ParentMoleculeGroup.h

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// $Maintainer: Hendrik Weisser $
// $Authors: Hendrik Weisser $
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#pragma once
 
#include <OpenMS/METADATA/ID/ParentMolecule.h>
 
#include <boost/multi_index_container.hpp>
#include <boost/multi_index/ordered_index.hpp>
#include <boost/multi_index/member.hpp>
 
namespace OpenMS
{
  namespace IdentificationDataInternal
  {
    // @TODO: derive from MetaInfoInterface?
    struct ParentMoleculeGroup
    {
      std::map<ScoreTypeRef, double> scores;
      // @TODO: does this need a "leader" or some such?
      std::set<ParentMoleculeRef> parent_molecule_refs;
    };
 
    typedef boost::multi_index_container<
      ParentMoleculeGroup,
      boost::multi_index::indexed_by<
        boost::multi_index::ordered_unique<
        boost::multi_index::member<
          ParentMoleculeGroup, std::set<ParentMoleculeRef>,
          &ParentMoleculeGroup::parent_molecule_refs>>>
      > ParentMoleculeGroups;
    typedef IteratorWrapper<ParentMoleculeGroups::iterator> ParentGroupRef;
 
    struct ParentMoleculeGrouping: public ScoredProcessingResult
    {
      String label; // @TODO: use "label" as a uniqueness constraint?
      ParentMoleculeGroups groups;
    };
 
    typedef std::vector<ParentMoleculeGrouping> ParentMoleculeGroupings;
 
  }
}