OptimizePeakDeconvolution.h

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// Copyright (c) 2002-2023, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: $
// --------------------------------------------------------------------------
//
 
#pragma once
 
#include <OpenMS/TRANSFORMATIONS/RAW2PEAK/PeakShape.h>
#include <OpenMS/TRANSFORMATIONS/RAW2PEAK/OptimizePick.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
 
//#define DEBUG_DECONV
#include <vector>
 
namespace OpenMS
{
 
  namespace OptimizationFunctions
  {
 
    struct OPENMS_DLLAPI PenaltyFactorsIntensity :
      public PenaltyFactors
    {
      PenaltyFactorsIntensity() :
        PenaltyFactors(), height(0){}
      PenaltyFactorsIntensity(const PenaltyFactorsIntensity & p) :
        PenaltyFactors(p), height(p.height) {}
      inline PenaltyFactorsIntensity & operator=(const PenaltyFactorsIntensity & p)
      {
        height = p.height;
        pos = p.pos;
        lWidth = p.lWidth;
        rWidth = p.rWidth;
 
        return *this;
      }
 
      ~PenaltyFactorsIntensity(){}
 
      double height;
 
 
    };
 
 
 
  } //namespace OptimizationFunctions
 
  class OPENMS_DLLAPI OptimizePeakDeconvolution :
    public DefaultParamHandler
  {
public:
    typedef std::vector<Peak1D> RawDataVector;
    typedef RawDataVector::iterator PeakIterator;
 
    struct Data
    {
      std::vector<PeakShape> peaks;
      std::vector<double> positions;
      std::vector<double> signal;
      OptimizationFunctions::PenaltyFactorsIntensity penalties;
      Int charge;
    };
 
 
 
    OptimizePeakDeconvolution();
 
    OptimizePeakDeconvolution(const OptimizePeakDeconvolution & opt) :
      DefaultParamHandler(opt),
      penalties_(opt.penalties_),
      charge_(opt.charge_){}
 
    ~OptimizePeakDeconvolution() override{}
 
    inline OptimizePeakDeconvolution & operator=(const OptimizePeakDeconvolution & opt)
    {
      DefaultParamHandler::operator=(opt);
      penalties_ = opt.penalties_;
      charge_ = opt.charge_;
 
      return *this;
    }
 
 
 
    inline const OptimizationFunctions::PenaltyFactorsIntensity & getPenalties() const { return penalties_; }
    inline void setPenalties(const OptimizationFunctions::PenaltyFactorsIntensity & penalties)
    {
      penalties_ = penalties;
      param_.setValue("penalties:left_width", penalties_.lWidth);
      param_.setValue("penalties:right_width", penalties_.rWidth);
      param_.setValue("penalties:height", penalties_.height);
      param_.setValue("penalties:position", penalties_.pos);
    }
 
    inline Int getCharge() const { return charge_; }
    inline void setCharge(const Int charge) { charge_ = charge; }
 
 
    bool optimize(std::vector<PeakShape> & peaks, Data & data);
    Size getNumberOfPeaks_(Int charge, std::vector<PeakShape> & temp_shapes, Data & data);
 
protected:
    // Penalty factors for some parameter in the optimization
    OptimizationFunctions::PenaltyFactorsIntensity penalties_;
 
    Int charge_;
 
    static const double dist_;
 
    void setNumberOfPeaks_(Data & data, const std::vector<PeakShape> & temp_shapes, Int charge);
 
    void updateMembers_() override;
  }; // class
 
} // namespace OpenMS