change class name and add write_data support with pair style lennard/mdf (6707e64d) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_lennard_mdf.cpp

+36 −13

Original line number	Diff line number	Diff line
		@@ -32,11 +32,11 @@ using namespace LAMMPS_NS;

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

		PairLJ_AB_MDF::PairLJ_AB_MDF(LAMMPS *lmp) : Pair(lmp) {}
		PairLennardMDF::PairLennardMDF(LAMMPS *lmp) : Pair(lmp) {}

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

		PairLJ_AB_MDF::~PairLJ_AB_MDF()
		PairLennardMDF::~PairLennardMDF()
		{
		if (allocated) {
		memory->destroy(setflag);
		@@ -56,7 +56,7 @@ PairLJ_AB_MDF::~PairLJ_AB_MDF()

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

		void PairLJ_AB_MDF::compute(int eflag, int vflag)
		void PairLennardMDF::compute(int eflag, int vflag)
		{
		int i,j,ii,jj,inum,jnum,itype,jtype;
		double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
		@@ -153,7 +153,7 @@ void PairLJ_AB_MDF::compute(int eflag, int vflag)
		allocate all arrays
		------------------------------------------------------------------------- */

		void PairLJ_AB_MDF::allocate()
		void PairLennardMDF::allocate()
		{
		allocated = 1;
		int n = atom->ntypes;
		@@ -180,7 +180,7 @@ void PairLJ_AB_MDF::allocate()
		global settings
		------------------------------------------------------------------------- */

		void PairLJ_AB_MDF::settings(int narg, char **arg)
		void PairLennardMDF::settings(int narg, char **arg)
		{
		if (narg != 2) error->all(FLERR,"Illegal pair_style command");

		@@ -207,7 +207,7 @@ void PairLJ_AB_MDF::settings(int narg, char **arg)
		set coeffs for one or more type pairs
		------------------------------------------------------------------------- */

		void PairLJ_AB_MDF::coeff(int narg, char **arg)
		void PairLennardMDF::coeff(int narg, char **arg)
		{
		if (narg != 4 && narg != 6)
		error->all(FLERR,"Incorrect args for pair coefficients");
		@@ -248,7 +248,7 @@ void PairLJ_AB_MDF::coeff(int narg, char **arg)
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */

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

		@@ -274,7 +274,7 @@ double PairLJ_AB_MDF::init_one(int i, int j)
		proc 0 writes to restart file
		------------------------------------------------------------------------- */

		void PairLJ_AB_MDF::write_restart(FILE *fp)
		void PairLennardMDF::write_restart(FILE *fp)
		{
		write_restart_settings(fp);

		@@ -295,7 +295,7 @@ void PairLJ_AB_MDF::write_restart(FILE *fp)
		proc 0 reads from restart file, bcasts
		------------------------------------------------------------------------- */

		void PairLJ_AB_MDF::read_restart(FILE *fp)
		void PairLennardMDF::read_restart(FILE *fp)
		{
		read_restart_settings(fp);
		allocate();
		@@ -325,7 +325,7 @@ void PairLJ_AB_MDF::read_restart(FILE *fp)
		proc 0 writes to restart file
		------------------------------------------------------------------------- */

		void PairLJ_AB_MDF::write_restart_settings(FILE *fp)
		void PairLennardMDF::write_restart_settings(FILE *fp)
		{
		fwrite(&mix_flag,sizeof(int),1,fp);
		}
		@@ -334,7 +334,7 @@ void PairLJ_AB_MDF::write_restart_settings(FILE *fp)
		proc 0 reads from restart file, bcasts
		------------------------------------------------------------------------- */

		void PairLJ_AB_MDF::read_restart_settings(FILE *fp)
		void PairLennardMDF::read_restart_settings(FILE *fp)
		{
		int me = comm->me;
		if (me == 0) {
		@@ -343,9 +343,32 @@ void PairLJ_AB_MDF::read_restart_settings(FILE *fp)
		MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
		}

		/* ----------------------------------------------------------------------
		proc 0 writes to data file
		------------------------------------------------------------------------- */

		void PairLennardMDF::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->ntypes; i++)
		fprintf(fp,"%d %g %g\n",i,aparm[i][i],bparm[i][i]);
		}

		/* ----------------------------------------------------------------------
		proc 0 writes all pairs to data file
		------------------------------------------------------------------------- */

		void PairLennardMDF::write_data_all(FILE *fp)
		{
		for (int i = 1; i <= atom->ntypes; i++)
		for (int j = i; j <= atom->ntypes; j++)
		fprintf(fp,"%d %d %g %g %g %g\n",
		i,j,aparm[i][j],bparm[i][j],
		cut_inner[i][j],cut[i][j]);
		}

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

		double PairLJ_AB_MDF::single(int /i/, int /j/, int itype, int jtype,
		double PairLennardMDF::single(int /i/, int /j/, int itype, int jtype,
		double rsq,
		double /factor_coul/, double factor_lj,
		double &fforce)
		@@ -379,7 +402,7 @@ double PairLJ_AB_MDF::single(int /i/, int /j/, int itype, int jtype,

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

		void PairLJ_AB_MDF::extract(const char str, int &dim)
		void PairLennardMDF::extract(const char str, int &dim)
		{
		dim = 2;
		if (strcmp(str,"a") == 0) return (void *) aparm;

src/USER-MISC/pair_lennard_mdf.h

+8 −6

Original line number	Diff line number	Diff line
		@@ -13,21 +13,21 @@

		#ifdef PAIR_CLASS

		PairStyle(lennard/mdf,PairLJ_AB_MDF)
		PairStyle(lennard/mdf,PairLennardMDF)

		#else

		#ifndef LMP_PAIR_LJ_AB_MDF_H
		#define LMP_PAIR_LJ_AB_MDF_H
		#ifndef LMP_PAIR_LENNARD_MDF_H
		#define LMP_PAIR_LENNARD_MDF_H

		#include "pair.h"

		namespace LAMMPS_NS {

		class PairLJ_AB_MDF : public Pair {
		class PairLennardMDF : public Pair {
		public:
		PairLJ_AB_MDF(class LAMMPS *);
		virtual ~PairLJ_AB_MDF();
		PairLennardMDF(class LAMMPS *);
		virtual ~PairLennardMDF();

		virtual void compute(int, int);
		void settings(int, char **);
		@@ -37,6 +37,8 @@ class PairLJ_AB_MDF : public Pair {
		void read_restart(FILE *);
		void write_restart_settings(FILE *);
		void read_restart_settings(FILE *);
		void write_data(FILE *);
		void write_data_all(FILE *);
		double single(int, int, int, int, double, double, double, double &);
		void extract(const char , int &);

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