IdentifiedCompound.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: Hendrik Weisser $
// $Authors: Hendrik Weisser $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/METADATA/ID/IDDataContainer.h>
 
#include <OpenMS/METADATA/ID/ScoredProcessingResult.h>
#include <OpenMS/CHEMISTRY/EmpiricalFormula.h>
 
 
namespace OpenMS
{
  namespace IdentificationDataInternal
  {
    struct IdentifiedCompound: public ScoredProcessingResult
    {
      std::string identifier;
 
      EmpiricalFormula formula;
 
      std::string name;
 
      std::string smile;
 
      std::string inchi;
 
      explicit IdentifiedCompound(
        const std::string& identifier,
        const EmpiricalFormula& formula = EmpiricalFormula(),
        const std::string& name = "", const std::string& smile = "",
        const std::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:
    using IdentifiedCompounds = IDDataContainer<IdentifiedCompound, std::string, std::string, &IdentifiedCompound::identifier>;
    typedef IteratorWrapper<IdentifiedCompounds::iterator> IdentifiedCompoundRef;
  }
}