OpenMS  3.0.0
IdentifiedCompound.h
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34 
35 #pragma once
36 
39 
40 #include <boost/multi_index_container.hpp>
41 #include <boost/multi_index/ordered_index.hpp>
42 #include <boost/multi_index/member.hpp>
43 
44 namespace OpenMS
45 {
46  namespace IdentificationDataInternal
47  {
49  {
51 
53 
55 
57 
59 
61  const String& identifier,
63  const String& name = "", const String& smile = "",
64  const String& inchi = "", const AppliedProcessingSteps&
68  {
69  }
70 
71  IdentifiedCompound(const IdentifiedCompound& other) = default;
72  };
73 
74  // identified compounds indexed by their identifiers:
75  typedef boost::multi_index_container<
76  IdentifiedCompound,
77  boost::multi_index::indexed_by<
78  boost::multi_index::ordered_unique<boost::multi_index::member<
79  IdentifiedCompound, String, &IdentifiedCompound::identifier>>>
82  }
83 }
OpenMS::IdentificationDataInternal::IdentifiedCompound::identifier
String identifier
Definition: IdentifiedCompound.h:50
OpenMS::IdentificationDataInternal::IdentifiedCompound::smile
String smile
Definition: IdentifiedCompound.h:56
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::IdentificationDataInternal::ScoredProcessingResult::steps_and_scores
AppliedProcessingSteps steps_and_scores
Definition: ScoredProcessingResult.h:46
OpenMS::IdentificationDataInternal::AppliedProcessingSteps
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:133
OpenMS::IdentificationDataInternal::IdentifiedCompound::inchi
String inchi
Definition: IdentifiedCompound.h:58
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::IdentificationDataInternal::IdentifiedCompound::name
String name
Definition: IdentifiedCompound.h:54
OpenMS::IdentificationDataInternal::IteratorWrapper
Wrapper that adds operator< to iterators, so they can be used as (part of) keys in maps/sets or multi...
Definition: MetaData.h:45
ScoredProcessingResult.h
OpenMS::IdentificationDataInternal::IdentifiedCompound::formula
EmpiricalFormula formula
Definition: IdentifiedCompound.h:52
EmpiricalFormula.h
OpenMS::IdentificationDataInternal::ScoredProcessingResult
Base class for ID data with scores and processing steps (and meta info)
Definition: ScoredProcessingResult.h:44
OpenMS::EmpiricalFormula
Representation of an empirical formula.
Definition: EmpiricalFormula.h:84
OpenMS::IdentificationDataInternal::IdentifiedCompound::IdentifiedCompound
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:60
OpenMS::IdentificationDataInternal::IdentifiedCompounds
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:80
OpenMS::IdentificationDataInternal::IdentifiedCompound
Definition: IdentifiedCompound.h:48
OpenMS::IdentificationDataInternal::IdentifiedCompoundRef
IteratorWrapper< IdentifiedCompounds::iterator > IdentifiedCompoundRef
Definition: IdentifiedCompound.h:81