version 1.14 | version 1.15 |
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return 0; | return 0; |
} | } |
| |
int topo_mol_write_psf(topo_mol *mol, FILE *file, int charmmfmt, int nocmap, | int topo_mol_write_psf(topo_mol *mol, FILE *file, int charmmfmt, int nocmap, int nopatches, |
void *v, void (*print_msg)(void *, const char *)) { | void *v, void (*print_msg)(void *, const char *)) { |
| |
char buf[128]; | char buf[128]; |
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fprintf(file," REMARKS segment %s { first %s; last %s; auto %s %s }\n", seg->segid, seg->pfirst, seg->plast, angles, diheds); | fprintf(file," REMARKS segment %s { first %s; last %s; auto %s %s }\n", seg->segid, seg->pfirst, seg->plast, angles, diheds); |
} | } |
| |
| if (!nopatches) { |
for ( patch = mol->patches; patch; patch = patch->next ) { | for ( patch = mol->patches; patch; patch = patch->next ) { |
strcpy(defpatch,""); | strcpy(defpatch,""); |
if (patch->deflt) strcpy(defpatch,"default"); | if (patch->deflt) strcpy(defpatch,"default"); |
| |
ipres++; | ipres++; |
} | } |
} | } |
| } |
fprintf(file,"\n"); | fprintf(file,"\n"); |
fgetpos(file,&save_pos); | fgetpos(file,&save_pos); |
fsetpos(file,&ntitle_pos); | fsetpos(file,&ntitle_pos); |