133 lines
3.9 KiB
C++
133 lines
3.9 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing authors:
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James Larentzos and Timothy I. Mattox (Engility Corporation)
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------------------------------------------------------------------------- */
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#include "npair_halffull_newton_ssa.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "atom.h"
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#include "atom_vec.h"
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#include "molecule.h"
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#include "domain.h"
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#include "my_page.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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// allocate space for static class variable
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// prototype for non-class function
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static int *ssaAIRptr;
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static int cmp_ssaAIR(const void *, const void *);
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/* ---------------------------------------------------------------------- */
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NPairHalffullNewtonSSA::NPairHalffullNewtonSSA(LAMMPS *lmp) : NPair(lmp) {}
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/* ----------------------------------------------------------------------
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build half list from full list for use by Shardlow Spliting Algorithm
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pair stored once if i,j are both owned and i < j
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if j is ghost, only store if j coords are "above and to the right" of i
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works if full list is a skip list
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------------------------------------------------------------------------- */
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void NPairHalffullNewtonSSA::build(NeighList *list)
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{
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int i,j,ii,jj,n,jnum,joriginal;
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int *neighptr,*jlist;
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int nlocal = atom->nlocal;
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int *ssaAIR = atom->ssaAIR;
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int *ilist = list->ilist;
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int *numneigh = list->numneigh;
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int **firstneigh = list->firstneigh;
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MyPage<int> *ipage = list->ipage;
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int *ilist_full = list->listfull->ilist;
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int *numneigh_full = list->listfull->numneigh;
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int **firstneigh_full = list->listfull->firstneigh;
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int inum_full = list->listfull->inum;
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int inum = 0;
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ipage->reset();
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// loop over parent full list
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for (ii = 0; ii < inum_full; ii++) {
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int AIRct[8] = { 0 };
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n = 0;
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neighptr = ipage->vget();
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i = ilist_full[ii];
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// loop over full neighbor list
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jlist = firstneigh_full[i];
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jnum = numneigh_full[i];
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for (jj = 0; jj < jnum; jj++) {
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joriginal = jlist[jj];
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j = joriginal & NEIGHMASK;
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if (j < nlocal) {
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if (i > j) continue;
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++(AIRct[0]);
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} else {
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if (ssaAIR[j] < 2) continue; // skip ghost atoms not in AIR
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++(AIRct[ssaAIR[j] - 1]);
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}
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neighptr[n++] = joriginal;
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}
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ilist[inum++] = i;
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firstneigh[i] = neighptr;
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numneigh[i] = n;
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ipage->vgot(n);
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if (ipage->status())
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error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
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// sort the locals+ghosts in the neighbor list by their ssaAIR number
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ssaAIRptr = atom->ssaAIR;
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qsort(&(neighptr[0]), n, sizeof(int), cmp_ssaAIR);
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// do a prefix sum on the counts to turn them into indexes
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list->ndxAIR_ssa[i][0] = AIRct[0];
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for (int ndx = 1; ndx < 8; ++ndx) {
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list->ndxAIR_ssa[i][ndx] = AIRct[ndx] + list->ndxAIR_ssa[i][ndx - 1];
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}
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}
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list->inum = inum;
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}
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/* ----------------------------------------------------------------------
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comparison function invoked by qsort()
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accesses static class member ssaAIRptr, set before call to qsort()
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------------------------------------------------------------------------- */
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static int cmp_ssaAIR(const void *iptr, const void *jptr)
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{
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int i = *((int *) iptr);
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int j = *((int *) jptr);
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if (ssaAIRptr[i] < ssaAIRptr[j]) return -1;
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if (ssaAIRptr[i] > ssaAIRptr[j]) return 1;
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return 0;
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}
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