ComplexEnergyCalculator

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KEYWORD

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AUTHORS

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CHANGES LOG

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GOALS

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USAGE

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enum CONFORMERS_PAIR_TYPE ;

    enum CONFORMERS_PAIR_TYPE {
        RECEPTOR_RECEPTOR = 0, LIGAND_LIGAND, RECEPTOR_LIGAND, LIGAND_RECEPTOR
    };

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class ComplexEnergy ;

    class ComplexEnergy {
    public:
        ComplexEnergy(Energy interEnergy, 
                      Energy receptorInterfaceEnergy, 
                      Energy ligandInterfaceEnergy,
                      Energy receptorEnergy, 
                      Energy ligandEnergy):
        m_interEnergy(interEnergy),
        m_receptorInterfaceEnergy(receptorInterfaceEnergy),m_ligandInterfaceEnergy(ligandInterfaceEnergy),
        m_receptorEnergy(receptorEnergy),m_ligandEnergy(ligandEnergy),
        m_allEnergy(interEnergy),m_interfaceEnergy(interEnergy) 
        {
            m_allEnergy += m_receptorEnergy;
            m_allEnergy += m_ligandEnergy;
            m_interfaceEnergy += m_receptorInterfaceEnergy;
            m_interfaceEnergy += m_ligandInterfaceEnergy;
        };

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const Energy& getInterEnergy() const ;

        inline const Energy& getInterEnergy() const                                              ;

Function is currently defined inline.

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const Energy& getReceptorInterfaceEnergy() const ;

        inline const Energy& getReceptorInterfaceEnergy() const                                                          ;

Function is currently defined inline.

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const Energy& getLigandInterfaceEnergy() const ;

        inline const Energy& getLigandInterfaceEnergy() const                                                        ;

Function is currently defined inline.

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const Energy& getReceptorEnergy() const ;

        inline const Energy& getReceptorEnergy() const                                                 ;

Function is currently defined inline.

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const Energy& getLigandEnergy() const ;

        inline const Energy& getLigandEnergy() const                                               ;

Function is currently defined inline.

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const Energy& getEnergy() const ;

        inline const Energy& getEnergy() const                                            ;

Function is currently defined inline.

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const Energy& getInterfaceEnergy() const ;

        inline const Energy& getInterfaceEnergy() const                                                  ;

Function is currently defined inline.

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friend ostream& operator<<(ostream& s, const ComplexEnergy& e);

        friend ostream& operator<<(ostream& s, const ComplexEnergy& e);    

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void printHeader(ostream& s, unsigned short fieldWidth) ;

        static void printHeader(ostream& s, unsigned short fieldWidth) ;

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