// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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 "nstencil_half_multi_3d.h" #include "neighbor.h" #include "neigh_list.h" #include "nbin.h" #include "memory.h" #include "atom.h" #include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ NStencilHalfMulti3d::NStencilHalfMulti3d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ void NStencilHalfMulti3d::set_stencil_properties() { int n = ncollections; int i, j; // Cross collections: use full stencil, looking one way through hierarchy // smaller -> larger => use full stencil in larger bin // larger -> smaller => no nstencil required // If cut offs are same, use half stencil for (i = 0; i < n; i++) { for (j = 0; j < n; j++) { if(cutcollectionsq[i][i] > cutcollectionsq[j][j]) continue; flag_skip_multi[i][j] = 0; if(cutcollectionsq[i][i] == cutcollectionsq[j][j]){ flag_half_multi[i][j] = 1; bin_collection_multi[i][j] = i; } else { flag_half_multi[i][j] = 0; bin_collection_multi[i][j] = j; } } } } /* ---------------------------------------------------------------------- create stencils based on bin geometry and cutoff ------------------------------------------------------------------------- */ void NStencilHalfMulti3d::create() { int icollection, jcollection, bin_collection, i, j, k, ns; int n = ncollections; double cutsq; for (icollection = 0; icollection < n; icollection++) { for (jcollection = 0; jcollection < n; jcollection++) { if (flag_skip_multi[icollection][jcollection]) { nstencil_multi[icollection][jcollection] = 0; continue; } ns = 0; sx = stencil_sx_multi[icollection][jcollection]; sy = stencil_sy_multi[icollection][jcollection]; sz = stencil_sz_multi[icollection][jcollection]; mbinx = stencil_mbinx_multi[icollection][jcollection]; mbiny = stencil_mbiny_multi[icollection][jcollection]; mbinz = stencil_mbinz_multi[icollection][jcollection]; bin_collection = bin_collection_multi[icollection][jcollection]; cutsq = cutcollectionsq[icollection][jcollection]; if (flag_half_multi[icollection][jcollection]) { for (k = 0; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) if (k > 0 || j > 0 || (j == 0 && i > 0)) { if (bin_distance_multi(i,j,k,bin_collection) < cutsq) stencil_multi[icollection][jcollection][ns++] = k*mbiny*mbinx + j*mbinx + i; } } else { for (k = -sz; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) if (bin_distance_multi(i,j,k,bin_collection) < cutsq) stencil_multi[icollection][jcollection][ns++] = k*mbiny*mbinx + j*mbinx + i; } nstencil_multi[icollection][jcollection] = ns; } } }