HyperScore.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2023.
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// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Timo Sachsenberg, Chris Bielow $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/CONCEPT/Macros.h>
#include <OpenMS/KERNEL/MSSpectrum.h>
#include <vector>
 
namespace OpenMS
{
 
struct OPENMS_DLLAPI HyperScore
{
  typedef std::pair<Size, double> IndexScorePair; 
 
//  static double compute(double fragment_mass_tolerance, bool fragment_mass_tolerance_unit_ppm, const PeakSpectrum& exp_spectrum, const RichPeakSpectrum& theo_spectrum);
 
  static double compute(double fragment_mass_tolerance, 
                        bool fragment_mass_tolerance_unit_ppm, 
                        const PeakSpectrum& exp_spectrum, 
                        const PeakSpectrum& theo_spectrum);
 
  struct PSMDetail
  {
    size_t matched_b_ions = 0;
    size_t matched_y_ions = 0;
    double mean_error = 0.0;
  };
 
  static double computeWithDetail(double fragment_mass_tolerance, 
                        bool fragment_mass_tolerance_unit_ppm, 
                        const PeakSpectrum& exp_spectrum, 
                        const PeakSpectrum& theo_spectrum,
                        PSMDetail& d
                       );
 
  private:
    static double logfactorial_(const int x, int base = 2);
};
 
}