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OpenMS
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Initialization procedures. More...
Namespaces | |
| namespace | ClassTest |
| Namespace for class tests. | |
| namespace | PASEFHillCentroider |
| namespace | SqliteHelper |
Classes | |
| class | AcqusHandler |
| Read-only acqus File handler for XMass Analysis. More... | |
| class | AreaIterator |
| Forward iterator for an area of peaks in an experiment. More... | |
| class | CachedMzMLHandler |
| An class that uses on-disk caching to read and write spectra and chromatograms. More... | |
| class | ConsensusXMLHandler |
| This class provides Input functionality for ConsensusMaps and Output functionality for alignments and quantitation. More... | |
| class | DIntervalBase |
| A base class for D-dimensional interval. More... | |
| class | FeatureXMLHandler |
| This class provides Input/Output functionality for feature maps. More... | |
| class | FidHandler |
| Read-only fid File handler for XMass Analysis. More... | |
| class | FilterableList |
| A widget which shows a list of text items, which can be filtered. More... | |
| class | FilterList |
| A widget which shows a list of DataFilter items. More... | |
| struct | FractionGroupAbundanceData |
| Parsed parallel arrays carrying protein quantities at (fraction_group, label) grain. More... | |
| class | IDBoostGraph |
| Creates and maintains a boost graph based on the OpenMS ID datastructures. More... | |
| class | Identification |
| class | IdentificationHit |
| Represents a object which can store the information of an analysisXML instance. More... | |
| class | ImzMLHandler |
| SAX2 handler for imzML 1.1.0 files, extending OpenMS MzMLHandler. More... | |
| class | ImzMLWriter |
| Writer for imzML 1.1.0 files (.imzML + companion .ibd). More... | |
| class | IndexedMzMLHandler |
| A low-level class to read an indexedmzML file. More... | |
| class | InputFileList |
| A widget shows a list of input files (i.e. existing files on a mounted drive), which allows adding/removing files and supports drag'n'drop from the window manager. More... | |
| class | IntensityIteratorWrapper |
| An iterator wrapper to access peak intensities instead of the peak itself. More... | |
| class | LinearResampling |
| Shared linear resampling implementation without parameter or progress handling. More... | |
| class | ListEditorDelegate |
| Internal delegate class. More... | |
| class | ListTable |
| struct | Looper |
| struct | Looper< grid_size, grid_size, EvalResult, Tuple, TupleTypes... > |
| struct | Looper< param_index, grid_size, EvalResult, Tuple, FirstTupleType, TupleTypes... > |
| class | MascotXMLHandler |
| Handler that is used for parsing MascotXML data. More... | |
| class | MessagePasserFactory |
| class | MzDataHandler |
| class | MzDataValidator |
| Semantic validator for mzData files. More... | |
| class | MzIdentMLDOMHandler |
| XML DOM handler for MzIdentMLFile. More... | |
| class | MzIdentMLHandler |
| XML STREAM handler for MzIdentMLFile. More... | |
| class | MzIdentMLValidator |
| Semantic validator for mzIdentML files. More... | |
| class | MzMLHandler |
| Handler for mzML file format. More... | |
| class | MzMLHandlerHelper |
| Helper for mzML file format. More... | |
| class | MzMLSqliteHandler |
| Sqlite handler for storing spectra and chromatograms in sqMass format. More... | |
| class | MzMLSqliteSwathHandler |
| Read-only accessor for SWATH/DIA spectrum indices stored in an sqMass file. More... | |
| class | MzMLValidator |
| Semantic validator for mzML files. More... | |
| class | MzXMLHandler |
| class | OMSFileLoad |
| Helper class for loading .oms files (SQLite format) More... | |
| class | OMSFileStore |
| Helper class for storing .oms files (SQLite format) More... | |
| struct | OpenMSBuildInfo |
| Build-configuration accessors: build type, OpenMP availability, and OpenMP thread count. More... | |
| class | OpenMSLineEdit |
| Custom QLineEdit which emits a signal when losing focus (such that we can commit its data) More... | |
| class | OpenMSOSInfo |
| Snapshot of the runtime operating system: name, version, and pointer-width architecture. More... | |
| class | ParamEditorDelegate |
| Internal delegate class for QTreeWidget. More... | |
| class | ParamTree |
| QTreeWidget that emits a signal whenever a new row is selected. More... | |
| class | ParamXMLHandler |
| XML Handler for Param files. More... | |
| class | Plot1DPrefDialog |
| Preferences dialog for Plot1DWidget. More... | |
