CoIsolationDetector.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/config.h>
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/KERNEL/StandardTypes.h>
 
#include <string>
#include <vector>
 
namespace OpenMS
{
  class MSSpectrum;
 
  class OPENMS_DLLAPI CoIsolationDetector
  {
  public:
    struct OPENMS_DLLAPI CoIsolated
    {
      double mono_mz = 0.0; 
      int charge = 0;       
      double kl = 0.0;      
    };
 
    static const std::string META_MZ;
    static const std::string META_CHARGE;
 
    static double isotopeKL(const MSSpectrum& ms1, double mono_mz, int charge, double tol_da, Size n_isotopes = 4);
 
    static std::vector<CoIsolated> detect(const MSSpectrum& ms1, double window_lower, double window_upper,
                                          double selected_mz, int min_charge, int max_charge, double tol_da,
                                          double max_kl, Size max_n);
 
    static Size annotate(PeakMap& exp, int min_charge, int max_charge, double tolerance, bool tolerance_ppm,
                         double max_kl, Size max_n);
  };
} // namespace OpenMS