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

Inheritance diagram for IdentifiedCompound:

Collaboration diagram for IdentifiedCompound:

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...

ScoredProcessingResult &	merge (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...

MetaInfoInterface &	operator= (const MetaInfoInterface &rhs)
	Assignment operator. More...

MetaInfoInterface &	operator= (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 DataValue &	getMetaValue (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 DataValue &	getMetaValue (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 MetaInfoRegistry &	metaRegistry ()
	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
MetaInfo *	meta_
	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

EmpiricalFormula formula

◆ identifier

String identifier

◆ inchi

String inchi

◆ name

String name

◆ smile

String smile

Public Member Functions

Public Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ IdentifiedCompound() [1/2]

◆ IdentifiedCompound() [2/2]

Member Data Documentation

◆ formula

◆ identifier

◆ inchi

◆ name

◆ smile