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 2002-2020.
//
// This software is released under a three-clause BSD license:
//  * Redistributions of source code must retain the above copyright
//    notice, this list of conditions and the following disclaimer.
//  * Redistributions in binary form must reproduce the above copyright
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//    may be used to endorse or promote products derived from this software
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// For a full list of authors, refer to the file AUTHORS.
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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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_;
  };
}