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enable per-atom custom arrays in addition to vectors

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This commit is contained in:
Steve Plimpton
2020-09-04 11:33:49 -06:00
parent d00807ee9a
commit d1442b0538
23 changed files with 1390 additions and 722 deletions
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13
src/imbalance_store.cpp
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@ -47,18 +47,17 @@ int ImbalanceStore::options(int narg, char **arg)
void ImbalanceStore::compute(double *weight)
{
int dflag = 0;
int idx = atom->find_custom(name,dflag);
int flag,cols;
int index = atom->find_custom(name,flag,cols);
// property does not exist
if (idx < 0 || dflag != 1) return;
if (index < 0 || flag != 1 || cols)
error->all(FLERR,"Balance weight store vector does not exist");
double *prop = atom->dvector[idx];
double *prop = atom->dvector[index];
const int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; ++i)
prop[i] = weight[i];
for (int i = 0; i < nlocal; ++i) prop[i] = weight[i];
}
/* -------------------------------------------------------------------- */