EmgFitter1D.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: Timo Sachsenberg $
// $Authors: $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/LevMarqFitter1D.h>
#include <OpenMS/CONCEPT/Constants.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI EmgFitter1D :
    public LevMarqFitter1D
  {
public:
 
    EmgFitter1D();
 
    EmgFitter1D(const EmgFitter1D& source);
 
    ~EmgFitter1D() override;
 
    virtual EmgFitter1D& operator=(const EmgFitter1D& source);
 
    static Fitter1D* create()
    {
      return new EmgFitter1D();
    }
 
    static const String getProductName()
    {
      return "EmgFitter1D";
    }
 
    QualityType fit1d(const RawDataArrayType& range, std::unique_ptr<InterpolationModel>& model) override;
 
protected:
    struct Data
    {
      typedef Peak1D PeakType;
      typedef std::vector<PeakType> RawDataArrayType;
 
      Size n;
      RawDataArrayType set;
    };
 
    class EgmFitterFunctor :
      public LevMarqFitter1D::GenericFunctor
    {
public:
      EgmFitterFunctor(int dimensions, const EmgFitter1D::Data* data) :
        LevMarqFitter1D::GenericFunctor(dimensions,
                                        static_cast<int>(data->n)),
        m_data(data)
      {}
 
      int operator()(const Eigen::VectorXd& x, Eigen::VectorXd& fvec) const override;
      // compute Jacobian matrix for the different parameters
      int df(const Eigen::VectorXd& x, Eigen::MatrixXd& J) const override;
 
protected:
      const EmgFitter1D::Data* m_data;
      static const EmgFitter1D::CoordinateType c;
      static const EmgFitter1D::CoordinateType sqrt2pi;
      static const EmgFitter1D::CoordinateType emg_const;
      static const EmgFitter1D::CoordinateType sqrt_2;
    };
 
    virtual void setInitialParameters_(const RawDataArrayType& set);
    void setInitialParametersMOM_(const RawDataArrayType& set);
 
    CoordinateType height_;
    CoordinateType width_;
    CoordinateType symmetry_;
    CoordinateType retention_;
 
    void updateMembers_() override;
  };
 
}