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OpenMS
2.5.0
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37 #include <OpenMS/config.h>
44 class PeakFileOptions;
void collapseIMSpectrum(const MSExperiment &exp, std::vector< MSSpectrum > &result)
Collapses multiple IM spectra from the same frame into a single MSSpectrum.
Definition: FileConverter.cpp:283
const ExperimentalSettings & getExperimentalSettings() const
returns the meta information of this experiment (const access)
const std::vector< PeptideIdentification > & getUnassignedPeptideIdentifications() const
non-mutable access to the unassigned peptide identifications
void setName(const String &name)
sets the name of the peak annotations
File adapter for MzXML 3.1 files.
Definition: MzXMLFile.h:52
File adapter for Enhanced DTA files.
Definition: EDTAFile.h:85
void sortByPosition()
Sort features by position. Lexicographical comparison (first RT then m/z) is done.
FeatureFileOptions & getOptions()
Mutable access to the options for loading/storing.
bool loadFeatures(const String &filename, FeatureMap &map, FileTypes::Type force_type=FileTypes::UNKNOWN)
Loads a file into a FeatureMap.
Management and storage of parameters / INI files.
Definition: Param.h:73
static FileTypes::Type getTypeByFileName(const String &filename)
Determines the file type from a file name.
void store(const String &filename, const ConsensusMap &consensus_map)
Stores a consensus map to file.
Read/write Mascot generic files (MGF).
Definition: MascotGenericFile.h:61
Definition: IonSource.h:145
This class provides Input/Output functionality for feature maps.
Definition: FeatureXMLFile.h:68
A 2-dimensional raw data point or peak.
Definition: Peak2D.h:54
Description of the applied preprocessing steps.
Definition: DataProcessing.h:51
void setForceTPPCompatability(bool forceTPP)
[mzML only!] Whether to skip writing the <isolationWindow> tag so that TPP finds the correct precurso...
const DRange< 1 > & getRTRange() const
returns the RT range
Conversion class to convert chromatograms.
Definition: ChromatogramTools.h:54
const Param & getParameters() const
Non-mutable access to the parameters.
void storeTIC(const String &filename, const MapType &map) const
Stores the TIC of a map in a DTA2D file.
Definition: DTA2DFile.h:308
static const std::string NamesOfScanMode[SIZE_OF_SCANMODE]
Names of scan modes.
Definition: InstrumentSettings.h:73
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
Float data array class.
Definition: DataArrays.h:45
void setIntensity32Bit(bool int_32_bit)
OpenMS consensus map format (.consensusXML)
Definition: FileTypes.h:67
A method or algorithm argument contains illegal values.
Definition: Exception.h:648
void store(const String &filename, const MapType &map) const
Stores a map in a DTA2D file.
Definition: DTA2DFile.h:269
const String & getName() const
Returns the name.
Predicate that determines if a spectrum has a certain scan polarity.
Definition: RangeUtils.h:241
Consumer class that writes MS data to disk using the mzML format.
Definition: MSDataWritingConsumer.h:240
CachedMzML file (.cachedmzML)
Definition: FileTypes.h:73
void setPeptideIdentifications(const std::vector< PeptideIdentification > &peptides)
sets the PeptideIdentification vector
void store(const String &filename, const ConsensusMap &map) const
Stores a ConsensusMap as an enhanced DTA file.
virtual double getSignalToNoise(const PeakIterator &data_point)
Definition: SignalToNoiseEstimator.h:128
ExitCodes
Exit codes.
Definition: TOPPBase.h:149
enhanced comma separated files (RT, m/z, Intensity, [meta])
Definition: FileTypes.h:93
void sortByMZ()
Sorts the peaks to m/z position.
void setProteinIdentifications(const std::vector< ProteinIdentification > &protein_identifications)
sets the protein identifications
void setNumpressConfigurationMassTime(MSNumpressCoder::NumpressConfig config)
Get numpress configuration options for m/z or rt dimension.
double value
Definition: DataValue.h:69
#define OPENMS_LOG_INFO
Macro if a information, e.g. a status should be reported.
Definition: LogStream.h:465
Predicate that determines if the width of the isolation window of an MSn spectrum is in the given ran...
Definition: RangeUtils.h:616
static const DataValue EMPTY
Empty data value for comparisons.