| class | Plot2DPrefDialog |
| Preferences dialog for Plot2DWidget. More... | |
| class | Plot3DPrefDialog |
| Preferences dialog for Plot3DWidget. More... | |
| class | PTMXMLHandler |
| Handler that is used for parsing PTMXML data. More... | |
| struct | QuantChannel |
| One label of a quantification unit and the sample it resolves to in the design. More... | |
| class | QuantificationUnits |
| struct | QuantUnit |
| One QPX quantification unit: exactly one OpenMS experimental-design fraction group. More... | |
| class | SAX2HandlerAdapter |
Adapts an OpenMS XMLHandler to the Xerces SAX2 DefaultHandler interface. More... | |
| class | ScopedResamplingWarningSuppression |
| Internal RAII guard for temporary resampling warning suppression. More... | |
| class | SemanticValidator |
| Semantically validates XML files using CVMappings and a ControlledVocabulary. More... | |
| class | shared_xerces_ptr |
| Shared-ownership handle for a Xerces object or string, which releases it the way Xerces requires. More... | |
| class | SpectrumIdentification |
| struct | SqliteConnectorFriend |
| class | StringManager |
| Helper class for XML parsing that handles the conversions of Xerces strings. More... | |
| struct | ThermoPrecursor |
| One precursor of an MSn scan as reconstructed by ThermoRawFileMetadata::precursors(). More... | |
| class | ThermoRawFileMetadata |
| Resolve the precursor hierarchy from bridge metadata without fetching peaks. Keeps isolation targets distinct from selected ions, and retains SPS selections and supplemental reactions. The filter fallback follows ThermoRawFileParser. More... | |
| class | ThermoRawScanReader |
| Scan-by-scan conversion of a Thermo RAW file into OpenMS spectra (private). More... | |
| struct | ThermoRawScanSelection |
| Scan selection by ThermoRawFile::Options, shared by load(), transform() and OnDiscThermoRawExperiment. More... | |
| struct | ThermoReaction |
| One reaction (isolation plus activation step) of a Thermo MSn scan event. More... | |
| struct | ThermoScan |
| The per-scan metadata needed to reconstruct the precursor hierarchy. More... | |
| struct | ThermoTrailerEntry |
| One "trailer extra" label/value pair of a Thermo scan. More... | |
| class | ThermoTrailerIndex |
| Per-file trailer label lookup. More... | |
| struct | ToolDescription |
| struct | ToolDescriptionInternal |
| What the TOPP tool registry knows about one tool. More... | |
| class | TOPPViewPrefDialog |
| Preferences dialog for TOPPView. More... | |
| class | TraMLHandler |
| XML handler for TraMLFile. More... | |
| class | TraMLValidator |
| Semantically validates MzXML files. More... | |
| class | UnimodXMLHandler |
| Handler that is used for parsing XTandemXML data. More... | |
| class | UniProtXMLHandler |
| SAX handler for UniProtKB XML <entry> documents. More... | |
| class | unique_xerces_ptr |
| class | XMLAttributes |
| Xerces-free, lightweight view over the attribute list of an XML element. More... | |
| class | XMLFile |
| Base class for loading and storing XML files via Xerces, with optional schema validation and transparent gzip / bzip2 / zip decompression on load. More... | |
| class | XMLHandler |
| Base class for XML handlers. More... | |
| class | XQuestResultXMLHandler |
| XMLHandler for the result files of XQuest. More... | |
Concepts | |
| concept | Evaluator |
Typedefs | |
| typedef PeakMap | MapType |
| XML handler for MzDataFile. | |
| typedef MSSpectrum | SpectrumType |
| typedef MSChromatogram | ChromatogramType |
Enumerations | |
| enum class | OpenMS_OS { OS_UNKNOWN , OS_MACOS , OS_WINDOWS , OS_LINUX , SIZE_OF_OPENMS_OS } |
Operating systems OpenMSOSInfo can report. SIZE_OF_OPENMS_OS is a sentinel for array sizing. More... | |
| enum class | OpenMS_Architecture { ARCH_UNKNOWN , ARCH_32BIT , ARCH_64BIT , SIZE_OF_OPENMS_ARCHITECTURE } |
Pointer-width architectures OpenMSOSInfo can report. SIZE_OF_OPENMS_ARCHITECTURE is a sentinel for array sizing. More... | |
Functions | |
| bool | operator== (const IDBoostGraph::ProteinGroup &lhs, const IDBoostGraph::ProteinGroup &rhs) |
| void | xercesInitialize () |
| Calls xercesc::XMLPlatformUtils::Initialize() under a process-wide lock. | |
| void | xercesTerminate () |
| Calls xercesc::XMLPlatformUtils::Terminate() under the lock of xercesInitialize() | |
| template<UInt D> | |
| std::ostream & | operator<< (std::ostream &os, const DIntervalBase< D > &rhs) |
| Print the contents to a stream. | |
