FMatch

    Match M;
    for (int i=0; i<1000; i++) {
      for (int j=0; j<200; j++) {
        // randomly pick pair
        unsigned int modelParticle = model.size()*drand48();
	unsigned int sceneParticle = scene.size()*drand48();
	// add pair
	M.add(modelParticle, sceneParticle);
      } // j
      M.calculateBestFit(model, scene);  // every 200 random pairs recalc
      cout << M.rigidTrans() << '\n';    // rig. trans. and print it.
    } // i

    int matchingParticle;
    for(int i=0; i<model.size(); i++)
      if ((matchingParticle = M.sceneParticle(i)) >= 0)
        cout << i << '\t' << matchingParticle << '\n';

Comment: Generally, it is expected (By me at least) that if a very large linear match infact exists between model and scene (e.g. try model=scene) the calculated rigid transformation will probablistically tend to such a match.

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class ParticleMatch ;

ParticleMatch is used by the class implementation to store matching pairs within an STL vector.

  class ParticleMatch
  {
  public:
    ParticleMatch();

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FMatch();

Construct a new match.

  FMatch();

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FMatch(const RigidTrans3& rt);

Contruct a new Match object using the candidate rigid transformation used to match the two sets of points. This rigid transformation may be further enhanced after a set of matching pairs is added using the calculateBestFit method.

  FMatch(const RigidTrans3& rt);

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FMatch(const FMatch& m);

Match copy contructor. Implicitely declared to make sure that all data referred to by the Match object is actually copied.

  FMatch(const FMatch& m);

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~FMatch();

  ~FMatch();

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bool add(const unsigned int modelParticle, const unsigned int sceneParticle, bool test );

  bool add(const unsigned int modelParticle, const unsigned int sceneParticle, bool test=false);

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short size() const;

Returns the match size.

  short size() const;

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float rmsd() const;

After calculating the best linear transformation using calculateBestFit this method will return the RMSD of the match.

  float rmsd() const;

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const RigidTrans3& rigidTrans() const;

At any point, the rigid transformation currently used by the match will be returned.

  const RigidTrans3& rigidTrans() const;

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int sceneParticle(const unsigned int model) const;

Given a model particle returns the matching scene particle. If no such particle is found the method will return a negative value.

  int sceneParticle(const unsigned int model) const;

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int modelParticle(const unsigned int scene) const;

Given a scene particle returns the matching model particle. If no such particle is found the method will return a negative value.

  int modelParticle(const unsigned int scene) const;

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const ParticleMatch& operator[](const unsigned int index) const;

Return information about the pair indexed by index in the match in the form of a ParticleMatch object reference.

  const ParticleMatch& operator[](const unsigned int index) const;

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template < class ParticleT> void calculateBestFit(const Molecule< ParticleT>& model, const Molecule< ParticleT>& scene);

Calculate the best rigid transformation to minimize the inter-point RMSD. The method accepts the two molecules from which the particles are taken from and from which it will get the particles positions. See the Molecule class documentation documentation.

  template < class ParticleT>
  void calculateBestFit(const Molecule< ParticleT>&  model, const Molecule< ParticleT>&  scene);

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void clear() ;

  void clear()                   
;

Function is currently defined inline.

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friend ostream& operator<<(ostream& s, const FMatch& m);

  friend ostream& operator<<(ostream& s, const FMatch& m);

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typedef vector< ParticleMatch> MatchList;

A vector of ParticleMatch is used to store the matching pairs of particles

  typedef vector< ParticleMatch> MatchList; //!!!

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MatchList pairs;

  MatchList     pairs;

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float rms;

  float         rms;

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RigidTrans3 trans;

  RigidTrans3   trans;

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All Members

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Ancestors

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Descendants

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