HB

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Class Summary

class HB : public Feature
{
public:
// Constructors
HB(const unsigned int id, const Mol2Atom& atom, FEATURE_TYPE type, const Vector3& direction) ;
static bool isHB(const Feature* feature) ;
bool canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const;
const Vector3& getDirection() const ;
void getAtoms(vector< const Mol2Atom*>& atoms) const ;
bool operator==(const Feature& otherFeature) const;
// Output
void dump(ostream& output) const ;
void outputMol2(ostream& output) const ;
void outputMol2(const RigidTrans3& transformation, ostream& output) const ;
friend ostream& operator<<(ostream& s, const HB& hb) ;
// Destructors
~HB();
static float HB_SCORE_;
static float HB_DIRECTION_THR_;
protected:
float getScoreVirtual(const Feature* otherFeature) const;
void outputMol2(ostream& output, const Vector3& center) const;
}; // HB

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KEYWORD

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AUTHORS

Oranit Dror (mailto: oranit@post.tau.ac.il)

Copyright: SAMBA group, Tel-Aviv Univ. Israel, 2004.

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CHANGES LOG

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GOALS

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USAGE

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HB(const unsigned int id, const Mol2Atom& atom, FEATURE_TYPE type, const Vector3& direction) ;

  HB(const unsigned int id, const Mol2Atom& atom, FEATURE_TYPE type, const Vector3& direction) ;

Function is currently defined inline.


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bool isHB(const Feature* feature) ;

  static bool isHB(const Feature* feature)                                                                                            
;

Function is currently defined inline.


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bool canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const;

as usual canBeMatched + directions test 

  bool canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const;

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const Vector3& getDirection() const ;

  const Vector3& getDirection() const                       
;

Function is currently defined inline.


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void getAtoms(vector< const Mol2Atom*>& atoms) const ;

  void getAtoms(vector< const Mol2Atom*>& atoms) const                              
;

Function is currently defined inline.


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bool operator==(const Feature& otherFeature) const;

Return true if the the given feature is a HB and the centers and hydrogen-bond types of the two HBs are the same 

  bool operator==(const Feature& otherFeature) const;

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void dump(ostream& output) const ;

  void dump(ostream& output) const                                                                      ;

Function is currently defined inline.


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void outputMol2(ostream& output) const ;

  void outputMol2(ostream& output) const                                     
;

Function is currently defined inline.


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void outputMol2(const RigidTrans3& transformation, ostream& output) const ;

output transformed feature center 

  void outputMol2(const RigidTrans3& transformation, ostream& output) const                                                          
;

Function is currently defined inline.


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friend ostream& operator<<(ostream& s, const HB& hb) ;

  friend ostream& operator<<(ostream& s, const HB& hb)                                                                         ;

Function is currently defined inline.


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~HB();

  ~HB();

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float getScoreVirtual(const Feature* otherFeature) const;

Return the score for matching the two features. 

  float getScoreVirtual(const Feature* otherFeature) const;

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void outputMol2(ostream& output, const Vector3& center) const;

  void outputMol2(ostream& output, const Vector3& center) const;

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float HB_SCORE_;

  static float HB_SCORE_;

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float HB_DIRECTION_THR_;

  static float HB_DIRECTION_THR_;

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All Members

public:
// Inspectors
FEATURE_TYPE featureType() const ;
char* getFeatureTypeString() const ;
unsigned int getID() const ;
unsigned int getRigidGroupID() const ;
const vector< unsigned int>& getAllRigidGroups() const ;
const Vector3& getCenter() const ;
float getScore(const Feature* otherFeature) const ;
bool isValid() ;
float weight() const ;
void getAtoms(vector< const Mol2Atom*>& atoms) const; // pure virtual
float getRadiusForCenterFit() const ;
float getRadiusForCenterFit(const Feature* otherFeature) const ;
bool canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const; // pure virtual
bool operator==(const Feature& otherFeature) const; // pure virtual
// Setters
void setCenter(const Vector3& center) ;
void addRigidGroup(unsigned int groupID) ;
void setValidity(bool valid) ;
void setWeight(float w) ;
void setRadiusForCenterFit(float r) ;
// Misc.
void resetValidityAndWeight() ;
// Output
void dump(ostream& output) const; // pure virtual
void outputMol2(ostream& output) const; // pure virtual
void outputMol2(const RigidTrans3& transformation, ostream& output) const; // pure virtual
friend ostream& operator<<(ostream& s, const Feature& feature) ;
// Constructors
static bool isHB(const Feature* feature) ;
const Vector3& getDirection() const ;
void getAtoms(vector< const Mol2Atom*>& atoms) const ;
// Output
void dump(ostream& output) const ;
void outputMol2(ostream& output) const ;
void outputMol2(const RigidTrans3& transformation, ostream& output) const ;
friend ostream& operator<<(ostream& s, const HB& hb) ;
// Destructors
static float HB_SCORE_;
static float HB_DIRECTION_THR_;
protected:
float getScoreVirtual(const Feature* otherFeature) const; // pure virtual
unsigned int id;
vector< unsigned int> rigidGroups;
Vector3 center_;
bool isValidFeature_;
FEATURE_TYPE type_;
float weight_;
float radiusForCenterFit_;
void outputMol2(ostream& output, const Vector3& center) const;

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Ancestors

Inheritance chain for HB:

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Descendants

Class is not inherited by any others.

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