BindingEnergyScoring

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Class Summary

class BindingEnergyScoring
{
public:
struct EnergyInfo
static void printHeader(ostream& s) ;
friend ostream& operator<<(ostream& s, const EnergyInfo& e)
Energy energy;
BindingEnergyScoring(const Molecule< Atom>& receptorHydrogenMolecule, const Molecule< Atom>& ligandHydrogenMolecule, ifstream& params);
~BindingEnergyScoring() ;
float calculateEnergy(const RigidTrans3& trans);
EnergyInfo getEnergy(const RigidTrans3& trans);
protected:
}; // BindingEnergyScoring

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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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struct EnergyInfo

  struct EnergyInfo {
    EnergyInfo(){}

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void printHeader(ostream& s) ;

    static void printHeader(ostream& s) ;

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friend ostream& operator<<(ostream& s, const EnergyInfo& e)

write to stream 

    friend ostream& operator<<(ostream& s, const EnergyInfo& e)

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Energy energy;

    Energy energy;

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BindingEnergyScoring(const Molecule< Atom>& receptorHydrogenMolecule, const Molecule< Atom>& ligandHydrogenMolecule, ifstream& params);

  BindingEnergyScoring(const Molecule< Atom>& receptorHydrogenMolecule, const Molecule< Atom>& ligandHydrogenMolecule, ifstream& params);

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~BindingEnergyScoring() ;

  ~BindingEnergyScoring()                                                                                                    
;

Function is currently defined inline.


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float calculateEnergy(const RigidTrans3& trans);

  float calculateEnergy(const RigidTrans3& trans);

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EnergyInfo getEnergy(const RigidTrans3& trans);

  EnergyInfo getEnergy(const RigidTrans3& trans);

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All Members

public:
struct EnergyInfo
static void printHeader(ostream& s) ;
friend ostream& operator<<(ostream& s, const EnergyInfo& e)
Energy energy;
float calculateEnergy(const RigidTrans3& trans);
EnergyInfo getEnergy(const RigidTrans3& trans);
protected:

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Ancestors

Class does not inherit from any other class.

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Descendants

Class is not inherited by any others.

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Generated from source by the Cocoon utilities on Mon Dec 21 12:00:23 2009 .

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