rename pair_zhou to pair_momb in src and change class name from PairZhou to PairMomb (df8dbec6) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_zhou.cpp→src/USER-MISC/pair_momb.cpp

+13 −13

Original line number	Diff line number	Diff line
		@@ -16,7 +16,7 @@
		#include <math.h>
		#include <stdio.h>
		#include <stdlib.h>
		#include "pair_zhou.h"
		#include "pair_momb.h"
		#include "atom.h"
		#include "comm.h"
		#include "force.h"
		@@ -28,11 +28,11 @@ using namespace LAMMPS_NS;

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

		PairZhou::PairZhou(LAMMPS *lmp) : Pair(lmp) {}
		PairMomb::PairMomb(LAMMPS *lmp) : Pair(lmp) {}

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

		PairZhou::~PairZhou()
		PairMomb::~PairMomb()
		{
		if (allocated) {
		memory->destroy(setflag);
		@@ -51,7 +51,7 @@ PairZhou::~PairZhou()

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

		void PairZhou::compute(int eflag, int vflag)
		void PairMomb::compute(int eflag, int vflag)
		{
		int i,j,ii,jj,inum,jnum,itype,jtype;
		double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
		@@ -138,7 +138,7 @@ void PairZhou::compute(int eflag, int vflag)
		allocate all arrays
		------------------------------------------------------------------------- */

		void PairZhou::allocate()
		void PairMomb::allocate()
		{
		allocated = 1;
		int n = atom->ntypes;
		@@ -164,7 +164,7 @@ void PairZhou::allocate()
		global settings
		------------------------------------------------------------------------- */

		void PairZhou::settings(int narg, char **arg)
		void PairMomb::settings(int narg, char **arg)
		{
		if (narg != 3) error->all(FLERR,"Illegal pair_style command");

		@@ -186,7 +186,7 @@ void PairZhou::settings(int narg, char **arg)
		set coeffs for one or more type pairs
		------------------------------------------------------------------------- */

		void PairZhou::coeff(int narg, char **arg)
		void PairMomb::coeff(int narg, char **arg)
		{
		if (narg < 7 \|\| narg > 8)
		error->all(FLERR,"Incorrect args for pair coefficients");
		@@ -228,7 +228,7 @@ void PairZhou::coeff(int narg, char **arg)
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */

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

		@@ -254,7 +254,7 @@ double PairZhou::init_one(int i, int j)
		proc 0 writes to restart file
		------------------------------------------------------------------------- */

		void PairZhou::write_restart(FILE *fp)
		void PairMomb::write_restart(FILE *fp)
		{
		write_restart_settings(fp);

		@@ -277,7 +277,7 @@ void PairZhou::write_restart(FILE *fp)
		proc 0 reads from restart file, bcasts
		------------------------------------------------------------------------- */

		void PairZhou::read_restart(FILE *fp)
		void PairMomb::read_restart(FILE *fp)
		{
		read_restart_settings(fp);

		@@ -312,7 +312,7 @@ void PairZhou::read_restart(FILE *fp)
		proc 0 writes to restart file
		------------------------------------------------------------------------- */

		void PairZhou::write_restart_settings(FILE *fp)
		void PairMomb::write_restart_settings(FILE *fp)
		{
		fwrite(&cut_global,sizeof(double),1,fp);
		fwrite(&sscale,sizeof(double),1,fp);
		@@ -325,7 +325,7 @@ void PairZhou::write_restart_settings(FILE *fp)
		proc 0 reads from restart file, bcasts
		------------------------------------------------------------------------- */

		void PairZhou::read_restart_settings(FILE *fp)
		void PairMomb::read_restart_settings(FILE *fp)
		{
		if (comm->me == 0) {
		fread(&cut_global,sizeof(double),1,fp);
		@@ -343,7 +343,7 @@ void PairZhou::read_restart_settings(FILE *fp)

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

		double PairZhou::single(int i, int j, int itype, int jtype, double rsq,
		double PairMomb::single(int i, int j, int itype, int jtype, double rsq,
		double factor_coul, double factor_lj,
		double &fforce)
		{

src/USER-MISC/pair_zhou.h→src/USER-MISC/pair_momb.h

+6 −6

Original line number	Diff line number	Diff line
		@@ -15,21 +15,21 @@

		#ifdef PAIR_CLASS

		PairStyle(zhou,PairZhou)
		PairStyle(momb,PairMomb)

		#else

		#ifndef LMP_PAIR_ZHOU_H
		#define LMP_PAIR_ZHOU_H
		#ifndef LMP_PAIR_MOMB_H
		#define LMP_PAIR_MOMB_H

		#include "pair.h"

		namespace LAMMPS_NS {

		class PairZhou : public Pair {
		class PairMomb : public Pair {
		public:
		PairZhou(class LAMMPS *);
		virtual ~PairZhou();
		PairMomb(class LAMMPS *);
		virtual ~PairMomb();

		virtual void compute(int, int);
		virtual void settings(int, char **);

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