MorpheusScore.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2020.
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// $Maintainer: Timo Sachsenberg $
// $Authors: Timo Sachsenberg $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/CONCEPT/Macros.h>
 
namespace OpenMS
{
 
struct OPENMS_DLLAPI MorpheusScore
{
 
  struct OPENMS_DLLAPI Result
  {
    Size matches = 0; //< matched theoretical peaks
    Size n_peaks = 0; //< number of theoretical peaks
    float score = 0; //< Morpheus score (matched peaks + matched ion current / TIC)
    float MIC = 0; //< ion current of matches (experimental peaks)
    float TIC = 0; //< total ion current (experimental peak) 
    float err = 0; //< average absolute mass error of matched fragments (in Da)
  };
 
  static Result compute(double fragment_mass_tolerance, 
                        bool fragment_mass_tolerance_unit_ppm, 
                        const PeakSpectrum& exp_spectrum, 
                        const PeakSpectrum& theo_spectrum);
};
 
}