Definition: DataValue.h:62
const std::vector< MSChromatogram > & getChromatograms() const
returns the chromatogram list
void setRTRange(const DRange< 1 > &range)
restricts the range of RT values for peaks to load
void setMZ(CoordinateType coordinate)
Mutable access to the m/z coordinate (index 1)
Definition: Peak2D.h:202
void setIntensityRange(const DRange< 1 > &range)
void setIntensity(IntensityType intensity)
Non-mutable access to the data point intensity (height)
Definition: Peak2D.h:172
const DRange< 1 > & getMZRange() const
returns the MZ range
void readMemdump(MapType &exp_reading, String filename) const
Read all spectra from a dump from the disk.
ScanMode
scan mode
Definition: InstrumentSettings.h:52
void clear(bool clear_meta_data=true)
Clears all data and meta data.
Definition: MSNumpressCoder.h:78
ion mobility is recorded as multiple spectra per frame
Definition: FileConverter.cpp:157
string value
Definition: DataValue.h:67
Predicate that determines if a spectrum is a zoom (enhanced resolution) spectrum.
Definition: RangeUtils.h:308
Configuration class for MSNumpress.
Definition: MSNumpressCoder.h:87
static bool contains(const std::vector< T > &container, const E &elem)
Checks whether the element elem is contained in the given container.
Definition: ListUtils.h:146
void load(const String &filename, FeatureMap &feature_map)
loads the file with name filename into map and calls updateRanges().
Size size() const
Definition: MSExperiment.h:127
bool metaValueExists(const String &name) const
Returns whether an entry with the given name exists.
void store(const String &filename, const FeatureMap &feature_map)
stores the map feature_map in file with name filename.
const DataValue & getMetaValue(const String &name, const DataValue &default_value=DataValue::EMPTY) const
Returns the value corresponding to a string, or a default value (default: DataValue::EMPTY) if not fo...
empty value
Definition: DataValue.h:73
Base::iterator Iterator
Definition: FeatureMap.h:139
#define OPENMS_LOG_ERROR
Macro to be used if non-fatal error are reported (processing continues)
Definition: LogStream.h:455
ContainerType::const_iterator ConstIterator
Non-mutable iterator.
Definition: MSSpectrum.h:104
void load(const String &filename, std::vector< ProteinIdentification > &protein_ids, std::vector< PeptideIdentification > &peptide_ids)
Loads the identifications of an idXML file without identifier.
DTA2D file (.dta2d)
Definition: FileTypes.h:62
void sortByPosition()
Lexicographically sorts the peaks by their position (First RT then m/z).
any TSV file, for example msInspect file or OpenSWATH transition file (see TransitionTSVFile)
Definition: FileTypes.h:87
String toString() const
returns the peptide as string with modifications embedded in brackets
Exception indicating that an invalid parameter was handed over to an algorithm.
Definition: Exception.h:347
void setNumpressConfigurationIntensity(MSNumpressCoder::NumpressConfig config)
Get numpress configuration options for intensity dimension.
double numpressErrorTolerance
Check error tolerance after encoding.
Definition: MSNumpressCoder.h:107
Predicate that determines if an MSn spectrum was generated with a collision energy in the given range...
Definition: RangeUtils.h:563
A container for features.
Definition: FeatureMap.h:95
void convertChromatogramsToSpectra(ExperimentType &exp)
converts the chromatogram to a list of spectra with instrument settings SRM
Definition: ChromatogramTools.h:85
void clear(bool clear_meta_data)
Clears all data and meta data.
void setMZRange(const DRange< 1 > &range)
MzML file (.mzML)
Definition: FileTypes.h:72
Implements the export of consensusmaps into the IBSpectra format used by isobar to load quantificatio...
Definition: IBSpectraFile.h:56
integer list
Definition: DataValue.h:71
void updateRanges() override
Updates minimum and maximum position/intensity.
static String typeToName(Type type)
Returns the name/extension of the type.
Size setUniqueId()
Assigns a new, valid unique id. Always returns 1.
Definition: UniqueIdInterface.h:146
void updateRanges() override
Updates minimum and maximum position/intensity.
Iterator begin()
Definition: MSExperiment.h:157
static const std::string NamesOfNumpressCompression[SIZE_OF_NUMPRESSCOMPRESSION]
Definition: MSNumpressCoder.h:80
const std::vector< PeptideIdentification > & getPeptideIdentifications() const
returns a const reference to the PeptideIdentification vector
void insert(const String &prefix, const Param ¶m)
Base class for TOPP applications.
Definition: TOPPBase.h:144
Conversion to mzML format.
Definition: DataProcessing.h:77
Data filtering or extraction.
