AccurateMassSearchResult Class Reference

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

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

Private Attributes
double	observed_mz_
	Stored information/results of DB query. More...
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 Function 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