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mmeineke |
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#ifndef _MOLECULE_H_ |
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#define _MOLECULE_H_ |
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#include "Atom.hpp" |
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#include "SRI.hpp" |
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class Molecule{ |
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public: |
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Molecule( int start_index, int n_members, Atom *atoms ); |
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~Molecule(); |
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int get_n_members( void ); |
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Atom* get_member( int index ); |
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void set_n_bonds( int n_bonds ); |
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int get_n_bonds( void ); |
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void set_bond( Bond* the_bond, int index ); |
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Bond* get_bond( int index ); |
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void set_n_bends( int n_bends ); |
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int get_n_bends( void ); |
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void set_bend( Bend* the_bend, int index ); |
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Bend* get_bend( int index ); |
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void set_n_torsions( int n_torsions ); |
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int get_n_torsions( void ); |
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void set_torsion( Torsion* the_torsion, int index ); |
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Torsion* get_torsion( int index ); |
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private: |
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int c_start_index; |
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int c_n_members; |
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Atom* my_atoms; |
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int c_n_bonds; |
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Bond* my_bonds; |
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int c_n_bends; |
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Bend* my_bends; |
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int c_n_torsions; |
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Torsion* my_torsions; |
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}; |
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#endif |
