IdentifiedCompound.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2023.
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// $Maintainer: Hendrik Weisser $
// $Authors: Hendrik Weisser $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/METADATA/ID/ScoredProcessingResult.h>
#include <OpenMS/CHEMISTRY/EmpiricalFormula.h>
 
#include <boost/multi_index_container.hpp>
#include <boost/multi_index/ordered_index.hpp>
#include <boost/multi_index/member.hpp>
 
namespace OpenMS
{
  namespace IdentificationDataInternal
  {
    struct IdentifiedCompound: public ScoredProcessingResult
    {
      String identifier;
 
      EmpiricalFormula formula;
 
      String name;
 
      String smile;
 
      String inchi;
 
      explicit IdentifiedCompound(
        const String& identifier,
        const EmpiricalFormula& formula = EmpiricalFormula(),
        const String& name = "", const String& smile = "",
        const String& inchi = "", const AppliedProcessingSteps&
        steps_and_scores = AppliedProcessingSteps()):
        ScoredProcessingResult(steps_and_scores), identifier(identifier),
        formula(formula), name(name), smile(smile), inchi(inchi)
      {
      }
 
      IdentifiedCompound(const IdentifiedCompound& other) = default;
    };
 
    // identified compounds indexed by their identifiers:
    typedef boost::multi_index_container<
      IdentifiedCompound,
      boost::multi_index::indexed_by<
        boost::multi_index::ordered_unique<boost::multi_index::member<
          IdentifiedCompound, String, &IdentifiedCompound::identifier>>>
      > IdentifiedCompounds;
    typedef IteratorWrapper<IdentifiedCompounds::iterator> IdentifiedCompoundRef;
  }
}