Labelling stencils half/full, removing unnecessary newton on/off designation

src/neighbor.cpp

@@ -1660,9 +1660,15 @@ int Neighbor::choose_stencil(NeighRequest *rq)
   else if (rq->newton == 1) newtflag = 1;
   else if (rq->newton == 2) newtflag = 0;
 
-  //printf("STENCIL RQ FLAGS: hff %d %d n %d g %d s %d newtflag %d\n",
+  // request a full stencil if building full neighbor list or newton is off
+
+  int fullflag = 0;
+  if (rq->full) fullflag = 1;
+  if (!newtflag) fullflag = 1;
+
+  //printf("STENCIL RQ FLAGS: hff %d %d n %d g %d s %d newtflag %d fullflag %d\n",
   //       rq->half,rq->full,rq->newton,rq->ghost,rq->ssa,
-  //       newtflag);
+  //       newtflag, fullflag);
 
   // use request and system settings to match exactly one NStencil class mask
   // checks are bitwise using NeighConst bit masks
@@ -1672,24 +1678,15 @@ int Neighbor::choose_stencil(NeighRequest *rq)
   for (int i = 0; i < nsclass; i++) {
     mask = stencilmasks[i];
 
-    //printf("III %d: half %d full %d newton %d newtoff %d ghost %d ssa %d\n",
+    //printf("III %d: half %d full %d ghost %d ssa %d\n",
-    //       i,mask & NS_HALF,mask & NS_FULL,mask & NS_NEWTON,
+    //       i,mask & NS_HALF,mask & NS_FULL,mask & NS_GHOST,mask & NS_SSA);
-    //       mask & NS_NEWTOFF,mask & NS_GHOST,mask & NS_SSA);
 
     // exactly one of half or full is set and must match
 
-    if (rq->half) {
+    if (fullflag) {
-      if (!(mask & NS_HALF)) continue;
-    } else if (rq->full) {
       if (!(mask & NS_FULL)) continue;
-    }
+    } else {
-
+      if (!(mask & NS_HALF)) continue;
-    // newtflag is on or off and must match
-
-    if (newtflag) {
-      if (!(mask & NS_NEWTON)) continue;
-    } else if (!newtflag) {
-      if (!(mask & NS_NEWTOFF)) continue;
     }
 
     // require match of these request flags and mask bits

src/neighbor.h

@@ -248,13 +248,11 @@ namespace NeighConst {
   static const int NS_FULL          = 1<<3;
   static const int NS_2D            = 1<<4;
   static const int NS_3D            = 1<<5;
-  static const int NS_NEWTON        = 1<<6;
+  static const int NS_ORTHO         = 1<<6;
-  static const int NS_NEWTOFF       = 1<<7;
+  static const int NS_TRI           = 1<<7;
-  static const int NS_ORTHO         = 1<<8;
+  static const int NS_GHOST         = 1<<8;
-  static const int NS_TRI           = 1<<9;
+  static const int NS_SSA           = 1<<9;
-  static const int NS_GHOST         = 1<<10;
+  static const int NS_MULTI2        = 1<<10;
-  static const int NS_SSA           = 1<<11;
-  static const int NS_MULTI2        = 1<<12;
 
   static const int NP_NSQ           = 1<<0;
   static const int NP_BIN           = 1<<1;

src/nstencil_full_bin_2d.h

@@ -15,8 +15,7 @@
 
 NStencilStyle(full/bin/2d,
               NStencilFullBin2d,
-              NS_FULL | NS_BIN | NS_2D |
+              NS_FULL | NS_BIN | NS_2D | NS_ORTHO | NS_TRI)
-              NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
 

src/nstencil_full_bin_3d.h

@@ -15,8 +15,7 @@
 
 NStencilStyle(full/bin/3d,
               NStencilFullBin3d,
-              NS_FULL | NS_BIN | NS_3D |
+              NS_FULL | NS_BIN | NS_3D | NS_ORTHO | NS_TRI)
-              NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
 

src/nstencil_full_ghost_bin_2d.h

@@ -15,8 +15,7 @@
 
 NStencilStyle(full/ghost/bin/2d,
               NStencilFullGhostBin2d,
-              NS_FULL | NS_GHOST | NS_BIN | NS_2D |
+              NS_FULL | NS_GHOST | NS_BIN | NS_2D | NS_ORTHO | NS_TRI)
-              NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
 

src/nstencil_full_ghost_bin_3d.h

@@ -15,8 +15,7 @@
 
 NStencilStyle(full/ghost/bin/3d,
               NStencilFullGhostBin3d,
-              NS_FULL | NS_GHOST | NS_BIN | NS_3D |
+              NS_FULL | NS_GHOST | NS_BIN | NS_3D | NS_ORTHO | NS_TRI)
-              NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
 

src/nstencil_full_multi2_3d.h

@@ -14,9 +14,7 @@
 #ifdef NSTENCIL_CLASS
 
 NStencilStyle(full/multi/tiered/3d,
-              NStencilFullMultiTiered3d,
+              NStencilFullMultiTiered3d, NS_FULL | NS_Multi_Tiered | NS_3D | NS_ORTHO | NS_TRI)
-              NS_FULL | NS_Multi_Tiered | NS_3D |
-              NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
 

