| 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...
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