CalibrationData.h

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// $Maintainer: Chris Bielow $
// $Authors: Chris Bielow $
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#ifndef OPENMS_DATASTRUCTURES_CALIBRATIONDATA_H
#define OPENMS_DATASTRUCTURES_CALIBRATIONDATA_H

#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_; //< calibration points
      bool use_ppm_; //< return ppm values as y-values for the model instead of absolute delta in [Th]
      std::set<int> groups_; //< peak groups present in this data
    };

} // namespace OpenMS

#endif // OPENMS_DATASTRUCTURES_CALIBRATIONDATA_H