GaussFitter.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: Andreas Bertsch, Chris Bielow $
// --------------------------------------------------------------------------
//
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/DATASTRUCTURES/DPosition.h>
#include <OpenMS/CONCEPT/Constants.h>
 
#include <cmath>
#include <vector>
 
namespace OpenMS
{
  namespace Math
  {
    class OPENMS_DLLAPI GaussFitter
    {
public:
 
      struct OPENMS_DLLAPI GaussFitResult
      {
public:
        GaussFitResult()
        : A(-1.0), x0(-1.0), sigma(-1.0) {}
        GaussFitResult(double a, double x, double s)
        : A(a), x0(x), sigma(s) {}
 
        double A;
 
        double x0;
 
        double sigma;
 
 
        double eval(double x) const;
 
        double log_eval_no_normalize(double x) const;
 
      private:
        double halflogtwopi = 0.5*log(2.0*Constants::PI);
      };
 
      GaussFitter();
 
      virtual ~GaussFitter();
 
      void setInitialParameters(const GaussFitResult& result);
 
      GaussFitResult fit(std::vector<DPosition<2> > & points) const;
 
      static std::vector<double> eval(const std::vector<double>& evaluation_points, const GaussFitResult& model);
 
protected:
 
      GaussFitResult init_param_;
 
private:
      GaussFitter(const GaussFitter & rhs);
 
      GaussFitter & operator=(const GaussFitter & rhs);
    };
  }
}