107 lines
3.3 KiB
C++
Executable File
107 lines
3.3 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_multi_3d_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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NStencilHalfMulti3dTri::NStencilHalfMulti3dTri(LAMMPS *lmp) :
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NStencil(lmp) {}
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/* ---------------------------------------------------------------------- */
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void NStencilHalfMulti3dTri::set_stencil_properties()
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{
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int n = n_multi_groups;
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int i, j;
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// Cross groups: 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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for (i = 0; i < n; i++) {
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for (j = 0; j < n; j++) {
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if(cutmultisq[i][i] > cutmultisq[j][j]) continue;
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flag_skip_multi[i][j] = 0;
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if(cutmultisq[i][i] == cutmultisq[j][j]){
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flag_half_multi[i][j] = 1;
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bin_group_multi[i][j] = i;
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} else {
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flag_half_multi[i][j] = 0;
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bin_group_multi[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 NStencilHalfMulti3dTri::create()
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{
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int igroup, jgroup, bin_group, i, j, k, ns;
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int n = n_multi_groups;
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double cutsq;
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for (igroup = 0; igroup < n; igroup++) {
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for (jgroup = 0; jgroup < n; jgroup++) {
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if (flag_skip_multi[igroup][jgroup]) continue;
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ns = 0;
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sx = stencil_sx_multi[igroup][jgroup];
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sy = stencil_sy_multi[igroup][jgroup];
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sz = stencil_sz_multi[igroup][jgroup];
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mbinx = stencil_mbinx_multi[igroup][jgroup];
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mbiny = stencil_mbiny_multi[igroup][jgroup];
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mbinz = stencil_mbinz_multi[igroup][jgroup];
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bin_group = bin_group_multi[igroup][jgroup];
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cutsq = cutmultisq[igroup][jgroup];
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if (flag_half_multi[igroup][jgroup]) {
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for (k = 0; k <= sz; k++)
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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_multi(i,j,k,bin_group) < cutsq)
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stencil_multi[igroup][jgroup][ns++] =
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k*mbiny*mbinx + j*mbinx + i;
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} else {
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for (k = -sz; k <= sz; k++)
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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_multi(i,j,k,bin_group) < cutsq)
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stencil_multi[igroup][jgroup][ns++] =
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k*mbiny*mbinx + j*mbinx + i;
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}
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nstencil_multi[igroup][jgroup] = ns;
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}
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}
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}
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