add restart and data file handling to pair style zbl (cc6371b0) · Commits · 郑智淋 / lammps

src/pair_zbl.cpp

+100 −1

Original line number	Diff line number	Diff line
		@@ -18,11 +18,13 @@
		#include "pair_zbl.h"
		#include <cmath>
		#include "atom.h"
		#include "comm.h"
		#include "force.h"
		#include "neighbor.h"
		#include "neigh_list.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"

		// From J.F. Zeigler, J. P. Biersack and U. Littmark,
		// "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985.
		@@ -32,7 +34,9 @@ using namespace PairZBLConstants;

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

		PairZBL::PairZBL(LAMMPS *lmp) : Pair(lmp) {}
		PairZBL::PairZBL(LAMMPS *lmp) : Pair(lmp) {
		writedata = 1;
		}

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

		@@ -254,6 +258,101 @@ double PairZBL::init_one(int i, int j)
		return cut_global;
		}

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

		void PairZBL::write_restart(FILE *fp)
		{
		write_restart_settings(fp);

		int i;
		for (i = 1; i <= atom->ntypes; i++) {
		fwrite(&setflag[i][i],sizeof(int),1,fp);
		if (setflag[i][i]) fwrite(&z[i],sizeof(double),1,fp);
		}
		}

		/* ----------------------------------------------------------------------
		proc 0 reads from restart file, bcasts
		------------------------------------------------------------------------- */

		void PairZBL::read_restart(FILE *fp)
		{
		read_restart_settings(fp);
		allocate();

		int i,j;
		int me = comm->me;
		for (i = 1; i <= atom->ntypes; i++) {
		if (me == 0) utils::sfread(FLERR,&setflag[i][i],sizeof(int),1,fp,NULL,error);
		MPI_Bcast(&setflag[i][i],1,MPI_INT,0,world);
		if (setflag[i][i]) {
		if (me == 0) utils::sfread(FLERR,&z[i],sizeof(double),1,fp,NULL,error);
		MPI_Bcast(&z[i],1,MPI_DOUBLE,0,world);
		}
		}

		for (i = 1; i <= atom->ntypes; i++)
		for (j = 1; j <= atom->ntypes; j++)
		set_coeff(i,j,z[i],z[j]);
		}

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

		void PairZBL::write_restart_settings(FILE *fp)
		{
		fwrite(&cut_global,sizeof(double),1,fp);
		fwrite(&cut_inner,sizeof(double),1,fp);
		fwrite(&offset_flag,sizeof(int),1,fp);
		fwrite(&mix_flag,sizeof(int),1,fp);
		fwrite(&tail_flag,sizeof(int),1,fp);
		}

		/* ----------------------------------------------------------------------
		proc 0 reads from restart file, bcasts
		------------------------------------------------------------------------- */

		void PairZBL::read_restart_settings(FILE *fp)
		{
		int me = comm->me;
		if (me == 0) {
		utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&cut_inner,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error);
		}
		MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&cut_inner,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
		MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
		MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
		}

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

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

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

		void PairZBL::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\n",i,j,z[i],z[j]);
		}

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

		double PairZBL::single(int /i/, int /j/, int itype, int jtype, double rsq,

src/pair_zbl.h

+6 −0

Original line number	Diff line number	Diff line
		@@ -33,6 +33,12 @@ class PairZBL : public Pair {
		void coeff(int, char **);
		virtual void init_style();
		virtual double init_one(int, int);
		void write_restart(FILE *);
		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 &);

		protected:

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