ChemSurface

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Class Summary

class ChemSurface
: public FMolecule < ChemSurfacePoint>
{
public:
void markSurfaceAtoms(vector< bool>& surfaceAtoms) const;
void computeResidueTypes(const ChemMolecule& mol);
void computeAtomChemTypes(const ChemMolecule& mol);
void computeHotSpotArea(const ChemMolecule& mol, FilterType filter);
void computeArea();
void recomputeBounds();
void clearInterface();
float getHotSpotRatio() const ;
float getArea() const ;
bool isSameType(const int id1, const int id2, NodeType nType);
bool isSameType(const int id1, const int id2, int chemType);
protected:
}; // ChemSurface

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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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void markSurfaceAtoms(vector< bool>& surfaceAtoms) const;

  void markSurfaceAtoms(vector< bool>& surfaceAtoms) const;

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void computeResidueTypes(const ChemMolecule& mol);

  void computeResidueTypes(const ChemMolecule& mol);

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void computeAtomChemTypes(const ChemMolecule& mol);

  void computeAtomChemTypes(const ChemMolecule& mol);

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

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

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void computeArea();

  void computeArea();

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void recomputeBounds();

  void recomputeBounds();

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void clearInterface();

  void clearInterface();

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float getHotSpotRatio() const ;

  float getHotSpotRatio() 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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bool isSameType(const int id1, const int id2, NodeType nType);

  bool isSameType(const int id1, const int id2, NodeType nType);

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bool isSameType(const int id1, const int id2, int chemType);

  bool isSameType(const int id1, const int id2, int chemType);

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All Members

public:
void markSurfaceAtoms(vector< bool>& surfaceAtoms) const;
void computeResidueTypes(const ChemMolecule& mol);
void computeAtomChemTypes(const ChemMolecule& mol);
void computeHotSpotArea(const ChemMolecule& mol, FilterType filter);
void computeArea();
void recomputeBounds();
void clearInterface();
float getHotSpotRatio() const ;
float getArea() const ;
bool isSameType(const int id1, const int id2, NodeType nType);
bool isSameType(const int id1, const int id2, int chemType);
protected:

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Ancestors

Inheritance chain for ChemSurface:

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Descendants

Class is not inherited by any others.

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