Definition: DataProcessing.h:71
MzXML file (.mzXML)
Definition: FileTypes.h:64
std::vector< String > StringList
Vector of String.
Definition: ListUtils.h:70
This class provides Input functionality for ConsensusMaps and Output functionality for alignments and...
Definition: ConsensusXMLFile.h:61
void setMSLevels(const std::vector< Int > &levels)
sets the desired MS levels for peaks to load
void setMz32Bit(bool mz_32_bit)
string list
Definition: DataValue.h:70
const char * what() const noexcept override
Returns the error message of the exception.
const std::vector< ProteinIdentification > & getProteinIdentifications() const
non-mutable access to the protein identifications
An LC-MS feature.
Definition: Feature.h:70
Options for loading files containing peak data.
Definition: PeakFileOptions.h:47
Size applyMemberFunction(Size(Type::*member_function)())
Applies a member function of Type to the container itself and all consensus features....
Definition: ConsensusMap.h:337
void writeMemdump(const MapType &exp, const String &out) const
Write complete spectra as a dump to the disk.
void setName(const String &name)
Sets the name.
Selected reaction monitoring scan Synonyms: 'Multiple reaction monitoring scan',...
Definition: InstrumentSettings.h:59
specArray file (.peplist)
Definition: FileTypes.h:89
const DRange< 1 > & getIntensityRange() const
returns the intensity range
void setNumpressConfigurationFloatDataArray(MSNumpressCoder::NumpressConfig config)
Get numpress configuration options for float data arrays.
Mascot Generic Format (.mgf)
Definition: FileTypes.h:68
Definition: Precursor.h:80
Iterator end()
Definition: MSExperiment.h:167
Unknown file extension.
Definition: FileTypes.h:60
Size ensureUniqueId()
Assigns a valid unique id, but only if the present one is invalid. Returns 1 if the unique id was cha...
Definition: UniqueIdInterface.h:154
kroenik file (.kroenik)
Definition: FileTypes.h:91
#define OPENMS_PRECONDITION(condition, message)
Precondition macro.
Definition: openms/include/OpenMS/CONCEPT/Macros.h:136
void setLogType(LogType type) const
Sets the progress log that should be used. The default type is NONE!
double linear_fp_mass_acc
Desired mass accuracy for *linear* encoding.
Definition: MSNumpressCoder.h:130
Predicate that determines if a spectrum's precursor is within a certain m/z range.
Definition: RangeUtils.h:394
Representation of a peptide/protein sequence.
Definition: AASequence.h:113
void setDriftTime(double dt)
Sets the ion mobility drift time.
Interface for classes that can store arbitrary meta information (Type-Name-Value tuples).
Definition: MetaInfoInterface.h:60
const std::vector< MSSpectrum > & getSpectra() const
returns the spectrum list
The representation of a chromatogram.
Definition: MSChromatogram.h:54
A consensus feature spanning multiple LC-MS/MS experiments.
Definition: ConsensusFeature.h:69
String toUnmodifiedString() const
returns the peptide as string without any modifications or (e.g., "PEPTIDER")
Predicate that determines if a spectrum is empty.
Definition: RangeUtils.h:277
std::vector< SpectrumType >::const_iterator ConstIterator
Non-mutable iterator.
Definition: MSExperiment.h:113
void store(const String &filename, const ConsensusMap &cm)
Writes the contents of the ConsensusMap cm into the file named by filename.
std::vector< ConsensusFeature >::iterator Iterator
Mutable iterator.
Definition: ConsensusMap.h:160
void setFloatDataArrays(const FloatDataArrays &fda)
Sets the float meta data arrays.
const ColumnHeaders & getColumnHeaders() const
Non-mutable access to the file descriptions.
const std::vector< PeptideHit > & getHits() const
returns the peptide hits as const
void processDriftTimeStack(const std::vector< MSSpectrum > &stack, std::vector< MSSpectrum > &result)
Process a stack of drift time spectra.
Definition: FileConverter.cpp:178
MSSpectrum SpectrumType
Definition: MzDataHandler.h:60
A container for consensus elements.
Definition: ConsensusMap.h:79
void setIntensityRange(const DRange< 1 > &range)
restricts the range of intensity values for peaks to load
void setRT(CoordinateType coordinate)
Mutable access to the RT coordinate (index 0)
Definition: Peak2D.h:214
PeakFileOptions options_
Definition: FileHandler.h:157
void setParameters(const Param ¶m)
Sets the parameters.
void setCompression(bool compress)
Predicate that determines if a spectrum has a certain scan mode.
