improve MEAM file detection in pair_coeff command, get rid of ERRFMT() (12b379df) · Commits · 郑智淋 / lammps

src/USER-MEAMC/pair_meamc.cpp

+54 −18

Original line number	Original line	Diff line number	Diff line
	@@ -19,6 +19,7 @@
	#include <mpi.h>		#include <mpi.h>
	#include <cstdlib>		#include <cstdlib>
	#include <cstring>		#include <cstring>
			#include <string>
	#include "meam.h"		#include "meam.h"
	#include "atom.h"		#include "atom.h"
	#include "force.h"		#include "force.h"
	@@ -29,11 +30,11 @@
	#include "memory.h"		#include "memory.h"
	#include "error.h"		#include "error.h"
	#include "utils.h"		#include "utils.h"
			#include "fmt/format.h"

	using namespace LAMMPS_NS;		using namespace LAMMPS_NS;

	#define MAXLINE 1024		#define MAXLINE 1024
	#define ERRFMT(errfn,format,...) do { char _strbuf[128]; snprintf(_strbuf,sizeof(_strbuf),format,__VA_ARGS__); errfn(FLERR,_strbuf); } while (0)

	static const int nkeywords = 22;		static const int nkeywords = 22;
	static const char *keywords[] = {		static const char *keywords[] = {
	@@ -148,9 +149,8 @@ void PairMEAMC::compute(int eflag, int vflag)

	meam_inst->meam_dens_final(nlocal,eflag_either,eflag_global,eflag_atom,		meam_inst->meam_dens_final(nlocal,eflag_either,eflag_global,eflag_atom,
	&eng_vdwl,eatom,ntype,type,map,scale,errorflag);		&eng_vdwl,eatom,ntype,type,map,scale,errorflag);
	if (errorflag) {		if (errorflag)
	ERRFMT(error->one,"MEAM library error %d",errorflag);		error->one(FLERR,fmt::format("MEAM library error {}",errorflag));
	}

	comm->forward_comm_pair(this);		comm->forward_comm_pair(this);

	@@ -216,7 +216,35 @@ void PairMEAMC::coeff(int narg, char **arg)
	if (strcmp(arg[0],"") != 0 \|\| strcmp(arg[1],"") != 0)		if (strcmp(arg[0],"") != 0 \|\| strcmp(arg[1],"") != 0)
	error->all(FLERR,"Incorrect args for pair coefficients");		error->all(FLERR,"Incorrect args for pair coefficients");

	// read MEAM element names between 2 filenames		// check for presence of first meam file

			std::string lib_file = utils::get_potential_file_path(arg[2]);
			if (lib_file.empty())
			error->all(FLERR,fmt::format("Cannot open MEAM library file {}",lib_file));

			// find meam parameter file in arguments:
			// first word that is a file or "NULL" after the MEAM library file
			// we need to extract at least one element, so start from index 4

			int paridx=-1;
			std::string par_file;
			for (int i = 4; i < narg; ++i) {
			if (strcmp(arg[i],"NULL") == 0) {
			par_file = "NULL";
			paridx = i;
			break;
			}
			par_file = utils::get_potential_file_path(arg[i]);
			if (!par_file.empty()) {
			paridx=i;
			break;
			}
			}
			if (paridx < 0) error->all(FLERR,"No MEAM parameter file in pair coefficients");
			if ((narg - paridx - 1) != atom->ntypes)
			error->all(FLERR,"Incorrect args for pair coefficients");

			// MEAM element names between 2 filenames
	// nelements = # of MEAM elements		// nelements = # of MEAM elements
	// elements = list of unique element names		// elements = list of unique element names

	@@ -225,11 +253,13 @@ void PairMEAMC::coeff(int narg, char **arg)
	delete [] elements;		delete [] elements;
	delete [] mass;		delete [] mass;
	}		}
	nelements = narg - 4 - atom->ntypes;
			nelements = paridx - 3;
	if (nelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");		if (nelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");
	if (nelements > maxelt)		if (nelements > maxelt)
	ERRFMT(error->all, "Too many elements extracted from MEAM library (current limit: %d)."		error->all(FLERR,fmt::format("Too many elements extracted from MEAM "
	" Increase 'maxelt' in meam.h and recompile.", maxelt);		"library (current limit: {}). Increase "
			"'maxelt' in meam.h and recompile.", maxelt));
	elements = new char*[nelements];		elements = new char*[nelements];
	mass = new double[nelements];		mass = new double[nelements];

	@@ -243,7 +273,7 @@ void PairMEAMC::coeff(int narg, char **arg)
	// pass all parameters to MEAM package		// pass all parameters to MEAM package
	// tell MEAM package that setup is done		// tell MEAM package that setup is done

	read_files(arg[2],arg[2+nelements+1]);		read_files(lib_file,par_file);
	meam_inst->meam_setup_done(&cutmax);		meam_inst->meam_setup_done(&cutmax);

