MorpheusScore.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
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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>
#include <OpenMS/METADATA/DataArrays.h>

namespace OpenMS
{

struct OPENMS_DLLAPI MorpheusScore
{

  struct OPENMS_DLLAPI Result
  {
    Size matches = 0; 
    Size n_peaks = 0; 
    float score = 0; 
    float MIC = 0; 
    float TIC = 0; 
    float err = 0; 
    float err_ppm = 0; 
  };

  static Result compute(double fragment_mass_tolerance, 
                        bool fragment_mass_tolerance_unit_ppm, 
                        const PeakSpectrum& exp_spectrum, 
                        const PeakSpectrum& theo_spectrum);

  static Result compute(double fragment_mass_tolerance, 
          bool fragment_mass_tolerance_unit_ppm, 
          const PeakSpectrum& exp_spectrum, 
          const DataArrays::IntegerDataArray& exp_charges,
          const PeakSpectrum& theo_spectrum,
          const DataArrays::IntegerDataArray& theo_charges);
};

}