src/nstencil_full_multi_2d.h

@@ -15,8 +15,7 @@
 
 NStencilStyle(full/multi/2d,
               NStencilFullMulti2d,
-              NS_FULL | NS_MULTI | NS_2D |
+              NS_FULL | NS_MULTI | NS_2D | NS_ORTHO | NS_TRI)
-              NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
 

src/nstencil_full_multi_3d.h

@@ -15,8 +15,7 @@
 
 NStencilStyle(full/multi/3d,
               NStencilFullMulti3d,
-              NS_FULL | NS_MULTI | NS_3D |
+              NS_FULL | NS_MULTI | NS_3D | NS_ORTHO | NS_TRI)
-              NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
 
 #else
 

src/nstencil_half_bin_2d.cpp

@@ -11,19 +11,19 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "nstencil_half_bin_2d_newton.h"
+#include "nstencil_half_bin_2d.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfBin2dNewton::NStencilHalfBin2dNewton(LAMMPS *lmp) : NStencil(lmp) {}
+NStencilHalfBin2d::NStencilHalfBin2d(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
 ------------------------------------------------------------------------- */
 
-void NStencilHalfBin2dNewton::create()
+void NStencilHalfBin2d::create()
 {
   int i,j;
 

src/nstencil_half_bin_2d.h

@@ -13,23 +13,23 @@
 
 #ifdef NSTENCIL_CLASS
 
-NStencilStyle(half/bin/3d/newton,
+NStencilStyle(half/bin/2d,
-              NStencilHalfBin3dNewton,
+              NStencilHalfBin2d,
-              NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_ORTHO)
+              NS_HALF | NS_BIN | NS_2D | NS_ORTHO)
 
 #else
 
-#ifndef LMP_NSTENCIL_HALF_BIN_3D_NEWTON_H
+#ifndef LMP_NSTENCIL_HALF_BIN_2D_H
-#define LMP_NSTENCIL_HALF_BIN_3D_NEWTON_H
+#define LMP_NSTENCIL_HALF_BIN_2D_H
 
 #include "nstencil.h"
 
 namespace LAMMPS_NS {
 
-class NStencilHalfBin3dNewton : public NStencil {
+class NStencilHalfBin2d : public NStencil {
  public:
-  NStencilHalfBin3dNewton(class LAMMPS *);
+  NStencilHalfBin2d(class LAMMPS *);
-  ~NStencilHalfBin3dNewton() {}
+  ~NStencilHalfBin2d() {}
   void create();
 };
 

src/nstencil_half_bin_2d_newtoff.cpp

@@ -1,37 +0,0 @@
-/* ----------------------------------------------------------------------
-   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_bin_2d_newtoff.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-NStencilHalfBin2dNewtoff::NStencilHalfBin2dNewtoff(LAMMPS *lmp) :
-  NStencil(lmp) {}
-
-/* ----------------------------------------------------------------------
-   create stencil based on bin geometry and cutoff
-------------------------------------------------------------------------- */
-
-void NStencilHalfBin2dNewtoff::create()
-{
-  int i,j;
-
-  nstencil = 0;
-
-  for (j = -sy; j <= sy; j++)
-    for (i = -sx; i <= sx; i++)
-      if (bin_distance(i,j,0) < cutneighmaxsq)
-        stencil[nstencil++] = j*mbinx + i;
-}

src/nstencil_half_bin_2d_newtoff.h

@@ -1,43 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/bin/2d/newtoff,
-              NStencilHalfBin2dNewtoff,
-              NS_HALF | NS_BIN | NS_2D | NS_NEWTOFF | NS_ORTHO | NS_TRI)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_BIN_2D_NEWTOFF_H
-#define LMP_NSTENCIL_HALF_BIN_2D_NEWTOFF_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfBin2dNewtoff : public NStencil {
- public:
-  NStencilHalfBin2dNewtoff(class LAMMPS *);
-  ~NStencilHalfBin2dNewtoff() {}
-  void create();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_bin_2d_newton_tri.h

@@ -1,43 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/bin/2d/newton/tri,
-              NStencilHalfBin2dNewtonTri,
-              NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_TRI)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_BIN_2D_NEWTON_TRI_H
-#define LMP_NSTENCIL_HALF_BIN_2D_NEWTON_TRI_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfBin2dNewtonTri : public NStencil {
- public:
-  NStencilHalfBin2dNewtonTri(class LAMMPS *);
-  ~NStencilHalfBin2dNewtonTri() {}
-  void create();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_bin_2d_tri.cpp

@@ -11,20 +11,20 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "nstencil_half_bin_2d_newton_tri.h"
+#include "nstencil_half_bin_2d_tri.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfBin2dNewtonTri::NStencilHalfBin2dNewtonTri(LAMMPS *lmp) :
+NStencilHalfBin2dTri::NStencilHalfBin2dTri(LAMMPS *lmp) :
   NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
 ------------------------------------------------------------------------- */
 
