TIC.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: Chris Bielow $
// $Authors: Tom Waschischeck $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/QC/QCBase.h>
 
namespace OpenMS
{
  class MzTabMetaData;
  class MSExperiment;
  class MSChromatogram;
 
  class OPENMS_DLLAPI TIC : public QCBase
  {
  public:
    TIC() = default;
 
    virtual ~TIC() = default;
 
    // stores TIC values calculated by compute function
    struct OPENMS_DLLAPI Result {
      std::vector<UInt> intensities; // TIC intensities
      std::vector<float> relative_intensities;
      std::vector<float> retention_times; // TIC RTs in seconds
      UInt area = 0;                      // Area under TIC
      UInt fall = 0;                      // MS1 signal fall (10x) count
      UInt jump = 0;                      // MS1 signal jump (10x) count
 
      bool operator==(const Result& rhs) const;
    };
 
 
    Result compute(const MSExperiment& exp, float bin_size = 0, UInt ms_level = 1);
 
    const String& getName() const override;
 
    const std::vector<MSChromatogram>& getResults() const;
 
    QCBase::Status requirements() const override;
 
    void addMetaDataMetricsToMzTab(MzTabMetaData& meta, std::vector<Result>& tics);
 
  private:
    const String name_ = "TIC";
  };
} // namespace OpenMS