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append all svector entries instead of copying over each other

This commit is contained in:
Axel Kohlmeyer 2019-09-05 14:08:26 -04:00
parent cffe43c96c
commit 41d9dbff33
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 7 additions and 6 deletions
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13
src/pair_hybrid.cpp
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@ -363,12 +363,12 @@ void PairHybrid::flags()
if (styles[m]->compute_flag) compute_flag = 1;
}
// single_extra = min of all sub-style single_extra
// single_extra = sum of all sub-style single_extra
// allocate svector
single_extra = styles[0]->single_extra;
for (m = 1; m < nstyles; m++)
single_extra = MIN(single_extra,styles[m]->single_extra);
single_extra = 0;
for (m = 0; m < nstyles; m++)
single_extra += styles[m]->single_extra;
if (single_extra) {
delete [] svector;
@ -758,6 +758,7 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
double fone;
fforce = 0.0;
double esum = 0.0;
int n = 0;
for (int m = 0; m < nmap[itype][jtype]; m++) {
if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
@ -776,8 +777,8 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
// copy substyle extra values into hybrid's svector
if (single_extra && styles[map[itype][jtype][m]]->single_extra)
for (int n = 0; n < single_extra; n++)
svector[n] = styles[map[itype][jtype][m]]->svector[n];
for (int l = 0; l < styles[map[itype][jtype][m]]->single_extra; l++)
svector[n++] = styles[map[itype][jtype][m]]->svector[l];
}
}