35 #ifndef OPENMS_TRANSFORMATIONS_FEATUREFINDER_FEATUREFINDERALGORITHMPICKED_H 36 #define OPENMS_TRANSFORMATIONS_FEATUREFINDER_FEATUREFINDERALGORITHMPICKED_H 89 virtual void setSeeds(
const FeatureMap& seeds);
96 static const String getProductName();
134 double intensity_rt_step_;
146 virtual void updateMembers_();
149 void abort_(
const Seed& seed,
const String& reason);
158 const TheoreticalIsotopePattern& getIsotopeDistribution_(
double mass)
const;
167 double findBestIsotopeFit_(
const Seed& center,
UInt charge, IsotopePattern& best_pattern)
const;
176 void extendMassTraces_(
const IsotopePattern& pattern, MassTraces& traces,
Size meta_index_overall)
const;
196 void extendMassTrace_(MassTrace& trace,
SignedSize spectrum_index,
double mz,
bool increase_rt,
Size meta_index_overall,
double min_rt = 0.0,
double max_rt = 0.0)
const;
210 void findIsotope_(
double pos,
Size spectrum_index, IsotopePattern& pattern,
Size pattern_index,
Size& peak_index)
const;
213 double positionScore_(
double pos1,
double pos2,
double allowed_deviation)
const;
216 double isotopeScore_(
const TheoreticalIsotopePattern& isotopes, IsotopePattern& pattern,
bool consider_mz_distances)
const;
228 double intensityScore_(
Size spectrum,
Size peak)
const;
238 double intensityScore_(
Size rt_bin,
Size mz_bin,
double intensity)
const;
256 const MassTraces& traces,
257 MassTraces& new_traces);
283 MassTraces& feature_traces,
284 const double& seed_mz,
const double& min_feature_score,
285 String& error_msg,
double& fit_score,
double& correlation,
double& final_score);
301 const MassTraces& traces,
302 const MassTraces& new_traces,
303 bool feature_ok,
const String error_msg,
const double final_score,
const Int plot_nr,
const PeakType& peak,
304 const String path =
"debug/features/");
317 #endif // OPENMS_TRANSFORMATIONS_FEATUREFINDER_FEATUREFINDERALGORITHMPICKED_H bool debug_
debug flag
Definition: FeatureFinderAlgorithmPicked.h:104
MapType::SpectrumType SpectrumType
Definition: FeatureFinderAlgorithmPicked.h:67
Param defaults_
Container for default parameters. This member should be filled in the constructor of derived classes!...
Definition: DefaultParamHandler.h:157
A more convenient string class.
Definition: String.h:57
FeatureFinder * ff_
Pointer to the calling FeatureFinder that is used to access the feature flags.
Definition: FeatureFinderAlgorithm.h:146
FeatureFinderAlgorithm for picked peaks.
Definition: FeatureFinderAlgorithmPicked.h:59
double trace_tolerance_
Stores isotopic_pattern:mz_tolerance.
Definition: FeatureFinderAlgorithmPicked.h:115
FeatureMap * features_
Output data pointer.
Definition: FeatureFinderAlgorithm.h:143
Param param_
Container for current parameters.
Definition: DefaultParamHandler.h:150
double mass_window_width_
Width of the isotope pattern mass bins.
Definition: FeatureFinderAlgorithmPicked.h:122
Helper struct for a collection of mass traces used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:110
std::ofstream log_
Output stream for log/debug info.
Definition: FeatureFinderAlgorithmPicked.h:102
Abstract fitter for RT profile fitting.
Definition: TraceFitter.h:56
A container for features.
Definition: FeatureMap.h:94
unsigned int UInt
Unsigned integer type.
Definition: Types.h:95
Helper structure for a theoretical isotope pattern used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:174
Abstract base class for FeatureFinder algorithms.
Definition: FeatureFinderAlgorithm.h:75
double slope_bound_
Max slope of mass trace intensities.
Definition: FeatureFinderAlgorithmPicked.h:118
FeatureFinderAlgorithmPickedHelperStructs::MassTrace MassTrace
Definition: FeatureFinderAlgorithmPicked.h:79
std::map< Seed, String > abort_reasons_
Array of abort reasons.
Definition: FeatureFinderAlgorithmPicked.h:108
String reported_mz_
The mass type that is reported for features. 'maximum' returns the m/z value of the highest mass trac...
