Qscore.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: Kyowon Jeong $
// $Authors: Kyowon Jeong $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/ANALYSIS/TOPDOWN/DeconvolvedSpectrum.h>
#include <OpenMS/ANALYSIS/TOPDOWN/FLASHDeconvHelperStructs.h>
#include <OpenMS/KERNEL/Peak1D.h>
#include <OpenMS/METADATA/Precursor.h>
 
 
namespace OpenMS
{
  class PeakGroup;
 
  class OPENMS_DLLAPI Qscore
  {
  public:
    typedef FLASHDeconvHelperStructs::LogMzPeak LogMzPeak;
 
    static double getQscore(const PeakGroup* pg, bool is_profile = false, double cv = -1);
 
    static void writeAttCsvFromDummy(const DeconvolvedSpectrum& deconvolved_spectrum, std::fstream& f);
 
    static void writeAttCsvFromDummyHeader(std::fstream& f);
 
  private:
 
 
    static std::vector<double> toFeatureVector_(const PeakGroup* pg);
 
    static std::vector<double> weight_centroid_;
    static std::vector<double> weight_profile_;
    static std::vector<double> weight_CV_;
    // the weights for per cosine, SNR, PPM error, charge score, and intercept.
    // ======================================
    // IsotopeCosine                  40.7425
    // ChargeCosine                      0.205
    // MassSNR1                        -0.1984
    // ChargeSNR1                        0.213
    // Intercept                      -40.3701
    //
    // IsotopeCosine    -55.8387
    // ChargeCosine        0.0253
    // MassSNR1            0.2473
    // ChargeSNR2         -0.6765
    // Intercept          55.8594
 
  };
} // namespace OpenMS