-void NStencilHalfBin2dNewtonTri::create()
+void NStencilHalfBin2dTri::create()
 {
   int i,j;
 

src/nstencil_half_bin_2d_tri.h

@@ -13,23 +13,23 @@
 
 #ifdef NSTENCIL_CLASS
 
-NStencilStyle(half/bin/2d/newton,
+NStencilStyle(half/bin/2d/tri,
-              NStencilHalfBin2dNewton,
+              NStencilHalfBin2dTri,
-              NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_ORTHO)
+              NS_HALF | NS_BIN | NS_2D | NS_TRI)
 
 #else
 
-#ifndef LMP_NSTENCIL_HALF_BIN_2D_NEWTON_H
+#ifndef LMP_NSTENCIL_HALF_BIN_2D_TRI_H
-#define LMP_NSTENCIL_HALF_BIN_2D_NEWTON_H
+#define LMP_NSTENCIL_HALF_BIN_2D_TRI_H
 
 #include "nstencil.h"
 
 namespace LAMMPS_NS {
 
-class NStencilHalfBin2dNewton : public NStencil {
+class NStencilHalfBin2dTri : public NStencil {
  public:
-  NStencilHalfBin2dNewton(class LAMMPS *);
+  NStencilHalfBin2dTri(class LAMMPS *);
-  ~NStencilHalfBin2dNewton() {}
+  ~NStencilHalfBin2dTri() {}
   void create();
 };
 

src/nstencil_half_bin_3d.cpp

@@ -11,19 +11,19 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "nstencil_half_bin_3d_newton.h"
+#include "nstencil_half_bin_3d.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfBin3dNewton::NStencilHalfBin3dNewton(LAMMPS *lmp) : NStencil(lmp) {}
+NStencilHalfBin3d::NStencilHalfBin3d(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
 ------------------------------------------------------------------------- */
 
-void NStencilHalfBin3dNewton::create()
+void NStencilHalfBin3d::create()
 {
   int i,j,k;
 

src/nstencil_half_bin_3d.h

@@ -13,23 +13,23 @@
 
 #ifdef NSTENCIL_CLASS
 
-NStencilStyle(half/multi/2d/newton,
+NStencilStyle(half/bin/3d,
-              NStencilHalfMulti2dNewton,
+              NStencilHalfBin3d,
-              NS_HALF | NS_MULTI | NS_2D | NS_NEWTON | NS_ORTHO)
+              NS_HALF | NS_BIN | NS_3D | NS_ORTHO)
 
 #else
 
-#ifndef LMP_NSTENCIL_HALF_MULTI_2D_NEWTON_H
+#ifndef LMP_NSTENCIL_HALF_BIN_3D_H
-#define LMP_NSTENCIL_HALF_MULTI_2D_NEWTON_H
+#define LMP_NSTENCIL_HALF_BIN_3D_H
 
 #include "nstencil.h"
 
 namespace LAMMPS_NS {
 
-class NStencilHalfMulti2dNewton : public NStencil {
+class NStencilHalfBin3d : public NStencil {
  public:
-  NStencilHalfMulti2dNewton(class LAMMPS *);
+  NStencilHalfBin3d(class LAMMPS *);
-  ~NStencilHalfMulti2dNewton() {}
+  ~NStencilHalfBin3d() {}
   void create();
 };
 

src/nstencil_half_bin_3d_newtoff.cpp

@@ -1,38 +0,0 @@
-/* ----------------------------------------------------------------------
-   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_bin_3d_newtoff.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-NStencilHalfBin3dNewtoff::NStencilHalfBin3dNewtoff(LAMMPS *lmp) :
-  NStencil(lmp) {}
-
-/* ----------------------------------------------------------------------
-   create stencil based on bin geometry and cutoff
-------------------------------------------------------------------------- */
-
-void NStencilHalfBin3dNewtoff::create()
-{
-  int i,j,k;
-
-  nstencil = 0;
-
-  for (k = -sz; k <= sz; k++)
-    for (j = -sy; j <= sy; j++)
-      for (i = -sx; i <= sx; i++)
-        if (bin_distance(i,j,k) < cutneighmaxsq)
-          stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
-}

src/nstencil_half_bin_3d_newtoff.h

@@ -1,43 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/bin/3d/newtoff,
-              NStencilHalfBin3dNewtoff,
-              NS_HALF | NS_BIN | NS_3D | NS_NEWTOFF | NS_ORTHO | NS_TRI)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_BIN_3D_NEWTOFF_H
-#define LMP_NSTENCIL_HALF_BIN_3D_NEWTOFF_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfBin3dNewtoff : public NStencil {
- public:
-  NStencilHalfBin3dNewtoff(class LAMMPS *);
-  ~NStencilHalfBin3dNewtoff() {}
-  void create();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_bin_3d_newton_tri.h

