From 81fcbcd99cd05b3cf23541de628d5a8f0475839c Mon Sep 17 00:00:00 2001
From: Tim Mattox <timothy.mattox@engilitycorp.com>
Date: Wed, 7 Sep 2016 16:06:38 -0400
Subject: [PATCH] USER-DPD: move nstencil_ssa out of core LAMMPS into USER-DPD
---
src/USER-DPD/npair_half_bin_newton_ssa.cpp | 10 ++++--
.../nstencil_half_bin_2d_newton_ssa.cpp | 6 ++--
.../nstencil_half_bin_2d_newton_ssa.h | 4 +--
.../nstencil_half_bin_3d_newton_ssa.cpp | 6 ++--
.../nstencil_half_bin_3d_newton_ssa.h | 4 +--
src/USER-DPD/nstencil_ssa.h | 36 +++++++++++++++++++
src/npair.cpp | 1 -
src/npair.h | 1 -
src/nstencil.h | 1 -
9 files changed, 54 insertions(+), 15 deletions(-)
create mode 100644 src/USER-DPD/nstencil_ssa.h
diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp
index e41b9d4276..fa000233a9 100644
--- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp
+++ b/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]) {
diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp
index 8c53abfe80..4c548c783c 100644
--- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp
+++ b/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
}
diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h
index 319a8ce670..30901bb3e2 100644
--- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h
+++ b/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() {}
diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp
index 1ac15fe61e..4b8bd27016 100644
--- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp
+++ b/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
}
diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h
index 8cb130a712..7765b256d3 100644
--- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h
+++ b/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() {}
diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h
new file mode 100644
index 0000000000..9fcd19ee26
--- /dev/null
+++ b/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:
+
+*/
diff --git a/src/npair.cpp b/src/npair.cpp
index 20522cde48..6ea4e62550 100644
--- a/src/npair.cpp
+++ b/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;
diff --git a/src/npair.h b/src/npair.h
index aba7256d73..70fcc5c452 100644
--- a/src/npair.h
+++ b/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;
diff --git a/src/nstencil.h b/src/nstencil.h
index c0ecfe2754..b9c6dd58fb 100644
--- a/src/nstencil.h
+++ b/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
--
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