Renaming multi2->multi in nstencil

2020-12-19 17:45:46 -07:00
parent 1c52ff15c3
commit 5d097845e7
15 changed files with 200 additions and 200 deletions
--- a/src/nstencil_half_multi_3d.cpp
+++ b/src/nstencil_half_multi_3d.cpp
@ -0,0 +1,109 @@
+/* ----------------------------------------------------------------------
+   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.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "nbin.h"
+#include "memory.h"
+#include "atom.h"
+#include <math.h>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NStencilHalfMulti3d::NStencilHalfMulti3d(LAMMPS *lmp) :
+  NStencil(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+void NStencilHalfMulti3d::set_stencil_properties()
+{
+  int n = atom->ntypes;
+  int i, j;
+
+  // Cross types: use full stencil, looking one way through hierarchy
+  // smaller -> larger => use full stencil in larger bin
+  // larger -> smaller => no nstencil required
+  // If cut offs are same, use half stencil
+
+  for (i = 1; i <= n; i++) {
+    for (j = 1; j <= n; j++) {
+      if(cutneighsq[i][i] > cutneighsq[j][j]) continue;
+
+      stencil_skip[i][j] = 0;
+      
+      if(cutneighsq[i][i] == cutneighsq[j][j]){
+        stencil_half[i][j] = 1;
+        stencil_bin_type[i][j] = i;
+      } else {
+        stencil_half[i][j] = 0;
+        stencil_bin_type[i][j] = j;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   create stencils based on bin geometry and cutoff
+------------------------------------------------------------------------- */
+
+void NStencilHalfMulti3d::create()
+{
+  int itype, jtype, bin_type, i, j, k, ns;
+  int n = atom->ntypes;
+  double cutsq;
+  
+  
+  for (itype = 1; itype <= n; itype++) {
+    for (jtype = 1; jtype <= n; jtype++) {
+      if (stencil_skip[itype][jtype]) continue;
+      
+      ns = 0;
+      
+      sx = stencil_sx_multi[itype][jtype];
+      sy = stencil_sy_multi[itype][jtype];
+      sz = stencil_sz_multi[itype][jtype];
+      
+      mbinx = stencil_mbinx_multi[itype][jtype];
+      mbiny = stencil_mbiny_multi[itype][jtype];
+      mbinz = stencil_mbinz_multi[itype][jtype];
+      
+      bin_type = stencil_bin_type[itype][jtype];
+      
+      cutsq = cutneighsq[itype][jtype];
+      
+      if (stencil_half[itype][jtype]) {
+        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)) { 
+	            if (bin_distance_multi(i,j,k,bin_type) < cutsq)
+	              stencil_multi[itype][jtype][ns++] = 
+                          k*mbiny*mbinx + j*mbinx + i;
+	          }
+      } else {
+        for (k = -sz; k <= sz; k++)
+          for (j = -sy; j <= sy; j++)
+            for (i = -sx; i <= sx; i++)
+	          if (bin_distance_multi(i,j,k,bin_type) < cutsq)
+	            stencil_multi[itype][jtype][ns++] = 
+                        k*mbiny*mbinx + j*mbinx + i;
+      }
+      
+      nstencil_multi[itype][jtype] = ns;
+    }
+  }
+}
+