CalibrationData.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 2002-2023.
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// $Maintainer: Chris Bielow $
// $Authors: Chris Bielow $
// --------------------------------------------------------------------------
 
 
#pragma once
 
#include <OpenMS/KERNEL/MSSpectrum.h>
#include <OpenMS/KERNEL/RichPeak2D.h>
 
#include <vector>
#include <set>
 
namespace OpenMS
{
 
    class OPENMS_DLLAPI CalibrationData
    {
    public:
 
      typedef RichPeak2D CalDataType;
      typedef std::vector<CalDataType>::const_iterator const_iterator;
      typedef std::vector<CalDataType>::value_type value_type;
 
      CalibrationData();
 
      CalDataType::CoordinateType getMZ(Size i) const;
 
      CalDataType::CoordinateType getRT(Size i) const;
 
      CalDataType::CoordinateType getIntensity(Size i) const;
 
      const_iterator begin() const;
      
      const_iterator end() const;
 
      Size size() const;
 
      bool empty() const;
 
      void clear();
 
      void setUsePPM(bool usePPM);
 
      bool usePPM() const;
 
      void insertCalibrationPoint(CalDataType::CoordinateType rt, CalDataType::CoordinateType mz_obs, CalDataType::IntensityType intensity, 
                                  CalDataType::CoordinateType mz_ref, double weight,
                                  int group = -1);
 
      Size getNrOfGroups() const;
 
      CalDataType::CoordinateType getError(Size i) const;
 
      CalDataType::CoordinateType getRefMZ(Size i) const;
 
      CalDataType::CoordinateType getWeight(Size i) const;
 
      int getGroup(Size i) const;
 
      static StringList getMetaValues();
 
      CalibrationData median(double rt_left, double rt_right) const;
 
      void sortByRT();
 
 
    private:
      std::vector<RichPeak2D> data_; 
      bool use_ppm_; 
      std::set<int> groups_; 
    };
 
} // namespace OpenMS