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Correct bug in PairHybridScaled::single

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This commit is contained in:
Richard Berger
2022-02-16 13:48:10 -05:00
parent 6d2f4343d9
commit 12eeaee8a4
1 changed files with 15 additions and 15 deletions
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30
src/pair_hybrid_scaled.cpp
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@ -68,14 +68,14 @@ void PairHybridScaled::compute(int eflag, int vflag)
const int nvars = scalevars.size();
if (nvars > 0) {
double *vals = new double[nvars];
for (i = 0; i < nvars; ++i) {
j = input->variable->find(scalevars[i].c_str());
if (j < 0)
error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[i]);
vals[i] = input->variable->compute_equal(j);
for (int k = 0; k < nvars; ++k) {
int m = input->variable->find(scalevars[k].c_str());
if (m < 0)
error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[k]);
vals[k] = input->variable->compute_equal(m);
}
for (i = 0; i < nstyles; ++i) {
if (scaleidx[i] >= 0) scaleval[i] = vals[scaleidx[i]];
for (int k = 0; k < nstyles; ++k) {
if (scaleidx[k] >= 0) scaleval[k] = vals[scaleidx[k]];
}
delete[] vals;
}
@ -386,14 +386,14 @@ double PairHybridScaled::single(int i, int j, int itype, int jtype, double rsq,
const int nvars = scalevars.size();
if (nvars > 0) {
double *vals = new double[nvars];
for (i = 0; i < nvars; ++i) {
j = input->variable->find(scalevars[i].c_str());
if (j < 0)
error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[i]);
vals[i] = input->variable->compute_equal(j);
for (int k = 0; k < nvars; ++k) {
int m = input->variable->find(scalevars[k].c_str());
if (m < 0)
error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[k]);
vals[k] = input->variable->compute_equal(m);
}
for (i = 0; i < nstyles; ++i) {
if (scaleidx[i] >= 0) scaleval[i] = vals[scaleidx[i]];
for (int k = 0; k < nstyles; ++k) {
if (scaleidx[k] >= 0) scaleval[k] = vals[scaleidx[k]];
}
delete[] vals;
}
@ -593,7 +593,7 @@ void PairHybridScaled::init_svector()
void PairHybridScaled::copy_svector(int itype, int jtype)
{
int n = 0;
Pair *this_style;
Pair *this_style = nullptr;
// fill svector array.
// copy data from active styles and use 0.0 for inactive ones