tx258/lammps-gran-kokkos
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This commit is contained in:
Axel Kohlmeyer
2025-06-20 07:51:58 -04:00
parent c6057f3780
commit 6fff591c0d
1 changed files with 3 additions and 1 deletions
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4
src/molecule.cpp
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@ -1585,6 +1585,7 @@ void Molecule::from_json(const std::string &molid, const json &moldata)
#undef SET_SHAKE_TYPE
// body integers and doubles
if (bodyflag) {
for (int i = 0; i < nibody; ++i) ibodyparams[i] = moldata["body"]["integers"][i];
for (int i = 0; i < ndbody; ++i) dbodyparams[i] = moldata["body"]["doubles"][i];
@ -1801,7 +1802,7 @@ void Molecule::compute_inertia()
itensor[5] -= onemass * dx * dy;
}
if (radiusflag) {
if (radiusflag && !bodyflag) {
for (int i = 0; i < natoms; i++) {
if (rmassflag)
onemass = rmass[i];
@ -3390,6 +3391,7 @@ void Molecule::check_attributes()
if (muflag && !atom->mu_flag) mismatch = 1;
if (radiusflag && !atom->radius_flag) mismatch = 1;
if (rmassflag && !atom->rmass_flag) mismatch = 1;
if (bodyflag && !atom->body_flag) mismatch = 1;
if (mismatch && (comm->me == 0))
error->warning(FLERR, "Molecule attributes do not match system attributes"