RotamerEnergyPreprocessor

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Class Summary

class RotamerEnergyPreprocessor
{
public:
RotamerEnergyPreprocessor(const RotamerMolecule& mol);
~RotamerEnergyPreprocessor() ;
void copmutePairwiseEnergies(bool isMultiCopy );
const GeomHash< Vector3, int>& getGeomHash() const ;
const RotamerMolecule& getMolecule() const ;
const REAL& getEnergy(unsigned int conformerGlobSeq1, unsigned int conformerGlobSeq2) const ;
void print2AMPL(string AMPLFileName, unsigned short numOfSolutions ) const ;
void print2AMPL(ostream& s, ostream *slog,unsigned short numOfSolutions) const ;
protected:
}; // RotamerEnergyPreprocessor

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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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RotamerEnergyPreprocessor(const RotamerMolecule& mol);

    RotamerEnergyPreprocessor(const RotamerMolecule& mol);

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~RotamerEnergyPreprocessor() ;

    virtual ~RotamerEnergyPreprocessor()        ;

Function is currently defined inline.


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void copmutePairwiseEnergies(bool isMultiCopy );

    void  copmutePairwiseEnergies(bool isMultiCopy = true);

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const GeomHash< Vector3, int>& getGeomHash() const ;

    const GeomHash< Vector3, int>& getGeomHash() const                              ;

Function is currently defined inline.


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const RotamerMolecule& getMolecule() const ;

    const RotamerMolecule& getMolecule() const                                 ;

Function is currently defined inline.


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const REAL& getEnergy(unsigned int conformerGlobSeq1, unsigned int conformerGlobSeq2) const ;

    const REAL& getEnergy(unsigned int conformerGlobSeq1, unsigned int conformerGlobSeq2) const                                                                                        
;

Function is currently defined inline.


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void print2AMPL(string AMPLFileName, unsigned short numOfSolutions ) const ;

    void  print2AMPL(string AMPLFileName,  unsigned short numOfSolutions=0) const ;

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void print2AMPL(ostream& s, ostream *slog,unsigned short numOfSolutions) const ;

    void  print2AMPL(ostream& s,  ostream *slog,unsigned short numOfSolutions) const ;

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All Members

public:
void copmutePairwiseEnergies(bool isMultiCopy );
const GeomHash< Vector3, int>& getGeomHash() const ;
const RotamerMolecule& getMolecule() const ;
const REAL& getEnergy(unsigned int conformerGlobSeq1, unsigned int conformerGlobSeq2) const ;
void print2AMPL(string AMPLFileName, unsigned short numOfSolutions ) const ;
void print2AMPL(ostream& s, ostream *slog,unsigned short numOfSolutions) const ;
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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