Definition: FeatureFinderAlgorithmPicked.h:129
ptrdiff_t SignedSize
Signed Size type e.g. used as pointer difference.
Definition: Types.h:135
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
double max_rt_span_
Maximum RT range the model is allowed to span.
Definition: FeatureFinderAlgorithmPicked.h:127
double intensity_percentage_optional_
Isotope pattern intensity contribution of optional peaks.
Definition: FeatureFinderAlgorithmPicked.h:120
double intensity_percentage_
Isotope pattern intensity contribution of required peaks.
Definition: FeatureFinderAlgorithmPicked.h:119
The purpose of this struct is to provide definitions of classes and typedefs which are used throughou...
Definition: FeatureFinderDefs.h:51
SpectrumType::FloatDataArrays FloatDataArrays
Definition: FeatureFinderAlgorithmPicked.h:68
std::vector< FloatDataArray > FloatDataArrays
Definition: MSSpectrum.h:90
FeatureFinderAlgorithm::MapType MapType
Definition: FeatureFinderAlgorithmPicked.h:66
double pattern_tolerance_
Stores mass_trace:mz_tolerance.
Definition: FeatureFinderAlgorithmPicked.h:114
The representation of a 1D spectrum.
Definition: MSSpectrum.h:67
UInt intensity_bins_
Number of bins (in RT and MZ) for intensity significance estimation.
Definition: FeatureFinderAlgorithmPicked.h:123
double min_trace_score_
Minimum quality of a traces.
Definition: FeatureFinderAlgorithmPicked.h:125
FeatureFinderAlgorithmPickedHelperStructs::IsotopePattern IsotopePattern
Definition: FeatureFinderAlgorithmPicked.h:82
double optional_fit_improvement_
Minimal improvement for leaving out optional isotope.
Definition: FeatureFinderAlgorithmPicked.h:121
double min_isotope_fit_
Minimum isotope pattern fit for a feature.
Definition: FeatureFinderAlgorithmPicked.h:124
A 1-dimensional raw data point or peak.
Definition: Peak1D.h:55
FeatureFinderAlgorithmPickedHelperStructs::MassTraces MassTraces
Definition: FeatureFinderAlgorithmPicked.h:80
std::vector< std::vector< std::vector< double > > > intensity_thresholds_
Precalculated intensity 20-quantiles (binned)
Definition: FeatureFinderAlgorithmPicked.h:139
An LC-MS feature.
Definition: Feature.h:70
Helper structure for a found isotope pattern used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:194
FeatureFinderAlgorithmPickedHelperStructs::Seed Seed
Definition: FeatureFinderAlgorithmPicked.h:78
FeatureMap seeds_
User-specified seed list.
Definition: FeatureFinderAlgorithmPicked.h:110
In-Memory representation of a mass spectrometry experiment.
Definition: MSExperiment.h:82
UInt max_missing_trace_peaks_
Stores mass_trace:max_missing.
Definition: FeatureFinderAlgorithmPicked.h:117
std::map< String, UInt > aborts_
Array of abort reasons.
Definition: FeatureFinderAlgorithmPicked.h:106
std::vector< TheoreticalIsotopePattern > isotope_distributions_
Vector of precalculated isotope distributions for several mass windows.
Definition: FeatureFinderAlgorithmPicked.h:143
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:128
UInt min_spectra_
Number of spectra that have to show the same mass (for finding a mass trace)
Definition: FeatureFinderAlgorithmPicked.h:116
double max_feature_intersection_
Maximum allowed feature intersection (if larger, that one of the feature is removed) ...
Definition: FeatureFinderAlgorithmPicked.h:128
Peak1D PeakType
Definition: FeatureFinderAlgorithmPicked.h:77
MapType map_
editable copy of the map
Definition: FeatureFinderAlgorithmPicked.h:100
double intensity_mz_step_
m/z bin width
Definition: FeatureFinderAlgorithmPicked.h:137
int Int
Signed integer type.
Definition: Types.h:103
double min_rt_span_
Minimum RT range that has to be left after the fit.
Definition: FeatureFinderAlgorithmPicked.h:126
FeatureFinderAlgorithmPickedHelperStructs::TheoreticalIsotopePattern TheoreticalIsotopePattern
Definition: FeatureFinderAlgorithmPicked.h:81
Helper struct for mass traces used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:80
Helper structure for seeds used in FeatureFinderAlgorithmPicked.
Definition: FeatureFinderAlgorithmPickedHelperStructs.h:63