143 lines
4.8 KiB
C++
143 lines
4.8 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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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#include "nstencil_multi.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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template<int HALF, int DIM_3D, int TRI>
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NStencilMulti<HALF, DIM_3D, TRI>::NStencilMulti(LAMMPS *lmp) : NStencil(lmp) {}
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/* ---------------------------------------------------------------------- */
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template<int HALF, int DIM_3D, int TRI>
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void NStencilMulti<HALF, DIM_3D, TRI>::set_stencil_properties()
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{
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int n = ncollections;
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int i, j;
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// FULL
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// Always look up neighbor using full stencil and neighbor's bin
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// Stencil cutoff set by i-j cutoff
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// HALF
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// Cross collections: use full stencil, looking one way through hierarchy
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// smaller -> larger => use full stencil in larger bin
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// larger -> smaller => no nstencil required
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// If cut offs are same, use half stencil
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// If triclinic, need full stencil
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for (i = 0; i < n; i++) {
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for (j = 0; j < n; j++) {
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if (HALF)
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if (cutcollectionsq[i][i] > cutcollectionsq[j][j]) continue;
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flag_skip_multi[i][j] = false;
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flag_half_multi[i][j] = false;
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flag_same_multi[i][j] = false;
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bin_collection_multi[i][j] = j;
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if (HALF) {
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if (cutcollectionsq[i][i] == cutcollectionsq[j][j]) {
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if (!TRI) flag_half_multi[i][j] = true;
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flag_same_multi[i][j] = true;
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bin_collection_multi[i][j] = i;
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}
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}
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}
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}
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}
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/* ----------------------------------------------------------------------
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create stencil based on bin geometry and cutoff
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------------------------------------------------------------------------- */
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template<int HALF, int DIM_3D, int TRI>
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void NStencilMulti<HALF, DIM_3D, TRI>::create()
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{
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int icollection, jcollection, bin_collection, i, j, k, ns, half_flag;
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int n = ncollections;
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double cutsq;
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for (icollection = 0; icollection < n; icollection++) {
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for (jcollection = 0; jcollection < n; jcollection++) {
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if (flag_skip_multi[icollection][jcollection]) {
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nstencil_multi[icollection][jcollection] = 0;
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continue;
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}
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ns = 0;
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sx = stencil_sx_multi[icollection][jcollection];
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sy = stencil_sy_multi[icollection][jcollection];
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sz = stencil_sz_multi[icollection][jcollection];
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mbinx = stencil_mbinx_multi[icollection][jcollection];
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mbiny = stencil_mbiny_multi[icollection][jcollection];
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mbinz = stencil_mbinz_multi[icollection][jcollection];
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bin_collection = bin_collection_multi[icollection][jcollection];
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cutsq = cutcollectionsq[icollection][jcollection];
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half_flag = flag_half_multi[icollection][jcollection];
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// Half and ortho stencils include central bin first
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// This preserves the historical order of the neighbor list
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// as the old npair classes used to separately parse the central bin first
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// This !TRI condition (and the one below) are now unnecessary
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// since triclinic only uses full stencils - kept the flags for clarity
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if (HALF && (!TRI))
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if (half_flag) stencil_multi[icollection][jcollection][ns++] = 0;
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// For half stencils, only the upper plane is needed
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int sy_min = sy;
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int sz_min = sz;
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if (HALF) {
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if (half_flag && (!DIM_3D)) sy_min = 0;
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if (half_flag && DIM_3D) sz_min = 0;
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}
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for (k = -sz_min; k <= sz; k++) {
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for (j = -sy_min; j <= sy; j++) {
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for (i = -sx; i <= sx; i++) {
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// Now only include "upper right" bins for half and ortho stencils
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if (HALF && (!TRI)) {
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if (half_flag) {
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if (DIM_3D) {
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if (k <= 0 && j <= 0 && (j != 0 || i <= 0)) continue;
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} else {
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if (j <= 0 && (j != 0 || i <= 0)) continue;
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}
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}
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}
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if (bin_distance_multi(i, j, k, bin_collection) < cutsq)
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stencil_multi[icollection][jcollection][ns++] = k * mbiny * mbinx + j * mbinx + i;
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}
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}
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}
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nstencil_multi[icollection][jcollection] = ns;
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}
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}
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}
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namespace LAMMPS_NS {
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template class NStencilMulti<0,0,0>;
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template class NStencilMulti<0,1,0>;
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template class NStencilMulti<1,0,0>;
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template class NStencilMulti<1,0,1>;
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template class NStencilMulti<1,1,0>;
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template class NStencilMulti<1,1,1>;
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}
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