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get rid of BIGINT_FORMAT and use std::string.replace() to expand time step in data and restart file names

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This commit is contained in:
Axel Kohlmeyer
2020-06-04 21:38:00 -04:00
parent ad15385f4c
commit 439eee3b86
3 changed files with 36 additions and 47 deletions
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59
src/write_data.cpp
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@ -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);
fmt::print(fp,"LAMMPS data file via write_data, version {}, "
"timestep = {}\n\n",universe->version,update->ntimestep);
fprintf(fp,"\n");
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)