get rid of BIGINT_FORMAT and use std::string.replace() to expand time step in... (439eee3b) · Commits · 郑智淋 / lammps

src/write_data.cpp

+24 −35

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include "write_data.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include "atom.h"
		#include "atom_vec.h"
		#include "force.h"
		@@ -32,6 +33,8 @@
		#include "thermo.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -58,14 +61,10 @@ void WriteData::command(int narg, char **arg)

		// if filename contains a "*", replace with current timestep

		char *ptr;
		int n = strlen(arg[0]) + 16;
		char *file = new char[n];

		if ((ptr = strchr(arg[0],'*'))) {
		*ptr = '\0';
		sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1);
		} else strcpy(file,arg[0]);
		std::string file = arg[0];
		std::size_t found = file.find("*");
		if (found != std::string::npos)
		file.replace(found,1,fmt::format("{}",update->ntimestep));

		// read optional args
		// noinit is a hidden arg, only used by -r command-line switch
		@@ -124,9 +123,7 @@ void WriteData::command(int narg, char **arg)
		if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
		}

		write(file);

		delete [] file;
		write(file.c_str());
		}

		/* ----------------------------------------------------------------------
		@@ -134,7 +131,7 @@ void WriteData::command(int narg, char **arg)
		might later let it be directly called within run/minimize loop
		------------------------------------------------------------------------- */

		void WriteData::write(char *file)
		void WriteData::write(const char *file)
		{
		// special case where reneighboring is not done in integrator
		// on timestep data file is written (due to build_once being set)
		@@ -235,34 +232,26 @@ void WriteData::write(char *file)

		void WriteData::header()
		{
		fprintf(fp,"LAMMPS data file via write_data, version %s, "
		"timestep = " BIGINT_FORMAT "\n",
		universe->version,update->ntimestep);

		fprintf(fp,"\n");
		fmt::print(fp,"LAMMPS data file via write_data, version {}, "
		"timestep = {}\n\n",universe->version,update->ntimestep);

		fprintf(fp,BIGINT_FORMAT " atoms\n",atom->natoms);
		fprintf(fp,"%d atom types\n",atom->ntypes);
		fmt::print(fp,"{} atoms\n{} atom types\n",atom->natoms,atom->ntypes);

		// do not write molecular topology info for atom_style template

		if (atom->molecular == 1) {
		if (atom->nbonds \|\| atom->nbondtypes) {
		fprintf(fp,BIGINT_FORMAT " bonds\n",nbonds);
		fprintf(fp,"%d bond types\n",atom->nbondtypes);
		}
		if (atom->nangles \|\| atom->nangletypes) {
		fprintf(fp,BIGINT_FORMAT " angles\n",nangles);
		fprintf(fp,"%d angle types\n",atom->nangletypes);
		}
		if (atom->ndihedrals \|\| atom->ndihedraltypes) {
		fprintf(fp,BIGINT_FORMAT " dihedrals\n",ndihedrals);
		fprintf(fp,"%d dihedral types\n",atom->ndihedraltypes);
		}
		if (atom->nimpropers \|\| atom->nimpropertypes) {
		fprintf(fp,BIGINT_FORMAT " impropers\n",nimpropers);
		fprintf(fp,"%d improper types\n",atom->nimpropertypes);
		}
		if (atom->nbonds \|\| atom->nbondtypes)
		fmt::print(fp,"{} bonds\n{} bond types\n",
		nbonds,atom->nbondtypes);
		if (atom->nangles \|\| atom->nangletypes)
		fmt::print(fp,"{} angles\n{} angle types\n",
		nangles,atom->nangletypes);
		if (atom->ndihedrals \|\| atom->ndihedraltypes)
		fmt::print(fp,"{} dihedrals\n{} dihedral types\n",
		ndihedrals,atom->ndihedraltypes);
		if (atom->nimpropers \|\| atom->nimpropertypes)
		fmt::print(fp,"{} impropers\n{} improper types\n",
		nimpropers,atom->nimpropertypes);
		}

		if (fixflag)

src/write_data.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -28,7 +28,7 @@ class WriteData : protected Pointers {
		public:
		WriteData(class LAMMPS *);
		void command(int, char **);
		void write(char *);
		void write(const char *);

		private:
		int me,nprocs;

src/write_restart.cpp

+11 −11

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include "write_restart.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include "atom.h"
		#include "atom_vec.h"
		#include "group.h"
		@@ -35,6 +36,8 @@
		#include "mpiio.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		#include "lmprestart.h"

		@@ -63,15 +66,10 @@ void WriteRestart::command(int narg, char **arg)

		// if filename contains a "*", replace with current timestep

		char *ptr;
		int n = strlen(arg[0]) + 16;
		char *file = new char[n];

		if ((ptr = strchr(arg[0],'*'))) {
		*ptr = '\0';
		sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1);
		ptr = ''; // must restore arg[0] so it can be correctly parsed below
		} else strcpy(file,arg[0]);
		std::string file = arg[0];
		std::size_t found = file.find("*");
		if (found != std::string::npos)
		file.replace(found,1,fmt::format("{}",update->ntimestep));

		// check for multiproc output and an MPI-IO filename

		@@ -115,8 +113,10 @@ void WriteRestart::command(int narg, char **arg)

		// write single restart file

		write(file);
		delete [] file;
		char *fname = new char[file.size()+1];
		strcpy(fname,file.c_str());
		write(fname);
		delete[] fname;
		}

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

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