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OpenMS
3.0.0
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57 template <
typename RealT =
double>
92 template <
typename ProbabilityIterator,
typename CoordinateIterator>
93 void update(ProbabilityIterator
const probability_begin,
94 ProbabilityIterator
const probability_end,
95 CoordinateIterator
const coordinate_begin)
98 Base::update(probability_begin, probability_end, coordinate_begin);
106 ProbabilityIterator prob_iter = probability_begin;
107 CoordinateIterator coord_iter = coordinate_begin;
108 for (; prob_iter != probability_end; ++prob_iter, ++coord_iter)
111 RealType diff_squared = diff * diff;
115 if (*coord_iter <
mean_)
128 RealType frac = (diff / stdev + 1.) / 2.;
129 RealType prob_frac = frac * *prob_iter;
132 prob_frac = *prob_iter * (1. - frac);
Postcondition failed exception.
Definition: Exception.h:171
void validateTargetedExperiment(const OpenMS::TargetedExperiment &targeted_exp)
Validate a TargetedExperiment (check that all ids are unique)
This class supports reading and writing of OpenSWATH transition lists.
Definition: TransitionTSVFile.h:144
Base class for TOPP applications.
Definition: TOPPBase.h:147
This class supports reading and writing of PQP files.
Definition: TransitionPQPFile.h:215
void setCompounds(const std::vector< Compound > &rhs)
void filterMinMaxTransitionsCompound(OpenMS::TargetedExperiment &exp, int min_transitions, int max_transitions)
Filters target and decoy transitions by intensity, only keeping the top N transitions.
static void deisotopeAndSingleCharge(MSSpectrum &spectrum, double fragment_tolerance, bool fragment_unit_ppm, int min_charge=1, int max_charge=3, bool keep_only_deisotoped=false, unsigned int min_isopeaks=3, unsigned int max_isopeaks=10, bool make_single_charged=true, bool annotate_charge=false, bool annotate_iso_peak_count=false, bool use_decreasing_model=true, unsigned int start_intensity_check=2, bool add_up_intensity=false)
Detect isotopic clusters in a mass spectrum.
void store(const String &filename, const TargetedExperiment &id) const
Stores a map in a TraML file.
Definition: SiriusAdapterAlgorithm.h:53
Invalid value exception.
Definition: Exception.h:327
void sortSpectra(bool sort_mz=true)
Sorts the data points by retention time.
RealType variance1() const
"variance to the left hand side"
Definition: AsymmetricStatistics.h:80
void sortTransitionsByName()
Lexicographically sorts the transitions by their name.
File adapter for MzML files.
Definition: MzMLFile.h:57
A more convenient string class.
Definition: String.h:58
A basic LC-MS feature.
Definition: BaseFeature.h:58
RealType sum_
Definition: BasicStatistics.h:264
In-Memory representation of a mass spectrometry run.
Definition: MSExperiment.h:70
const std::vector< Precursor > & getPrecursors() const
returns a const reference to the precursors
const double c
Definition: Constants.h:209
RealType variance2() const
"variance to the right hand side"
Definition: AsymmetricStatistics.h:86
RealType mean_
Definition: BasicStatistics.h:262
void convertTargetedExperimentToTSV(const char *filename, OpenMS::TargetedExperiment &targeted_exp)
Write out a targeted experiment (TraML structure) into a tsv file.
void getPrimaryMSRunPath(StringList &toFill) const
get the file path to the first MS run
Stores preprocessed feature mapping information.
Definition: FeatureMapping.h:58
static std::set< Size > correctToHighestIntensityMS1Peak(MSExperiment &exp, double mz_tolerance, bool ppm, std::vector< double > &delta_mzs, std::vector< double > &mzs, std::vector< double > &rts)
Selection of the peak with the highest intensity as corrected precursor mass in a given mass range (e...
RealType variance_
Definition: BasicStatistics.h:263
RealType variance1_
Definition: AsymmetricStatistics.h:144
#define OPENMS_LOG_WARN
Macro if a warning, a piece of information which should be read by the user, should be logged.
Definition: LogStream.h:460
profile data
Definition: SpectrumSettings.h:74
const std::vector< PeptideIdentification > & getPeptideIdentifications() const
void clear()
Set sum, mean, and variance to zero.
Definition: BasicStatistics.h:103
Struct for temporary folder structure.
Definition: SiriusAdapterAlgorithm.h:98
void updateExistingParameter(const Param ¶m)
Updates all parameters that already exist in this DefaultParamHandler with the values provided by the...
UInt getMSLevel() const
Returns the MS level.
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
File adapter for HUPO PSI TraML files.
Definition: TraMLFile.h:63
void update(ProbabilityIterator probability_begin, ProbabilityIterator const probability_end)
This does the actual calculation.
Definition: BasicStatistics.h:113
void load(const String &filename, PeakMap &map)
Loads a map from a MzML file. Spectra and chromatograms are sorted by default (this can be disabled u...
SpectrumType
Spectrum peak type.
Definition: SpectrumSettings.h:70
Calculates some basic statistical parameters of a distribution: sum, mean, variance,...
