MatchLigands

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Class Summary

class MatchLigands
{

public:

	// Constructors
	MatchLigands(const FeaturedMolecule& pivotMolecule_, const vector< const FeaturedMolecule*>& sceneMolecules_);
void	run(unsigned int molId);
void	runIdentityMatch();
const VoteTable&	getVoteTable() ;
void	clearVotes(unsigned int molID) ;
protected:
void	buildPivotHash();
void	buildDummyPivotHash();
void	buildVolumePivotHash();
void	match(unsigned int molId);
void	matchDummy(unsigned int molId);
const FeaturedMolecule&	pivotMolecule;
const vector< const FeaturedMolecule*>&	sceneMolecules;
GeomHash< Vector3, pair< Vector3, RigidTrans3> >	ligandBasesHash_;
VoteTable	voteTable;

}; // MatchLigands

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KEYWORD

Geometric-Hashing

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AUTHORS

Oranit Dror, Yuval Inbar, Dina Duhovny (oranit,inbaryuv,duhovka@tau.ac.il)

Copyright: SAMBA group, Tel-Aviv Univ. Israel, 2003.

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CHANGES LOG

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GOALS

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USAGE

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MatchLigands(const FeaturedMolecule& pivotMolecule_, const vector< const FeaturedMolecule*>& sceneMolecules_);

  MatchLigands(const FeaturedMolecule& pivotMolecule_,
	       const vector< const FeaturedMolecule*>& sceneMolecules_);

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void run(unsigned int molId);

  void run(unsigned int molId);

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void runIdentityMatch();

  void runIdentityMatch();

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const VoteTable& getVoteTable() ;

  const VoteTable& getVoteTable()                            
;

Function is currently defined inline.

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void clearVotes(unsigned int molID) ;

  void clearVotes(unsigned int molID)                                       
;

Function is currently defined inline.

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void buildPivotHash();

Preprocess the pivot atom triangles

  void buildPivotHash();

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void buildDummyPivotHash();

Preprocess the pivot atoms + dummies triangles

  void buildDummyPivotHash();

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void buildVolumePivotHash();

Preprocess the pivot volume triangles

  void buildVolumePivotHash();

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void match(unsigned int molId);

  void match(unsigned int molId);

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void matchDummy(unsigned int molId);

  void matchDummy(unsigned int molId);

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const FeaturedMolecule& pivotMolecule;

  const FeaturedMolecule& pivotMolecule;

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const vector< const FeaturedMolecule*>& sceneMolecules;

  const vector< const FeaturedMolecule*>& sceneMolecules;

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GeomHash< Vector3, pair< Vector3, RigidTrans3> > ligandBasesHash_;

stores all pivot triangles according to their side lengths

  GeomHash< Vector3, pair< Vector3, RigidTrans3> > ligandBasesHash_; // key=triangle side length, data = (key, trans)

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VoteTable voteTable;

  VoteTable voteTable;

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All Members

public:

	// Constructors
void	run(unsigned int molId);
void	runIdentityMatch();
const VoteTable&	getVoteTable() ;
void	clearVotes(unsigned int molID) ;
protected:
void	buildPivotHash();
void	buildDummyPivotHash();
void	buildVolumePivotHash();
void	match(unsigned int molId);
void	matchDummy(unsigned int molId);
const FeaturedMolecule&	pivotMolecule;
const vector< const FeaturedMolecule*>&	sceneMolecules;
GeomHash< Vector3, pair< Vector3, RigidTrans3> >	ligandBasesHash_;
VoteTable	voteTable;

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Ancestors

Class does not inherit from any other class.

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Descendants

Class is not inherited by any others.

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