| void | raiseDBError_ (const std::string &error, int line, const char *function, const std::string &context, const std::string &query="") |
| Raise a more informative database error. | |
| bool | execAndReset (SQLite::Statement &query, int expected_modifications) |
| Execute and reset an SQL query. | |
| void | execWithExceptionAndReset (SQLite::Statement &query, int expected_modifications, int line, const char *function, const char *context) |
| If execAndReset() returns false, call raiseDBError_() | |
| const ProteinIdentification::ProteinGroup::FloatDataArray * | sampleAbundances (const ProteinIdentification::ProteinGroup &group) |
| FractionGroupAbundanceData | fractionGroupAbundances (const ProteinIdentification::ProteinGroup &group) |
| Read PeptideAndProteinQuant's named unit-level arrays and validate their parallel-key contract. | |
| std::string | validateQuantificationAnnotations (const ProteinIdentification::ProteinGroup::FloatDataArray *sample_abundances, const FractionGroupAbundanceData &quantities, Size design_samples, const QuantificationUnits &units, const std::set< std::pair< UInt, UInt > > &expected_quantity_keys) |
| Validate one protein group's complete QPX 1.1 quantification annotation contract. | |
| std::string | encodeTab (const std::string &to_encode) |
| Encodes tabs '\t' in the string as 	 and returns the encoded string. | |
| template<typename GetSpectrum > | |
| IonImage | extractIonImage (const MSImagingGeometry &geom, double mz, double tolerance_ppm, const std::vector< Size > &pixel_indices, Size n_spectra, GetSpectrum &&get_spectrum) |
| Build an IonImage by summing peak intensities in an m/z window over a pixel subset. | |
| template<typename IteratorT > | |
| IntensityIteratorWrapper< IteratorT > | intensityIteratorWrapper (const IteratorT &rhs) |
| make-function so that we need no write out all those type names to get the wrapped iterator. | |
| std::string | getOSVersionString_ () |
| Return the running OS version using a platform-specific probe. | |
Variables | |
| const std::string | OpenMS_OSNames [] = {"unknown", "MacOS", "Windows", "Linux"} |
String labels paired with OpenMS_OS; index by static_cast<size_t>(enum_value). | |
| const std::string | OpenMS_ArchNames [] = {"unknown", "32 bit", "64 bit"} |
String labels paired with OpenMS_Architecture; index by static_cast<size_t>(enum_value). | |
Initialization procedures.
Namespace used to hide implementation details from users.
Part of the library needs to be initialized to be used properly, these procedures need to be run at startup (and preferably only once).
| struct OpenMS::Internal::FractionGroupAbundanceData |
| struct OpenMS::Internal::Looper |
| struct OpenMS::Internal::QuantChannel |
One label of a quantification unit and the sample it resolves to in the design.
| Class Members | ||
|---|---|---|
| unsigned | label = 1 | design label / channel number, 1-based |
| string | qpx_label | QPX intensity label ("LFQ", "TMT126", ...) |
| Size | sample = 0 | design sample, retained to validate consistent run/sample resolution |
| struct OpenMS::Internal::QuantUnit |
One QPX quantification unit: exactly one OpenMS experimental-design fraction group.
| Class Members | ||
|---|---|---|
| vector< QuantChannel > | channels | one per label the unit's runs carry |
| UInt | fraction_group = 0 | OpenMS fraction_group defining this unit. |
| vector< string > | runs | QPX run names, in fraction order. |
| struct OpenMS::Internal::ThermoPrecursor |
One precursor of an MSn scan as reconstructed by ThermoRawFileMetadata::precursors().
| Class Members | ||
|---|---|---|
| ThermoReaction | activation | primary reaction |
| optional< int > | charge | unset if unknown or not positive |
| bool | estimate_intensity = true | false for additional SPS selections |
| double | lower_offset = 0.0 | width / 2 - isolation offset (0 if the width is unknown) |
| int | parent_scan = 0 | scan this precursor was isolated from (0 if unknown) |
| double | selected_mz = 0.0 | monoisotopic m/z when plausible, otherwise the target |
| string | spectrum_ref | native ID of the parent scan ("" if unknown) |
| optional< ThermoReaction > | supplemental | supplemental activation (e.g. the HCD step of EThcD) |
| double | target_mz = 0.0 | isolation window target m/z |
| double | upper_offset = 0.0 | width / 2 + isolation offset |
| optional< double > | width | isolation width; unset if unknown or negative |
| struct OpenMS::Internal::ThermoReaction |
One reaction (isolation plus activation step) of a Thermo MSn scan event.