Definition: BasicStatistics.h:67
static bool copyDirRecursively(const QString &from_dir, const QString &to_dir, File::CopyOptions option=CopyOptions::OVERWRITE)
Internal class for asymmetric distributions.
Definition: AsymmetricStatistics.h:58
static void store(const MSExperiment &spectra, const OpenMS::String &msfile, const FeatureMapping::FeatureToMs2Indices &feature_mapping, const bool &feature_only, const int &isotope_pattern_iterations, const bool no_mt_info, std::vector< SiriusMSFile::CompoundInfo > &v_cmpinfo)
Internal structure used in SiriusAdapter that is used for the conversion of a MzMlFile to an internal...
void load(const String &filename, FeatureMap &feature_map)
loads the file with name filename into map and calls updateRanges().
void logFeatureSpectraNumber(const String &featureinfo, const FeatureMapping::FeatureToMs2Indices &feature_mapping, const MSExperiment &spectra) const
logs number of features and spectra used
static bool findExecutable(OpenMS::String &exe_filename)
Searches for an executable with the given name (similar to where (Windows) or which (Linux/MacOS)
#define OPENMS_LOG_DEBUG
Macro for general debugging information.
Definition: LogStream.h:470
const vector< String > callSiriusQProcess(const String &tmp_ms_file, const String &tmp_out_dir, String &executable, const String &out_csifingerid, const bool decoy_generation) const
Call SIRIUS with QProcess.
const Param & getDefaults() const
Non-mutable access to the default parameters.
const Param & getParameters() const
Non-mutable access to the parameters.
void filterUnreferencedDecoysCompound(OpenMS::TargetedExperiment &exp)
Filters decoy transitions, which do not have respective target transition based on the transitionID.
std::vector< String > StringList
Vector of String.
Definition: ListUtils.h:70
BasicStatistics< RealT > Base
The real type and basic statistics specified as template argument.
Definition: AsymmetricStatistics.h:62
int main(int argc, const char **argv)
Definition: INIFileEditor.cpp:71
bool isNoMasstraceInfoIsotopePattern() const
Definition: SiriusAdapterAlgorithm.h:68
A container for features.
Definition: FeatureMap.h:98
int getIsotopePatternIterations() const
Definition: SiriusAdapterAlgorithm.h:69
std::map< const BaseFeature *, std::vector< size_t > > assignedMS2
Definition: FeatureMapping.h:61
String substr(size_t pos=0, size_t n=npos) const
Wrapper for the STL substr() method. Returns a String object with its contents initialized to a subst...
static std::vector< SiriusTargetDecoySpectra > extractAndResolveSiriusAnnotations(const std::vector< String > &sirius_workspace_subdirs, double score_threshold, bool use_exact_mass)
extractAndResolveSiriusAnnotations Extract and resolves SIRIUS target and/or decoy annotation for map...
This class provides Input/Output functionality for feature maps.
Definition: FeatureXMLFile.h:62
AsymmetricStatistics()
Default constructor.
Definition: AsymmetricStatistics.h:73
void update(ProbabilityIterator const probability_begin, ProbabilityIterator const probability_end, CoordinateIterator const coordinate_begin)
You can call this as often as you like, using different input vectors.
Definition: AsymmetricStatistics.h:93
void convertTargetedExperimentToPQP(const char *filename, OpenMS::TargetedExperiment &targeted_exp)
Write out a targeted experiment (TraML structure) into a PQP file.
T ppmToMass(T ppm, T mz_ref)
Compute the mass diff in [Th], given a ppm value and a reference point.
Definition: MathFunctions.h:291
void setTransitions(const std::vector< ReactionMonitoringTransition > &transitions)
set transition list
RealType variance2_
Definition: AsymmetricStatistics.h:144
A description of a targeted experiment containing precursor and production ions.
Definition: TargetedExperiment.h:64
#define OPENMS_LOG_INFO
Macro if a information, e.g. a status should be reported.
Definition: LogStream.h:465
bool isFeatureOnly() const
Definition: SiriusAdapterAlgorithm.h:63
Generate assays from a TargetedExperiment.
Definition: MRMAssay.h:66
File is empty.
Definition: Exception.h:594
The representation of a 1D spectrum.
Definition: MSSpectrum.h:66
const std::vector< DataProcessing > & getDataProcessing() const
returns a const reference to the description of the applied data processing
Stores information required for preprocessing.
Definition: FeatureMapping.h:50
static void sortSiriusWorkspacePathsByScanIndex(std::vector< String > &subdirs)
Sort function using the extracted scan_index from the sirius workspace file path.
Base::RealType RealType
Definition: AsymmetricStatistics.h:63
Predicate that determines if a peak lies inside/outside a specific intensity range.
Definition: RangeUtils.h:512
RealT RealType
The real type specified as template argument.
Definition: BasicStatistics.h:74
const std::vector< ProteinIdentification > & getProteinIdentifications() const
void preprocessingSirius(const String &featureinfo, const MSExperiment &spectra, FeatureMapping::FeatureMappingInfo &fm_info, FeatureMapping::FeatureToMs2Indices &feature_mapping) const
Preprocessing needed for SIRIUS.