FeaturedRigidGroup

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Class Summary

class FeaturedRigidGroup
: public RigidGroup
{
public:
FeaturedRigidGroup(FeaturedMolecule* mol, unsigned int groupId);
void addFeature(Feature* feature) ;
const vector< Feature*>& getFeatures() const ;
unsigned int getNumOfFeatures() const ;
void dumpFeatures(ostream& output) const ;
void outputFeaturesMol2File(const RigidTrans3& trans, ostream& output) const;
void outputFeaturesMol2File(const RigidTrans3& trans, ostream& output, int bitSet) const;
protected:
vector< Feature*> features_;
vector< bool> transformedFeatures_;
bool isTransformedFeaturesUpdated_;
}; // FeaturedRigidGroup

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KEYWORD

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AUTHORS

Dina, Oranit, Yuval

Copyright: SAMBA group, Tel-Aviv Univ. Israel, 2003.

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CHANGES LOG

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GOALS

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USAGE

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FeaturedRigidGroup(FeaturedMolecule* mol, unsigned int groupId);

  FeaturedRigidGroup(FeaturedMolecule* mol, unsigned int groupId);

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void addFeature(Feature* feature) ;

  void addFeature(Feature* feature)                                         
;

Function is currently defined inline.


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const vector< Feature*>& getFeatures() const ;

  const vector< Feature*>& getFeatures() const                      
;

Function is currently defined inline.


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unsigned int getNumOfFeatures() const ;

  unsigned int getNumOfFeatures() const                             
;

Function is currently defined inline.


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void dumpFeatures(ostream& output) const ;

  void dumpFeatures(ostream& output) const                                                                                                                                 
;

Function is currently defined inline.


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void outputFeaturesMol2File(const RigidTrans3& trans, ostream& output) const;

  void outputFeaturesMol2File(const RigidTrans3& trans, ostream& output) const;

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void outputFeaturesMol2File(const RigidTrans3& trans, ostream& output, int bitSet) const;

  void outputFeaturesMol2File(const RigidTrans3& trans, ostream& output, int bitSet) const;

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vector< Feature*> features_;

  vector< Feature*> features_;

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vector< bool> transformedFeatures_;

  vector< bool> transformedFeatures_;

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bool isTransformedFeaturesUpdated_;

  bool isTransformedFeaturesUpdated_;

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All Members

public:
// Inspectors
const vector< unsigned int>& getAtoms() const ;
const vector< Vector3> getCoordinates() const;
const vector< unsigned int>& getDummyPoints() const ;
void getCriticalPoints(vector< Vector3>& criticalPoints) const;
const vector< RotatableBond>& getRotatableBonds() const ;
const RotatableBond& getRotatableBond(unsigned int rbondID) const;
unsigned int getID() const ;
unsigned int numberOfHeavyAtoms() const ;
bool isAtomInRigidGroup(unsigned int atomIndex) const;
// Modifiers
void addAtom(unsigned int atom) ;
void addHydrogen(unsigned int atom) ;
void addDummyPoint(unsigned int dummyPoint) ;
void addAtoms(const vector< unsigned int>& newAtoms) ;
void addRotatableBond(RotatableBond& rbond);
void rigidTrans(const RigidTrans3& trans, Molecule< Mol2Atom>& mol) const;
friend ostream& operator<<(ostream& s, const RigidGroup& group);
void addFeature(Feature* feature) ;
const vector< Feature*>& getFeatures() const ;
unsigned int getNumOfFeatures() const ;
void dumpFeatures(ostream& output) const ;
void outputFeaturesMol2File(const RigidTrans3& trans, ostream& output) const;
void outputFeaturesMol2File(const RigidTrans3& trans, ostream& output, int bitSet) const;
protected:
LigandMolecule* molecule;
vector< unsigned int> atoms;
vector< unsigned int> hydrogens_;
vector< unsigned int> dummyPoints_;
vector< RotatableBond> rotatableBonds_;
unsigned int id;
vector< bool> transformedAtoms_;
bool isTransformedAtomsUpdated_;
vector< Feature*> features_;
vector< bool> transformedFeatures_;
bool isTransformedFeaturesUpdated_;

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Ancestors

Inheritance chain for FeaturedRigidGroup:

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Descendants

Class is not inherited by any others.

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