Patch

[ DockingLib | Source | Keywords | Summary | Ancestors | All Members | Descendants ]

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USAGE

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Patch(NodeType nType);

  Patch(NodeType nType);

Function is currently defined inline.

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const vector< ChemSurfacePoint*>& getPatchPoints() const ;

  const vector< ChemSurfacePoint*>& getPatchPoints() const                                                                                         
;

Function is currently defined inline.

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NodeType getPatchType() const ;

  NodeType getPatchType() const                       
;

Function is currently defined inline.

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float getArea() const ;

  float getArea() const                  
;

Function is currently defined inline.

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float getAverageVF() const ;

  float getAverageVF() const                       
;

Function is currently defined inline.

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float getHotSpotArea() const ;

  float getHotSpotArea() const                         
;

Function is currently defined inline.

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float getInterfaceRatio() const ;

  float getInterfaceRatio() const                            
;

Function is currently defined inline.

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bool isActiveSitePatch() const ;

  bool isActiveSitePatch() const                        
;

Function is currently defined inline.

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void setPatchType(const NodeType type) ;

  void setPatchType(const NodeType type)                     
;

Function is currently defined inline.

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float computeProp() const;

  float computeProp() const;

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void setSelected() ;

  void setSelected()                    
;

Function is currently defined inline.

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void unsetSelected() ;

  void unsetSelected()                     
;

Function is currently defined inline.

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bool isSelected() const ;

  bool isSelected() const                      
;

Function is currently defined inline.

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void computeArea();

  void computeArea();

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void computeHotSpotArea(const ChemMolecule& mol, FilterType filter);

  void computeHotSpotArea(const ChemMolecule& mol, FilterType filter);

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void computeAverageVF();

  void computeAverageVF();

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void computeAverageNormal();

  void computeAverageNormal();

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void computePropensities(const ChemMolecule& mol, FilterType filter);

  void computePropensities(const ChemMolecule& mol, FilterType filter);

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void computeActiveSite();

  void computeActiveSite();

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void computeInterfaceRatio();

  void computeInterfaceRatio();

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void printPatchProperties(ostream& out, const ChemMolecule& mol) const;

  void printPatchProperties(ostream& out, const ChemMolecule& mol) const;

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void output2PDB(const char* type, ofstream& outputFile, bool interface ) const;

  void output2PDB(const char* type, ofstream& outputFile, bool interface=false) const;

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void prune(float thr);

  void prune(float thr);

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void getNodes(vector< bool>& nodes) const;

  void getNodes(vector< bool>& nodes) const;

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friend ostream& operator<<(ostream& s, const Patch& patch);

  friend ostream& operator<<(ostream& s, const Patch& patch);

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struct less_patch ;

  struct less_patch {
    bool operator()(const Patch* p1, const Patch* p2) { return p1->getAverageVF() > p2->getAverageVF(); }
  };

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typedef set< const Patch*, less_patch> NeighborPatches;

  typedef set< const Patch*, less_patch> NeighborPatches;

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const vector< const Patch*>& getNeighborPatches() const ;

  const vector< const Patch*>& getNeighborPatches() const                            
;

Function is currently defined inline.

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void addNeighborPatch(const Patch* patch) ;

  void addNeighborPatch(const Patch* patch)                                    
;

Function is currently defined inline.

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void prepareNeighbours(bool filter );

  void prepareNeighbours(bool filter=false);

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All Members

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Ancestors

• vector

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Descendants

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