| 8 |
|
|
| 9 |
|
public: |
| 10 |
|
|
| 11 |
< |
Molecule( int theNMembers, Atom **atomStart ); |
| 12 |
< |
~Molecule(); |
| 11 |
> |
Molecule() {} |
| 12 |
> |
~Molecule() {} |
| 13 |
|
|
| 14 |
|
int getNMembers( void ) { return nMembers; } |
| 15 |
< |
Atom* getMember( int index ) { return myAtoms[index]; } |
| 15 |
> |
int getStartAtom( void ) { return startAtom; } |
| 16 |
> |
int getEndAtom( void ) { return endAtom; } |
| 17 |
|
|
| 18 |
< |
void setBonds( int theNBonds, Bond** bondStart ); |
| 19 |
< |
int getNBonds( void ) { return nBonds; } |
| 20 |
< |
Bond* getBond( int index ) { return myBonds[index]; } |
| 18 |
> |
void setNMembers( int info ) { nMembers = info; } |
| 19 |
> |
void setStartAtom( int info ) { startAtom = info; } |
| 20 |
> |
void setEndAtom( int info ) { endAtom = info; } |
| 21 |
> |
|
| 22 |
|
|
| 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 |
– |
|
| 23 |
|
private: |
| 24 |
|
|
| 25 |
|
int nMembers; |
| 26 |
< |
Atom** myAtoms; |
| 26 |
> |
int startAtom; |
| 27 |
> |
int endAtom; |
| 28 |
|
|
| 34 |
– |
int nBonds; |
| 35 |
– |
Bond** myBonds; |
| 36 |
– |
|
| 37 |
– |
int nBends; |
| 38 |
– |
Bend** myBends; |
| 39 |
– |
|
| 40 |
– |
int nTorsions; |
| 41 |
– |
Torsion** myTorsions; |
| 42 |
– |
|
| 29 |
|
}; |
| 30 |
|
|
| 31 |
|
#endif |
