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use accessor function to get and process list of fixes

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This commit is contained in:
Axel Kohlmeyer
2022-03-16 14:18:09 -04:00
parent 4be3da727a
commit 7e2fef096f
6 changed files with 31 additions and 53 deletions
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19
src/compute_centroid_stress_atom.cpp
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@ -194,10 +194,9 @@ void ComputeCentroidStressAtom::init()
error->all(FLERR, "KSpace style does not support compute centroid/stress/atom");
if (fixflag) {
for (int ifix = 0; ifix < modify->nfix; ifix++)
if (modify->fix[ifix]->virial_peratom_flag &&
modify->fix[ifix]->centroidstressflag == CENTROID_NOTAVAIL)
error->all(FLERR, "Fix style does not support compute centroid/stress/atom");
for (auto &ifix : modify->get_fix_list())
if (ifix->virial_peratom_flag && (ifix->centroidstressflag == CENTROID_NOTAVAIL))
error->all(FLERR, "Fix {} does not support compute centroid/stress/atom", ifix->style);
}
}
@ -308,17 +307,15 @@ void ComputeCentroidStressAtom::compute_peratom()
// 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) {
if (modify->fix[ifix]->centroidstressflag == CENTROID_AVAIL) {
double **cvatom = modify->fix[ifix]->cvatom;
for (auto &ifix : modify->get_fix_list())
if (ifix->virial_peratom_flag && ifix->thermo_virial) {
if (ifix->centroidstressflag == CENTROID_AVAIL) {
double **cvatom = 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;
double **vatom = ifix->vatom;
if (vatom)
for (i = 0; i < nlocal; i++) {
for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j];