TransformDistance

Class that allows to compute rmsd between two transformations in constant time

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AUTHORS
GOALS
USAGE

Class Summary

class TransformDistance
{
public:
// Constructors.
TransformDistance() ;
template < class ParticleT> TransformDistance(const vector< ParticleT>& pointSet);
float rmsd(const RigidTrans3& trans1, const RigidTrans3& trans2) ;
float rmsd2(const RigidTrans3& trans1, const RigidTrans3& trans2);
float rmsd(const RigidTrans3& trans) ;
float rmsd2(const RigidTrans3& trans);
protected:
}; // TransformDistance

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AUTHORS

Dina, Yuval (duhovka , inbaryuv @tau.ac.il)

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GOALS

Given a set of points P, and two transformations T1 and T2, the class computes the RMSD between the point set after applying the transformations: RMSD (T1(P), T2(P)) The trivial way to do this, requires O(n) time. However with some preprocessing it can be done in O(1). This class preprocess the point set and afterwards each RMSD query is answered in constant time.

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USAGE

Molecule<Atom> mol;

TransformDistance transformDistance(mol);

RigidTrans3 t1,t2;

float rmsd = transformDistance.rmsd(t1, t2);

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TransformDistance() ;

empty constructor 

  TransformDistance()   
;

Function is currently defined inline.


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template < class ParticleT> TransformDistance(const vector< ParticleT>& pointSet);

init point set 

  template < class ParticleT>
  TransformDistance(const vector< ParticleT>& pointSet);

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float rmsd(const RigidTrans3& trans1, const RigidTrans3& trans2) ;

returns rmsd between two transformations 

  float rmsd(const RigidTrans3& trans1, const RigidTrans3& trans2)                                        
;

Function is currently defined inline.


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float rmsd2(const RigidTrans3& trans1, const RigidTrans3& trans2);

returns squared rmsd between two transformations 

  float rmsd2(const RigidTrans3& trans1, const RigidTrans3& trans2);

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float rmsd(const RigidTrans3& trans) ;

returns rmsd between point set and point set after applying the transformation 

  float rmsd(const RigidTrans3& trans)                               
;

Function is currently defined inline.


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float rmsd2(const RigidTrans3& trans);

returns squared rmsd between point set and point set after applying the transformation 

  float rmsd2(const RigidTrans3& trans);

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All Members

public:
// Constructors.
template < class ParticleT> TransformDistance(const vector< ParticleT>& pointSet);
float rmsd(const RigidTrans3& trans1, const RigidTrans3& trans2) ;
float rmsd2(const RigidTrans3& trans1, const RigidTrans3& trans2);
float rmsd(const RigidTrans3& trans) ;
float rmsd2(const RigidTrans3& trans);
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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