USER-DPD: move nstencil_ssa out of core LAMMPS into USER-DPD

src/USER-DPD/npair_half_bin_newton_ssa.cpp

@@ -18,6 +18,7 @@
 
 #include "npair_half_bin_newton_ssa.h"
 #include "neighbor.h"
+#include "nstencil_ssa.h"
 #include "nbin_ssa.h"
 #include "neigh_list.h"
 #include "atom.h"
@@ -79,6 +80,11 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
   int **firstneigh = list->firstneigh;
   MyPage<int> *ipage = list->ipage;
 
+  NStencilSSA *ns_ssa = dynamic_cast<NStencilSSA*>(ns);
+  if (!ns_ssa) error->one(FLERR, "NStencil wasn't a NStencilSSA object");
+  int nstencil_half = ns_ssa->nstencil_half;
+  int nstencil_full = ns_ssa->nstencil;
+
   NBinSSA *nb_ssa = dynamic_cast<NBinSSA*>(nb);
   if (!nb_ssa) error->one(FLERR, "NBin wasn't a NBinSSA object");
   int *bins_ssa = nb_ssa->bins_ssa;
@@ -140,7 +146,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
 
     // loop over all local atoms in other bins in "half" stencil
 
-    for (k = 0; k < nstencil; k++) {
+    for (k = 0; k < nstencil_half; k++) {
       for (j = binhead_ssa[ibin+stencil[k]]; j >= 0; 
            j = bins_ssa[j]) {
 
@@ -176,7 +182,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
     // That is a significant time savings because of the "full" stencil
     // Note2: only non-pure locals can have ghosts as neighbors
 
-    if (ssaAIR[i] == 1) for (k = 0; k < nstencil_ssa; k++) {
+    if (ssaAIR[i] == 1) for (k = 0; k < nstencil_full; k++) {
       for (j = gbinhead_ssa[ibin+stencil[k]]; j >= 0; 
            j = bins_ssa[j]) {
 

src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp

@@ -25,7 +25,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 NStencilHalfBin2dNewtonSSA::NStencilHalfBin2dNewtonSSA(LAMMPS *lmp) : 
-  NStencil(lmp) {}
+  NStencilSSA(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
@@ -49,7 +49,7 @@ void NStencilHalfBin2dNewtonSSA::create()
         if (bin_distance(i,j,0) < cutneighmaxsq)
           stencil[pos++] = j*mbinx + i;
 
-  nstencil = pos; // record where normal half stencil ends
+  nstencil_half = pos; // record where normal half stencil ends
 
   // include additional bins for AIR ghosts only
 
@@ -60,5 +60,5 @@ void NStencilHalfBin2dNewtonSSA::create()
         stencil[pos++] = j*mbinx + i;
     }
 
-  nstencil_ssa = pos; // record where full stencil ends
+  nstencil = pos; // record where full stencil ends
 }

src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h

@@ -22,11 +22,11 @@ NStencilStyle(half/bin/2d/newton/ssa,
 #ifndef LMP_NSTENCIL_HALF_BIN_2D_NEWTON_SSA_H
 #define LMP_NSTENCIL_HALF_BIN_2D_NEWTON_SSA_H
 
-#include "nstencil.h"
+#include "nstencil_ssa.h"
 
 namespace LAMMPS_NS {
 
-class NStencilHalfBin2dNewtonSSA : public NStencil {
+class NStencilHalfBin2dNewtonSSA : public NStencilSSA {
  public:
   NStencilHalfBin2dNewtonSSA(class LAMMPS *);
   ~NStencilHalfBin2dNewtonSSA() {}

src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp

@@ -25,7 +25,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 NStencilHalfBin3dNewtonSSA::NStencilHalfBin3dNewtonSSA(LAMMPS *lmp) : 
-  NStencil(lmp) {}
+  NStencilSSA(lmp) {}
 
 /* ----------------------------------------------------------------------
    create stencil based on bin geometry and cutoff
@@ -50,7 +50,7 @@ void NStencilHalfBin3dNewtonSSA::create()
           if (bin_distance(i,j,k) < cutneighmaxsq)
             stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
 
-  nstencil = pos; // record where normal half stencil ends
+  nstencil_half = pos; // record where normal half stencil ends
 
   // include additional bins for AIR ghosts only
 
@@ -70,5 +70,5 @@ void NStencilHalfBin3dNewtonSSA::create()
         stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
     }
 
-  nstencil_ssa = pos; // record where full stencil ends
+  nstencil = pos; // record where full stencil ends
 }

src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h

@@ -22,11 +22,11 @@ NStencilStyle(half/bin/3d/newton/ssa,
 #ifndef LMP_NSTENCIL_HALF_BIN_3D_NEWTON_SSA_H
 #define LMP_NSTENCIL_HALF_BIN_3D_NEWTON_SSA_H
 
-#include "nstencil.h"
+#include "nstencil_ssa.h"
 
 namespace LAMMPS_NS {
 
-class NStencilHalfBin3dNewtonSSA : public NStencil {
+class NStencilHalfBin3dNewtonSSA : public NStencilSSA {
  public:
   NStencilHalfBin3dNewtonSSA(class LAMMPS *);
   ~NStencilHalfBin3dNewtonSSA() {}

src/USER-DPD/nstencil_ssa.h

@@ -0,0 +1,36 @@
+/* -*- 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.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_NSTENCIL_SSA_H
+#define LMP_NSTENCIL_SSA_H
+
+#include "nstencil.h"
+
+namespace LAMMPS_NS {
+
+class NStencilSSA : public NStencil {
+ public:
+  NStencilSSA(class LAMMPS *lmp) : NStencil(lmp) { }
+  ~NStencilSSA() {}
+  virtual void create() = 0;
+
+  int nstencil_half;   // where the half stencil ends
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/npair.cpp

@@ -113,7 +113,6 @@ void NPair::copy_bin_info()
 void NPair::copy_stencil_info()
 {
   nstencil = ns->nstencil;
-  nstencil_ssa = ns->nstencil_ssa;
   stencil = ns->stencil;
   stencilxyz = ns->stencilxyz;
   nstencil_multi = ns->nstencil_multi;

src/npair.h

@@ -81,7 +81,6 @@ class NPair : protected Pointers {
   // data from NStencil class
 
   int nstencil;
-  int nstencil_ssa;
   int *stencil;
   int **stencilxyz;
   int *nstencil_multi;

src/nstencil.h

@@ -28,7 +28,6 @@ class NStencil : protected Pointers {
   bigint last_copy_bin;
 
   int nstencil;                    // # of bins in stencil
-  int nstencil_ssa;                // # of total bins in SSA stencil
   int *stencil;                    // list of bin offsets
   int **stencilxyz;                // bin offsets in xyz dims
   int *nstencil_multi;             // # bins in each type-based multi stencil