new neighbor list changes

src/nstencil_half_multi_3d_newton.cpp

@@ -0,0 +1,55 @@
+/* ----------------------------------------------------------------------
+   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_newton.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "atom.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NStencilHalfMulti3dNewton::
+NStencilHalfMulti3dNewton(LAMMPS *lmp) : NStencil(lmp) {}
+
+/* ----------------------------------------------------------------------
+   create stencil based on bin geometry and cutoff
+------------------------------------------------------------------------- */
+
+void NStencilHalfMulti3dNewton::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 = 0; k <= sz; k++)
+      for (j = -sy; j <= sy; j++)
+        for (i = -sx; i <= sx; i++)
+          if (k > 0 || j > 0 || (j == 0 && i > 0)) {
+            rsq = bin_distance(i,j,k);
+            if (rsq < typesq) {
+              distsq[n] = rsq;
+              s[n++] = k*mbiny*mbinx + j*mbinx + i;
+            }
+          }
+    nstencil_multi[itype] = n;
+  }
+}