ExtendedIsotopeModel.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// $Maintainer: Timo Sachsenberg $
// $Authors: $
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#pragma once
 
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/InterpolationModel.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI ExtendedIsotopeModel :
    public InterpolationModel
  {
 
public:
    typedef InterpolationModel::CoordinateType CoordinateType;
    typedef InterpolationModel::CoordinateType IntensityType;
 
    enum Averagines {C = 0, H, N, O, S, AVERAGINE_NUM};
 
    ExtendedIsotopeModel();
 
    ExtendedIsotopeModel(const ExtendedIsotopeModel & source);
 
    ~ExtendedIsotopeModel() override;
 
    virtual ExtendedIsotopeModel & operator=(const ExtendedIsotopeModel & source);
 
    UInt getCharge() const;
 
    static BaseModel<1> * create()
    {
      return new ExtendedIsotopeModel();
    }
 
    static const String getProductName()
    {
      return "ExtendedIsotopeModel";
    }
 
    void setOffset(CoordinateType offset) override;
 
    CoordinateType getOffset();
 
    void setSamples() override;
 
    CoordinateType getCenter() const override;
 
protected:
    CoordinateType isotope_stdev_;
    UInt charge_;
    CoordinateType monoisotopic_mz_;
    double averagine_[AVERAGINE_NUM];
    Int max_isotope_;
    double trim_right_cutoff_;
    double isotope_distance_;
 
    void updateMembers_() override;
  };
}