forked from lijiext/lammps
append all svector entries instead of copying over each other
This commit is contained in:
parent
cffe43c96c
commit
41d9dbff33
|
@ -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];
|
||||
}
|
||||
}
|
||||
|
||||
|
|
Loading…
Reference in New Issue