add support for using utils::sfgets() to pair style adp (0eef5eba) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_adp.cpp

+14 −13

Original line number	Original line	Diff line number	Diff line
	@@ -28,6 +28,7 @@
	#include "neigh_list.h"		#include "neigh_list.h"
	#include "memory.h"		#include "memory.h"
	#include "error.h"		#include "error.h"
			#include "utils.h"

	using namespace LAMMPS_NS;		using namespace LAMMPS_NS;

	@@ -561,10 +562,10 @@ void PairADP::read_file(char *filename)

	int n;		int n;
	if (me == 0) {		if (me == 0) {
	fgets(line,MAXLINE,fp);		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
	fgets(line,MAXLINE,fp);		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
	fgets(line,MAXLINE,fp);		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
	fgets(line,MAXLINE,fp);		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
	n = strlen(line) + 1;		n = strlen(line) + 1;
	}		}
	MPI_Bcast(&n,1,MPI_INT,0,world);		MPI_Bcast(&n,1,MPI_INT,0,world);
	@@ -589,7 +590,7 @@ void PairADP::read_file(char *filename)
	delete [] words;		delete [] words;

	if (me == 0) {		if (me == 0) {
	fgets(line,MAXLINE,fp);		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
	sscanf(line,"%d %lg %d %lg %lg",		sscanf(line,"%d %lg %d %lg %lg",
	&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);		&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
	}		}
	@@ -613,32 +614,32 @@ void PairADP::read_file(char *filename)
	int i,j,tmp;		int i,j,tmp;
	for (i = 0; i < file->nelements; i++) {		for (i = 0; i < file->nelements; i++) {
	if (me == 0) {		if (me == 0) {
	fgets(line,MAXLINE,fp);		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
	sscanf(line,"%d %lg",&tmp,&file->mass[i]);		sscanf(line,"%d %lg",&tmp,&file->mass[i]);
	}		}
	MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);		MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);

	if (me == 0) grab(fp,file->nrho,&file->frho[i][1]);		if (me == 0) grab(fp,filename,file->nrho,&file->frho[i][1]);
	MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);		MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);
	if (me == 0) grab(fp,file->nr,&file->rhor[i][1]);		if (me == 0) grab(fp,filename,file->nr,&file->rhor[i][1]);
	MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world);		MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world);
	}		}

	for (i = 0; i < file->nelements; i++)		for (i = 0; i < file->nelements; i++)
	for (j = 0; j <= i; j++) {		for (j = 0; j <= i; j++) {
	if (me == 0) grab(fp,file->nr,&file->z2r[i][j][1]);		if (me == 0) grab(fp,filename,file->nr,&file->z2r[i][j][1]);
	MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);		MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
	}		}

	for (i = 0; i < file->nelements; i++)		for (i = 0; i < file->nelements; i++)
	for (j = 0; j <= i; j++) {		for (j = 0; j <= i; j++) {
	if (me == 0) grab(fp,file->nr,&file->u2r[i][j][1]);		if (me == 0) grab(fp,filename,file->nr,&file->u2r[i][j][1]);
	MPI_Bcast(&file->u2r[i][j][1],file->nr,MPI_DOUBLE,0,world);		MPI_Bcast(&file->u2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
	}		}

	for (i = 0; i < file->nelements; i++)		for (i = 0; i < file->nelements; i++)
	for (j = 0; j <= i; j++) {		for (j = 0; j <= i; j++) {
	if (me == 0) grab(fp,file->nr,&file->w2r[i][j][1]);		if (me == 0) grab(fp,filename,file->nr,&file->w2r[i][j][1]);
	MPI_Bcast(&file->w2r[i][j][1],file->nr,MPI_DOUBLE,0,world);		MPI_Bcast(&file->w2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
	}		}

	@@ -918,14 +919,14 @@ void PairADP::interpolate(int n, double delta, double f, double *spline)
	only called by proc 0		only called by proc 0
	------------------------------------------------------------------------- */		------------------------------------------------------------------------- */

	void PairADP::grab(FILE fp, int n, double list)		void PairADP::grab(FILE fp, char filename, int n, double *list)
	{		{
	char *ptr;		char *ptr;
	char line[MAXLINE];		char line[MAXLINE];

	int i = 0;		int i = 0;
	while (i < n) {		while (i < n) {
	fgets(line,MAXLINE,fp);		utils::sfgets(FLERR,line,MAXLINE,fp,filename,error);
	ptr = strtok(line," \t\n\r\f");		ptr = strtok(line," \t\n\r\f");
	list[i++] = atof(ptr);		list[i++] = atof(ptr);
	while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr);		while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr);

src/MANYBODY/pair_adp.h

+1 −1

Original line number	Original line	Diff line number	Diff line
	@@ -82,7 +82,7 @@ class PairADP : public Pair {
	void allocate();		void allocate();
	void array2spline();		void array2spline();
	void interpolate(int, double, double , double *);		void interpolate(int, double, double , double *);
	void grab(FILE , int, double );		void grab(FILE , char , int, double *);

	void read_file(char *);		void read_file(char *);
	void file2array();		void file2array();

Admin message