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 2002-2023.
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// --------------------------------------------------------------------------
// $Maintainer: Chris Bielow $
// $Authors: Juliane Schmachtenberg $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/QC/QCBase.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 requirements() 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_;
  };
} // namespace OpenMS