109 lines
3.1 KiB
C++
Executable File
109 lines
3.1 KiB
C++
Executable File
/* ----------------------------------------------------------------------
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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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#include "nstencil_half_multi2_2d_tri.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "nbin.h"
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#include "memory.h"
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#include "atom.h"
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#include <math.h>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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NStencilHalfMulti22dTri::NStencilHalfMulti22d(LAMMPS *lmp) :
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NStencil(lmp) {}
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/* ---------------------------------------------------------------------- */
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void NStencilHalfMulti22d::set_stencil_properties()
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{
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int n = atom->ntypes;
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int i, j;
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// like -> like => use half stencil
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for (i = 1; i <= n; i++) {
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stencil_half[i][i] = 1;
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stencil_skip[i][i] = 0;
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stencil_bin_type[i][i] = i;
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stencil_cut[i][i] = sqrt(cutneighsq[i][i]);
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}
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// Cross types: 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 nstecil required
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// If cut offs are same, use existing type-type stencil
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for (i = 1; i <= n; i++) {
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for (j = 1; j <= n; j++) {
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if(i == j) continue;
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if(cuttypesq[i] > cuttypesq[j]) continue;
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stencil_skip[i][j] = 0;
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stencil_cut[i][j] = sqrt(cutneighsq[i][j]);
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if(cuttypesq[i] == cuttypesq[j]){
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stencil_half[i][j] = 1;
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stencil_bin_type[i][j] = i;
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} else {
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stencil_half[i][j] = 0;
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stencil_bin_type[i][j] = j;
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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 stencils based on bin geometry and cutoff
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------------------------------------------------------------------------- */
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void NStencilHalfMulti22d::create()
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{
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int itype, jtype, i, j, ns;
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int n = atom->ntypes;
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double cutsq;
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for (itype = 1; itype <= n; itype++) {
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for (jtype = 1; jtype <= n; jtype++) {
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if (stencil_skip[itype][jtype]) continue;
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ns = 0;
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sx = sx_multi2[itype][jtype];
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sy = sy_multi2[itype][jtype];
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mbinx = mbinx_multi2[itype][jtype];
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mbiny = mbiny_multi2[itype][jtype];
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cutsq = stencil_cut[itype][jtype];
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if (stencil_half[itype][jtype]) {
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for (j = 0; j <= sy; j++)
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for (i = -sx; i <= sx; i++)
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if (bin_distance(i,j,0) < cutsq)
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stencil_type[itype][jtype][ns++] = j*mbinx + i;
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} else {
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for (j = -sy; j <= sy; j++)
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for (i = -sx; i <= sx; i++)
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if (bin_distance(i,j,0) < cutsq)
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stencil_type[itype][jtype][ns++] = j*mbinx + i;
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}
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nstencil_multi2[itype][jtype] = ns;
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}
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}
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}
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