MorpheusScore.h

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// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $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);
};
 
}