce::post_force(int vflag)
double **f = atom->f;
int *mask = atom->mask;
imageint *image = atom->image;
double v[6];
int nlocal = atom->nlocal;
if (update->ntimestep % nevery) return;
// energy and virial setup
if (vflag) v_setup(vflag);
else evflag = 0;
if (lmp->kokkos)
atom->sync_modify(Host, (unsigned int) (F_MASK | MASK_MASK),
(unsigned int) F_MASK);
@ -283,6 +290,14 @@ void FixAddForce::post_force(int vflag)
f[i][0] += xvalue;
f[i][1] += yvalue;
f[i][2] += zvalue;
if (evflag) {
v[0] = xvalue * unwrap[0];
v[1] = yvalue * unwrap[1];
v[2] = zvalue * unwrap[2];
v[3] = xvalue * unwrap[1];
v[4] = xvalue * unwrap[2];
v[5] = yvalue * unwrap[2];
v_tally(i,v);
}
// variable force, wrap with clear/add
@ -290,6 +305,7 @@ void FixAddForce::post_force(int vflag)
// wrap with clear/add
} else {
double unwrap[3];
modify->clearstep_compute();
@ -310,16 +326,32 @@ void FixAddForce::post_force(int vflag)
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue;
domain->unmap(x[i],image[i],unwrap);
if (xstyle == ATOM) xvalue = sforce[i][0];
if (ystyle == ATOM) yvalue = sforce[i][1];
if (zstyle == ATOM) zvalue = sforce[i][2];
if (estyle == ATOM) foriginal[0] += sforce[i][3];
else {
if (xstyle) foriginal[0] -= xvalue*unwrap[0];
if (ystyle) foriginal[0] -= yvalue*unwrap[1];
if (zstyle) foriginal[0] -= zvalue*unwrap[2];
}
foriginal[1] += f[i][0];
foriginal[2] += f[i][1];
foriginal[3] += f[i][2];
if (xstyle == ATOM) f[i][0] += sforce[i][0];
else if (xstyle) f[i][0] += xvalue;
if (ystyle == ATOM) f[i][1] += sforce[i][1];
else if (ystyle) f[i][1] += yvalue;
if (zstyle == ATOM) f[i][2] += sforce[i][2];
else if (zstyle) f[i][2] += zvalue;
if (xstyle) f[i][0] += xvalue;
if (ystyle) f[i][1] += yvalue;
if (zstyle) f[i][2] += zvalue;
if (evflag) {
v[0] = xstyle ? fx*unwrap[0] : 0.0;
v[1] = ystyle ? fy*unwrap[1] : 0.0;
v[2] = zstyle ? fz*unwrap[2] : 0.0;
v[3] = xstyle ? fx*unwrap[1] : 0.0;
v[4] = xstyle ? fx*unwrap[2] : 0.0;
v[5] = ystyle ? fy*unwrap[2] : 0.0;
v_tally(i, v);
}
}
}
}