OpenMS
IdentifiedCompound.h
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1 // Copyright (c) 2002-present, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
2 // SPDX-License-Identifier: BSD-3-Clause
3 //
4 // --------------------------------------------------------------------------
5 // $Maintainer: Hendrik Weisser $
6 // $Authors: Hendrik Weisser $
7 // --------------------------------------------------------------------------
8 
9 #pragma once
10 
13 
14 #include <boost/multi_index_container.hpp>
15 #include <boost/multi_index/ordered_index.hpp>
16 #include <boost/multi_index/member.hpp>
17 
18 namespace OpenMS
19 {
20  namespace IdentificationDataInternal
21  {
23  {
25 
27 
29 
31 
33 
35  const String& identifier,
37  const String& name = "", const String& smile = "",
38  const String& inchi = "", const AppliedProcessingSteps&
42  {
43  }
44 
45  IdentifiedCompound(const IdentifiedCompound& other) = default;
46  };
47 
48  // identified compounds indexed by their identifiers:
49  typedef boost::multi_index_container<
51  boost::multi_index::indexed_by<
52  boost::multi_index::ordered_unique<boost::multi_index::member<
56  }
57 }
Representation of an empirical formula.
Definition: EmpiricalFormula.h:59
A more convenient string class.
Definition: String.h:34
IteratorWrapper< IdentifiedCompounds::iterator > IdentifiedCompoundRef
Definition: IdentifiedCompound.h:55
boost::multi_index_container< AppliedProcessingStep, boost::multi_index::indexed_by< boost::multi_index::sequenced<>, boost::multi_index::ordered_unique< boost::multi_index::member< AppliedProcessingStep, std::optional< ProcessingStepRef >, &AppliedProcessingStep::processing_step_opt > > > > AppliedProcessingSteps
Definition: AppliedProcessingStep.h:107
boost::multi_index_container< IdentifiedCompound, boost::multi_index::indexed_by< boost::multi_index::ordered_unique< boost::multi_index::member< IdentifiedCompound, String, &IdentifiedCompound::identifier > > > > IdentifiedCompounds
Definition: IdentifiedCompound.h:54
Main OpenMS namespace.
Definition: openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19
String smile
Definition: IdentifiedCompound.h:30
IdentifiedCompound(const String &identifier, const EmpiricalFormula &formula=EmpiricalFormula(), const String &name="", const String &smile="", const String &inchi="", const AppliedProcessingSteps &steps_and_scores=AppliedProcessingSteps())
Definition: IdentifiedCompound.h:34
IdentifiedCompound(const IdentifiedCompound &other)=default
String name
Definition: IdentifiedCompound.h:28
String identifier
Definition: IdentifiedCompound.h:24
EmpiricalFormula formula
Definition: IdentifiedCompound.h:26
String inchi
Definition: IdentifiedCompound.h:32
Wrapper that adds operator< to iterators, so they can be used as (part of) keys in maps/sets or multi...
Definition: MetaData.h:20
Base class for ID data with scores and processing steps (and meta info)
Definition: ScoredProcessingResult.h:19
AppliedProcessingSteps steps_and_scores
Definition: ScoredProcessingResult.h:20