ResidueConformer

represents residue conformer copy with chi angles and its RotamerAtoms (do not includes fixed residue backbone atoms and CB)KEYWORD

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Class Summary

class ResidueConformer
{

public:
	ResidueConformer(const RotamerResidue rotamerResidue, vector< float> chis, vector< RotamerAtom > conformerAtoms, unsigned short conformerGlobSeq, const Vector3& aromaticCenter);
	~ResidueConformer();

	// ACCESSORS
vector< const RotamerAtom *>	getAllAtoms() const;
float	calculateRMSD(ResidueConformer *conformerForMatch);
bool	isMovable() const ;
unsigned short	conformerGlobalSequence() const ;
const RotamerResidue&	getRotamerResidue() const ;
float	getProbability() const ;
const RotamerAtom&	operator[](unsigned short conformerAtomIndex) const ;
unsigned int	size() const ;
const vector< float>&	getChiAngles() const ;
bool	isAromatic() const ;
const Vector3&	getAromaticCenter() const ;
float	getRelativeProbability() const ;
void	setRotamerResidue(const RotamerResidue* rotamerResidue) ;
void	setProbability(float prob) ;
void	setAromaticCenter(const Vector3& center) ;
void	printDihedralAngles(ostream& s);
void	printConformers(ostream& s) const;
friend ostream&	operator<<(ostream& s, const ResidueConformer& r);
protected:

}; // ResidueConformer

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AUTHORS

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CHANGES LOG

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GOALS

represents residue conformer copy with chi angles and its RotamerAtoms (do not includes fixed residue backbone atoms and CB)

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USAGE

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ResidueConformer(const RotamerResidue rotamerResidue, vector< float> chis, vector< RotamerAtom > conformerAtoms, unsigned short conformerGlobSeq, const Vector3& aromaticCenter);

CONSTRUCTOR

  ResidueConformer(const RotamerResidue *rotamerResidue, vector< float> chis, 
		   vector< RotamerAtom *> conformerAtoms, unsigned short conformerGlobSeq, const Vector3& aromaticCenter);

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~ResidueConformer();

  virtual ~ResidueConformer();

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vector< const RotamerAtom *> getAllAtoms() const;

  vector< const RotamerAtom *> getAllAtoms() const;

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float calculateRMSD(ResidueConformer *conformerForMatch);

  float calculateRMSD(ResidueConformer *conformerForMatch);

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bool isMovable() const ;

  bool isMovable() const                                                    
;

Function is currently defined inline.

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unsigned short conformerGlobalSequence() const ;

  unsigned short conformerGlobalSequence() const                                
;

Function is currently defined inline.

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const RotamerResidue& getRotamerResidue() const ;

 const RotamerResidue& getRotamerResidue() const                             
;

Function is currently defined inline.

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float getProbability() const ;

  float getProbability() const                         
;

Function is currently defined inline.

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const RotamerAtom& operator[](unsigned short conformerAtomIndex) const ;

 const RotamerAtom& operator[](unsigned short conformerAtomIndex) const                                        
;

Function is currently defined inline.

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unsigned int size() const ;

  inline unsigned int size() const                          
;

Function is currently defined inline.

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const vector< float>& getChiAngles() const ;

const vector< float>& getChiAngles() const                          
;

Function is currently defined inline.

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bool isAromatic() const ;

 bool isAromatic() const                                          
;

Function is currently defined inline.

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const Vector3& getAromaticCenter() const ;

  const Vector3& getAromaticCenter() const                            
;

Function is currently defined inline.

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float getRelativeProbability() const ;

  float getRelativeProbability() const                                                                                                                                               ;

Function is currently defined inline.

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void setRotamerResidue(const RotamerResidue* rotamerResidue) ;

  void setRotamerResidue(const RotamerResidue* rotamerResidue)                                      
;

Function is currently defined inline.

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void setProbability(float prob) ;

  void setProbability(float prob)                         
;

Function is currently defined inline.

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void setAromaticCenter(const Vector3& center) ;

  void setAromaticCenter(const Vector3& center)                              
;

Function is currently defined inline.

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void printDihedralAngles(ostream& s);

  void printDihedralAngles(ostream& s);

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void printConformers(ostream& s) const;

  void printConformers(ostream& s) const;

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friend ostream& operator<<(ostream& s, const ResidueConformer& r);

  friend ostream& operator<<(ostream& s, const ResidueConformer& r);

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All Members

public:

	// ACCESSORS
vector< const RotamerAtom *>	getAllAtoms() const;
float	calculateRMSD(ResidueConformer *conformerForMatch);
bool	isMovable() const ;
unsigned short	conformerGlobalSequence() const ;
const RotamerResidue&	getRotamerResidue() const ;
float	getProbability() const ;
const RotamerAtom&	operator[](unsigned short conformerAtomIndex) const ;
unsigned int	size() const ;
const vector< float>&	getChiAngles() const ;
bool	isAromatic() const ;
const Vector3&	getAromaticCenter() const ;
float	getRelativeProbability() const ;
void	setRotamerResidue(const RotamerResidue* rotamerResidue) ;
void	setProbability(float prob) ;
void	setAromaticCenter(const Vector3& center) ;
void	printDihedralAngles(ostream& s);
void	printConformers(ostream& s) const;
friend ostream&	operator<<(ostream& s, const ResidueConformer& r);
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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