version 1.22 | version 1.23 |
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| |
topo_mol_destroy_atom(topo_mol_unlink_atom(&(res->atoms),target->aname)); | topo_mol_destroy_atom(topo_mol_unlink_atom(&(res->atoms),target->aname)); |
} | } |
| |
int topo_mol_rename_atom(topo_mol *mol, const topo_mol_ident_t *target, | int topo_mol_set_name(topo_mol *mol, const topo_mol_ident_t *target, |
const char *name) { | const char *name) { |
topo_mol_residue_t *res; | topo_mol_residue_t *res; |
topo_mol_atom_t *atom; | topo_mol_atom_t *atom; |
| |
return 0; | return 0; |
} | } |
| |
| int topo_mol_set_resname(topo_mol *mol, const topo_mol_ident_t *target, |
| const char *rname) { |
| topo_mol_residue_t *res; |
| if ( ! mol ) return -1; |
| if ( ! target ) return -2; |
| res = topo_mol_get_res(mol,target,0); |
| if ( ! res ) return -3; |
| strcpy(res->name,rname); |
| return 0; |
| } |
| |
| int topo_mol_set_segid(topo_mol *mol, const topo_mol_ident_t *target, |
| const char *segid) { |
| topo_mol_segment_t *seg; |
| if ( ! mol ) return -1; |
| if ( ! target ) return -2; |
| seg = topo_mol_get_seg(mol,target); |
| if ( ! seg ) return -3; |
| strcpy(seg->segid,segid); |
| return 0; |
| } |
| |
int topo_mol_set_element(topo_mol *mol, const topo_mol_ident_t *target, | int topo_mol_set_element(topo_mol *mol, const topo_mol_ident_t *target, |
const char *element, int replace) { | const char *element, int replace) { |
topo_mol_residue_t *res; | topo_mol_residue_t *res; |
| |
return 0; | return 0; |
} | } |
| |
| int topo_mol_set_mass(topo_mol *mol, const topo_mol_ident_t *target, |
| double mass) { |
| topo_mol_residue_t *res; |
| topo_mol_atom_t *atom; |
| if ( ! mol ) return -1; |
| if ( ! target ) return -2; |
| res = topo_mol_get_res(mol,target,0); |
| if ( ! res ) return -3; |
| for ( atom = res->atoms; atom; atom = atom->next ) { |
| if ( ! strcmp(target->aname,atom->name) ) break; |
| } |
| if ( ! atom ) return -3; |
| |
| atom->mass = mass; |
| return 0; |
| } |
| |
| int topo_mol_set_charge(topo_mol *mol, const topo_mol_ident_t *target, |
| double charge) { |
| topo_mol_residue_t *res; |
| topo_mol_atom_t *atom; |
| if ( ! mol ) return -1; |
| if ( ! target ) return -2; |
| res = topo_mol_get_res(mol,target,0); |
| if ( ! res ) return -3; |
| for ( atom = res->atoms; atom; atom = atom->next ) { |
| if ( ! strcmp(target->aname,atom->name) ) break; |
| } |
| if ( ! atom ) return -3; |
| |
| atom->charge = charge; |
| return 0; |
| } |
| |
int topo_mol_set_bfactor(topo_mol *mol, const topo_mol_ident_t *target, | int topo_mol_set_bfactor(topo_mol *mol, const topo_mol_ident_t *target, |
double bfactor) { | double bfactor) { |
topo_mol_residue_t *res; | topo_mol_residue_t *res; |