SpectralMatch Class Reference

#include <OpenMS/ANALYSIS/ID/MetaboliteSpectralMatching.h>

Public Member Functions
	SpectralMatch ()
	Default constructor. More...
	~SpectralMatch ()
	Default destructor. More...
	SpectralMatch (const SpectralMatch &)
	Copy constructor. More...
SpectralMatch &	operator= (const SpectralMatch &)
	Assignment operator. More...
double	getObservedPrecursorMass () const
void	setObservedPrecursorMass (const double &)
double	getObservedPrecursorRT () const
void	setObservedPrecursorRT (const double &)
double	getFoundPrecursorMass () const
void	setFoundPrecursorMass (const double &)
Int	getFoundPrecursorCharge () const
void	setFoundPrecursorCharge (const Int &)
double	getMatchingScore () const
void	setMatchingScore (const double &)
Size	getObservedSpectrumIndex () const
void	setObservedSpectrumIndex (const Size &)
Size	getMatchingSpectrumIndex () const
void	setMatchingSpectrumIndex (const Size &)
String	getPrimaryIdentifier () const
void	setPrimaryIdentifier (const String &)
String	getSecondaryIdentifier () const
void	setSecondaryIdentifier (const String &)
String	getCommonName () const
void	setCommonName (const String &)
String	getSumFormula () const
void	setSumFormula (const String &)
String	getInchiString () const
void	setInchiString (const String &)
String	getSMILESString () const
void	setSMILESString (const String &)
String	getPrecursorAdduct () const
void	setPrecursorAdduct (const String &)

Private Attributes
double	observed_precursor_mass_
double	observed_precursor_rt_
double	found_precursor_mass_
Int	found_precursor_charge_
double	matching_score_
Size	observed_spectrum_idx_
Size	matching_spectrum_idx_
String	primary_id_
String	secondary_id_
String	common_name_
String	sum_formula_
String	inchi_string_
String	smiles_string_
String	precursor_adduct_

Constructor & Destructor Documentation

SpectralMatch() [1/2]

SpectralMatch

(

)

Default constructor.

~SpectralMatch()

~SpectralMatch

(

)

Default destructor.

SpectralMatch() [2/2]

SpectralMatch

(

const SpectralMatch &

)

Copy constructor.

Member Function Documentation

getCommonName()

String getCommonName

(

)

const

getFoundPrecursorCharge()

Int getFoundPrecursorCharge

(

)

const

getFoundPrecursorMass()

double getFoundPrecursorMass

(

)

const

getInchiString()

String getInchiString

(

)

const

getMatchingScore()

double getMatchingScore

(

)

const

Referenced by SpectralMatchScoreComparator::operator()().

getMatchingSpectrumIndex()

Size getMatchingSpectrumIndex

(

)

const

getObservedPrecursorMass()

double getObservedPrecursorMass

(

)

const

getObservedPrecursorRT()

double getObservedPrecursorRT

(

)

const

getObservedSpectrumIndex()

Size getObservedSpectrumIndex

(

)

const

getPrecursorAdduct()

String getPrecursorAdduct

(

)

const

getPrimaryIdentifier()

String getPrimaryIdentifier

(

)

const

getSecondaryIdentifier()

String getSecondaryIdentifier

(

)

const

getSMILESString()

String getSMILESString

(

)

const

getSumFormula()

String getSumFormula

(

)

const

operator=()

SpectralMatch& operator=

(

const SpectralMatch &

)

Assignment operator.

setCommonName()

void setCommonName

(

const String &

)

setFoundPrecursorCharge()

void setFoundPrecursorCharge

(

const Int &

)

setFoundPrecursorMass()

void setFoundPrecursorMass

(

const double &

)

setInchiString()

void setInchiString

(

const String &

)

setMatchingScore()

void setMatchingScore

(

const double &

)

setMatchingSpectrumIndex()

void setMatchingSpectrumIndex

(

const Size &

)

setObservedPrecursorMass()

void setObservedPrecursorMass

(

const double &

)

setObservedPrecursorRT()

void setObservedPrecursorRT

(

const double &

)

setObservedSpectrumIndex()

void setObservedSpectrumIndex

(

const Size &

)

setPrecursorAdduct()

void setPrecursorAdduct

(

const String &

)

setPrimaryIdentifier()

void setPrimaryIdentifier

(

const String &

)

setSecondaryIdentifier()

void setSecondaryIdentifier

(

const String &

)

setSMILESString()

void setSMILESString

(

const String &

)

setSumFormula()

void setSumFormula

(

const String &

)

Member Data Documentation

common_name_

String common_name_

private

found_precursor_charge_

Int found_precursor_charge_

private

found_precursor_mass_

double found_precursor_mass_

private

inchi_string_

String inchi_string_

private

matching_score_

double matching_score_

private

matching_spectrum_idx_

Size matching_spectrum_idx_

private

observed_precursor_mass_

double observed_precursor_mass_

private

observed_precursor_rt_

double observed_precursor_rt_

private

observed_spectrum_idx_

Size observed_spectrum_idx_

private

precursor_adduct_

String precursor_adduct_

private

primary_id_

String primary_id_

private

secondary_id_

String secondary_id_

private

smiles_string_

String smiles_string_

private

sum_formula_

String sum_formula_

private