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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5464 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-04 19:49:15 +00:00
parent 136fb3b814
commit b414a4a22a
1 changed files with 17 additions and 17 deletions
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34
tools/restart2data.cpp
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@ -80,7 +80,7 @@ class Data {
int style_hybrid,style_molecular,style_peri; int style_hybrid,style_molecular,style_peri;
uint64_t natoms; uint64_t natoms;
int nbonds,nangles,ndihedrals,nimpropers; uint64_t nbonds,nangles,ndihedrals,nimpropers;
int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
int triclinic; int triclinic;
@ -480,16 +480,16 @@ void header(FILE *fp, Data &data)
else if (flag == NATOMS) data.natoms = read_uint64(fp); else if (flag == NATOMS) data.natoms = read_uint64(fp);
else if (flag == NTYPES) data.ntypes = read_int(fp); else if (flag == NTYPES) data.ntypes = read_int(fp);
else if (flag == NBONDS) data.nbonds = read_int(fp); else if (flag == NBONDS) data.nbonds = read_uint64(fp);
else if (flag == NBONDTYPES) data.nbondtypes = read_int(fp); else if (flag == NBONDTYPES) data.nbondtypes = read_int(fp);
else if (flag == BOND_PER_ATOM) data.bond_per_atom = read_int(fp); else if (flag == BOND_PER_ATOM) data.bond_per_atom = read_int(fp);
else if (flag == NANGLES) data.nangles = read_int(fp); else if (flag == NANGLES) data.nangles = read_uint64(fp);
else if (flag == NANGLETYPES) data.nangletypes = read_int(fp); else if (flag == NANGLETYPES) data.nangletypes = read_int(fp);
else if (flag == ANGLE_PER_ATOM) data.angle_per_atom = read_int(fp); else if (flag == ANGLE_PER_ATOM) data.angle_per_atom = read_int(fp);
else if (flag == NDIHEDRALS) data.ndihedrals = read_int(fp); else if (flag == NDIHEDRALS) data.ndihedrals = read_uint64(fp);
else if (flag == NDIHEDRALTYPES) data.ndihedraltypes = read_int(fp); else if (flag == NDIHEDRALTYPES) data.ndihedraltypes = read_int(fp);
else if (flag == DIHEDRAL_PER_ATOM) data.dihedral_per_atom = read_int(fp); else if (flag == DIHEDRAL_PER_ATOM) data.dihedral_per_atom = read_int(fp);
else if (flag == NIMPROPERS) data.nimpropers = read_int(fp); else if (flag == NIMPROPERS) data.nimpropers = read_uint64(fp);
else if (flag == NIMPROPERTYPES) data.nimpropertypes = read_int(fp); else if (flag == NIMPROPERTYPES) data.nimpropertypes = read_int(fp);
else if (flag == IMPROPER_PER_ATOM) data.improper_per_atom = read_int(fp); else if (flag == IMPROPER_PER_ATOM) data.improper_per_atom = read_int(fp);
else if (flag == BOXLO_0) data.xlo = read_double(fp); else if (flag == BOXLO_0) data.xlo = read_double(fp);
@ -2600,10 +2600,10 @@ void Data::stats()
printf(" Ntimestep = %d\n",ntimestep); printf(" Ntimestep = %d\n",ntimestep);
printf(" Nprocs = %d\n",nprocs); printf(" Nprocs = %d\n",nprocs);
