#include <OpenMS/ANALYSIS/TARGETED/TargetedExperimentHelper.h>

Inheritance diagram for Compound:

Public Member Functions
	Compound ()

	Compound (const Compound &rhs)

Compound &	operator= (const Compound &rhs)

bool	operator== (const Compound &rhs) const

void	setChargeState (int charge)
	Set the peptide charge state. More...

bool	hasCharge () const
	Whether compound has set charge state. More...

int	getChargeState () const
	Return the compound charge state. More...

Public Member Functions inherited from CVTermList
	CVTermList ()
	Defaults constructor. More...

	CVTermList (const CVTermList &rhs)
	Copy constructor. More...

virtual	~CVTermList ()
	Destructor. More...

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

void	setCVTerms (const std::vector< CVTerm > &terms)
	sets the CV terms More...

void	replaceCVTerm (const CVTerm &cv_term)
	replaces the specified CV term More...

void	replaceCVTerms (const std::vector< CVTerm > &cv_terms, const String &accession)
	replaces the specified CV terms using the given accession number More...

void	replaceCVTerms (const Map< String, std::vector< CVTerm > > &cv_term_map)
	replaces all cv terms with a map (can be obtained via getCVTerms) More...

void	consumeCVTerms (const Map< String, std::vector< CVTerm > > &cv_term_map)
	merges the given map into the member map, no duplicate checking More...

const Map< String, std::vector< CVTerm > > &	getCVTerms () const
	returns the accession string of the term More...

void	addCVTerm (const CVTerm &term)
	adds a CV term More...

bool	operator== (const CVTermList &cv_term_list) const
	equality operator More...

bool	operator!= (const CVTermList &cv_term_list) const
	inequality operator More...

bool	hasCVTerm (const String &accession) const
	checks whether the term has a value More...

bool	empty () const
	return true if no terms are available More...

Public Member Functions inherited from MetaInfoInterface
	MetaInfoInterface ()
	Constructor. More...

	MetaInfoInterface (const MetaInfoInterface &rhs)
	Copy constructor. More...

	~MetaInfoInterface ()
	Destructor. More...

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

const DataValue &	getMetaValue (UInt index) const
	Returns the value corresponding to an index (or 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	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	id

std::vector< RetentionTime >	rts

String	molecular_formula

String	smiles_string

double	theoretical_mass

Protected Attributes
int	charge_

bool	charge_set_

Protected Attributes inherited from CVTermList
Map< String, std::vector< CVTerm > >	cv_terms_

Protected Attributes inherited from MetaInfoInterface
MetaInfo *	meta_
	Pointer to the MetaInfo object (0 by default) More...

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 MetaInfoInterface
void	createIfNotExists_ ()
	Creates the MetaInfo object if it does not exist. More...