| struct OpenMS::Internal::ThermoScan |
The per-scan metadata needed to reconstruct the precursor hierarchy.
| Class Members | ||
|---|---|---|
| string | filter | scan filter string, e.g. "FTMS + c NSI Full ms2 500.00@hcd30.00 [100-1000]" |
| int | ms_level = 0 | MS order (1 for full scans) |
| string | native_id | e.g. "controllerType=0 controllerNumber=1 scan=12" |
| vector< ThermoReaction > | reactions | reactions in acquisition order (MS2 first) |
| int | scan_number = 0 | 1-based scan number within the controller |
| vector< ThermoTrailerEntry > | trailer | trailer-extra entries in file order |
| struct OpenMS::Internal::ThermoTrailerEntry |
| typedef MSChromatogram ChromatogramType |
XML handler for MzDataFile.
XML handlers for MzXMLFile.
MapType has to be a MSExperiment or have the same interface. Do not use this class. It is only needed in MzDataFile.
MapType has to be a MSExperiment or have the same interface. Do not use this class. It is only needed in MzXMLFile.
| typedef MSSpectrum SpectrumType |
|
strong |
Pointer-width architectures OpenMSOSInfo can report. SIZE_OF_OPENMS_ARCHITECTURE is a sentinel for array sizing.
| Enumerator | |
|---|---|
| ARCH_UNKNOWN | |
| ARCH_32BIT | |
| ARCH_64BIT | |
| SIZE_OF_OPENMS_ARCHITECTURE | |
|
strong |
Operating systems OpenMSOSInfo can report. SIZE_OF_OPENMS_OS is a sentinel for array sizing.
| Enumerator | |
|---|---|
| OS_UNKNOWN | |
| OS_MACOS | |
| OS_WINDOWS | |
| OS_LINUX | |
| SIZE_OF_OPENMS_OS | |
| std::string encodeTab | ( | const std::string & | to_encode | ) |
Encodes tabs '\t' in the string as 	 and returns the encoded string.
| [in] | to_encode | The std::string to encode. |
| bool execAndReset | ( | SQLite::Statement & | query, |
| int | expected_modifications | ||
| ) |
Execute and reset an SQL query.
| void execWithExceptionAndReset | ( | SQLite::Statement & | query, |
| int | expected_modifications, | ||
| int | line, | ||
| const char * | function, | ||
| const char * | context | ||
| ) |
If execAndReset() returns false, call raiseDBError_()
| IonImage extractIonImage | ( | const MSImagingGeometry & | geom, |
| double | mz, | ||
| double | tolerance_ppm, | ||
| const std::vector< Size > & | pixel_indices, | ||
| Size | n_spectra, | ||
| GetSpectrum && | get_spectrum | ||
| ) |
Build an IonImage by summing peak intensities in an m/z window over a pixel subset.
A single extraction kernel shared by MSImagingExperiment and OnDiscImzMLExperiment. The only substantive difference between the two callers is how a spectrum is obtained:
The const auto& binding inside the loop does the right thing for both cases: it binds the reference directly (no copy, in-memory) or lifetime-extends the temporary for the duration of the loop body (on-disc). A std::function<const MSSpectrum&(Size)> would not work for the on-disc case — it would dangle on the decoded value.
-> const MSSpectrum& return type. An unannotated auto-returning lambda decays to a by-value return and silently reintroduces a copy on the hot in-memory path.| GetSpectrum | Callable with signature returning MSSpectrum (by value, on-disc) or const MSSpectrum& (by reference, in-memory). The deduced return category determines the binding in const auto& spec. |
| [in] | geom | Imaging pixel grid (dimensions + pixel list). |
| [in] | mz | m/z center of the extraction window (>= 0). |
| [in] | tolerance_ppm | Half-window in ppm (>= 0). |
| [in] | pixel_indices | Indices into geom.getPixels() to process (all pixels or a region subset). |
| [in] | n_spectra | Total number of spectra in the source (used for bounds checking per pixel). |
| [in] | get_spectrum | Callable(spectrum_index) -> spectrum. |
geom. | Exception::InvalidValue | if mz or tolerance_ppm is negative or non-finite, or if a pixel references an out-of-range spectrum_index. |
References MSImagingGeometry::getHeight(), MSImagingGeometry::getPixels(), MSImagingGeometry::getWidth(), IonImage::setIntensity(), IonImage::setMzRange(), OpenMS::Math::sum(), and OpenMS::StringUtils::toStr().
