PeakShape.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
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// $Maintainer: Timo Sachsenberg $
// $Authors: Eva Lange $
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//
 
#pragma once
 
#include <cmath>
 
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/KERNEL/MSSpectrum.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI PeakShape
  {
  public:
    enum Type
    {
      LORENTZ_PEAK,
      SECH_PEAK,
      UNDEFINED
    };
 
    typedef MSSpectrum::const_iterator PeakIterator;
 
    PeakShape();
 
    PeakShape(double height_, double mz_position_, double left_width_, double right_width_, double area_, PeakIterator left_, PeakIterator right_, Type type_);
 
    PeakShape(double height_, double mz_position_, double left_width_, double right_width_, double area_, Type type_);
 
 
    PeakShape(const PeakShape & rhs);
 
    virtual ~PeakShape();
    
    PeakShape & operator=(const PeakShape & rhs);
 
    //Equality operator
    bool operator==(const PeakShape & rhs) const;
    //Equality operator
    bool operator!=(const PeakShape & rhs) const;
 
    double operator()(double x) const;
    double getSymmetricMeasure() const;
    double getFWHM() const;
    bool iteratorsSet() const;
 
    PeakIterator getLeftEndpoint() const;
    void setLeftEndpoint(PeakIterator left_endpoint);
 
    PeakIterator getRightEndpoint() const;
    void setRightEndpoint(PeakIterator right_endpoint);
    double height;
    double mz_position;
    double left_width;
    double right_width;
    double area;
    double r_value;
    double signal_to_noise;
 
    Type type;
 
    class OPENMS_DLLAPI PositionLess
    {
public:
      inline bool operator()(const PeakShape & a, const PeakShape & b)
      {
        return a.mz_position < b.mz_position;
      }
 
    };
protected:
    PeakIterator left_endpoint_;
    PeakIterator right_endpoint_;
    MSSpectrum exp_;
    bool left_iterator_set_;
    bool right_iterator_set_;
  };
} // namespace OpenMS