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 theNMembers, Atom **atomStart ); |
12 |
~Molecule(); |
13 |
|
14 |
int getNMembers( void ) { return nMembers; } |
15 |
Atom* getMember( int index ) { return myAtoms[index]; } |
16 |
|
17 |
void setBonds( int theNBonds, Bond** bondStart ); |
18 |
int getNBonds( void ) { return nBonds; } |
19 |
Bond* getBond( int index ) { return myBonds[index]; } |
20 |
|
21 |
void setBends( int theNBends, Bend** bendStart ); |
22 |
int getNBends( void ) { return nBends; } |
23 |
Bend* getBend( int index ) { return myBends[index]; } |
24 |
|
25 |
void setTorsions( int theNTorsions, Torsion** torsionStart ); |
26 |
int getNTorsions( void ) { return nTorsions; } |
27 |
Torsion* getTorsion( int index ) { return myTorsions[index]; } |
28 |
|
29 |
private: |
30 |
|
31 |
int nMembers; |
32 |
Atom** myAtoms; |
33 |
|
34 |
int nBonds; |
35 |
Bond** myBonds; |
36 |
|
37 |
int nBends; |
38 |
Bend** myBends; |
39 |
|
40 |
int nTorsions; |
41 |
Torsion** myTorsions; |
42 |
|
43 |
}; |
44 |
|
45 |
#endif |