@@ -1,43 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/bin/3d/newton/tri,
-              NStencilHalfBin3dNewtonTri,
-              NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_TRI)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_BIN_3D_NEWTON_TRI_H
-#define LMP_NSTENCIL_HALF_BIN_3D_NEWTON_TRI_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfBin3dNewtonTri : public NStencil {
- public:
-  NStencilHalfBin3dNewtonTri(class LAMMPS *);
-  ~NStencilHalfBin3dNewtonTri() {}
-  void create();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_bin_3d_tri.cpp

@@ -11,20 +11,20 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "nstencil_half_bin_3d_newton_tri.h"
+#include "nstencil_half_bin_3d_tri.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfBin3dNewtonTri::NStencilHalfBin3dNewtonTri(LAMMPS *lmp) :
+NStencilHalfBin3dTri::NStencilHalfBin3dTri(LAMMPS *lmp) :
   NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
 ------------------------------------------------------------------------- */
 
-void NStencilHalfBin3dNewtonTri::create()
+void NStencilHalfBin3dTri::create()
 {
   int i,j,k;
 

src/nstencil_half_bin_3d_tri.h

@@ -13,23 +13,23 @@
 
 #ifdef NSTENCIL_CLASS
 
-NStencilStyle(half/multi/3d/newton,
+NStencilStyle(half/bin/3d/tri,
-              NStencilHalfMulti3dNewton,
+              NStencilHalfBin3dTri,
-              NS_HALF | NS_MULTI | NS_3D | NS_NEWTON | NS_ORTHO)
+              NS_HALF | NS_BIN | NS_3D | NS_TRI)
 
 #else
 
-#ifndef LMP_NSTENCIL_HALF_MULTI_3D_NEWTON_H
+#ifndef LMP_NSTENCIL_HALF_BIN_3D_TRI_H
-#define LMP_NSTENCIL_HALF_MULTI_3D_NEWTON_H
+#define LMP_NSTENCIL_HALF_BIN_3D_TRI_H
 
 #include "nstencil.h"
 
 namespace LAMMPS_NS {
 
-class NStencilHalfMulti3dNewton : public NStencil {
+class NStencilHalfBin3dTri : public NStencil {
  public:
-  NStencilHalfMulti3dNewton(class LAMMPS *);
+  NStencilHalfBin3dTri(class LAMMPS *);
-  ~NStencilHalfMulti3dNewton() {}
+  ~NStencilHalfBin3dTri() {}
   void create();
 };
 

src/nstencil_half_ghost_bin_2d_newtoff.cpp

@@ -1,44 +0,0 @@
-/* ----------------------------------------------------------------------
-   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_ghost_bin_2d_newtoff.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-NStencilHalfGhostBin2dNewtoff::
-NStencilHalfGhostBin2dNewtoff(LAMMPS *lmp) : NStencil(lmp)
-{
-  xyzflag = 1;
-}
-
-/* ----------------------------------------------------------------------
-   create stencil based on bin geometry and cutoff
-------------------------------------------------------------------------- */
-
-void NStencilHalfGhostBin2dNewtoff::create()
-{
-  int i,j;
-
-  nstencil = 0;
-
-  for (j = -sy; j <= sy; j++)
-    for (i = -sx; i <= sx; i++)
-      if (bin_distance(i,j,0) < cutneighmaxsq) {
-        stencilxyz[nstencil][0] = i;
-        stencilxyz[nstencil][1] = j;
-        stencilxyz[nstencil][2] = 0;
-        stencil[nstencil++] = j*mbinx + i;
-      }
-}

src/nstencil_half_ghost_bin_2d_newtoff.h

@@ -1,44 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/ghost/bin/2d/newtoff,
-              NStencilHalfGhostBin2dNewtoff,
-              NS_HALF | NS_GHOST | NS_BIN | NS_2D |
-              NS_NEWTOFF | NS_ORTHO | NS_TRI)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_GHOST_BIN_2D_NEWTOFF_H
-#define LMP_NSTENCIL_HALF_GHOST_BIN_2D_NEWTOFF_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfGhostBin2dNewtoff : public NStencil {
- public:
-  NStencilHalfGhostBin2dNewtoff(class LAMMPS *);
-  ~NStencilHalfGhostBin2dNewtoff() {}
-  void create();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_ghost_bin_3d_newtoff.cpp

@@ -1,45 +0,0 @@
-/* ----------------------------------------------------------------------
-   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_ghost_bin_3d_newtoff.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-NStencilHalfGhostBin3dNewtoff::
-NStencilHalfGhostBin3dNewtoff(LAMMPS *lmp) : NStencil(lmp)
-{
-  xyzflag = 1;
-}
-
-/* ----------------------------------------------------------------------
-   create stencil based on bin geometry and cutoff
-------------------------------------------------------------------------- */
-
-void NStencilHalfGhostBin3dNewtoff::create()
-{
-  int i,j,k;
-
-  nstencil = 0;
-
-  for (k = -sz; k <= sz; k++)
-    for (j = -sy; j <= sy; j++)
-      for (i = -sx; i <= sx; i++)
-        if (bin_distance(i,j,k) < cutneighmaxsq) {
-          stencilxyz[nstencil][0] = i;
-          stencilxyz[nstencil][1] = j;
-          stencilxyz[nstencil][2] = k;
-          stencil[nstencil++] = k*mbiny*mbinx + j*mbinx + i;
-        }
-}

