PatchDockSurface

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Class Summary

class PatchDockSurface
: public DockSurface
{
public:
PatchDockSurface(const ChemMolecule& molecule, const Surface& msSurface);
void buildSurface(const SurfaceParams& surfaceParams, bool ligand);
void printPatches(ostream& fout);
void selectPatches(const SegmentationParams& segmentationParams, bool ligand);
const SurfacePatches& getPatches(int i) const ;
Net& getNet() ;
protected:
}; // PatchDockSurface

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KEYWORD

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

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

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void buildSurface(const SurfaceParams& surfaceParams, bool ligand);

  void buildSurface(const SurfaceParams& surfaceParams, bool ligand);

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void printPatches(ostream& fout);

  void printPatches(ostream& fout);

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void selectPatches(const SegmentationParams& segmentationParams, bool ligand);

  void selectPatches(const SegmentationParams& segmentationParams, bool ligand);

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const SurfacePatches& getPatches(int i) const ;

  const SurfacePatches& getPatches(int i) const                               
;

Function is currently defined inline.


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Net& getNet() ;

  Net& getNet()                  
;

Function is currently defined inline.


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All Members

public:
struct GridParams ;
void buildSurface(const GridParams& gridParams, bool ligand, float pruneThr );
void markBindingSite(unsigned int siteNumber );
void markBlockingSite(unsigned int siteNumber );
void clearBindingSite();
void clearBlockingSite();
ResidueGrid* getMoleculeGrid() ;
const Surface& getMsSurface() const ;
const ChemSurface& getSurface() const ;
const ChemMolecule& getMolecule() const ;
float getMinRadius() const ;
const SiteSurface& getBindingSiteMsSurface() const ;
const SiteSurface& getBlockingSiteMsSurface() const ;
const SiteSurface& getBindingSiteChemSurface() const ;
const SiteSurface& getBlockingSiteChemSurface() const ;
bool isBindingSiteMarked() const ;
bool isBlockingSiteMarked() const ;
void buildSurface(const SurfaceParams& surfaceParams, bool ligand);
void printPatches(ostream& fout);
void selectPatches(const SegmentationParams& segmentationParams, bool ligand);
const SurfacePatches& getPatches(int i) const ;
Net& getNet() ;
protected:
const ChemMolecule& molecule_;
const Surface& msSurface_;
ChemSurface surface_;
ResidueGrid* grid_;
Residue2surface residue2MsSurface_, residue2ChemSurface_;
SiteSurface bindingSiteMsSurface_, blockingSiteMsSurface_, bindingSiteChemSurface_, blockingSiteChemSurface_;
bool isBindingSiteMarked_, isBlockingSiteMarked_;
float minRadius_;

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Ancestors

Inheritance chain for PatchDockSurface:

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Descendants

Class is not inherited by any others.

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