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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...
 
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 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

Default constructor.

Default destructor.

Copy constructor.

Member Function Documentation

String getCommonName ( ) const
Int getFoundPrecursorCharge ( ) const
double getFoundPrecursorMass ( ) const
String getInchiString ( ) const
double getMatchingScore ( ) const
Size getMatchingSpectrumIndex ( ) const
double getObservedPrecursorMass ( ) const
double getObservedPrecursorRT ( ) const
Size getObservedSpectrumIndex ( ) const
String getPrecursorAdduct ( ) const
String getPrimaryIdentifier ( ) const
String getSecondaryIdentifier ( ) const
String getSMILESString ( ) const
String getSumFormula ( ) const
SpectralMatch& operator= ( const SpectralMatch )

Assignment operator.

void setCommonName ( const String )
void setFoundPrecursorCharge ( const Int )
void setFoundPrecursorMass ( const double )
void setInchiString ( const String )
void setMatchingScore ( const double )
void setMatchingSpectrumIndex ( const Size )
void setObservedPrecursorMass ( const double )
void setObservedPrecursorRT ( const double )
void setObservedSpectrumIndex ( const Size )
void setPrecursorAdduct ( const String )
void setPrimaryIdentifier ( const String )
void setSecondaryIdentifier ( const String )
void setSMILESString ( const String )
void setSumFormula ( const String )

Member Data Documentation

String common_name_
private
Int found_precursor_charge_
private
double found_precursor_mass_
private
String inchi_string_
private
double matching_score_
private
Size matching_spectrum_idx_
private
double observed_precursor_mass_
private
double observed_precursor_rt_
private
Size observed_spectrum_idx_
private
String precursor_adduct_
private
String primary_id_
private
String secondary_id_
private
String smiles_string_
private
String sum_formula_
private

OpenMS / TOPP release 2.0.0 Documentation generated on Fri May 29 2015 17:20:44 using doxygen 1.8.9.1