src/nstencil_half_ghost_bin_3d_newtoff.h

@@ -1,44 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/ghost/bin/3d/newtoff,
-              NStencilHalfGhostBin3dNewtoff,
-              NS_HALF | NS_GHOST | NS_BIN | NS_3D |
-              NS_NEWTOFF | NS_ORTHO | NS_TRI)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_GHOST_BIN_3D_NEWTOFF_H
-#define LMP_NSTENCIL_HALF_GHOST_BIN_3D_NEWTOFF_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfGhostBin3dNewtoff : public NStencil {
- public:
-  NStencilHalfGhostBin3dNewtoff(class LAMMPS *);
-  ~NStencilHalfGhostBin3dNewtoff() {}
-  void create();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_multi2_2d_newton.cpp

@@ -1,201 +0,0 @@
-/* ----------------------------------------------------------------------
-   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_bytype_2d_newton.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "nbin.h"
-#include "memory.h"
-#include "atom.h"
-#include <math.h>
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-NStencilHalfBytype2dNewton::NStencilHalfBytype2dNewton(LAMMPS *lmp) :
-  NStencil(lmp)
-{
-  maxstencil_type = NULL;
-}
-
-NStencilHalfBytype2dNewton::~NStencilHalfBytype2dNewton() {
-
-  memory->destroy(nstencil_type);
-  for (int i = 1; i <= atom->ntypes; i++) {
-    for (int j = 0; j <= atom->ntypes; j++) {
-      if (maxstencil_type[i][j] > 0) memory->destroy(stencil_type[i][j]);
-    }
-    delete [] stencil_type[i];
-  }
-  delete [] stencil_type;
-  memory->destroy(maxstencil_type);
-}
-
-/* ---------------------------------------------------------------------- */
-
-// KS To superclass
-void NStencilHalfBytype2dNewton::copy_bin_info_bytype(int itype) {
-
-  mbinx = nb->mbinx_type[itype];
-  mbiny = nb->mbiny_type[itype];
-  mbinz = nb->mbinz_type[itype];
-  binsizex = nb->binsizex_type[itype];
-  binsizey = nb->binsizey_type[itype];
-  binsizez = nb->binsizez_type[itype];
-  bininvx = nb->bininvx_type[itype];
-  bininvy = nb->bininvy_type[itype];
-  bininvz = nb->bininvz_type[itype];
-}
-
-/* ---------------------------------------------------------------------- */
-
-// KS To superclass?
-int NStencilHalfBytype2dNewton::copy_neigh_info_bytype(int itype) {
-
-  cutneighmaxsq = neighbor->cutneighsq[itype][itype];
-  cutneighmax   = sqrt(cutneighmaxsq);
-  cuttypesq     = neighbor->cuttypesq;
-
-  // sx,sy,sz = max range of stencil in each dim
-  // smax = max possible size of entire 2d stencil
-  // stencil will be empty if cutneighmax = 0.0
-
-  sx = static_cast<int> (cutneighmax*bininvx);
-  if (sx*binsizex < cutneighmax) sx++;
-  sy = static_cast<int> (cutneighmax*bininvy);
-  if (sy*binsizey < cutneighmax) sy++;
-  sz = static_cast<int> (cutneighmax*bininvz);
-  if (sz*binsizez < cutneighmax) sz++;
-
-  return ((2*sx+1) * (2*sy+1) * (2*sz+1));
-}
-
-/* ---------------------------------------------------------------------- */
-
-void NStencilHalfBytype2dNewton::create_setup()
-{
-
-  int itype, jtype;
-  int maxtypes;
-  int smax;
-
-  // maxstencil_type to superclass?
-  maxtypes = atom->ntypes;
-
-  if (maxstencil_type == NULL) {
-    memory->create(maxstencil_type, maxtypes+1, maxtypes+1, "maxstencil_type");
-    memory->create(nstencil_type, maxtypes+1, maxtypes+1, "nstencil_type");
-    stencil_type = new int**[maxtypes+1]();
-    for (itype = 1; itype <= maxtypes; ++itype) {
-      stencil_type[itype] = new int*[maxtypes+1]();
-      for (jtype = 1; jtype <= maxtypes; ++jtype) {
-	maxstencil_type[itype][jtype] = 0;
-	nstencil_type[itype][jtype] = 0;
-      }
-    }
-  }
-
-  // like -> like => use standard Newton stencil at bin 
-
-  for (itype = 1; itype <= maxtypes; ++itype) {
-    copy_bin_info_bytype(itype);
-    smax = copy_neigh_info_bytype(itype);
-    if (smax > maxstencil_type[itype][itype]) {
-      maxstencil_type[itype][itype] = smax;
-      memory->destroy(stencil_type[itype][itype]);
-      memory->create(stencil_type[itype][itype], smax,
-		     "NStencilHalfBytypeNewton::create_steup() stencil");
-    }
-    create_newton(itype, itype, cutneighmaxsq);
-  }
-
-  // Cross types: "Newton on" reached by using Newton off stencil and
-  // looking one way through hierarchy
-  // smaller -> larger => use Newton off stencil in larger bin
-  // larger -> smaller => no nstecil required
-  // If cut offs are same, use existing type-type stencil
-
-  for (itype = 1; itype <= maxtypes; ++itype) {
-    for (jtype = 1; jtype <= maxtypes; ++jtype) {
-      if (itype == jtype) continue;
-      if (cuttypesq[itype] == cuttypesq[jtype]) {
-	nstencil_type[itype][jtype] = nstencil_type[jtype][jtype];
-	stencil_type[itype][jtype]  = stencil_type[jtype][jtype];
-      }
-      else if (cuttypesq[itype] < cuttypesq[jtype]) {
-	copy_bin_info_bytype(jtype);
-
-	cutneighmaxsq = cuttypesq[jtype];
-	cutneighmax   = sqrt(cutneighmaxsq);
-	sx = static_cast<int> (cutneighmax*bininvx);
-	if (sx*binsizex < cutneighmax) sx++;
-	sy = static_cast<int> (cutneighmax*bininvy);
-	if (sy*binsizey < cutneighmax) sy++;
-	sz = static_cast<int> (cutneighmax*bininvz);
-	if (sz*binsizez < cutneighmax) sz++;
-
-	smax = (2*sx+1) * (2*sy+1) * (2*sz+1);
-	if (smax > maxstencil_type[itype][jtype]) {
-	  maxstencil_type[itype][jtype] = smax;
-	  memory->destroy(stencil_type[itype][jtype]);
-	  memory->create(stencil_type[itype][jtype], smax, "stencil_type[]");
-	}
-	create_newtoff(itype, jtype, cuttypesq[jtype]);
-      }
-    }
-  }
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-void NStencilHalfBytype2dNewton::create_newton(int itype, int jtype, double cutsq) {
-
-  int i, j, ns;
-
-  ns = 0;
-
-  for (j = 0; j <= sy; j++)
-    for (i = -sx; i <= sx; i++)
-      if (j > 0 || (j == 0 && i > 0)) { 
-	if (bin_distance(i,j,0) < cutsq)
-	  stencil_type[itype][jtype][ns++] = j*mbinx + i;
-      }
-  nstencil_type[itype][jtype] = ns;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void NStencilHalfBytype2dNewton::create_newtoff(int itype, int jtype, double cutsq) {
-
-  int i, j, ns;
-
-  ns = 0;
-
-  for (j = -sy; j <= sy; j++)
-    for (i = -sx; i <= sx; i++)
-      if (bin_distance(i,j,0) < cutsq)
-	stencil_type[itype][jtype][ns++] = j*mbinx + i;
-
-  nstencil_type[itype][jtype] = ns;
-}
-
-/* ----------------------------------------------------------------------
-   create stencil based on bin geometry and cutoff
-------------------------------------------------------------------------- */
-
-void NStencilHalfBytype2dNewton::create()
-{
-  // KS. Move "creation" here.
-}

