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Consolidating some skip npair classes

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This commit is contained in:
jtclemm
2023-12-09 22:00:22 -07:00
parent a365cb15b0
commit bab9fc5533
20 changed files with 214 additions and 1056 deletions
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49
src/npair_skip_respa.cpp
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@ -23,7 +23,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairSkipRespa::NPairSkipRespa(LAMMPS *lmp) : NPair(lmp) {}
template<int TRIM>
NPairSkipRespaTemp<TRIM>::NPairSkipRespaTemp(LAMMPS *lmp) : NPair(lmp) {}
/* ----------------------------------------------------------------------
build skip list for subset of types from parent list
@ -31,7 +32,8 @@ NPairSkipRespa::NPairSkipRespa(LAMMPS *lmp) : NPair(lmp) {}
this is for respa lists, copy the inner/middle values from parent
------------------------------------------------------------------------- */
void NPairSkipRespa::build(NeighList *list)
template<int TRIM>
void NPairSkipRespaTemp<TRIM>::build(NeighList *list)
{
int i, j, ii, jj, n, itype, jnum, joriginal, n_inner, n_middle;
int *neighptr, *jlist, *neighptr_inner, *neighptr_middle;
@ -76,6 +78,11 @@ void NPairSkipRespa::build(NeighList *list)
ipage_inner->reset();
if (respamiddle) ipage_middle->reset();
double **x = atom->x;
double xtmp, ytmp, ztmp;
double delx, dely, delz, rsq;
double cutsq_custom = cutoff_custom * cutoff_custom;
// loop over atoms in other list
// skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J]
@ -85,6 +92,12 @@ void NPairSkipRespa::build(NeighList *list)
itype = type[i];
if (iskip[itype]) continue;
if (TRIM) {
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
}
n = n_inner = 0;
neighptr = ipage->vget();
neighptr_inner = ipage_inner->vget();
@ -102,6 +115,15 @@ void NPairSkipRespa::build(NeighList *list)
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
}
neighptr[n++] = joriginal;
}
@ -114,6 +136,15 @@ void NPairSkipRespa::build(NeighList *list)
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
}
neighptr_inner[n_inner++] = joriginal;
}
@ -127,6 +158,15 @@ void NPairSkipRespa::build(NeighList *list)
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
}
neighptr_middle[n_middle++] = joriginal;
}
}
@ -158,3 +198,8 @@ void NPairSkipRespa::build(NeighList *list)
list->inum_inner = inum;
if (respamiddle) list->inum_middle = inum;
}
namespace LAMMPS_NS {
template class NPairSkipRespaTemp<0>;
template class NPairSkipRespaTemp<1>;
}