--- branches/mmeineke/mdtools/headers/Molecule.hpp 2002/07/09 18:40:59 10 +++ trunk/mdtools/headers/Molecule.hpp 2002/09/23 15:12:42 112 @@ -8,41 +8,37 @@ class Molecule{ (public) public: - Molecule( int start_index, int n_members, Atom *atoms ); + Molecule( int theNMembers, Atom **atomStart ); ~Molecule(); - int get_n_members( void ); - Atom* get_member( int index ); + int getNMembers( void ) { return nMembers; } + Atom* getMember( int index ) { return myAtoms[index]; } - void set_n_bonds( int n_bonds ); - int get_n_bonds( void ); - void set_bond( Bond* the_bond, int index ); - Bond* get_bond( int index ); + void setBonds( int theNBonds, Bond** bondStart ); + int getNBonds( void ) { return nBonds; } + Bond* getBond( int index ) { return myBonds[index]; } - void set_n_bends( int n_bends ); - int get_n_bends( void ); - void set_bend( Bend* the_bend, int index ); - Bend* get_bend( int index ); + void setBends( int theNBends, Bend** bendStart ); + int getNBends( void ) { return nBends; } + Bend* getBend( int index ) { return myBends[index]; } - void set_n_torsions( int n_torsions ); - int get_n_torsions( void ); - void set_torsion( Torsion* the_torsion, int index ); - Torsion* get_torsion( int index ); + void setTorsions( int theNTorsions, Torsion** torsionStart ); + int getNTorsions( void ) { return nTorsions; } + Torsion* getTorsion( int index ) { return myTorsions[index]; } private: - int c_start_index; - int c_n_members; - Atom* my_atoms; + int nMembers; + Atom** myAtoms; - int c_n_bonds; - Bond* my_bonds; + int nBonds; + Bond** myBonds; - int c_n_bends; - Bend* my_bends; + int nBends; + Bend** myBends; - int c_n_torsions; - Torsion* my_torsions; + int nTorsions; + Torsion** myTorsions; };