src/nstencil_half_multi2_2d_newton.h

@@ -1,52 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/bytype/2d/newton,
-              NStencilHalfBytype2dNewton,
-              NS_HALF | NS_BYTYPE | NS_2D | NS_NEWTON | NS_ORTHO)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_BYTYPE_2D_NEWTON_H
-#define LMP_NSTENCIL_HALF_BYTYPE_2D_NEWTON_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfBytype2dNewton : public NStencil {
- public:
-  NStencilHalfBytype2dNewton(class LAMMPS *);
-  ~NStencilHalfBytype2dNewton();
-  void create_setup();
-  void create();
-
- private:
-  int ** maxstencil_type;
-
-  void copy_bin_info_bytype(int);
-  int  copy_neigh_info_bytype(int);
-  void create_newton(int, int, double);
-  void create_newtoff(int, int, double);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_multi2_3d.h

@@ -13,14 +13,13 @@
 
 #ifdef NSTENCIL_CLASS
 
-NStencilStyle(half/bytype/3d/newton,
+NStencilStyle(half/bytype/3d,
-              NStencilHalfBytype3dNewton,
+              NStencilHalfBytype3dNewton, NS_HALF | NS_BYTYPE | NS_3D | NS_ORTHO)
-              NS_HALF | NS_BYTYPE | NS_3D | NS_NEWTON | NS_TRI)
 
 #else
 
-#ifndef LMP_NSTENCIL_HALF_BYTYPE_3D_NEWTON_H
+#ifndef LMP_NSTENCIL_HALF_BYTYPE_3D_H
-#define LMP_NSTENCIL_HALF_BYTYPE_3D_NEWTON_H
+#define LMP_NSTENCIL_HALF_BYTYPE_3D_H
 
 #include "nstencil.h"
 

src/nstencil_half_multi2_3d_tri.h

@@ -13,14 +13,13 @@
 
 #ifdef NSTENCIL_CLASS
 
-NStencilStyle(half/bytype/3d/newton,
+NStencilStyle(half/bytype/3d,
-              NStencilHalfBytype3dNewton,
+              NStencilHalfBytype3d, NS_HALF | NS_BYTYPE | NS_3D | NS_TRI)
-              NS_HALF | NS_BYTYPE | NS_3D | NS_NEWTON | NS_ORTHO)
 
