OpenMS
SpectralMatch Class Reference

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

Collaboration diagram for SpectralMatch:
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Public Member Functions

 SpectralMatch ()
 Default constructor. More...
 
 ~SpectralMatch ()
 Default destructor. More...
 
 SpectralMatch (const SpectralMatch &)
 Copy constructor. More...
 
SpectralMatchoperator= (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 getObservedSpectrumNativeID () const
 
void setObservedSpectrumNativeID (const String &)
 
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 observed_spectrum_native_id_
 
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]

Default constructor.

◆ ~SpectralMatch()

Default destructor.

◆ SpectralMatch() [2/2]

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

◆ getMatchingSpectrumIndex()

Size getMatchingSpectrumIndex ( ) const

◆ getObservedPrecursorMass()

double getObservedPrecursorMass ( ) const

◆ getObservedPrecursorRT()

double getObservedPrecursorRT ( ) const

◆ getObservedSpectrumIndex()

Size getObservedSpectrumIndex ( ) const

◆ getObservedSpectrumNativeID()

String getObservedSpectrumNativeID ( ) 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 )

◆ setObservedSpectrumNativeID()

void setObservedSpectrumNativeID ( const String )

◆ 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

◆ observed_spectrum_native_id_

String observed_spectrum_native_id_
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