PeakGroupScoring.h

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// Copyright (c) 2002-present, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Kyowon Jeong $
// $Authors: Kyowon Jeong $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/ANALYSIS/TOPDOWN/DeconvolvedSpectrum.h>
#include <OpenMS/ANALYSIS/TOPDOWN/FLASHHelperClasses.h>
#include <OpenMS/KERNEL/Peak1D.h>
#include <OpenMS/METADATA/Precursor.h>
 
 
namespace OpenMS
{
  class PeakGroup;
 
  class OPENMS_DLLAPI PeakGroupScoring
  {
  public:
    typedef FLASHHelperClasses::LogMzPeak LogMzPeak;
 
    static double getQscore(const PeakGroup* pg);
 
    static void writeAttCsvForQscoreTraining(const DeconvolvedSpectrum& deconvolved_spectrum, std::fstream& f);
 
    static void writeAttCsvForQscoreTrainingHeader(std::fstream& f);
 
    static double getDLscore(PeakGroup* pg, const MSSpectrum& spec, const FLASHHelperClasses::PrecalculatedAveragine& avg, double tol);
 
  private:
    static std::vector<double> toFeatureVector_(const PeakGroup* pg);
    static std::vector<double> weight_;
 
    static const int charge_count_for_DL_scoring_ = 11;
    static const int iso_count_for_DL_scoring_ = 13;
  };
} // namespace OpenMS