| 8 |
|
|
| 9 |
|
public: |
| 10 |
|
|
| 11 |
< |
Molecule( int start_index, int n_members, Atom *atoms ); |
| 12 |
< |
~Molecule(); |
| 11 |
> |
Molecule() {} |
| 12 |
> |
~Molecule() {} |
| 13 |
|
|
| 14 |
< |
int get_n_members( void ); |
| 15 |
< |
Atom* get_member( int index ); |
| 14 |
> |
int getNMembers( void ) { return nMembers; } |
| 15 |
> |
int getStartAtom( void ) { return startAtom; } |
| 16 |
> |
int getEndAtom( void ) { return endAtom; } |
| 17 |
> |
int getStampID( void ) { return stampID; } |
| 18 |
|
|
| 19 |
< |
void set_n_bonds( int n_bonds ); |
| 20 |
< |
int get_n_bonds( void ); |
| 21 |
< |
void set_bond( Bond* the_bond, int index ); |
| 22 |
< |
Bond* get_bond( int index ); |
| 19 |
> |
void setNMembers( int info ) { nMembers = info; } |
| 20 |
> |
void setStartAtom( int info ) { startAtom = info; } |
| 21 |
> |
void setEndAtom( int info ) { endAtom = info; } |
| 22 |
> |
void setStampID( int info ) { stampID = info; } |
| 23 |
> |
|
| 24 |
|
|
| 22 |
– |
void set_n_bends( int n_bends ); |
| 23 |
– |
int get_n_bends( void ); |
| 24 |
– |
void set_bend( Bend* the_bend, int index ); |
| 25 |
– |
Bend* get_bend( int index ); |
| 26 |
– |
|
| 27 |
– |
void set_n_torsions( int n_torsions ); |
| 28 |
– |
int get_n_torsions( void ); |
| 29 |
– |
void set_torsion( Torsion* the_torsion, int index ); |
| 30 |
– |
Torsion* get_torsion( int index ); |
| 31 |
– |
|
| 25 |
|
private: |
| 26 |
|
|
| 27 |
< |
int c_start_index; |
| 28 |
< |
int c_n_members; |
| 29 |
< |
Atom* my_atoms; |
| 37 |
< |
|
| 38 |
< |
int c_n_bonds; |
| 39 |
< |
Bond* my_bonds; |
| 27 |
> |
int nMembers; |
| 28 |
> |
int startAtom; |
| 29 |
> |
int endAtom; |
| 30 |
|
|
| 31 |
< |
int c_n_bends; |
| 42 |
< |
Bend* my_bends; |
| 43 |
< |
|
| 44 |
< |
int c_n_torsions; |
| 45 |
< |
Torsion* my_torsions; |
| 46 |
< |
|
| 31 |
> |
int stampID; |
| 32 |
|
}; |
| 33 |
|
|
| 34 |
|
#endif |