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inline |
Read PeptideAndProteinQuant's named unit-level arrays and validate their parallel-key contract.
References FractionGroupAbundanceData::error, ProteinIdentification::ProteinGroup::getFloatDataArrays(), ProteinIdentification::ProteinGroup::getIntegerDataArrays(), FractionGroupAbundanceData::present, FractionGroupAbundanceData::valid, and FractionGroupAbundanceData::values.
|
inline |
Return the running OS version using a platform-specific probe.
Windows uses RtlGetVersion from ntdll.dll to bypass the compatibility shim and return the real version as "MAJOR.MINOR.BUILD". macOS uses sysctlbyname("kern.osproductversion", ...). Linux (and other __unix__) parses /etc/os-release and returns the VERSION_ID value with surrounding quotes stripped.
Returns "unknown" if the platform query fails or the platform is unsupported.
References OpenMS::StringUtils::substr().
Referenced by OpenMSOSInfo::getOSInfo().
| IntensityIteratorWrapper< IteratorT > intensityIteratorWrapper | ( | const IteratorT & | rhs | ) |
make-function so that we need no write out all those type names to get the wrapped iterator.
| std::ostream & operator<< | ( | std::ostream & | os, |
| const DIntervalBase< D > & | rhs | ||
| ) |
Print the contents to a stream.
References DIntervalBase< D >::maxPosition(), and DIntervalBase< D >::minPosition().
| bool operator== | ( | const IDBoostGraph::ProteinGroup & | lhs, |
| const IDBoostGraph::ProteinGroup & | rhs | ||
| ) |
Referenced by ChromatogramPeak::operator!=(), NASequence::ConstIterator::operator!=(), Interpretation::operator!=(), NASequence::Iterator::operator!=(), MobilityPeak2D::operator!=(), Mobilogram::operator!=(), MSChromatogram::operator!=(), MSSpectrum::operator!=(), OnDiscMSExperiment::operator!=(), Peak1D::operator!=(), Peak2D::operator!=(), and RichPeak2D::operator!=().
| void raiseDBError_ | ( | const std::string & | error, |
| int | line, | ||
| const char * | function, | ||
| const std::string & | context, | ||
| const std::string & | query = "" |
||
| ) |
Raise a more informative database error.
Add context to an SQL error encountered by Qt and throw it as a FailedAPICall exception.
| [in] | error | The error that occurred |
| [in] | line | Line in the code where error occurred |
| [in] | function | Name of the function where error occurred |
| [in] | context | Context for the error |
| [in] | query | Text of the query that was executed (optional) |
| Exception::FailedAPICall | Throw this exception |
|
inline |
The group's sample-level abundance array, or nullptr when it carries no quantification.
Looked up by NAME rather than by index: PeptideAndProteinQuant names it "abundances" (PeptideAndProteinQuant.cpp) and the positional convention – four float arrays in a fixed order – is an implementation detail of that one writer.
References ProteinIdentification::ProteinGroup::getFloatDataArrays().
|
inline |
Validate one protein group's complete QPX 1.1 quantification annotation contract.
| [in] | sample_abundances | Optional legacy sample-level abundance array |
| [in] | quantities | Parsed fraction-group/label abundance arrays |
| [in] | design_samples | Number of samples in the experimental design |
| [in] | units | Quantification units derived from the design and ConsensusMap headers |
| [in] | expected_quantity_keys | Fraction-group/label keys required by units |
References QuantificationUnits::empty(), FractionGroupAbundanceData::error, FractionGroupAbundanceData::present, FractionGroupAbundanceData::valid, and FractionGroupAbundanceData::values.
| void xercesInitialize | ( | ) |
Calls xercesc::XMLPlatformUtils::Initialize() under a process-wide lock.
Xerces counts its initialisations in a plain integer and requires callers to serialise Initialize() and Terminate() (its threading FAQ). OpenMS initialises Xerces once when the library is loaded; every parser calls this again before parsing, also from several threads at once (e.g. the chunks of a parallel mzML read), so the calls are serialised here. Throws xercesc::XMLException as Initialize() does.
| void xercesTerminate | ( | ) |
Calls xercesc::XMLPlatformUtils::Terminate() under the lock of xercesInitialize()
|
inline |
String labels paired with OpenMS_Architecture; index by static_cast<size_t>(enum_value).
Referenced by OpenMSOSInfo::getArchAsString(), and OpenMSOSInfo::getBinaryArchitecture().
|
inline |
String labels paired with OpenMS_OS; index by static_cast<size_t>(enum_value).
Referenced by OpenMSOSInfo::getOSAsString().