AccurateMassSearchResult Class Reference

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

Collaboration diagram for AccurateMassSearchResult:

Public Member Functions
	AccurateMassSearchResult ()
	Default constructor.
	~AccurateMassSearchResult ()
	Default destructor.
	AccurateMassSearchResult (const AccurateMassSearchResult &)
	copy constructor
AccurateMassSearchResult &	operator= (const AccurateMassSearchResult &)
	assignment operator
double	getObservedMZ () const
	get the m/z of the small molecule + adduct
void	setObservedMZ (const double &)
	set the m/z of the small molecule + adduct
double	getCalculatedMZ () const
	get the theoretical m/z of the small molecule + adduct
void	setCalculatedMZ (const double &)
	set the theoretical m/z of the small molecule + adduct
double	getQueryMass () const
	get the mass used to query the database (uncharged small molecule)
void	setQueryMass (const double &)
	set the mass used to query the database (uncharged small molecule)
double	getFoundMass () const
	get the mass returned by the query (uncharged small molecule)
void	setFoundMass (const double &)
	set the mass returned by the query (uncharged small molecule)
Int	getCharge () const
	get the charge
void	setCharge (const Int &)
	set the charge
double	getMZErrorPPM () const
	get the error between observed and theoretical m/z in ppm
void	setMZErrorPPM (const double)
	set the error between observed and theoretical m/z in ppm
double	getObservedRT () const
	get the observed rt
void	setObservedRT (const double &rt)
	set the observed rt
double	getObservedIntensity () const
	get the observed intensity
void	setObservedIntensity (const double &)
	set the observed intensity
std::vector< double >	getIndividualIntensities () const
	get the observed intensities
void	setIndividualIntensities (const std::vector< double > &)
	set the observed intensities
Size	getMatchingIndex () const
void	setMatchingIndex (const Size &)
Size	getSourceFeatureIndex () const
void	setSourceFeatureIndex (const Size &)
const String &	getFoundAdduct () const
void	setFoundAdduct (const String &)
const String &	getFormulaString () const
void	setEmpiricalFormula (const String &)
const std::vector< String > &	getMatchingHMDBids () const
void	setMatchingHMDBids (const std::vector< String > &)
const std::vector< double > &	getMasstraceIntensities () const
	return trace intensities of the underlying feature;
void	setMasstraceIntensities (const std::vector< double > &)
double	getIsotopesSimScore () const
void	setIsotopesSimScore (const double &)

Private Attributes
double	observed_mz_
	Stored information/results of DB query.
double	theoretical_mz_
double	searched_mass_
double	db_mass_
Int	charge_
double	mz_error_ppm_
double	observed_rt_
double	observed_intensity_
std::vector< double >	individual_intensities_
Size	matching_index_
Size	source_feature_index_
String	found_adduct_
String	empirical_formula_
std::vector< String >	matching_hmdb_ids_
std::vector< double >	mass_trace_intensities_
double	isotopes_sim_score_

Friends
std::ostream &	operator<< (std::ostream &os, const AccurateMassSearchResult &amsr)

Constructor & Destructor Documentation

AccurateMassSearchResult() [1/2]

AccurateMassSearchResult

(

)

Default constructor.

~AccurateMassSearchResult()

~AccurateMassSearchResult

(

)

Default destructor.

AccurateMassSearchResult() [2/2]

AccurateMassSearchResult

(

const AccurateMassSearchResult &

)

copy constructor

Member Function Documentation

getCalculatedMZ()

double getCalculatedMZ

(

)

const

get the theoretical m/z of the small molecule + adduct

getCharge()

Int getCharge

(

)

const

get the charge

getFormulaString()

const String & getFormulaString

(

)

const

getFoundAdduct()

const String & getFoundAdduct

(

)

const

getFoundMass()

double getFoundMass

(

)

const

get the mass returned by the query (uncharged small molecule)

getIndividualIntensities()

std::vector< double > getIndividualIntensities

(

)

const

get the observed intensities

getIsotopesSimScore()

double getIsotopesSimScore

(

)

const

getMasstraceIntensities()

const std::vector< double > & getMasstraceIntensities

(

)

const

return trace intensities of the underlying feature;

getMatchingHMDBids()

const std::vector< String > & getMatchingHMDBids

(

)

const

getMatchingIndex()

Size getMatchingIndex

(

)

const

getMZErrorPPM()

double getMZErrorPPM

(

)

const

get the error between observed and theoretical m/z in ppm

getObservedIntensity()

double getObservedIntensity

(

)

const

get the observed intensity

getObservedMZ()

double getObservedMZ

(

)

const

get the m/z of the small molecule + adduct

getObservedRT()

double getObservedRT

(

)

const

get the observed rt

getQueryMass()

double getQueryMass

(

)

const

get the mass used to query the database (uncharged small molecule)

getSourceFeatureIndex()

Size getSourceFeatureIndex

(

)

const

operator=()

AccurateMassSearchResult & operator=

(

const AccurateMassSearchResult &

)

assignment operator

setCalculatedMZ()

void setCalculatedMZ

(

const double &

)

set the theoretical m/z of the small molecule + adduct

setCharge()

void setCharge

(

const Int &

)

set the charge

setEmpiricalFormula()

void setEmpiricalFormula

(

const String &

)

setFoundAdduct()

void setFoundAdduct

(

const String &

)

setFoundMass()

void setFoundMass

(

const double &

)

set the mass returned by the query (uncharged small molecule)

setIndividualIntensities()

void setIndividualIntensities

(

const std::vector< double > &

)

set the observed intensities

setIsotopesSimScore()

void setIsotopesSimScore

(

const double &

)

setMasstraceIntensities()

void setMasstraceIntensities

(

const std::vector< double > &

)

setMatchingHMDBids()

void setMatchingHMDBids

(

const std::vector< String > &

)

setMatchingIndex()

void setMatchingIndex

(

const Size &

)

setMZErrorPPM()

void setMZErrorPPM

(

const double

)

set the error between observed and theoretical m/z in ppm

setObservedIntensity()

void setObservedIntensity

(

const double &

)

set the observed intensity

setObservedMZ()

void setObservedMZ

(

const double &

)

set the m/z of the small molecule + adduct

setObservedRT()

void setObservedRT

(

const double &

rt

)

set the observed rt

setQueryMass()

void setQueryMass

(

const double &

)

set the mass used to query the database (uncharged small molecule)

setSourceFeatureIndex()

void setSourceFeatureIndex

(

const Size &

)

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream &  os, const AccurateMassSearchResult &  amsr  )

friend

Member Data Documentation

charge_

Int charge_

private

db_mass_

double db_mass_

private

empirical_formula_

String empirical_formula_

private

found_adduct_

String found_adduct_

private

individual_intensities_

std::vector<double> individual_intensities_

private

isotopes_sim_score_

double isotopes_sim_score_

private

mass_trace_intensities_

std::vector<double> mass_trace_intensities_

private

matching_hmdb_ids_

std::vector<String> matching_hmdb_ids_

private

matching_index_

Size matching_index_

private

mz_error_ppm_

double mz_error_ppm_

private

observed_intensity_

double observed_intensity_

private

observed_mz_

double observed_mz_

private

Stored information/results of DB query.

observed_rt_

double observed_rt_

private

searched_mass_

double searched_mass_

private

source_feature_index_

Size source_feature_index_

private

theoretical_mz_

double theoretical_mz_

private