IdentifiedMolecule.h

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// Copyright (c) 2002-2023, The OpenMS Team -- 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/MetaData.h>
#include <OpenMS/METADATA/ID/IdentifiedCompound.h>
#include <OpenMS/METADATA/ID/IdentifiedSequence.h>
#include <OpenMS/CHEMISTRY/EmpiricalFormula.h>
 
#include <variant>
 
namespace OpenMS
{
  namespace IdentificationDataInternal
  {
    typedef std::variant<IdentifiedPeptideRef, IdentifiedCompoundRef,
                           IdentifiedOligoRef> RefVariant;
 
    struct OPENMS_DLLAPI IdentifiedMolecule: public RefVariant
    {
      IdentifiedMolecule() = default;
 
      IdentifiedMolecule(IdentifiedPeptideRef ref): RefVariant(ref) {};
      IdentifiedMolecule(IdentifiedCompoundRef ref): RefVariant(ref) {};
      IdentifiedMolecule(IdentifiedOligoRef ref): RefVariant(ref) {};
 
      IdentifiedMolecule(const IdentifiedMolecule&) = default;
 
      MoleculeType getMoleculeType() const;
 
      IdentifiedPeptideRef getIdentifiedPeptideRef() const;
 
      IdentifiedCompoundRef getIdentifiedCompoundRef() const;
 
      IdentifiedOligoRef getIdentifiedOligoRef() const;
 
      String toString() const;
 
      EmpiricalFormula getFormula(Size fragment_type = 0, Int charge = 0) const;
    };
 
    OPENMS_DLLAPI bool operator==(const IdentifiedMolecule& a, const IdentifiedMolecule& b);
 
    OPENMS_DLLAPI bool operator!=(const IdentifiedMolecule& a, const IdentifiedMolecule& b);
 
    OPENMS_DLLAPI bool operator<(const IdentifiedMolecule& a, const IdentifiedMolecule& b);
 
  }
}