1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "nstencil_half_multi_3d_newtoff.h"
#include "atom.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NStencilHalfMulti3dNewtoff::
NStencilHalfMulti3dNewtoff(LAMMPS *lmp) : NStencil(lmp) {}
/* ----------------------------------------------------------------------
create stencil based on bin geometry and cutoff
------------------------------------------------------------------------- */
void NStencilHalfMulti3dNewtoff::create()
{
int i,j,k,n;
double rsq,typesq;
int *s;
double *distsq;
int ntypes = atom->ntypes;
for (int itype = 1; itype <= ntypes; itype++) {
typesq = cuttypesq[itype];
s = stencil_multi[itype];
distsq = distsq_multi[itype];
n = 0;
for (k = -sz; k <= sz; k++)
for (j = -sy; j <= sy; j++)
for (i = -sx; i <= sx; i++) {
rsq = bin_distance(i,j,k);
if (rsq < typesq) {
distsq[n] = rsq;
s[n++] = k*mbiny*mbinx + j*mbinx + i;
}
}
nstencil_multi[itype] = n;
}
}