printf(" Natoms = %lu\n",natoms); printf(" Natoms = %lu\n",natoms);
printf(" Nbonds = %d\n",nbonds); printf(" Nbonds = %lu\n",nbonds);
printf(" Nangles = %d\n",nangles); printf(" Nangles = %lu\n",nangles);
printf(" Ndihedrals = %d\n",ndihedrals); printf(" Ndihedrals = %lu\n",ndihedrals);
printf(" Nimpropers = %d\n",nimpropers); printf(" Nimpropers = %lu\n",nimpropers);
printf(" Unit style = %s\n",unit_style); printf(" Unit style = %s\n",unit_style);
printf(" Atom style = %s\n",atom_style); printf(" Atom style = %s\n",atom_style);
printf(" Pair style = %s\n",pair_style); printf(" Pair style = %s\n",pair_style);
@ -2632,10 +2632,10 @@ void Data::write(FILE *fp, FILE *fp2)
fprintf(fp,"\n"); fprintf(fp,"\n");
fprintf(fp,"%lu atoms\n",natoms); fprintf(fp,"%lu atoms\n",natoms);
if (nbonds) fprintf(fp,"%d bonds\n",nbonds); if (nbonds) fprintf(fp,"%lu bonds\n",nbonds);
if (nangles) fprintf(fp,"%d angles\n",nangles); if (nangles) fprintf(fp,"%lu angles\n",nangles);
if (ndihedrals) fprintf(fp,"%d dihedrals\n",ndihedrals); if (ndihedrals) fprintf(fp,"%lu dihedrals\n",ndihedrals);
if (nimpropers) fprintf(fp,"%d impropers\n",nimpropers); if (nimpropers) fprintf(fp,"%lu impropers\n",nimpropers);
fprintf(fp,"\n"); fprintf(fp,"\n");
@ -3226,21 +3226,21 @@ void Data::write(FILE *fp, FILE *fp2)
if (nbonds) { if (nbonds) {
fprintf(fp,"\nBonds\n\n"); fprintf(fp,"\nBonds\n\n");
for (int i = 0; i < nbonds; i++) for (uint64_t i = 0; i < nbonds; i++)
fprintf(fp,"%d %d %d %d\n", fprintf(fp,"%d %d %d %d\n",
i+1,bond_type[i],bond_atom1[i],bond_atom2[i]); i+1,bond_type[i],bond_atom1[i],bond_atom2[i]);
} }
if (nangles) { if (nangles) {
fprintf(fp,"\nAngles\n\n"); fprintf(fp,"\nAngles\n\n");
for (int i = 0; i < nangles; i++) for (uint64_t i = 0; i < nangles; i++)
fprintf(fp,"%d %d %d %d %d\n", fprintf(fp,"%d %d %d %d %d\n",
i+1,angle_type[i],angle_atom1[i],angle_atom2[i],angle_atom3[i]); i+1,angle_type[i],angle_atom1[i],angle_atom2[i],angle_atom3[i]);
} }
if (ndihedrals) { if (ndihedrals) {
fprintf(fp,"\nDihedrals\n\n"); fprintf(fp,"\nDihedrals\n\n");
for (int i = 0; i < ndihedrals; i++) for (uint64_t i = 0; i < ndihedrals; i++)
fprintf(fp,"%d %d %d %d %d %d\n", fprintf(fp,"%d %d %d %d %d %d\n",
i+1,dihedral_type[i],dihedral_atom1[i],dihedral_atom2[i], i+1,dihedral_type[i],dihedral_atom1[i],dihedral_atom2[i],
dihedral_atom3[i],dihedral_atom4[i]); dihedral_atom3[i],dihedral_atom4[i]);
@ -3248,7 +3248,7 @@ void Data::write(FILE *fp, FILE *fp2)
if (nimpropers) { if (nimpropers) {
fprintf(fp,"\nImpropers\n\n"); fprintf(fp,"\nImpropers\n\n");
for (int i = 0; i < nimpropers; i++) for (uint64_t i = 0; i < nimpropers; i++)
fprintf(fp,"%d %d %d %d %d %d\n", fprintf(fp,"%d %d %d %d %d %d\n",
i+1,improper_type[i],improper_atom1[i],improper_atom2[i], i+1,improper_type[i],improper_atom1[i],improper_atom2[i],
improper_atom3[i],improper_atom4[i]); improper_atom3[i],improper_atom4[i]);