	// read args that map atom types to MEAM elements		// read args that map atom types to MEAM elements
	@@ -327,15 +357,17 @@ double PairMEAMC::init_one(int i, int j)

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

	void PairMEAMC::read_files(char globalfile, char userfile)		void PairMEAMC::read_files(const std::string &globalfile,
			const std::string &userfile)
	{		{
	// open global meamf file on proc 0		// open global meamf file on proc 0

	FILE *fp;		FILE *fp;
	if (comm->me == 0) {		if (comm->me == 0) {
	fp = force->open_potential(globalfile);		fp = force->open_potential(globalfile.c_str());
	if (fp == NULL)		if (fp == NULL)
	ERRFMT(error->one, "Cannot open MEAM potential file %s", globalfile);		error->one(FLERR,fmt::format("Cannot open MEAM potential file {}",
			globalfile));
	}		}

	// allocate parameter arrays		// allocate parameter arrays
	@@ -425,7 +457,8 @@ void PairMEAMC::read_files(char globalfile, char userfile)
	// map lat string to an integer		// map lat string to an integer

	if (!MEAM::str_to_lat(words[1], true, lat[index]))		if (!MEAM::str_to_lat(words[1], true, lat[index]))
	ERRFMT(error->one, "Unrecognized lattice type in MEAM library file: %s", words[1]);		error->one(FLERR,fmt::format("Unrecognized lattice type in MEAM "
			"library file: {}", words[1]));

	// store parameters		// store parameters

	@@ -525,14 +558,15 @@ void PairMEAMC::read_files(char globalfile, char userfile)

	// done if user param file is NULL		// done if user param file is NULL

	if (strcmp(userfile,"NULL") == 0) return;		if (userfile == "NULL") return;

	// open user param file on proc 0		// open user param file on proc 0

	if (comm->me == 0) {		if (comm->me == 0) {
	fp = force->open_potential(userfile);		fp = force->open_potential(userfile.c_str());
	if (fp == NULL)		if (fp == NULL)
	ERRFMT(error->one, "Cannot open MEAM potential file %s", userfile);		error->one(FLERR,fmt::format("Cannot open MEAM potential file {}",
			userfile));
	}		}

	// read settings		// read settings
	@@ -576,7 +610,8 @@ void PairMEAMC::read_files(char globalfile, char userfile)
	for (which = 0; which < nkeywords; which++)		for (which = 0; which < nkeywords; which++)
	if (strcmp(params[0],keywords[which]) == 0) break;		if (strcmp(params[0],keywords[which]) == 0) break;
	if (which == nkeywords)		if (which == nkeywords)
	ERRFMT(error->all, "Keyword %s in MEAM parameter file not recognized", params[0]);		error->all(FLERR,fmt::format("Keyword {} in MEAM parameter file not "
			"recognized", params[0]));

	nindex = nparams - 2;		nindex = nparams - 2;
	for (int i = 0; i < nindex; i++) index[i] = atoi(params[i+1]) - 1;		for (int i = 0; i < nindex; i++) index[i] = atoi(params[i+1]) - 1;
	@@ -586,7 +621,8 @@ void PairMEAMC::read_files(char globalfile, char userfile)
	if (which == 4) {		if (which == 4) {
	lattice_t latt;		lattice_t latt;
	if (!MEAM::str_to_lat(params[nparams-1], false, latt))		if (!MEAM::str_to_lat(params[nparams-1], false, latt))
	ERRFMT(error->all, "Unrecognized lattice type in MEAM parameter file: %s", params[nparams-1]);		error->all(FLERR, fmt::format("Unrecognized lattice type in MEAM "
			"parameter file: {}", params[nparams-1]));
	value = latt;		value = latt;
	}		}
	else value = atof(params[nparams-1]);		else value = atof(params[nparams-1]);

src/USER-MEAMC/pair_meamc.h

+2 −1

Original line number	Original line	Diff line number	Diff line
	@@ -22,6 +22,7 @@ PairStyle(meam,PairMEAMC)
	#define LMP_PAIR_MEAMC_H		#define LMP_PAIR_MEAMC_H

	#include "pair.h"		#include "pair.h"
			#include <string>

	namespace LAMMPS_NS {		namespace LAMMPS_NS {

	@@ -54,7 +55,7 @@ class PairMEAMC : public Pair {
	double **scale; // scaling factor for adapt		double **scale; // scaling factor for adapt

	void allocate();		void allocate();
	void read_files(char , char );		void read_files(const std::string &, const std::string &);
	void neigh_strip(int, int , int , int **);		void neigh_strip(int, int , int , int **);
	};		};

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