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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5646 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-02-15 19:26:53 +00:00
parent 0ceef881a7
commit 8b7754f68a
1 changed files with 24 additions and 49 deletions
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73
tools/restart2data.cpp
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@ -28,7 +28,6 @@
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "stdint.h"
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
@ -37,9 +36,13 @@
// these should match settings in src/lmptype.h
#include "stdint.h"
#define __STDC_FORMAT_MACROS
#include "inttypes.h"
typedef int tagint;
typedef int64_t bigint;
#define BIGINT_FORMAT "%lld"
#define BIGINT_FORMAT "%" PRId64
// same as write_restart.cpp
@ -2621,21 +2624,13 @@ void Data::stats()
char fstr[64];
printf(" Restart file version = %s\n",version);
sprintf(fstr," Ntimestep = %s\n",BIGINT_FORMAT);
printf(fstr,ntimestep);
printf(" Ntimestep = " BIGINT_FORMAT "\n",ntimestep);
printf(" Nprocs = %d\n",nprocs);
sprintf(fstr," Natoms = %s\n",BIGINT_FORMAT);
printf(fstr,natoms);
sprintf(fstr," Nbonds = %s\n",BIGINT_FORMAT);
printf(fstr,nbonds);
sprintf(fstr," Nangles = %s\n",BIGINT_FORMAT);
printf(fstr,nangles);
sprintf(fstr," Ndihedrals = %s\n",BIGINT_FORMAT);
printf(fstr,ndihedrals);
sprintf(fstr," Nimpropers = %s\n",BIGINT_FORMAT);
printf(fstr,nimpropers);
printf(" Natoms = " BIGINT_FORMAT "\n",natoms);
printf(" Nbonds = " BIGINT_FORMAT "\n",nbonds);
printf(" Nangles = " BIGINT_FORMAT "\n",nangles);
printf(" Ndihedrals = " BIGINT_FORMAT "\n",ndihedrals);
printf(" Nimpropers = " BIGINT_FORMAT "\n",nimpropers);
printf(" Unit style = %s\n",unit_style);
printf(" Atom style = %s\n",atom_style);
@ -2659,31 +2654,14 @@ void Data::stats()
void Data::write(FILE *fp, FILE *fp2)
{
char fstr[128];
sprintf(fstr,
"LAMMPS data file from restart file: timestep = %s, procs = %%d\n",
BIGINT_FORMAT);
fprintf(fp,fstr,ntimestep,nprocs);
fprintf(fp,"\n");
fprintf(fp,"LAMMPS data file from restart file: timestep = "
BIGINT_FORMAT ", procs = %d\n\n",ntimestep,nprocs);
sprintf(fstr,"%s atoms\n",BIGINT_FORMAT);
fprintf(fp,fstr,natoms);
if (nbonds) {
sprintf(fstr,"%s bonds\n",BIGINT_FORMAT);
fprintf(fp,fstr,nbonds);
}
if (nangles) {
sprintf(fstr,"%s angles\n",BIGINT_FORMAT);
fprintf(fp,fstr,nangles);
}
if (ndihedrals) {
sprintf(fstr,"%s dihedrals\n",BIGINT_FORMAT);
fprintf(fp,fstr,ndihedrals);
}
if (nimpropers) {
sprintf(fstr,"%s impropers\n",BIGINT_FORMAT);
fprintf(fp,fstr,nimpropers);
}
fprintf(fp,BIGINT_FORMAT " atoms\n",natoms);
if (nbonds) fprintf(fp,BIGINT_FORMAT " bonds\n",nbonds);
if (nangles) fprintf(fp,BIGINT_FORMAT " angles\n",nangles);
if (ndihedrals) fprintf(fp,BIGINT_FORMAT " dihedrals\n",ndihedrals);
if (nimpropers) fprintf(fp,BIGINT_FORMAT " impropers\n",nimpropers);
fprintf(fp,"\n");
@ -2703,11 +2681,8 @@ void Data::write(FILE *fp, FILE *fp2)
// write ff styles to input file
if (fp2) {
sprintf(fstr,
"# LAMMPS input file from restart file: "
"timestep = %s, procs = %%d\n\n",
BIGINT_FORMAT);
fprintf(fp2,fstr,ntimestep,nprocs);
fprintf(fp2,"# LAMMPS input file from restart file: "
"timestep = " BIGINT_FORMAT ", procs = %d\n\n",ntimestep,nprocs);
if (pair_style) fprintf(fp2,"pair_style %s\n",pair_style);
if (bond_style) fprintf(fp2,"bond_style %s\n",bond_style);
@ -3279,21 +3254,21 @@ void Data::write(FILE *fp, FILE *fp2)
if (nbonds) {
fprintf(fp,"\nBonds\n\n");
for (uint64_t i = 0; i < nbonds; i++)
fprintf(fp,"%d %d %d %d\n",
fprintf(fp,BIGINT_FORMAT " %d %d %d\n",
i+1,bond_type[i],bond_atom1[i],bond_atom2[i]);
}
if (nangles) {
fprintf(fp,"\nAngles\n\n");
for (uint64_t i = 0; i < nangles; i++)
fprintf(fp,"%d %d %d %d %d\n",
fprintf(fp,BIGINT_FORMAT " %d %d %d %d\n",
i+1,angle_type[i],angle_atom1[i],angle_atom2[i],angle_atom3[i]);
}
if (ndihedrals) {
fprintf(fp,"\nDihedrals\n\n");
for (uint64_t i = 0; i < ndihedrals; i++)
fprintf(fp,"%d %d %d %d %d %d\n",
fprintf(fp,BIGINT_FORMAT " %d %d %d %d %d\n",
i+1,dihedral_type[i],dihedral_atom1[i],dihedral_atom2[i],
dihedral_atom3[i],dihedral_atom4[i]);
}
@ -3301,7 +3276,7 @@ void Data::write(FILE *fp, FILE *fp2)
if (nimpropers) {
fprintf(fp,"\nImpropers\n\n");
for (uint64_t i = 0; i < nimpropers; i++)
fprintf(fp,"%d %d %d %d %d %d\n",
fprintf(fp,BIGINT_FORMAT " %d %d %d %d %d\n",
i+1,improper_type[i],improper_atom1[i],improper_atom2[i],
improper_atom3[i],improper_atom4[i]);
}