| 1 |
#ifndef _MOLECULE_H_ |
| 2 |
#define _MOLECULE_H_ |
| 3 |
|
| 4 |
#include "Atom.hpp" |
| 5 |
#include "SRI.hpp" |
| 6 |
|
| 7 |
class Molecule{ |
| 8 |
|
| 9 |
public: |
| 10 |
|
| 11 |
Molecule( int start_index, int n_members, Atom *atoms ); |
| 12 |
~Molecule(); |
| 13 |
|
| 14 |
int get_n_members( void ); |
| 15 |
Atom* get_member( int index ); |
| 16 |
|
| 17 |
void set_n_bonds( int n_bonds ); |
| 18 |
int get_n_bonds( void ); |
| 19 |
void set_bond( Bond* the_bond, int index ); |
| 20 |
Bond* get_bond( int index ); |
| 21 |
|
| 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 |
|
| 32 |
private: |
| 33 |
|
| 34 |
int c_start_index; |
| 35 |
int c_n_members; |
| 36 |
Atom* my_atoms; |
| 37 |
|
| 38 |
int c_n_bonds; |
| 39 |
Bond* my_bonds; |
| 40 |
|
| 41 |
int c_n_bends; |
| 42 |
Bend* my_bends; |
| 43 |
|
| 44 |
int c_n_torsions; |
| 45 |
Torsion* my_torsions; |
| 46 |
|
| 47 |
}; |
| 48 |
|
| 49 |
#endif |
