35 #ifndef OPENMS_ANALYSIS_ID_METABOLITESPECTRALMATCHING_H 36 #define OPENMS_ANALYSIS_ID_METABOLITESPECTRALMATCHING_H 79 double getObservedPrecursorMass()
const;
80 void setObservedPrecursorMass(
const double&);
82 double getObservedPrecursorRT()
const;
83 void setObservedPrecursorRT(
const double&);
85 double getFoundPrecursorMass()
const;
86 void setFoundPrecursorMass(
const double&);
88 Int getFoundPrecursorCharge()
const;
89 void setFoundPrecursorCharge(
const Int&);
91 double getMatchingScore()
const;
92 void setMatchingScore(
const double&);
94 Size getObservedSpectrumIndex()
const;
95 void setObservedSpectrumIndex(
const Size&);
97 Size getMatchingSpectrumIndex()
const;
98 void setMatchingSpectrumIndex(
const Size&);
100 String getPrimaryIdentifier()
const;
101 void setPrimaryIdentifier(
const String&);
103 String getSecondaryIdentifier()
const;
104 void setSecondaryIdentifier(
const String&);
106 String getCommonName()
const;
107 void setCommonName(
const String&);
109 String getSumFormula()
const;
110 void setSumFormula(
const String&);
112 String getInchiString()
const;
113 void setInchiString(
const String&);
115 String getSMILESString()
const;
116 void setSMILESString(
const String&);
118 String getPrecursorAdduct()
const;
119 void setPrecursorAdduct(
const String&);
169 virtual void updateMembers_();
173 void exportMzTab_(
const std::vector<SpectralMatch>&,
MzTab&);
185 #endif // OPENMS_ANALYSIS_ID_METABOLITESPECTRALMATCHING_H A more convenient string class.
Definition: String.h:57
Definition: MetaboliteSpectralMatching.h:142
Int found_precursor_charge_
Definition: MetaboliteSpectralMatching.h:126
double found_precursor_mass_
Definition: MetaboliteSpectralMatching.h:125
Definition: MetaboliteSpectralMatching.h:64
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
String primary_id_
Definition: MetaboliteSpectralMatching.h:132
struct OpenMS::SpectralMatchScoreComparator SpectralMatchScoreGreater
double observed_precursor_mass_
Definition: MetaboliteSpectralMatching.h:123
The representation of a 1D spectrum.
Definition: MSSpectrum.h:67
String secondary_id_
Definition: MetaboliteSpectralMatching.h:133
Definition: MetaboliteSpectralMatching.h:55
double getMatchingScore() const
Size observed_spectrum_idx_
Definition: MetaboliteSpectralMatching.h:128
struct OpenMS::PrecursorMassComparator PrecursorMZLess
String inchi_string_
Definition: MetaboliteSpectralMatching.h:136
String precursor_adduct_
Definition: MetaboliteSpectralMatching.h:138
In-Memory representation of a mass spectrometry experiment.
Definition: MSExperiment.h:82
Size matching_spectrum_idx_
Definition: MetaboliteSpectralMatching.h:129
String common_name_
Definition: MetaboliteSpectralMatching.h:134
const std::vector< Precursor > & getPrecursors() const
returns a const reference to the precursors
double matching_score_
Definition: MetaboliteSpectralMatching.h:127
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:128
Base class for all classes that want to report their progress.
Definition: ProgressLogger.h:55
A base class for all classes handling default parameters.
Definition: DefaultParamHandler.h:92
double observed_precursor_rt_
Definition: MetaboliteSpectralMatching.h:124
int Int
Signed integer type.
Definition: Types.h:103
String smiles_string_
Definition: MetaboliteSpectralMatching.h:137
String sum_formula_
Definition: MetaboliteSpectralMatching.h:135
Data model of MzTab files. Please see the official MzTab specification at https://code.google.com/p/mztab/.
Definition: MzTab.h:700