ICODE-ADC/lammps
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use pairwise cutoff for trimming unless a custom cutoff if given

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This commit is contained in:
Axel Kohlmeyer
2025-03-05 04:17:38 -05:00
parent b433c8cb77
commit 47cea8e1ba
5 changed files with 47 additions and 25 deletions
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9
src/npair_skip.cpp
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@ -37,7 +37,7 @@ NPairSkipTemp<TRIM>::NPairSkipTemp(LAMMPS *lmp) : NPair(lmp) {}
template<int TRIM>
void NPairSkipTemp<TRIM>::build(NeighList *list)
{
int i, j, ii, jj, n, itype, jnum, joriginal;
int i, j, ii, jj, n, itype, jtype, jnum, joriginal;
int *neighptr, *jlist;
int *type = atom->type;
@ -94,7 +94,8 @@ void NPairSkipTemp<TRIM>::build(NeighList *list)
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (!molskip && ijskip[itype][type[j]]) continue;
jtype = type[j];
if (!molskip && ijskip[itype][jtype]) continue;
if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue;
if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue;
@ -103,7 +104,9 @@ void NPairSkipTemp<TRIM>::build(NeighList *list)
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cutneighsq[itype][jtype];
if (rsq > cutsq_trim) continue;
}
neighptr[n++] = joriginal;