QTCluster.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2012.
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// $Maintainer: Hendrik Weisser $
// $Authors: Steffen Sass, Hendrik Weisser $
// --------------------------------------------------------------------------


#ifndef OPENMS_DATASTRUCTURES_QTCLUSTER_H
#define OPENMS_DATASTRUCTURES_QTCLUSTER_H

#include <OpenMS/DATASTRUCTURES/GridFeature.h>
#include <OpenMS/CHEMISTRY/AASequence.h>

namespace OpenMS
{

  class OPENMS_DLLAPI QTCluster
  {
private:
    typedef std::map<Size, std::multimap<DoubleReal, GridFeature *> >
    NeighborMap;

    GridFeature * center_point_;

    NeighborMap neighbors_;

    DoubleReal max_distance_;

    Size num_maps_;

    DoubleReal quality_;

    bool changed_;

    bool use_IDs_;

    std::set<AASequence> annotations_;

    QTCluster();

    void computeQuality_();

    DoubleReal optimizeAnnotations_();

public:
    QTCluster(GridFeature * center_point, Size num_maps,
              DoubleReal max_distance, bool use_IDs);

    virtual ~QTCluster();

    DoubleReal getCenterRT() const;

    DoubleReal getCenterMZ() const;

    Size size() const;

    bool operator<(QTCluster & cluster);

    void add(GridFeature * element, DoubleReal distance);

    void getElements(std::map<Size, GridFeature *> & elements);

    bool update(const std::map<Size, GridFeature *> & removed);

    DoubleReal getQuality();

    const std::set<AASequence> & getAnnotations();

  };
}

#endif // OPENMS_DATASTRUCTURES_QTCLUSTER_H