| OpenMS 2.5.0

IdentifiedCompound.h
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31 // $Maintainer: Hendrik Weisser $
32 // $Authors: Hendrik Weisser $
33 // --------------------------------------------------------------------------
34
35 #pragma once
36
37 #include <OpenMS/METADATA/ID/ScoredProcessingResult.h>
38
39 #include <boost/multi_index_container.hpp>
40 #include <boost/multi_index/ordered_index.hpp>
41 #include <boost/multi_index/member.hpp>
42
43 namespace OpenMS
44 {
45 namespace IdentificationDataInternal
46 {
47 struct IdentifiedCompound: public ScoredProcessingResult
48 {
49 String identifier;
50
51 EmpiricalFormula formula;
52
53 String name;
54
55 String smile;
56
57 String inchi;
58
59 explicit IdentifiedCompound(
60 const String& identifier,
61 const EmpiricalFormula& formula = EmpiricalFormula(),
62 const String& name = "", const String& smile = "",
63 const String& inchi = "", const AppliedProcessingSteps&
64 steps_and_scores = AppliedProcessingSteps()):
65 ScoredProcessingResult(steps_and_scores), identifier(identifier),
66 formula(formula), name(name), smile(smile), inchi(inchi)
67 {
68 }
69
70 IdentifiedCompound(const IdentifiedCompound& other) = default;
71 };
72
73 // identified compounds indexed by their identifiers:
74 typedef boost::multi_index_container<
75 IdentifiedCompound,
76 boost::multi_index::indexed_by<
77 boost::multi_index::ordered_unique<boost::multi_index::member<
78 IdentifiedCompound, String, &IdentifiedCompound::identifier>>>
79 > IdentifiedCompounds;
80 typedef IteratorWrapper<IdentifiedCompounds::iterator> IdentifiedCompoundRef;
81 }
82 }
OpenMS::IdentificationDataInternal::IdentifiedCompound::formula
EmpiricalFormula formula
Definition: IdentifiedCompound.h:51
OpenMS::IdentificationDataInternal::IdentifiedCompound
Definition: IdentifiedCompound.h:47
OpenMS::String
A more convenient string class.
Definition: String.h:58
ScoredProcessingResult.h
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:43
OpenMS::IdentificationDataInternal::IdentifiedCompound::smile
String smile
Definition: IdentifiedCompound.h:55
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, boost::optional< ProcessingStepRef >, &AppliedProcessingStep::processing_step_opt > > > > AppliedProcessingSteps
Definition: AppliedProcessingStep.h:116
OpenMS::IdentificationDataInternal::ScoredProcessingResult
Base class for ID data with scores and processing steps (and meta info)
Definition: ScoredProcessingResult.h:44
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::IdentificationDataInternal::ScoredProcessingResult::steps_and_scores
AppliedProcessingSteps steps_and_scores
Definition: ScoredProcessingResult.h:46
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:59
OpenMS::EmpiricalFormula
Representation of an empirical formula.
Definition: EmpiricalFormula.h:82
OpenMS::IdentificationDataInternal::IdentifiedCompound::name
String name
Definition: IdentifiedCompound.h:53
OpenMS::IdentificationDataInternal::IdentifiedCompoundRef
IteratorWrapper< IdentifiedCompounds::iterator > IdentifiedCompoundRef
Definition: IdentifiedCompound.h:80
OpenMS::IdentificationDataInternal::IdentifiedCompound::inchi
String inchi
Definition: IdentifiedCompound.h:57
OpenMS::IdentificationDataInternal::IdentifiedCompound::identifier
String identifier
Definition: IdentifiedCompound.h:49
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:79