GaussTraceFitter.h

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// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg$
// $Authors: Stephan Aiche, Marc Sturm$
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/FEATUREFINDER/TraceFitter.h>
 
namespace OpenMS
{
 
  class OPENMS_DLLAPI GaussTraceFitter :
    public TraceFitter
  {
public:
    GaussTraceFitter();
 
    GaussTraceFitter(const GaussTraceFitter& other);
 
    GaussTraceFitter& operator=(const GaussTraceFitter& source);
 
    ~GaussTraceFitter() override;
 
    // override important methods
    void fit(FeatureFinderAlgorithmPickedHelperStructs::MassTraces& traces) override;
 
    double getLowerRTBound() const override;
 
    double getUpperRTBound() const override;
 
    double getHeight() const override;
 
    double getCenter() const override;
 
    double getFWHM() const override;
 
    double getSigma() const;
 
    bool checkMaximalRTSpan(const double max_rt_span) override;
 
    bool checkMinimalRTSpan(const std::pair<double, double>& rt_bounds, const double min_rt_span) override;
 
    double getValue(double rt) const override;
 
    double getArea() override;
 
    std::string getGnuplotFormula(const FeatureFinderAlgorithmPickedHelperStructs::MassTrace& trace, const char function_name, const double baseline, const double rt_shift) override;
 
protected:
    double sigma_;
    double x0_;
    double height_;
    double region_rt_span_;
 
    static const Size NUM_PARAMS_;
 
    void getOptimizedParameters_(const std::vector<double>& s) override;
 
    class GaussTraceFunctor :
      public TraceFitter::GenericFunctor
    {
public:
      GaussTraceFunctor(int dimensions,
                        const TraceFitter::ModelData* data);
 
      int operator()(const double* x, double* fvec) override;
 
      // compute Jacobian matrix for the different parameters
      int df(const double* x, double* J) override;
protected:
      const TraceFitter::ModelData* m_data;
    };
 
    void setInitialParameters_(FeatureFinderAlgorithmPickedHelperStructs::MassTraces& traces);
 
    void updateMembers_() override;
 
  };
 
} // namespace OpenMS