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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5523 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-11 00:43:41 +00:00
parent 4558c28bbc
commit 663cd083d8
1 changed files with 48 additions and 39 deletions
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87
tools/restart2data.cpp
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@ -39,6 +39,7 @@
typedef int tagint;
typedef int64_t bigint;
#define BIGINT_FORMAT "%lld"
// same as write_restart.cpp
@ -2615,22 +2616,25 @@ Data::Data() {}
void Data::stats()
{
char fstr[64];
printf(" Restart file version = %s\n",version);
printf(" Ntimestep = %d\n",ntimestep);
sprintf(fstr," Ntimestep = %s\n",BIGINT_FORMAT);
printf(fstr,ntimestep);
printf(" Nprocs = %d\n",nprocs);
if (size_bigint == 8) {
printf(" Natoms = %ld\n",natoms);
printf(" Nbonds = %ld\n",nbonds);
printf(" Nangles = %ld\n",nangles);
printf(" Ndihedrals = %ld\n",ndihedrals);
printf(" Nimpropers = %ld\n",nimpropers);
} else if (size_bigint == 4) {
printf(" Natoms = %d\n",natoms);
printf(" Nbonds = %d\n",nbonds);
printf(" Nangles = %d\n",nangles);
printf(" Ndihedrals = %d\n",ndihedrals);
printf(" Nimpropers = %d\n",nimpropers);
}
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(" Unit style = %s\n",unit_style);
printf(" Atom style = %s\n",atom_style);
printf(" Pair style = %s\n",pair_style);
@ -2648,35 +2652,36 @@ void Data::stats()
}
// ---------------------------------------------------------------------
// write the data file
// write the data file and input file
// ---------------------------------------------------------------------
void Data::write(FILE *fp, FILE *fp2)
{
if (size_bigint == 8)
fprintf(fp,
"LAMMPS data file from restart file: timestep = %ld, procs = %d\n",
ntimestep,nprocs);
else
fprintf(fp,
"LAMMPS data file from restart file: timestep = %d, procs = %d\n",
ntimestep,nprocs);
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");
if (size_bigint == 8) {
fprintf(fp,"%ld atoms\n",natoms);
if (nbonds) fprintf(fp,"%ld bonds\n",nbonds);
if (nangles) fprintf(fp,"%ld angles\n",nangles);
if (ndihedrals) fprintf(fp,"%ld dihedrals\n",ndihedrals);
if (nimpropers) fprintf(fp,"%ld impropers\n",nimpropers);
} else if (size_bigint == 4) {
fprintf(fp,"%d atoms\n",natoms);
if (nbonds) fprintf(fp,"%d bonds\n",nbonds);
if (nangles) fprintf(fp,"%d angles\n",nangles);
if (ndihedrals) fprintf(fp,"%d dihedrals\n",ndihedrals);
if (nimpropers) fprintf(fp,"%d impropers\n",nimpropers);
} else
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,"\n");
@ -2696,8 +2701,12 @@ void Data::write(FILE *fp, FILE *fp2)
// write ff styles to input file
if (fp2) {
fprintf(fp2,"# LAMMPS input file from restart file: timestep = %d, procs = %d\n\n",
ntimestep,nprocs);
sprintf(fstr,
"# LAMMPS input file from restart file: "
"timestep = %s, procs = %%d\n\n",
BIGINT_FORMAT);
fprintf(fp2,fstr,ntimestep,nprocs);
if (pair_style) fprintf(fp2,"pair_style %s\n",pair_style);
if (bond_style) fprintf(fp2,"bond_style %s\n",bond_style);
if (angle_style) fprintf(fp2,"angle_style %s\n",angle_style);