USER-DPD: move nstencil_ssa out of core LAMMPS into USER-DPD (81fcbcd9) · Commits · 郑智淋 / lammps

src/USER-DPD/npair_half_bin_newton_ssa.cpp

+8 −2

Original line number	Diff line number	Diff line
		@@ -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]) {

+3 −3

Original line number	Diff line number	Diff line
		@@ -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
		}

+2 −2

Original line number	Diff line number	Diff line
		@@ -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() {}

+3 −3

Original line number	Diff line number	Diff line
		@@ -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++] = kmbinymbinx + 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++] = kmbinymbinx + j*mbinx + i;
		}

		nstencil_ssa = pos; // record where full stencil ends
		nstencil = pos; // record where full stencil ends
		}

+2 −2

Original line number	Diff line number	Diff line
		@@ -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() {}