OpenMS
IdentifiedCompound Struct Reference

#include <OpenMS/METADATA/ID/IdentifiedCompound.h>

Inheritance diagram for IdentifiedCompound:
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Collaboration diagram for IdentifiedCompound:
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Public Member Functions

 IdentifiedCompound (const String &identifier, const EmpiricalFormula &formula=EmpiricalFormula(), const String &name="", const String &smile="", const String &inchi="", const AppliedProcessingSteps &steps_and_scores=AppliedProcessingSteps())
 
 IdentifiedCompound (const IdentifiedCompound &other)=default
 
- Public Member Functions inherited from ScoredProcessingResult
AppliedProcessingSteps::nth_index< 1 >::type & getStepsAndScoresByStep ()
 Return the applied processing steps (incl. scores) as a set ordered by processing step reference (option) More...
 
const AppliedProcessingSteps::nth_index< 1 >::type & getStepsAndScoresByStep () const
 Return the applied processing steps (incl. scores) as a set ordered by processing step reference (option) - const variant. More...
 
void addProcessingStep (const AppliedProcessingStep &step)
 Add an applied processing step. More...
 
void addProcessingStep (ProcessingStepRef step_ref, const std::map< ScoreTypeRef, double > &scores=std::map< ScoreTypeRef, double >())
 Add a processing step (and associated scores, if any) More...
 
void addScore (ScoreTypeRef score_type, double score, const std::optional< ProcessingStepRef > &processing_step_opt=std::nullopt)
 Add a score (possibly connected to a processing step) More...
 
ScoredProcessingResultmerge (const ScoredProcessingResult &other)
 Merge in data from another object. More...
 
std::pair< double, bool > getScore (ScoreTypeRef score_ref) const
 Look up a score by score type. More...
 
std::pair< double, bool > getScore (ScoreTypeRef score_ref, std::optional< ProcessingStepRef > processing_step_opt) const
 Look up a score by score type and processing step. More...
 
std::tuple< double, std::optional< ProcessingStepRef >, bool > getScoreAndStep (ScoreTypeRef score_ref) const
 Look up a score and associated processing step by score type. More...
 
std::tuple< double, std::optional< ScoreTypeRef >, bool > getMostRecentScore () const
 Get the (primary) score from the most recent processing step. More...
 
Size getNumberOfScores () const
 Return the number of scores associated with this result. More...
 
- Public Member Functions inherited from MetaInfoInterface
 MetaInfoInterface ()
 Constructor. More...
 
 MetaInfoInterface (const MetaInfoInterface &rhs)
 Copy constructor. More...
 
 MetaInfoInterface (MetaInfoInterface &&) noexcept
 Move constructor. More...
 
 ~MetaInfoInterface ()
 Destructor. More...
 
MetaInfoInterfaceoperator= (const MetaInfoInterface &rhs)
 Assignment operator. More...
 
MetaInfoInterfaceoperator= (MetaInfoInterface &&) noexcept
 Move assignment operator. More...
 
void swap (MetaInfoInterface &rhs)
 Swap contents. More...
 
bool operator== (const MetaInfoInterface &rhs) const
 Equality operator. More...
 
bool operator!= (const MetaInfoInterface &rhs) const
 Equality operator. More...
 
const DataValuegetMetaValue (const String &name) const
 Returns the value corresponding to a string, or DataValue::EMPTY if not found. More...
 
DataValue getMetaValue (const String &name, const DataValue &default_value) const
 Returns the value corresponding to a string, or a default value (e.g.: DataValue::EMPTY) if not found
More...
 
const DataValuegetMetaValue (UInt index) const
 Returns the value corresponding to the index, or DataValue::EMPTY if not found. More...
 
DataValue getMetaValue (UInt index, const DataValue &default_value) const
 Returns the value corresponding to the index, or a default value (e.g.: DataValue::EMPTY) if not found
More...
 
bool metaValueExists (const String &name) const
 Returns whether an entry with the given name exists. More...
 
bool metaValueExists (UInt index) const
 Returns whether an entry with the given index exists. More...
 
void setMetaValue (const String &name, const DataValue &value)
 Sets the DataValue corresponding to a name. More...
 
void setMetaValue (UInt index, const DataValue &value)
 Sets the DataValue corresponding to an index. More...
 
void removeMetaValue (const String &name)
 Removes the DataValue corresponding to name if it exists. More...
 
void removeMetaValue (UInt index)
 Removes the DataValue corresponding to index if it exists. More...
 
void addMetaValues (const MetaInfoInterface &from)
 function to copy all meta values from one object to this one More...
 
void getKeys (std::vector< String > &keys) const
 Fills the given vector with a list of all keys for which a value is set. More...
 
void getKeys (std::vector< UInt > &keys) const
 Fills the given vector with a list of all keys for which a value is set. More...
 
bool isMetaEmpty () const
 Returns if the MetaInfo is empty. More...
 
void clearMetaInfo ()
 Removes all meta values. More...
 

Public Attributes

String identifier
 
EmpiricalFormula formula
 
String name
 
String smile
 
String inchi
 
- Public Attributes inherited from ScoredProcessingResult
AppliedProcessingSteps steps_and_scores
 

Additional Inherited Members

- Static Public Member Functions inherited from MetaInfoInterface
static MetaInfoRegistrymetaRegistry ()
 Returns a reference to the MetaInfoRegistry. More...
 
- Protected Member Functions inherited from ScoredProcessingResult
 ScoredProcessingResult (const AppliedProcessingSteps &steps_and_scores=AppliedProcessingSteps())
 Constructor. More...
 
 ScoredProcessingResult (const ScoredProcessingResult &)=default
 Copy c'tor. More...
 
- Protected Member Functions inherited from MetaInfoInterface
void createIfNotExists_ ()
 Creates the MetaInfo object if it does not exist. More...
 
- Protected Attributes inherited from MetaInfoInterface
MetaInfometa_
 Pointer to the MetaInfo object (0 by default) More...
 

Constructor & Destructor Documentation

◆ IdentifiedCompound() [1/2]

IdentifiedCompound ( const String identifier,
const EmpiricalFormula formula = EmpiricalFormula(),
const String name = "",
const String smile = "",
const String inchi = "",
const AppliedProcessingSteps steps_and_scores = AppliedProcessingSteps() 
)
inlineexplicit

◆ IdentifiedCompound() [2/2]

IdentifiedCompound ( const IdentifiedCompound other)
default

Member Data Documentation

◆ formula

◆ identifier

String identifier

◆ inchi

String inchi

◆ name

String name

◆ smile

String smile