 #else
 
-#ifndef LMP_NSTENCIL_HALF_BYTYPE_3D_NEWTON_H
+#ifndef LMP_NSTENCIL_HALF_BYTYPE_3D_H
-#define LMP_NSTENCIL_HALF_BYTYPE_3D_NEWTON_H
+#define LMP_NSTENCIL_HALF_BYTYPE_3D_H
 
 #include "nstencil.h"
 

src/nstencil_half_multi_2d.cpp

@@ -11,21 +11,21 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "nstencil_half_multi_2d_newton.h"
+#include "nstencil_half_multi_2d.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfMulti2dNewton::
+NStencilHalfMulti2d::
-NStencilHalfMulti2dNewton(LAMMPS *lmp) : NStencil(lmp) {}
+NStencilHalfMulti2d(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
 ------------------------------------------------------------------------- */
 
-void NStencilHalfMulti2dNewton::create()
+void NStencilHalfMulti2d::create()
 {
   int i,j,n;
   double rsq,typesq;

src/nstencil_half_multi_2d.h

@@ -0,0 +1,42 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef NSTENCIL_CLASS
+
+NStencilStyle(half/multi/2d,
+              NStencilHalfMulti2d, NS_HALF | NS_MULTI | NS_2D | NS_ORTHO)
+
+#else
+
+#ifndef LMP_NSTENCIL_HALF_MULTI_2D_H
+#define LMP_NSTENCIL_HALF_MULTI_2D_H
+
+#include "nstencil.h"
+
+namespace LAMMPS_NS {
+
+class NStencilHalfMulti2d : public NStencil {
+ public:
+  NStencilHalfMulti2d(class LAMMPS *);
+  ~NStencilHalfMulti2d() {}
+  void create();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/nstencil_half_multi_2d_newtoff.cpp

@@ -1,51 +0,0 @@
-/* ----------------------------------------------------------------------
-   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_2d_newtoff.h"
-#include "atom.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-NStencilHalfMulti2dNewtoff::
-NStencilHalfMulti2dNewtoff(LAMMPS *lmp) : NStencil(lmp) {}
-
-/* ----------------------------------------------------------------------
-   create stencil based on bin geometry and cutoff
-------------------------------------------------------------------------- */
-
-void NStencilHalfMulti2dNewtoff::create()
-{
-  int i,j,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 (j = -sy; j <= sy; j++)
-      for (i = -sx; i <= sx; i++) {
-        rsq = bin_distance(i,j,0);
-        if (rsq < typesq) {
-          distsq[n] = rsq;
-          s[n++] = j*mbinx + i;
-        }
-      }
-    nstencil_multi[itype] = n;
-  }
-}

src/nstencil_half_multi_2d_newtoff.h

@@ -1,43 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/multi/2d/newtoff,
-              NStencilHalfMulti2dNewtoff,
-              NS_HALF | NS_MULTI | NS_2D | NS_NEWTOFF | NS_ORTHO | NS_TRI)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_MULTI_2D_NEWTOFF_H
-#define LMP_NSTENCIL_HALF_MULTI_2D_NEWTOFF_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfMulti2dNewtoff : public NStencil {
- public:
-  NStencilHalfMulti2dNewtoff(class LAMMPS *);
-  ~NStencilHalfMulti2dNewtoff() {}
-  void create();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_multi_2d_newton_tri.h

@@ -1,43 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/multi/2d/newton/tri,
-              NStencilHalfMulti2dNewtonTri,
-              NS_HALF | NS_MULTI | NS_2D | NS_NEWTON | NS_TRI)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_MULTI_2D_NEWTON_TRI_H
-#define LMP_NSTENCIL_HALF_MULTI_2D_NEWTON_TRI_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfMulti2dNewtonTri : public NStencil {
- public:
-  NStencilHalfMulti2dNewtonTri(class LAMMPS *);
-  ~NStencilHalfMulti2dNewtonTri() {}
-  void create();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_multi_2d_tri.cpp

@@ -11,21 +11,21 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "nstencil_half_multi_2d_newton_tri.h"
+#include "nstencil_half_multi_2d_tri.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfMulti2dNewtonTri::
+NStencilHalfMulti2dTri::
-NStencilHalfMulti2dNewtonTri(LAMMPS *lmp) : NStencil(lmp) {}
+NStencilHalfMulti2dTri(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
 ------------------------------------------------------------------------- */
 
