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Properly processing >1 fix set force

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jtclemm
2025-05-05 12:45:35 -06:00
parent 7c30111fa0
commit dc07a1471e
1 changed files with 16 additions and 25 deletions
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41
src/RHEO/compute_rheo_interface.cpp
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@ -344,31 +344,22 @@ void ComputeRHEOInterface::store_forces()
// If forces are overwritten by a fix, there are no pressure forces // If forces are overwritten by a fix, there are no pressure forces
// so just normalize // so just normalize
auto fixlist = modify->get_fix_by_style("setforce"); auto fixlist = modify->get_fix_by_style("setforce");
if (fixlist.size() != 0) { int skip_from_setforce;
for (const auto &fix : fixlist) { for (int i = 0; i < atom->nlocal; i++) {
for (int i = 0; i < atom->nlocal; i++) { if (rmass)
if (rmass) minv = 1.0 / rmass[i];
minv = 1.0 / rmass[i]; else
else minv = 1.0 / mass[type[i]];
minv = 1.0 / mass[type[i]];
if (mask[i] & fix->groupbit) skip_from_setforce = 0;
for (int a = 0; a < 3; a++) fp_store[i][a] = f[i][a] * minv; for (const auto &fix : fixlist)
else if (mask[i] & fix->groupbit)
for (int a = 0; a < 3; a++) fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv; skip_from_setforce = 1;
}
} if (skip_from_setforce)
} else { for (int a = 0; a < 3; a++) fp_store[i][a] = f[i][a] * minv;
if (rmass) { else
for (int i = 0; i < atom->nlocal; i++) { for (int a = 0; a < 3; a++) fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
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;
}
}
} }
// Forward comm forces // Forward comm forces