RotamerAtom

for different atom's positions in residues' conformers' copiesKEYWORD

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AUTHORS

CHANGES LOG

GOALS

USAGE

Class Summary

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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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RotamerAtom();

  RotamerAtom();

Function is currently defined inline.

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RotamerAtom(const ChemAtom& atom, ResiduesBuildingInfo::ATOM_INFO atomInform);

creates an atom in native conformation

  RotamerAtom(const ChemAtom& atom, ResiduesBuildingInfo::ATOM_INFO atomInform);

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RotamerAtom(const RotamerAtom * nativeRotamerAtom, unsigned int atomGlobSeq);

creates an atom in another conformers

  RotamerAtom(const RotamerAtom * nativeRotamerAtom, unsigned int atomGlobSeq);

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~RotamerAtom();

  virtual ~RotamerAtom();

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const ChemAtom& getOriginalAtom() const ;

  const ChemAtom& getOriginalAtom() const                          
;

Function is currently defined inline.

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const ResidueConformer& getConformer() const ;

  const ResidueConformer& getConformer() const                                                               
;

Function is currently defined inline.

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const RotamerResidue& getResidue() const ;

  const RotamerResidue& getResidue() const                                                                                                                      
;

Function is currently defined inline.

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const Vector3& getHBDirection() const ;

  const Vector3& getHBDirection() 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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unsigned short getResidueSequence() const ;

  unsigned short getResidueSequence() const                                           
;

Function is currently defined inline.

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vector< const ResidueConformer *> getConformers() const ;

  vector< const ResidueConformer *> getConformers() const                                                                                                                                                                               
;

Function is currently defined inline.

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vector< unsigned short> getConformersSeqs() const ;

  vector< unsigned short> getConformersSeqs() const                                                                                                                                                                    
;

Function is currently defined inline.

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unsigned short origAtomIndex() const ;

infor from orig atom

  unsigned short origAtomIndex() const                                  
;

Function is currently defined inline.

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float getCharge() const ;

  float getCharge() const                                 
;

Function is currently defined inline.

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bool isDonor() const ;

  bool isDonor() const                                
;

Function is currently defined inline.

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bool isAcceptor() const ;

  bool isAcceptor() const                                  
;

Function is currently defined inline.

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float getEpsilon() const ;

  float getEpsilon() const                                   
;

Function is currently defined inline.

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float getRadius() const ;

  float getRadius() const                                   
;

Function is currently defined inline.

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int getChemType() const ;

  int getChemType() const                                    
;

Function is currently defined inline.

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bool isHydrogen() const ;

  bool isHydrogen() const                                  
;

Function is currently defined inline.

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unsigned int atomNativeSequence() const ;

to remove with atomInfo_ //

  unsigned int atomNativeSequence() const                                    
;

Function is currently defined inline.

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unsigned int atomGlobalSequence() const ;

  unsigned int atomGlobalSequence() const                                    
;

Function is currently defined inline.

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bool isBonded(const RotamerAtom& toAtom) const ;

  bool isBonded(const RotamerAtom& toAtom) const                                   ;

Function is currently defined inline.

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bool isBackbone() const ;

  bool isBackbone() const                                                          
;

Function is currently defined inline.

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bool isMovable() const ;

  bool isMovable() const                                        ;

Function is currently defined inline.

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Vector3 position() const ;

  Vector3 position() const                          
;

Function is currently defined inline.

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Atom buildAtom() const;

  Atom buildAtom() const;

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Atom buildConformerAtom() const;

  Atom buildConformerAtom() const;

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void setResidueConformer(const ResidueConformer* resConformer) ;

  void setResidueConformer(const ResidueConformer* resConformer)                                      
;

Function is currently defined inline.

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void setRotamerResidue(const RotamerResidue* residue) ;

  void setRotamerResidue(const RotamerResidue* residue)                               
;

Function is currently defined inline.

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friend Vector3& operator*=(RotamerAtom& v, const RigidTrans3& rt) ;

  friend Vector3& operator*=(RotamerAtom& v, const RigidTrans3& rt)                                                                                            ;

Function is currently defined inline.

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friend ostream& operator<<(ostream& s, const RotamerAtom& a);

  friend ostream& operator<<(ostream& s, const RotamerAtom& a);

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void printConformers(ostream& s, unsigned short conformerIndex);

  void printConformers(ostream& s, unsigned short conformerIndex);

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void printBonds(ostream& s, const vector< const RotamerAtom *> &atoms, bool isMultiConformers );

  static void printBonds(ostream& s, const vector< const RotamerAtom *> &atoms, bool isMultiConformers = false);

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All Members

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Ancestors

• EnergyAtom
• Vector3

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Descendants

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