DockSurface

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KEYWORD

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struct GridParams ;

  struct GridParams {
    GridParams() : delta(0.5), maxDist(6.0), vfRadius(6.0){}
    bool add(const string str) {
      if(sscanf(str.c_str(), "%f %f %f", &delta, &maxDist, &vfRadius) != 3)
	return false;
      return true;
    }
////
    float delta;
////
    float maxDist;
////
    float vfRadius;
  };

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DockSurface(const ChemMolecule& molecule, const Surface& msSurface);

  DockSurface(const ChemMolecule& molecule, const Surface& msSurface);

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~DockSurface() ;

  ~DockSurface()                  
;

Function is currently defined inline.

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void buildSurface(const GridParams& gridParams, bool ligand, float pruneThr );

  void buildSurface(const GridParams& gridParams, bool ligand, float pruneThr=0.0);

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void markBindingSite(unsigned int siteNumber );

  void markBindingSite(unsigned int siteNumber = 0);

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void markBlockingSite(unsigned int siteNumber );

  void markBlockingSite(unsigned int siteNumber = 0);

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void clearBindingSite();

  void clearBindingSite();

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void clearBlockingSite();

  void clearBlockingSite();

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ResidueGrid* getMoleculeGrid() ;

  ResidueGrid* getMoleculeGrid()                  
;

Function is currently defined inline.

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const Surface& getMsSurface() const ;

  const Surface& getMsSurface() const                       
;

Function is currently defined inline.

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const ChemSurface& getSurface() const ;

  const ChemSurface& getSurface() const                     
;

Function is currently defined inline.

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const ChemMolecule& getMolecule() const ;

  const ChemMolecule& getMolecule() const                      
;

Function is currently defined inline.

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float getMinRadius() const ;

  float getMinRadius() const                       
;

Function is currently defined inline.

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const SiteSurface& getBindingSiteMsSurface() const ;

sites

  const SiteSurface& getBindingSiteMsSurface() const                                  
;

Function is currently defined inline.

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const SiteSurface& getBlockingSiteMsSurface() const ;

  const SiteSurface& getBlockingSiteMsSurface() const                                   
;

Function is currently defined inline.

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const SiteSurface& getBindingSiteChemSurface() const ;

  const SiteSurface& getBindingSiteChemSurface() const                                    
;

Function is currently defined inline.

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const SiteSurface& getBlockingSiteChemSurface() const ;

  const SiteSurface& getBlockingSiteChemSurface() const                                     
;

Function is currently defined inline.

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bool isBindingSiteMarked() const ;

  bool isBindingSiteMarked() const                                 
;

Function is currently defined inline.

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bool isBlockingSiteMarked() const ;

  bool isBlockingSiteMarked() const                                  
;

Function is currently defined inline.

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const ChemMolecule& molecule_;

  const ChemMolecule& molecule_;

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const Surface& msSurface_;

  const Surface& msSurface_;

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ChemSurface surface_;

  ChemSurface surface_;

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ResidueGrid* grid_;

  ResidueGrid* grid_;

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Residue2surface residue2MsSurface_, residue2ChemSurface_;

  Residue2surface residue2MsSurface_, residue2ChemSurface_;

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SiteSurface bindingSiteMsSurface_, blockingSiteMsSurface_, bindingSiteChemSurface_, blockingSiteChemSurface_;

  SiteSurface bindingSiteMsSurface_, blockingSiteMsSurface_, bindingSiteChemSurface_, blockingSiteChemSurface_;

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bool isBindingSiteMarked_, isBlockingSiteMarked_;

  bool isBindingSiteMarked_, isBlockingSiteMarked_;

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float minRadius_;

  float minRadius_;

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All Members

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Ancestors

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Descendants

• PatchDockSurface

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