OpenMS  2.5.0
Public Member Functions | Private Attributes | Friends | List of all members
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...
 
AccurateMassSearchResultoperator= (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< doublegetIndividualIntensities () 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 StringgetFoundAdduct () const
 
void setFoundAdduct (const String &)
 
const StringgetFormulaString () 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< doubleindividual_intensities_
 
Size matching_index_
 
Size source_feature_index_
 
String found_adduct_
 
String empirical_formula_
 
std::vector< Stringmatching_hmdb_ids_
 
std::vector< doublemass_trace_intensities_
 
double isotopes_sim_score_
 

Friends

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

Constructor & Destructor Documentation

◆ AccurateMassSearchResult() [1/2]

Default constructor.

◆ ~AccurateMassSearchResult()

Default destructor.

◆ AccurateMassSearchResult() [2/2]

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=()

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