Update pair eam (49a40f50) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_eam.cpp

+49 −43

Original line number	Diff line number	Diff line
		@@ -29,6 +29,8 @@
		#include "error.h"
		#include "update.h"
		#include "utils.h"
		#include "tokenizer.h"
		#include "potential_file_reader.h"

		using namespace LAMMPS_NS;

		@@ -462,30 +464,42 @@ void PairEAM::read_file(char *filename)
		{
		Funcfl *file = &funcfl[nfuncfl-1];

		int me = comm->me;
		FILE *fptr;
		char line[MAXLINE];
		if(comm->me == 0) {
		PotentialFileReader reader(lmp, filename, "EAM");

		if (me == 0) {
		fptr = force->open_potential(filename);
		if (fptr == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open EAM potential file %s",filename);
		error->one(FLERR,str);
		}
		}
		try {
		char * line = nullptr;

		reader.skip_line();

		line = reader.next_line(2);
		ValueTokenizer values(line);
		values.next_int(); // ignore
		file->mass = values.next_double();

		int tmp,nwords;
		if (me == 0) {
		utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
		utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
		sscanf(line,"%d %lg",&tmp,&file->mass);
		utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
		nwords = sscanf(line,"%d %lg %d %lg %lg",
		&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
		line = reader.next_line(5);
		values = ValueTokenizer(line);
		file->nrho = values.next_int();
		file->drho = values.next_double();
		file->nr = values.next_int();
		file->dr = values.next_double();
		file->cut = values.next_double();

		if ((file->nrho <= 0) \|\| (file->nr <= 0) \|\| (file->dr <= 0.0))
		error->one(FLERR,"Invalid EAM potential file");

		memory->create(file->frho, (file->nrho+1), "pair:frho");
		memory->create(file->rhor, (file->nr+1), "pair:rhor");
		memory->create(file->zr, (file->nr+1), "pair:zr");

		reader.next_dvector(file->nrho, &file->frho[1]);
		reader.next_dvector(file->nr, &file->zr[1]);
		reader.next_dvector(file->nr, &file->rhor[1]);
		} catch (TokenizerException & e) {
		error->one(FLERR, e.what());
		}
		}

		MPI_Bcast(&nwords,1,MPI_INT,0,world);
		MPI_Bcast(&file->mass, 1, MPI_DOUBLE, 0, world);
		MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);
		MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);
		@@ -493,23 +507,15 @@ void PairEAM::read_file(char *filename)
		MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
		MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);

		if ((nwords != 5) \|\| (file->nrho <= 0) \|\| (file->nr <= 0) \|\| (file->dr <= 0.0))
		error->all(FLERR,"Invalid EAM potential file");

		if(comm->me != 0) {
		memory->create(file->frho, (file->nrho+1), "pair:frho");
		memory->create(file->rhor, (file->nr+1), "pair:rhor");
		memory->create(file->zr, (file->nr+1), "pair:zr");
		}

		if (me == 0) grab(fptr,file->nrho,&file->frho[1]);
		MPI_Bcast(&file->frho[1], file->nrho, MPI_DOUBLE, 0, world);

		if (me == 0) grab(fptr,file->nr,&file->zr[1]);
		MPI_Bcast(&file->zr[1], file->nr, MPI_DOUBLE, 0, world);

		if (me == 0) grab(fptr,file->nr,&file->rhor[1]);
		MPI_Bcast(&file->rhor[1], file->nr, MPI_DOUBLE, 0, world);

		if (me == 0) fclose(fptr);
		}

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

src/potential_file_reader.cpp

+33 −1

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@
		#include "comm.h"
		#include "potential_file_reader.h"
		#include "utils.h"
		#include "tokenizer.h"

		#include <cstring>

		@@ -28,7 +29,7 @@ using namespace LAMMPS_NS;

		PotentialFileReader::PotentialFileReader(LAMMPS *lmp,
		const std::string &filename,
		const std::string &potential_name) : Pointers(lmp) {
		const std::string &potential_name) : Pointers(lmp), filename(filename) {
		if (comm->me != 0) {
		error->one(FLERR, "PotentialFileReader should only be called by proc 0!");
		}
		@@ -46,6 +47,16 @@ PotentialFileReader::~PotentialFileReader() {
		fclose(fp);
		}

		void PotentialFileReader::skip_line() {
		char *ptr = fgets(line, MAXLINE, fp);
		if (ptr == nullptr) {
		// EOF
		char str[128];
		snprintf(str, 128, "Missing line in %s potential file!", potential_name.c_str());
		error->one(FLERR, str);
		}
		}

		char *PotentialFileReader::next_line(int nparams) {
		// concatenate lines until have nparams words
		int n = 0;
		@@ -95,3 +106,24 @@ char *PotentialFileReader::next_line(int nparams) {

		return line;
		}

		void PotentialFileReader::next_dvector(int n, double * list) {
		int i = 0;
		while (i < n) {
		char *ptr = fgets(line, MAXLINE, fp);

		if (ptr == nullptr) {
		// EOF
		if (i < n) {
		char str[128];
		snprintf(str, 128, "Incorrect format in %s potential file! %d/%d values", potential_name.c_str(), i, n);
		error->one(FLERR, str);
		}
		}

		ValueTokenizer values(line);
		while(values.has_next()) {
		list[i++] = values.next_double();
		}
		}
		}

src/potential_file_reader.h

+4 −1

Original line number	Diff line number	Diff line
		@@ -26,6 +26,7 @@ namespace LAMMPS_NS
		{
		class PotentialFileReader : protected Pointers {
		std::string potential_name;
		std::string filename;
		static const int MAXLINE = 1024;
		char line[MAXLINE];
		FILE *fp;
		@@ -34,7 +35,9 @@ namespace LAMMPS_NS
		PotentialFileReader(class LAMMPS *lmp, const std::string &filename, const std::string &potential_name);
		~PotentialFileReader();

		void skip_line();
		char * next_line(int nparams);
		void next_dvector(int n, double * list);
		};

		} // namespace LAMMPS_NS

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