EnergyCalculator

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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 EnergyCalculatorType ;

    enum EnergyCalculatorType
    {
        INTRA_PREPROCESS = 0, INTER_PREPROCESS, BINDING
    };

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void init(EnergyCalculatorType type)

    static void init(EnergyCalculatorType type)   

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int computeEnergy(const ResidueConformer& conformer, Energy& energy) ;

    static int computeEnergy(const ResidueConformer& conformer, Energy& energy)  ;

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void computeEnergy(const ResidueConformer& conformer1,const ResidueConformer& conformer2, const RigidTrans3& rt3, Energy& e) ;

    static void computeEnergy(const ResidueConformer& conformer1,const ResidueConformer& conformer2, const RigidTrans3& rt3, Energy& e)  ;    

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int computeEnergy(const RotamerAtom& atom1, const RotamerAtom& atom2, REAL dist2, Energy& energy, RigidTrans3 rt1, RigidTrans3 rt2, bool full) ;

    static int computeEnergy(const RotamerAtom& atom1, const RotamerAtom& atom2, REAL dist2, Energy& energy, RigidTrans3 rt1, RigidTrans3 rt2, bool full) ;

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REAL compute_VdWForceValue(const EnergyAtom& atom1,const EnergyAtom& atom2, REAL dist2);

    static REAL compute_VdWForceValue(const EnergyAtom& atom1,const EnergyAtom& atom2, REAL dist2);

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REAL computeElecForceValue(const RotamerAtom& atom1, const RotamerAtom& atom2, REAL dist2) ;

    static REAL computeElecForceValue(const RotamerAtom& atom1, const RotamerAtom& atom2, REAL dist2) ;

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REAL computeACE(const RotamerAtom& atom1, const RotamerAtom& atom2, REAL dist2) ;

  static REAL computeACE(const RotamerAtom& atom1, const RotamerAtom& atom2, REAL dist2) ;

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REAL compute_linearRepVdW(const EnergyAtom& atom1,const EnergyAtom& atom2, REAL dist2, bool is14, REAL sigmaFactor ) ;

    static REAL compute_linearRepVdW(const EnergyAtom& atom1,const EnergyAtom& atom2, REAL dist2, bool is14, REAL sigmaFactor = 0.6) ;

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REAL computeElectrostatics(const EnergyAtom& atom1, const EnergyAtom& atom2, REAL dist2) ;

assumes not excluded

    static REAL computeElectrostatics(const EnergyAtom& atom1, const EnergyAtom& atom2, REAL dist2)                                                                              ;

Function is currently defined inline.

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