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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11
src/npair_halffull.cpp
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@ -50,7 +50,7 @@ NPairHalffull<NEWTON, TRI, TRIM>::NPairHalffull(LAMMPS *lmp) : NPair(lmp) {}
template<int NEWTON, int TRI, int TRIM>
void NPairHalffull<NEWTON, TRI, TRIM>::build(NeighList *list)
{
int i, j, ii, jj, n, jnum, joriginal;
int i, j, ii, jj, n, jnum, joriginal, itype, jtype;
int *neighptr, *jlist;
double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
@ -58,6 +58,7 @@ void NPairHalffull<NEWTON, TRI, TRIM>::build(NeighList *list)
double **x = atom->x;
int nlocal = atom->nlocal;
int *type = atom->type;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
@ -85,6 +86,7 @@ void NPairHalffull<NEWTON, TRI, TRIM>::build(NeighList *list)
// loop over parent full list
i = ilist_full[ii];
itype = type[i];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
@ -95,6 +97,7 @@ void NPairHalffull<NEWTON, TRI, TRIM>::build(NeighList *list)
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
jtype = type[j];
if (NEWTON) {
if (j < nlocal) {
@ -121,7 +124,8 @@ void NPairHalffull<NEWTON, TRI, TRIM>::build(NeighList *list)
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;
@ -133,7 +137,8 @@ void NPairHalffull<NEWTON, TRI, TRIM>::build(NeighList *list)
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;