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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1491 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-02-08 22:16:14 +00:00
parent ba8f17a5b2
commit ba82e3143f
1 changed files with 16 additions and 16 deletions
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32
tools/restart2data.cpp
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@ -13,8 +13,8 @@
// Convert a LAMMPS binary restart file into an ASCII text data file // Convert a LAMMPS binary restart file into an ASCII text data file
// //
// Syntax: restart2data restart-file data-file (parameter-file) // Syntax: restart2data restart-file data-file (input-file)
// parameter-file is optional // input-file is optional
// if specified it will contain LAMMPS input script commands // if specified it will contain LAMMPS input script commands
// for mass and force field info // for mass and force field info
// only a few force field styles support this option // only a few force field styles support this option
@ -287,7 +287,7 @@ int main (int argc, char **argv)
// syntax error check // syntax error check
if ((argc != 3) && (argc !=4)) { if ((argc != 3) && (argc !=4)) {
printf("Syntax: restart2data restart-file data-file [parameter-file]\n"); printf("Syntax: restart2data restart-file data-file (input-file)\n");
return 1; return 1;
} }
@ -364,7 +364,7 @@ int main (int argc, char **argv)
data.stats(); data.stats();
// write out data file and no parameter file // write out data file and no input file
if (argc == 3) { if (argc == 3) {
printf("Writing data file ...\n"); printf("Writing data file ...\n");
@ -376,7 +376,7 @@ int main (int argc, char **argv)
data.write(fp); data.write(fp);
fclose(fp); fclose(fp);
// write out data file and parameter file // write out data file and inpur file
} else { } else {
printf("Writing data file ...\n"); printf("Writing data file ...\n");
@ -385,10 +385,10 @@ int main (int argc, char **argv)
printf("ERROR: Cannot open data file %s\n",argv[2]); printf("ERROR: Cannot open data file %s\n",argv[2]);
return 1; return 1;
} }
printf("Writing parameter file ...\n"); printf("Writing input file ...\n");
FILE *fp2 = fopen(argv[3],"w"); FILE *fp2 = fopen(argv[3],"w");
if (fp2 == NULL) { if (fp2 == NULL) {
printf("ERROR: Cannot open parameter file %s\n",argv[3]); printf("ERROR: Cannot open input file %s\n",argv[3]);
return 1; return 1;
} }
@ -2382,10 +2382,10 @@ void Data::write(FILE *fp, FILE *fp2)
fprintf(fp,"%g %g zlo zhi\n",zlo,zhi); fprintf(fp,"%g %g zlo zhi\n",zlo,zhi);
if (triclinic) fprintf(fp,"%g %g %g xy xz yz\n",xy,xz,yz); if (triclinic) fprintf(fp,"%g %g %g xy xz yz\n",xy,xz,yz);
// write ff styles to parameter file // write ff styles to input file
if (fp2) { if (fp2) {
fprintf(fp2,"# LAMMPS parameter file from restart file: timestep = %d, procs = %d\n\n", fprintf(fp2,"# LAMMPS input file from restart file: timestep = %d, procs = %d\n\n",
ntimestep,nprocs); ntimestep,nprocs);
if (pair_style) fprintf(fp2,"pair_style %s\n",pair_style); if (pair_style) fprintf(fp2,"pair_style %s\n",pair_style);
if (bond_style) fprintf(fp2,"bond_style %s\n",bond_style); if (bond_style) fprintf(fp2,"bond_style %s\n",bond_style);
@ -2398,7 +2398,7 @@ void Data::write(FILE *fp, FILE *fp2)
fprintf(fp2,"\n"); fprintf(fp2,"\n");
} }
// mass to either data file or parameter file // mass to either data file or input file
if (mass) { if (mass) {
if (fp2) { if (fp2) {
@ -2536,7 +2536,7 @@ void Data::write(FILE *fp, FILE *fp2)
} }
} }
// pair coeffs to parameter file // pair coeffs to input file
// only supported styles = cg/cmm // only supported styles = cg/cmm
if (pair_style && fp2) { if (pair_style && fp2) {
@ -2552,7 +2552,7 @@ void Data::write(FILE *fp, FILE *fp2)
} }
} else { } else {
printf("ERROR: Cannot write pair_style %s to parameter file\n", printf("ERROR: Cannot write pair_style %s to input file\n",
pair_style); pair_style);
exit(1); exit(1);
} }
@ -2602,7 +2602,7 @@ void Data::write(FILE *fp, FILE *fp2)
} }
} }
// bond coeffs to parameter file // bond coeffs to input file
// only supported styles = harmonic // only supported styles = harmonic
if (bond_style && fp2) { if (bond_style && fp2) {
@ -2612,7 +2612,7 @@ void Data::write(FILE *fp, FILE *fp2)
bond_harmonic_k[i],bond_harmonic_r0[i]); bond_harmonic_k[i],bond_harmonic_r0[i]);
} else { } else {
printf("ERROR: Cannot write bond_style %s to parameter file\n", printf("ERROR: Cannot write bond_style %s to input file\n",
bond_style); bond_style);
exit(1); exit(1);
} }
@ -2675,7 +2675,7 @@ void Data::write(FILE *fp, FILE *fp2)
} }
} }
// angle coeffs to parameter file // angle coeffs to input file
// only supported styles = cosine/squared, harmonic, cg/cmm // only supported styles = cosine/squared, harmonic, cg/cmm
if (angle_style && fp2) { if (angle_style && fp2) {
@ -2700,7 +2700,7 @@ void Data::write(FILE *fp, FILE *fp2)
angle_cg_cmm_sigma[i]); angle_cg_cmm_sigma[i]);
} else { } else {
printf("ERROR: Cannot write angle_style %s to parameter file\n", printf("ERROR: Cannot write angle_style %s to input file\n",
angle_style); angle_style);
exit(1); exit(1);
} }