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add missing zeroing of the torque array, reformat code

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This commit is contained in:
Axel Kohlmeyer
2021-04-09 09:45:09 -04:00
parent 4c23ecfd4f
commit d507c57c8a
1 changed files with 11 additions and 10 deletions
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21
src/pair_hybrid_scaled.cpp
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@ -134,9 +134,10 @@ void PairHybridScaled::compute(int eflag, int vflag)
for (m = 0; m < nstyles; m++) {
// clear forces
// clear forces and torques
memset(&f[0][0],0,nall*3*sizeof(double));
if (atom->torque_flag) memset(&t[0][0],0,nall*3*sizeof(double));
set_special(m);
@ -171,17 +172,17 @@ void PairHybridScaled::compute(int eflag, int vflag)
if (respaflag && !respa->tally_global) continue;
if (eflag_global) {
eng_vdwl += scale * styles[m]->eng_vdwl;
eng_coul += scale * styles[m]->eng_coul;
eng_vdwl += scale*styles[m]->eng_vdwl;
eng_coul += scale*styles[m]->eng_coul;
}
if (vflag_global) {
for (n = 0; n < 6; n++) virial[n] += scale * styles[m]->virial[n];
for (n = 0; n < 6; n++) virial[n] += scale*styles[m]->virial[n];
}
if (eflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
double *eatom_substyle = styles[m]->eatom;
for (i = 0; i < n; i++) eatom[i] += scale * eatom_substyle[i];
for (i = 0; i < n; i++) eatom[i] += scale*eatom_substyle[i];
}
if (vflag_atom) {
n = atom->nlocal;
@ -189,7 +190,7 @@ void PairHybridScaled::compute(int eflag, int vflag)
double **vatom_substyle = styles[m]->vatom;
for (i = 0; i < n; i++)
for (j = 0; j < 6; j++)
vatom[i][j] += scale * vatom_substyle[i][j];
vatom[i][j] += scale*vatom_substyle[i][j];
}
// substyles may be CENTROID_SAME or CENTROID_AVAIL
@ -201,22 +202,22 @@ void PairHybridScaled::compute(int eflag, int vflag)
double **cvatom_substyle = styles[m]->cvatom;
for (i = 0; i < n; i++)
for (j = 0; j < 9; j++)
cvatom[i][j] += scale * cvatom_substyle[i][j];
cvatom[i][j] += scale*cvatom_substyle[i][j];
} else {
double **vatom_substyle = styles[m]->vatom;
for (i = 0; i < n; i++) {
for (j = 0; j < 6; j++) {
cvatom[i][j] += scale * vatom_substyle[i][j];
cvatom[i][j] += scale*vatom_substyle[i][j];
}
for (j = 6; j < 9; j++) {
cvatom[i][j] += scale * vatom_substyle[i][j-3];
cvatom[i][j] += scale*vatom_substyle[i][j-3];
}
}
}
}
}
// copy accumulated forces to original force array
// copy accumulated scaled forces to original force array
for (i = 0; i < nall; ++i) {
f[i][0] = fsum[i][0];