PeakPickerCWT.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: Eva Lange, Alexandra Zerck $
// --------------------------------------------------------------------------
//
#pragma once
 
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/KERNEL/MSExperiment.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/CONCEPT/ProgressLogger.h>
#include <OpenMS/TRANSFORMATIONS/RAW2PEAK/OptimizePeakDeconvolution.h>
#include <OpenMS/TRANSFORMATIONS/RAW2PEAK/ContinuousWaveletTransform.h>
#include <OpenMS/TRANSFORMATIONS/RAW2PEAK/ContinuousWaveletTransformNumIntegration.h>
 
//#define DEBUG_PEAK_PICKING
#undef DEBUG_PEAK_PICKING
//#define DEBUG_DECONV
namespace OpenMS
{
  class PeakShape;
 
  class OPENMS_DLLAPI PeakPickerCWT :
    public DefaultParamHandler,
    public ProgressLogger
  {
public:
    typedef MSSpectrum::iterator PeakIterator;
    typedef MSSpectrum::const_iterator ConstPeakIterator;
 
    PeakPickerCWT();
 
    ~PeakPickerCWT() override;
 
    void pick(const MSSpectrum & input, MSSpectrum & output) const;
 
    void pickExperiment(const PeakMap & input, PeakMap & output);
 
    double estimatePeakWidth(const PeakMap & input);
 
protected:
 
    float peak_bound_;
 
    float peak_bound_ms2_level_;
 
    float signal_to_noise_;
 
    float fwhm_bound_;
 
    UInt radius_;
 
    float scale_;
 
    float peak_corr_bound_;
 
    float noise_level_;
 
    bool optimization_;
 
    bool deconvolution_;
 
    bool two_d_optimization_;
 
 
    void updateMembers_() override;
 
    struct OPENMS_DLLAPI PeakArea_
    {
      typedef MSSpectrum::iterator PeakIterator;
      PeakIterator left;  
      PeakIterator max;   
      PeakIterator right; 
      DPosition<1> centroid_position; 
    };
 
    void getPeakArea_(const PeakArea_ & area, double & area_left, double & area_right) const;
 
    PeakShape fitPeakShape_(const PeakArea_ & area) const;
 
    double correlate_(const PeakShape & peak, const PeakArea_ & area, Int direction = 0) const;
 
 
    bool getMaxPosition_(const PeakIterator first, const PeakIterator last, const ContinuousWaveletTransform & wt, 
                         PeakArea_ & area, const Int distance_from_scan_border, 
                         const double peak_bound_cwt, const double peak_bound_ms2_level_cwt, const Int direction = 1) const;
 
 
    bool getPeakEndPoints_(PeakIterator first, PeakIterator last, PeakArea_ & area, Int distance_from_scan_border,
                           Int & peak_left_index, Int & peak_right_index, ContinuousWaveletTransformNumIntegration & wt) const;
 
 
    void getPeakCentroid_(PeakArea_ & area) const;
 
    inline double lorentz_(const double height, const double lambda, const double pos, const double x) const
    {
      const double x2 = lambda * (x - pos);
      return height / (1 + x2*x2);
    }
 
    void initializeWT_(ContinuousWaveletTransformNumIntegration& wt, const double peak_bound_in, double& peak_bound_ms_cwt) const;
 
 
    bool deconvolutePeak_(PeakShape & shape, std::vector<PeakShape> & peak_shapes, double peak_bound_cwt) const;
 
    Int getNumberOfPeaks_(ConstPeakIterator first, ConstPeakIterator last, std::vector<double> & peak_values,
                          Int direction, double resolution, ContinuousWaveletTransformNumIntegration & wt, double peak_bound_cwt) const;
 
    Int determineChargeState_(std::vector<double> & peak_values) const;
 
    void addPeak_(std::vector<PeakShape> & peaks_DC, PeakArea_ & area, double left_width, double right_width, OptimizePeakDeconvolution::Data & data) const;
  };  // end PeakPickerCWT
 
} // namespace OpenMS