MzCalibration.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2022.
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// --------------------------------------------------------------------------
// $Maintainer: Chris Bielow $
// $Authors: Juliane Schmachtenberg $
// --------------------------------------------------------------------------

#pragma once

#include <OpenMS/QC/QCBase.h>

#include <OpenMS/DATASTRUCTURES/String.h>

namespace OpenMS
{
  class FeatureMap;
  class MSExperiment;
  class PeptideIdentification;

  class OPENMS_DLLAPI MzCalibration : public QCBase
  {
    public:
      MzCalibration();

      virtual ~MzCalibration() = default;

      void compute(FeatureMap& features, const MSExperiment& exp, const QCBase::SpectraMap& map_to_spectrum);

      Status requires() const override;

      const String& getName() const override;

    private:
      void addMzMetaValues_(PeptideIdentification& peptide_ID, const MSExperiment& exp, const QCBase::SpectraMap& map_to_spectrum);

      double mz_raw_;
      double mz_ref_;
      bool no_mzml_;
  };
}