InterfaceRMSDClusterer

Class that clusters according to interface RMSD criteria. TransT is any class that extends RigidTrans3 NumTypeT is number type: int, float...

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Class Summary

class InterfaceRMSDClusterer
{

public:
	InterfaceRMSDClusterer(const MoleculeGrid& receptorGrid, const Molecule< Vector3> ligandCaMol, const float rmsd);
void	setRmsd(float rmsd) ;
template < class NumTypeT, class TransT> void	interfaceClustering(multimap< NumTypeT, TransT>& inTransforms, multimap< NumTypeT, TransT>& outTransforms, bool reverse);
float	calculateRmsd2(Molecule< Vector3>& mol1, Molecule< Vector3>& mol2) ;
protected:

}; // InterfaceRMSDClusterer

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KEYWORD

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AUTHORS

Dina (mailto: duhovka@post.tau.ac.il). Copyright: SAMBA group, Tel-Aviv Univ. Israel, 2004.

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CHANGES LOG

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GOALS

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USAGE

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InterfaceRMSDClusterer(const MoleculeGrid& receptorGrid, const Molecule< Vector3> ligandCaMol, const float rmsd);

  InterfaceRMSDClusterer(const MoleculeGrid& receptorGrid, const Molecule< Vector3> ligandCaMol, const float rmsd);

Function is currently defined inline.

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void setRmsd(float rmsd) ;

  void setRmsd(float rmsd)                  
;

Function is currently defined inline.

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template < class NumTypeT, class TransT> void interfaceClustering(multimap< NumTypeT, TransT>& inTransforms, multimap< NumTypeT, TransT>& outTransforms, bool reverse);

Clustering of transformations. The first in the multimap is the score. The multimap is sorted from smallest to largest. If reverse = true, then the largest scoring transformation will be selected as a representative

  template < class NumTypeT, class TransT>
  void interfaceClustering(multimap< NumTypeT, TransT>& inTransforms, multimap< NumTypeT, TransT>& outTransforms, bool reverse);

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float calculateRmsd2(Molecule< Vector3>& mol1, Molecule< Vector3>& mol2) ;

  float calculateRmsd2(Molecule< Vector3>& mol1, Molecule< Vector3>& mol2)                                                                                                                                    
;

Function is currently defined inline.

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All Members

public:
void	setRmsd(float rmsd) ;
template < class NumTypeT, class TransT> void	interfaceClustering(multimap< NumTypeT, TransT>& inTransforms, multimap< NumTypeT, TransT>& outTransforms, bool reverse);
float	calculateRmsd2(Molecule< Vector3>& mol1, Molecule< Vector3>& mol2) ;
protected:

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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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