53 lines
1.7 KiB
C++
53 lines
1.7 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_half_multi_old_3d.h"
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#include "atom.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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NStencilHalfMultiOld3d::NStencilHalfMultiOld3d(LAMMPS *lmp) : NStencil(lmp) {}
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/* ----------------------------------------------------------------------
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create stencil based on bin geometry and cutoff
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------------------------------------------------------------------------- */
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void NStencilHalfMultiOld3d::create()
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{
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int i, j, k, n;
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double rsq, typesq;
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int *s;
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double *distsq;
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int ntypes = atom->ntypes;
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for (int itype = 1; itype <= ntypes; itype++) {
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typesq = cuttypesq[itype];
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s = stencil_multi_old[itype];
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distsq = distsq_multi_old[itype];
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n = 0;
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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 (k > 0 || j > 0 || (j == 0 && i > 0)) {
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rsq = bin_distance(i, j, k);
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if (rsq < typesq) {
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distsq[n] = rsq;
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s[n++] = k * mbiny * mbinx + j * mbinx + i;
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}
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}
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nstencil_multi_old[itype] = n;
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}
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}
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