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Fix issues with sorting neigh list by cutoff distance

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This commit is contained in:
Stan Gerald Moore
2023-11-16 16:21:59 -07:00
parent 718cfc4562
commit 6f366b8c74
1 changed files with 11 additions and 8 deletions
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19
src/neighbor.cpp
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@ -1123,15 +1123,14 @@ int Neighbor::init_pair()
}
/* ----------------------------------------------------------------------
sort NeighRequests by cutoff distance
to find smallest list for trimming
sort NeighRequests by cutoff distance for trimming
------------------------------------------------------------------------- */
void Neighbor::sort_requests()
{
NeighRequest *jrq;
NeighRequest *irq,*jrq;
int i,j,jmin;
double jcut;
double icut,jcut;
delete[] j_sorted;
j_sorted = new int[nrequest];
@ -1139,20 +1138,24 @@ void Neighbor::sort_requests()
for (i = 0; i < nrequest; i++)
j_sorted[i] = i;
for (i = 0; i < nrequest; i++) {
double cutoff_min = cutneighmax;
for (i = 0; i < nrequest-1; i++) {
irq = requests[j_sorted[i]];
if (irq->cut) icut = irq->cutoff;
else icut = cutneighmax;
double cutoff_min = icut;
jmin = i;
for (j = i; j < nrequest-1; j++) {
for (j = i+1; j < nrequest; j++) {
jrq = requests[j_sorted[j]];
if (jrq->cut) jcut = jrq->cutoff;
else jcut = cutneighmax;
if (jcut <= cutoff_min) {
if (jcut < cutoff_min) {
cutoff_min = jcut;
jmin = j;
}
}
int tmp = j_sorted[i];
j_sorted[i] = j_sorted[jmin];
j_sorted[jmin] = tmp;