QCBase.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.
//
// This software is released under a three-clause BSD license:
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//  * Redistributions in binary form must reproduce the above copyright
//    notice, this list of conditions and the following disclaimer in the
//    documentation and/or other materials provided with the distribution.
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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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// --------------------------------------------------------------------------
// $Maintainer: Chris Bielow $
// $Authors: Chris Bielow, Tom Waschischeck $
// --------------------------------------------------------------------------

#pragma once

#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/FlagSet.h>
#include <OpenMS/DATASTRUCTURES/String.h>

#include <algorithm>
#include <map>

namespace OpenMS
{
  class MSExperiment;
  class ConsensusMap;

  class OPENMS_DLLAPI QCBase
  {
  public:
    enum class Requires 
      : UInt64 // 64 bit unsigned type for bitwise and/or operations (see below)
    {
      NOTHING,      //< default, does not require anything
      RAWMZML,      //< mzML file is required
      POSTFDRFEAT,  //< Features with FDR-filtered pepIDs
      PREFDRFEAT,   //< Features with unfiltered pepIDs
      CONTAMINANTS, //< Contaminant Database
      TRAFOALIGN,   //< transformationXMLs for RT-alignment
      ID,           //< idXML with protein IDs
      SIZE_OF_REQUIRES
    };
    static const std::string names_of_requires[];

    enum class ToleranceUnit
    {
      AUTO,
      PPM,
      DA,
      SIZE_OF_TOLERANCEUNIT
    };
    static const std::string names_of_toleranceUnit[];


    class OPENMS_DLLAPI SpectraMap
    {
    public:
      SpectraMap() = default;

      explicit SpectraMap(const MSExperiment& exp);

      ~SpectraMap() = default;

      void calculateMap(const MSExperiment& exp);

      UInt64 at(const String& identifier) const;

      void clear();
      
      bool empty() const;
      
      Size size() const;

    private:
      std::map<String, UInt64> nativeid_to_index_; //< nativeID to index
    };

    using Status = FlagSet<Requires>;
    

    virtual const String& getName() const = 0;
    
    virtual Status requires() const = 0;


    bool isRunnable(const Status& s) const;

    static bool isLabeledExperiment(const ConsensusMap& cm);

    template <typename MAP>
    static bool hasPepID(const MAP& fmap)
    {
      if (!fmap.getUnassignedPeptideIdentifications().empty()) return true;

      return std::any_of(fmap.cbegin(), fmap.cend(), [](const auto& f) 
              { return !f.getPeptideIdentifications().empty();});
    }
  };
}