BindingEnergyCalculator

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KEYWORD

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CHANGES LOG

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BindingEnergyCalculator(const RotamerMolecule& rec,const RotamerMolecule& lig);

    BindingEnergyCalculator(const RotamerMolecule& rec,const RotamerMolecule& lig);

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void refresh();

    void refresh();

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float calcInterfaceCenterOfMass(const RigidTrans3& rt3, float interfaceThr);

    float calcInterfaceCenterOfMass(const RigidTrans3& rt3,  float interfaceThr);

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float calcInterfaceCenterOfMassNW(const RigidTrans3& rt3, float interfaceThr) const;

    float calcInterfaceCenterOfMassNW(const RigidTrans3& rt3,  float interfaceThr) const;

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float calcInterfaceCenterOfMassWW(const RigidTrans3& rt3, float interfaceThr) const;

    float calcInterfaceCenterOfMassWW(const RigidTrans3& rt3,  float interfaceThr) const;

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void setupInterface(const RigidTrans3& rt3, float interfaceThr);

    void setupInterface(const RigidTrans3& rt3,  float interfaceThr);

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Energy compute(const RigidTrans3& rt3) const;

    Energy compute(const RigidTrans3& rt3) const;

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void findMovable(const RigidTrans3& rt3, vector< bool>& recMovableResidues, vector< bool>& ligMovableResidues) const;

    void findMovable(const RigidTrans3& rt3, vector< bool>& recMovableResidues, vector< bool>& ligMovableResidues) const;

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Energy compute(const RigidTrans3& rt3, const Vector3& centerOfRotation, float dE_dTR[]) const;

    Energy compute(const RigidTrans3& rt3, const Vector3& centerOfRotation, float dE_dTR[]) const;

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Energy computeRBM(const RigidTrans3& rt3,bool full) const ;

    Energy computeRBM(const RigidTrans3& rt3,bool full) const ;

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const vector< bool>& getReceptorInterfaceResidues() const ;

    	const vector< bool>& getReceptorInterfaceResidues() const
                                                     
;

Function is currently defined inline.

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const vector< bool>& getLigandInterfaceResidues() const ;

    const vector< bool>& getLigandInterfaceResidues() const
                                                     
;

Function is currently defined inline.

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const Vector3& getLigandInterfaceCenterOfMass() const ;

    const Vector3& getLigandInterfaceCenterOfMass() const
                                                       
;

Function is currently defined inline.

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const Vector3& getReceptorInterfaceCenterOfMass() const ;

      const Vector3& getReceptorInterfaceCenterOfMass() const
                                                         
;

Function is currently defined inline.

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float getInterfaceRMSD2(const RigidTrans3& rt) const;

    float getInterfaceRMSD2(const RigidTrans3& rt) const;

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float getInterfaceRMSD2(const RigidTrans3& rt1,const RigidTrans3& rt2 ) const;

    float getInterfaceRMSD2(const RigidTrans3& rt1,const RigidTrans3& rt2 ) const;

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float getInterfaceRMSD2_10(const RigidTrans3& rt3 ) const;

    float getInterfaceRMSD2_10(const RigidTrans3& rt3 ) const;

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float getReceptorInterfaceRMSD2(const RigidTrans3& rt1,const RigidTrans3& rt2 ) const;

    float getReceptorInterfaceRMSD2(const RigidTrans3& rt1,const RigidTrans3& rt2 ) const;

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float getLigandRMSD2(const RigidTrans3& rt1,const RigidTrans3& rt2 ) const;

    float getLigandRMSD2(const RigidTrans3& rt1,const RigidTrans3& rt2 ) const;

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