| 8 |
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| 9 |
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public: |
| 10 |
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| 11 |
< |
Molecule( int start_index, int n_members, Atom *atoms ); |
| 11 |
> |
Molecule( int theNMembers, Atom **atomStart ); |
| 12 |
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~Molecule(); |
| 13 |
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| 14 |
< |
int get_n_members( void ); |
| 15 |
< |
Atom* get_member( int index ); |
| 14 |
> |
int getNMembers( void ) { return nMembers; } |
| 15 |
> |
Atom* getMember( int index ) { return myAtoms[index]; } |
| 16 |
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| 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 ); |
| 17 |
> |
void setBonds( int theNBonds, Bond** bondStart ); |
| 18 |
> |
int getNBonds( void ) { return nBonds; } |
| 19 |
> |
Bond* getBond( int index ) { return myBonds[index]; } |
| 20 |
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|
| 21 |
< |
void set_n_bends( int n_bends ); |
| 22 |
< |
int get_n_bends( void ); |
| 23 |
< |
void set_bend( Bend* the_bend, int index ); |
| 25 |
< |
Bend* get_bend( int index ); |
| 21 |
> |
void setBends( int theNBends, Bend** bendStart ); |
| 22 |
> |
int getNBends( void ) { return nBends; } |
| 23 |
> |
Bend* getBend( int index ) { return myBends[index]; } |
| 24 |
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|
| 25 |
< |
void set_n_torsions( int n_torsions ); |
| 26 |
< |
int get_n_torsions( void ); |
| 27 |
< |
void set_torsion( Torsion* the_torsion, int index ); |
| 30 |
< |
Torsion* get_torsion( int index ); |
| 25 |
> |
void setTorsions( int theNTorsions, Torsion** torsionStart ); |
| 26 |
> |
int getNTorsions( void ) { return nTorsions; } |
| 27 |
> |
Torsion* getTorsion( int index ) { return myTorsions[index]; } |
| 28 |
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| 29 |
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private: |
| 30 |
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|
| 31 |
< |
int c_start_index; |
| 32 |
< |
int c_n_members; |
| 36 |
< |
Atom* my_atoms; |
| 31 |
> |
int nMembers; |
| 32 |
> |
Atom** myAtoms; |
| 33 |
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|
| 34 |
< |
int c_n_bonds; |
| 35 |
< |
Bond* my_bonds; |
| 34 |
> |
int nBonds; |
| 35 |
> |
Bond** myBonds; |
| 36 |
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|
| 37 |
< |
int c_n_bends; |
| 38 |
< |
Bend* my_bends; |
| 37 |
> |
int nBends; |
| 38 |
> |
Bend** myBends; |
| 39 |
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|
| 40 |
< |
int c_n_torsions; |
| 41 |
< |
Torsion* my_torsions; |
| 40 |
> |
int nTorsions; |
| 41 |
> |
Torsion** myTorsions; |
| 42 |
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| 43 |
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}; |
| 44 |
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