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Merge pull request #3900 from dsbolin/fix_srd_bugfixes

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Bug fixes for fix srd
This commit is contained in:
Axel Kohlmeyer
2023-08-24 11:52:46 -04:00
committed by GitHub
parent afc4e1d476 70dab54e79
commit dc3c8da52b
1 changed files with 5 additions and 2 deletions
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7
src/SRD/fix_srd.cpp
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@ -674,7 +674,7 @@ void FixSRD::pre_neighbor()
hi = nbin2z - 1;
}
for (iz = lo; iz < hi; iz++)
for (iz = lo; iz <= hi; iz++)
for (ix = 0; ix < nbin2x; ix++)
for (iy = 0; iy < nbin2y; iy++) {
ibin = iz * nbin2y * nbin2x + iy * nbin2x + ix;
@ -1423,6 +1423,7 @@ void FixSRD::collisions_multi()
tagint *tag = atom->tag;
int *mask = atom->mask;
int nlocal = atom->nlocal;
Big* bigfirst;
for (i = 0; i < nlocal; i++) {
if (!(mask[i] & groupbit)) continue;
@ -1443,8 +1444,8 @@ void FixSRD::collisions_multi()
k = binbig[ibin][m];
big = &biglist[k];
j = big->index;
if (j == jlast) continue;
type = big->type;
if ((j == jlast) && (type == typefirst)) continue;
if (type == SPHERE)
inside = inside_sphere(x[i], x[j], big);
@ -1498,6 +1499,7 @@ void FixSRD::collisions_multi()
t_first = t_remain;
jfirst = j;
typefirst = type;
bigfirst = big;
xscollfirst[0] = xscoll[0];
xscollfirst[1] = xscoll[1];
xscollfirst[2] = xscoll[2];
@ -1514,6 +1516,7 @@ void FixSRD::collisions_multi()
if (t_first == 0.0) break;
j = jlast = jfirst;
type = typefirst;
big = bigfirst;
xscoll[0] = xscollfirst[0];
xscoll[1] = xscollfirst[1];
xscoll[2] = xscollfirst[2];