(54a88a9b) · Commits · 郑智淋 / lammps

src/DPD/pair_dpd.cpp

+37 −30

Original line number	Diff line number	Diff line
		@@ -21,11 +21,12 @@
		#include "pair_dpd.h"
		#include "atom.h"
		#include "comm.h"
		#include "force.h"
		#include "update.h"
		#include "force.h"
		#include "neighbor.h"
		#include "neigh_list.h"
		#include "random_mars.h"
		#include "memory.h"
		#include "neighbor.h"
		#include "error.h"

		using namespace LAMMPS_NS;
		@@ -63,19 +64,17 @@ PairDPD::~PairDPD()

		void PairDPD::compute(int eflag, int vflag)
		{
		int i,j,k,numneigh,itype,jtype;
		int i,j,ii,jj,inum,jnum,itype,jtype;
		double xtmp,ytmp,ztmp,delx,dely,delz,vxtmp,vytmp,vztmp,delvx,delvy,delvz;
		double rsq,r,rinv,dot,wd,randnum,fforce,factor_dpd,phi;
		int *neighs;
		double **f;
		int ilist,jlist,numneigh,*firstneigh;

		eng_vdwl = 0.0;
		if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;

		if (vflag == 2) f = update->f_pair;
		else f = atom->f;
		double **x = atom->x;
		double **v = atom->v;
		double **f = atom->f;
		int *type = atom->type;
		int nlocal = atom->nlocal;
		int nall = atom->nlocal + atom->nghost;
		@@ -83,9 +82,15 @@ void PairDPD::compute(int eflag, int vflag)
		int newton_pair = force->newton_pair;
		double dtinvsqrt = 1.0/sqrt(update->dt);

		inum = list->inum;
		ilist = list->ilist;
		numneigh = list->numneigh;
		firstneigh = list->firstneigh;

		// loop over neighbors of my atoms

		for (i = 0; i < nlocal; i++) {
		for (ii = 0; ii < inum; ii++) {
		i = ilist[ii];
		xtmp = x[i][0];
		ytmp = x[i][1];
		ztmp = x[i][2];
		@@ -93,11 +98,11 @@ void PairDPD::compute(int eflag, int vflag)
		vytmp = v[i][1];
		vztmp = v[i][2];
		itype = type[i];
		neighs = neighbor->firstneigh[i];
		numneigh = neighbor->numneigh[i];
		jlist = firstneigh[i];
		jnum = numneigh[i];

		for (k = 0; k < numneigh; k++) {
		j = neighs[k];
		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];

		if (j < nall) factor_dpd = 1.0;
		else {
		@@ -245,24 +250,6 @@ void PairDPD::coeff(int narg, char **arg)
		if (count == 0) error->all("Incorrect args for pair coefficients");
		}

		/* ----------------------------------------------------------------------
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */

		double PairDPD::init_one(int i, int j)
		{
		if (setflag[i][j] == 0) error->all("All pair coeffs are not set");

		sigma[i][j] = sqrt(2.0temperaturegamma[i][j]);

		cut[j][i] = cut[i][j];
		a0[j][i] = a0[i][j];
		gamma[j][i] = gamma[i][j];
		sigma[j][i] = sigma[i][j];

		return cut[i][j];
		}

		/* ----------------------------------------------------------------------
		init specific to this pair style
		------------------------------------------------------------------------- */
		@@ -280,6 +267,26 @@ void PairDPD::init_style()

		if (force->newton_pair == 0 && comm->me == 0) error->warning(
		"DPD potential needs newton pair on for momentum conservation");

		int irequest = neighbor->request(this);
		}

		/* ----------------------------------------------------------------------
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */

		double PairDPD::init_one(int i, int j)
		{
		if (setflag[i][j] == 0) error->all("All pair coeffs are not set");

		sigma[i][j] = sqrt(2.0temperaturegamma[i][j]);

		cut[j][i] = cut[i][j];
		a0[j][i] = a0[i][j];
		gamma[j][i] = gamma[i][j];
		sigma[j][i] = sigma[i][j];

		return cut[i][j];
		}

		/* ----------------------------------------------------------------------

src/DPD/pair_dpd.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -25,8 +25,8 @@ class PairDPD : public Pair {
		void compute(int, int);
		void settings(int, char **);
		void coeff(int, char **);
		double init_one(int, int);
		void init_style();
		double init_one(int, int);
		void write_restart(FILE *);
		void read_restart(FILE *);
		void write_restart_settings(FILE *);

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