ACEScorePerResidue

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KEYWORD
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Class Summary

class ACEScorePerResidue
{
public:
ACEScorePerResidue(const ChemMolecule& receptor_mol, const ChemMolecule& ligand_mol);
void addContributionFraction(int typeEntry1, int typeEntry2, float fraction);
void reset() ;
float getFractionOfReceptorRes(int receptorResEntry) const ;
float getFractionOfReceptorRes(vector< int>& vec) const ;
float getFractionOfReceptorResOfIterest() const ;
float getFractionOfLigandRes(int ligandResEntry) const ;
float getFractionOfLigandRes(vector< int>& vec) const ;
float getFractionOfLigandResOfIterest() const ;
float normalScoreReceptor(float score) const ;
float normalScoreLigand(float score) const ;
float getNormalizedReceptorRes(int receptorResEntry) const ;
float getNormalizedLigandRes(int ligandResEntry) const ;
friend ostream& operator<<(ostream& s, const ACEScorePerResidue& score);
void getReceptorInetrfaceResEntries(vector< unsigned int>& vec) const;
void getLigandInetrfaceResEntries(vector< unsigned int> vec) const;
void colorRecMolecule(ChemMolecule& mol);
void colorLigMolecule(ChemMolecule& mol);
protected:
}; // ACEScorePerResidue

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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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ACEScorePerResidue(const ChemMolecule& receptor_mol, const ChemMolecule& ligand_mol);

  ACEScorePerResidue(const ChemMolecule& receptor_mol, const ChemMolecule& ligand_mol);

Function is currently defined inline.


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void addContributionFraction(int typeEntry1, int typeEntry2, float fraction);

  void addContributionFraction(int typeEntry1, int typeEntry2, float fraction);

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void reset() ;

  void reset()                                                        
;

Function is currently defined inline.


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float getFractionOfReceptorRes(int receptorResEntry) const ;

  float getFractionOfReceptorRes(int receptorResEntry)  const                                                                                                                                                         
;

Function is currently defined inline.


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float getFractionOfReceptorRes(vector< int>& vec) const ;

  float getFractionOfReceptorRes(vector< int>& vec) const ;

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float getFractionOfReceptorResOfIterest() const ;

  float getFractionOfReceptorResOfIterest()  const                                                                   
;

Function is currently defined inline.


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float getFractionOfLigandRes(int ligandResEntry) const ;

  float getFractionOfLigandRes(int ligandResEntry)  const                                                                                                                                               
;

Function is currently defined inline.


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float getFractionOfLigandRes(vector< int>& vec) const ;

  float getFractionOfLigandRes(vector< int>& vec)  const ;

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float getFractionOfLigandResOfIterest() const ;

  float getFractionOfLigandResOfIterest()  const                                                               
;

Function is currently defined inline.


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float normalScoreReceptor(float score) const ;

  float normalScoreReceptor(float score) const                                                                                                                 
;

Function is currently defined inline.


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float normalScoreLigand(float score) const ;

  float normalScoreLigand(float score) const                                                                                                                 
;

Function is currently defined inline.


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float getNormalizedReceptorRes(int receptorResEntry) const ;

  float getNormalizedReceptorRes(int receptorResEntry)  const                                                                                  
;

Function is currently defined inline.


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float getNormalizedLigandRes(int ligandResEntry) const ;

  float getNormalizedLigandRes(int ligandResEntry)  const                                                                            
;

Function is currently defined inline.


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friend ostream& operator<<(ostream& s, const ACEScorePerResidue& score);

  friend ostream& operator<<(ostream& s, const ACEScorePerResidue& score);

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void getReceptorInetrfaceResEntries(vector< unsigned int>& vec) const;

  void getReceptorInetrfaceResEntries(vector< unsigned int>& vec) const;

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void getLigandInetrfaceResEntries(vector< unsigned int> vec) const;

  void getLigandInetrfaceResEntries(vector< unsigned int> vec) const;

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void colorRecMolecule(ChemMolecule& mol);

  void colorRecMolecule(ChemMolecule& mol);

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void colorLigMolecule(ChemMolecule& mol);

  void colorLigMolecule(ChemMolecule& mol);

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All Members

public:
void addContributionFraction(int typeEntry1, int typeEntry2, float fraction);
void reset() ;
float getFractionOfReceptorRes(int receptorResEntry) const ;
float getFractionOfReceptorRes(vector< int>& vec) const ;
float getFractionOfReceptorResOfIterest() const ;
float getFractionOfLigandRes(int ligandResEntry) const ;
float getFractionOfLigandRes(vector< int>& vec) const ;
float getFractionOfLigandResOfIterest() const ;
float normalScoreReceptor(float score) const ;
float normalScoreLigand(float score) const ;
float getNormalizedReceptorRes(int receptorResEntry) const ;
float getNormalizedLigandRes(int ligandResEntry) const ;
friend ostream& operator<<(ostream& s, const ACEScorePerResidue& score);
void getReceptorInetrfaceResEntries(vector< unsigned int>& vec) const;
void getLigandInetrfaceResEntries(vector< unsigned int> vec) const;
void colorRecMolecule(ChemMolecule& mol);
void colorLigMolecule(ChemMolecule& mol);
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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