| OpenMS 2.5.0

Public Member Functions | Private Attributes | List of all members
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