35 #ifndef OPENMS_TRANSFORMATIONS_FEATUREFINDER_FEATUREFINDERALGORITHMPICKEDHELPERSTRUCTS_H 36 #define OPENMS_TRANSFORMATIONS_FEATUREFINDER_FEATUREFINDERALGORITHMPICKEDHELPERSTRUCTS_H 91 std::vector<std::pair<double, const Peak1D*> >
peaks;
100 double getAvgMZ()
const;
103 bool isValid()
const;
111 private std::vector<MassTrace>
118 using privvec::reserve;
119 using privvec::push_back;
120 using privvec::operator[];
122 using privvec::clear;
123 using privvec::begin;
132 Size getPeakCount()
const;
135 bool isValid(
double seed_mz,
double trace_tolerance);
142 Size getTheoreticalmaxPosition()
const;
145 void updateBaseline();
152 std::pair<double, double> getRTBounds()
const;
163 void computeIntensityProfile(std::list<std::pair<double, double> >& intensity_profile)
const;
217 #endif // #ifndef OPENMS_TRANSFORMATIONS_FEATUREFINDER_FEATUREFINDERALGORITHMPICKEDHELPERSTRUCTS_H
double max_rt
RT of maximum peak.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:85
Size spectrum
Spectrum index.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:66
Size max_trace
Maximum intensity trace.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:166
std::vector< double > intensity
Vector of intensity contributions.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:177
Helper struct for a collection of mass traces used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:110
Wrapper struct for all the classes needed by the FeatureFinderAlgorithmPicked and the associated clas...
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:57
Size optional_begin
Number of optional peaks at the beginning of the pattern.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:179
Helper structure for a theoretical isotope pattern used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:174
double baseline
Estimated baseline in the region of the feature (used for the fit)
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:168
std::vector< double > intensity
Peak intensity (0 if peak index is -1 or -2)
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:201
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
A 2-dimensional hull representation in [counter]clockwise direction - depending on axis labelling...
Definition: ConvexHull2D.h:73
bool operator<(const MultiplexDeltaMasses &dm1, const MultiplexDeltaMasses &dm2)
std::vector< std::pair< double, const Peak1D * > > peaks
Contained peaks (pair of RT and pointer to peak)
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:91
TheoreticalIsotopePattern theoretical_pattern
Theoretical isotope pattern.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:207
privvec::iterator iterator
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:125
std::vector< Size > spectrum
Spectrum index (undefined if peak index is -1 or -2)
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:199
float intensity
Intensity.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:70
std::vector< double > mz_score
m/z score of peak (0 if peak index is -1 or -2)
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:203
const Peak1D * max_peak
Maximum peak pointer.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:83
std::vector< MassTrace > privvec
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:113
double theoretical_int
Theoretical intensity value (scaled to [0,1])
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:88
A 1-dimensional raw data point or peak.
Definition: Peak1D.h:55
Helper structure for a found isotope pattern used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:194
std::vector< double > theoretical_mz
Theoretical m/z value of the isotope peak.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:205
privvec::const_iterator const_iterator
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:126
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:128
Size optional_end
Number of optional peaks at the end of the pattern.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:181
Size trimmed_left
The number of isotopes trimmed on the left side. This is needed to reconstruct the monoisotopic peak...
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:185
double max
The maximum intensity contribution before scaling the pattern to 1.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:183
Size peak
Peak index.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:68
std::vector< SignedSize > peak
Peak index (-1 if peak was not found, -2 if it was removed to improve the isotope fit) ...
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:197
Helper struct for mass traces used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:80
Helper structure for seeds used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:63