-void NStencilHalfMulti2dNewtonTri::create()
+void NStencilHalfMulti2dTri::create()
 {
   int i,j,n;
   double rsq,typesq;

src/nstencil_half_multi_2d_tri.h

@@ -0,0 +1,42 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef NSTENCIL_CLASS
+
+NStencilStyle(half/multi/2d/tri,
+              NStencilHalfMulti2dTri, NS_HALF | NS_MULTI | NS_2D | NS_TRI)
+
+#else
+
+#ifndef LMP_NSTENCIL_HALF_MULTI_2D_TRI_H
+#define LMP_NSTENCIL_HALF_MULTI_2D_TRI_H
+
+#include "nstencil.h"
+
+namespace LAMMPS_NS {
+
+class NStencilHalfMulti2dTri : public NStencil {
+ public:
+  NStencilHalfMulti2dTri(class LAMMPS *);
+  ~NStencilHalfMulti2dTri() {}
+  void create();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/nstencil_half_multi_3d.cpp

@@ -11,21 +11,21 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "nstencil_half_multi_3d_newton.h"
+#include "nstencil_half_multi_3d.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfMulti3dNewton::
+NStencilHalfMulti3d::
-NStencilHalfMulti3dNewton(LAMMPS *lmp) : NStencil(lmp) {}
+NStencilHalfMulti3d(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
 ------------------------------------------------------------------------- */
 
-void NStencilHalfMulti3dNewton::create()
+void NStencilHalfMulti3d::create()
 {
   int i,j,k,n;
   double rsq,typesq;

src/nstencil_half_multi_3d.h

@@ -0,0 +1,42 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef NSTENCIL_CLASS
+
+NStencilStyle(half/multi/3d,
+              NStencilHalfMulti3d, NS_HALF | NS_MULTI | NS_3D | NS_ORTHO)
+
+#else
+
+#ifndef LMP_NSTENCIL_HALF_MULTI_3D_H
+#define LMP_NSTENCIL_HALF_MULTI_3D_H
+
+#include "nstencil.h"
+
+namespace LAMMPS_NS {
+
+class NStencilHalfMulti3d : public NStencil {
+ public:
+  NStencilHalfMulti3d(class LAMMPS *);
+  ~NStencilHalfMulti3d() {}
+  void create();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/nstencil_half_multi_3d_newtoff.cpp

@@ -1,52 +0,0 @@
-/* ----------------------------------------------------------------------
-   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;
-  }
-}

src/nstencil_half_multi_3d_newtoff.h

@@ -1,43 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/multi/3d/newtoff,
-              NStencilHalfMulti3dNewtoff,
-              NS_HALF | NS_MULTI | NS_3D | NS_NEWTOFF | NS_ORTHO | NS_TRI)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_MULTI_3D_NEWTOFF_H
-#define LMP_NSTENCIL_HALF_MULTI_3D_NEWTOFF_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfMulti3dNewtoff : public NStencil {
- public:
-  NStencilHalfMulti3dNewtoff(class LAMMPS *);
-  ~NStencilHalfMulti3dNewtoff() {}
-  void create();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_multi_3d_newton_tri.h

@@ -1,43 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef NSTENCIL_CLASS
-
-NStencilStyle(half/multi/3d/newton/tri,
-              NStencilHalfMulti3dNewtonTri,
-              NS_HALF | NS_MULTI | NS_3D | NS_NEWTON | NS_TRI)
-
-#else
-
-#ifndef LMP_NSTENCIL_HALF_MULTI_3D_NEWTON_TRI_H
-#define LMP_NSTENCIL_HALF_MULTI_3D_NEWTON_TRI_H
-
-#include "nstencil.h"
-
-namespace LAMMPS_NS {
-
-class NStencilHalfMulti3dNewtonTri : public NStencil {
- public:
-  NStencilHalfMulti3dNewtonTri(class LAMMPS *);
-  ~NStencilHalfMulti3dNewtonTri() {}
-  void create();
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/nstencil_half_multi_3d_tri.cpp

@@ -11,21 +11,21 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "nstencil_half_multi_3d_newton_tri.h"
+#include "nstencil_half_multi_3d_tri.h"
 #include "atom.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NStencilHalfMulti3dNewtonTri::
+NStencilHalfMulti3dTri::
-NStencilHalfMulti3dNewtonTri(LAMMPS *lmp) : NStencil(lmp) {}
+NStencilHalfMulti3dTri(LAMMPS *lmp) : NStencil(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
 ------------------------------------------------------------------------- */
 
-void NStencilHalfMulti3dNewtonTri::create()
+void NStencilHalfMulti3dTri::create()
 {
   int i,j,k,n;
   double rsq,typesq;

src/nstencil_half_multi_3d_tri.h

@@ -0,0 +1,42 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef NSTENCIL_CLASS
+
+NStencilStyle(half/multi/3d/tri,
+              NStencilHalfMulti3dTri, NS_HALF | NS_MULTI | NS_3D | NS_TRI)
+
+#else
+
+#ifndef LMP_NSTENCIL_HALF_MULTI_3D_TRI_H
+#define LMP_NSTENCIL_HALF_MULTI_3D_TRI_H
+
+#include "nstencil.h"
+
+namespace LAMMPS_NS {
+
+class NStencilHalfMulti3dTri : public NStencil {
+ public:
+  NStencilHalfMulti3dTri(class LAMMPS *);
+  ~NStencilHalfMulti3dTri() {}
+  void create();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/