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update centroid/stress/atom compute to correctly handle fixes with CENTROID_AVAIL

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Donatas Surblys
2020-12-14 19:41:34 +09:00
parent 8520a71646
commit 3ff8d8bf41
1 changed files with 14 additions and 7 deletions
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21
src/compute_centroid_stress_atom.cpp
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@ -268,19 +268,26 @@ void ComputeCentroidStressAtom::compute_peratom()
// possible during setup phase if fix has not initialized its vatom yet
// e.g. fix ave/spatial defined before fix shake,
// and fix ave/spatial uses a per-atom stress from this compute as input
// fix styles are CENTROID_SAME or CENTROID_NOTAVAIL
// fix styles are CENTROID_SAME, CENTROID_AVAIL or CENTROID_NOTAVAIL
if (fixflag) {
Fix **fix = modify->fix;
int nfix = modify->nfix;
for (int ifix = 0; ifix < nfix; ifix++)
if (fix[ifix]->virial_peratom_flag && fix[ifix]->thermo_virial) {
double **vatom = fix[ifix]->vatom;
if (vatom)
for (i = 0; i < nlocal; i++) {
for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j];
for (j = 6; j < 9; j++) stress[i][j] += vatom[i][j - 3];
}
if (modify->fix[ifix]->centroidstressflag == CENTROID_AVAIL) {
double **cvatom = modify->fix[ifix]->cvatom;
if (cvatom)
for (i = 0; i < nlocal; i++)
for (j = 0; j < 9; j++) stress[i][j] += cvatom[i][j];
} else {
double **vatom = modify->fix[ifix]->vatom;
if (vatom)
for (i = 0; i < nlocal; i++) {
for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j];
for (j = 6; j < 9; j++) stress[i][j] += vatom[i][j - 3];
}
}
}
}