GeomProfile

Structural profile.

[ Lib_General64 | Source | Keywords | Summary | Ancestors | All Members | Descendants ]

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KEYWORD
AUTHORS
CHANGES LOG
GOALS
USAGE

Class Summary

class GeomProfile
: public GeomHash< Vector3,ProfileElement>

{
public:
GeomProfile(const vector< TMolecule>& vMol);
// Profile query
float query(const TMolecule&)const;
float query(const Atom&)const;
float query(const Vector3&)const;
void insert(const TMolecule& mol);
int getMolNum()const;
protected:
}; // GeomProfile

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KEYWORD

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AUTHORS

copyright: SAMBA Group , Tel-Aviv Univ. Israel, 2003

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CHANGES LOG

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GOALS

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USAGE

Template TMolecule should support the following: (1) access to atoms: Atom operator[](int i). (2) access to molecule id: int getID(). It is required in order to differentiate between molecules in the profile.

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GeomProfile(const vector< TMolecule>& vMol);

Creates profile based on the input molecules 

  GeomProfile(const vector< TMolecule>& vMol);

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float query(const TMolecule&)const;

returns profile score 

  float query(const TMolecule&)const;

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float query(const Atom&)const;

  float query(const Atom&)const;

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float query(const Vector3&)const;

  float query(const Vector3&)const;

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void insert(const TMolecule& mol);

Update profile with a new molecule 

  void insert(const TMolecule& mol);

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int getMolNum()const;

returns number of molecules 

  int getMolNum()const;

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All Members

public:
// Profile query
float query(const TMolecule&)const;
float query(const Atom&)const;
float query(const Vector3&)const;
void insert(const TMolecule& mol);
int getMolNum()const;
protected:

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Ancestors

Inheritance chain for GeomProfile:

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Descendants

Class is not inherited by any others.

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Generated from source by the Cocoon utilities on Tue Jan 5 18:47:30 2010 .

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