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make compatible with per-type and per-atom masses

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This commit is contained in:
Axel Kohlmeyer
2024-07-30 16:16:05 -04:00
parent 1254d579f7
commit 5016a0848f
7 changed files with 47 additions and 21 deletions
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20
src/RHEO/compute_rheo_interface.cpp
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@ -335,6 +335,7 @@ void ComputeRHEOInterface::store_forces()
int *type = atom->type;
int *mask = atom->mask;
double *mass = atom->mass;
double *rmass = atom->rmass;
double **f = atom->f;
// When this is called, fp_store stores the pressure force
@ -346,7 +347,8 @@ void ComputeRHEOInterface::store_forces()
if (fixlist.size() != 0) {
for (const auto &fix : fixlist) {
for (int i = 0; i < atom->nlocal; i++) {
minv = 1.0 / mass[type[i]];
if (rmass) minv = 1.0 / rmass[i];
else minv = 1.0 / mass[type[i]];
if (mask[i] & fix->groupbit)
for (int a = 0; a < 3; a++)
fp_store[i][a] = f[i][a] * minv;
@ -356,10 +358,18 @@ void ComputeRHEOInterface::store_forces()
}
}
} else {
for (int i = 0; i < atom->nlocal; i++) {
minv = 1.0 / mass[type[i]];
for (int a = 0; a < 3; a++)
fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
if (rmass) {
for (int i = 0; i < atom->nlocal; i++) {
minv = 1.0 / rmass[i];
for (int a = 0; a < 3; a++)
fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
}
} else {
for (int i = 0; i < atom->nlocal; i++) {
minv = 1.0 / mass[type[i]];
for (int a = 0; a < 3; a++)
fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
}
}
}