92 lines
3.1 KiB
C++
92 lines
3.1 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_old.h"
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#include "atom.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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NStencilMultiOld<HALF, DIM_3D, TRI>::NStencilMultiOld(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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template<int HALF, int DIM_3D, int TRI>
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void NStencilMultiOld<HALF, DIM_3D, TRI>::create()
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{
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int i, j, k, n, itype;
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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 half stencils, only the upper plane is needed
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// for triclinic, need to use full stencil in all dims
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// not a half stencil in y
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// b/c transforming orthog -> lambda -> orthog for ghost atoms
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// with an added PBC offset can shift both coords by epsilon
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// thus for an I/J owned/ghost pair, the xy coords
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// and bin assignments can be different on I proc vs J proc
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int sy_min = sy;
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int sz_min = sz;
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if ((!TRI) && HALF && (!DIM_3D)) sy_min = 0;
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if ((!TRI) && HALF && DIM_3D) sz_min = 0;
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for (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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// 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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if (HALF && (!TRI)) s[n++] = 0;
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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 && (!DIM_3D) && (!TRI))
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if (j <= 0 && (j != 0 || i <= 0)) continue;
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if (HALF && DIM_3D && (!TRI))
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if (k <= 0 && j <= 0 && (j != 0 || i <= 0)) continue;
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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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}
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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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namespace LAMMPS_NS {
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template class NStencilMultiOld<0,0,0>;
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template class NStencilMultiOld<0,1,0>;
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template class NStencilMultiOld<1,0,0>;
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template class NStencilMultiOld<1,0,1>;
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template class NStencilMultiOld<1,1,0>;
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template class NStencilMultiOld<1,1,1>;
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}
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