diff --git a/src/npair_full_bin_atomonly.cpp b/src/npair_full_bin_atomonly.cpp index 36f0ab8d6..8d4fc254b 100644 --- a/src/npair_full_bin_atomonly.cpp +++ b/src/npair_full_bin_atomonly.cpp @@ -1,96 +1,95 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #include "npair_full_bin_atomonly.h" #include "neighbor.h" #include "neigh_list.h" #include "atom.h" #include "atom_vec.h" #include "domain.h" #include "my_page.h" #include "error.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ NPairFullBinAtomonly::NPairFullBinAtomonly(LAMMPS *lmp) : NPair(lmp) {} /* ---------------------------------------------------------------------- binned neighbor list construction for all neighbors every neighbor pair appears in list of both atoms i and j ------------------------------------------------------------------------- */ void NPairFullBinAtomonly::build(NeighList *list) { int i,j,k,n,itype,jtype,ibin; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *neighptr; double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - tagint *tag = atom->tag; tagint *molecule = atom->molecule; int nlocal = atom->nlocal; if (includegroup) nlocal = atom->nfirst; int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; MyPage *ipage = list->ipage; int inum = 0; ipage->reset(); for (i = 0; i < nlocal; i++) { n = 0; neighptr = ipage->vget(); itype = type[i]; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; // loop over all atoms in surrounding bins in stencil including self // skip i = j ibin = coord2bin(x[i]); for (k = 0; k < nstencil; k++) { for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { if (i == j) continue; jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; if (rsq <= cutneighsq[itype][jtype]) neighptr[n++] = j; } } ilist[inum++] = i; firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; list->gnum = 0; }