Definition: RangeUtils.h:206
static FileTypes::Type getType(const String &filename)
Tries to determine the file type (by name or content)
Description of the experimental settings.
Definition: ExperimentalSettings.h:59
static const std::string NamesOfActivationMethod[SIZE_OF_ACTIVATIONMETHOD]
Names of activation methods.
Definition: Precursor.h:94
Not implemented exception.
Definition: Exception.h:436
In-Memory representation of a mass spectrometry experiment.
Definition: MSExperiment.h:77
IMType
Definition: FileConverter.cpp:153
Predicate that determines if a spectrum was generated using any activation method given in the constr...
Definition: RangeUtils.h:342
Int toInt() const
Conversion to int.
Param copy(const String &prefix, bool remove_prefix=false) const
Returns a new Param object containing all entries that start with prefix.
bool hasSubstring(const String &string) const
true if String contains the string, false otherwise
const FloatDataArrays & getFloatDataArrays() const
Returns a const reference to the float meta data arrays.
No progress logging.
Definition: ProgressLogger.h:74
void store(const String &filename, const PeakMap &map) const
Stores a map in an MzML file.
OpenMS feature file (.featureXML)
Definition: FileTypes.h:65
void load(const String &filename, ConsensusMap &map)
Loads a consensus map from file and calls updateRanges.
void store(const String &filename, const MapType &map) const
Stores a map in a MzData file.
void transform(const String &filename_in, Interfaces::IMSDataConsumer *consumer, bool skip_full_count=false)
Transforms a map while loading using the supplied MSDataConsumer.
Predicate that determines if the isolation window covers ANY of the given m/z values.
Definition: RangeUtils.h:662
void transform(const String &filename_in, Interfaces::IMSDataConsumer *consumer, bool skip_full_count=false, bool skip_first_pass=false)
Transforms a map while loading using the supplied MSDataConsumer.
void setMZRange(const DRange< 1 > &range)
restricts the range of MZ values for peaks to load
Represents the peptide hits for a spectrum.
Definition: PeptideIdentification.h:62
Size applyMemberFunction(Size(Type::*member_function)())
Applies a member function of Type to the container itself and all features (including subordinates)....
Definition: FeatureMap.h:280
no ion mobility
Definition: FileConverter.cpp:155
PeakFileOptions & getOptions()
Mutable access to the options for loading/storing.
void load(const String &filename, ConsensusMap &consensus_map)
Loads a EDTA file into a consensusXML.
Type
Actual file types enum.
Definition: FileTypes.h:58
void setChromatograms(const std::vector< MSChromatogram > &chromatograms)
sets the chromatogram list
QString toQString() const
Conversion to Qt QString.
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...
PeakMap MapType
Definition: PeakPickerIterative.cpp:84
Used to load and store idXML files.
Definition: IdXMLFile.h:63
DTA2D File adapter.
Definition: DTA2DFile.h:63
File adapter for MzML files.
Definition: MzMLFile.h:55
void store(const String &filename, const MapType &map) const
Stores a map in a MzXML file.
double list
Definition: DataValue.h:72
A basic LC-MS feature.
Definition: BaseFeature.h:56
bool loadExperiment(const String &filename, MSExperiment &exp, FileTypes::Type force_type=FileTypes::UNKNOWN, ProgressLogger::LogType log=ProgressLogger::NONE, const bool rewrite_source_file=true, const bool compute_hash=true)
Loads a file into an MSExperiment.
virtual void init(const PeakIterator &it_begin, const PeakIterator &it_end)
Set the start and endpoint of the raw data interval, for which signal to noise ratios will be estimat...
Definition: SignalToNoiseEstimator.h:109
void sortSpectra(bool sort_mz=true)
Sorts the data points by retention time.
Predicate that determines if a spectrum has a certain precursor charge as given in the constructor li...
Definition: RangeUtils.h:443
void setCharge(const ChargeType &ch)
Set charge state.
ion mobility frame is stacked in a single spectrum
Definition: FileConverter.cpp:156
MzData file (.mzData)
Definition: FileTypes.h:63
A more convenient string class.
Definition: String.h:58
void store(const String &filename, const PeakMap &experiment, bool compact=false)
stores the experiment data in a MascotGenericFile that can be used as input for MASCOT shell executio...
void convertSpectraToChromatograms(ExperimentType &exp, bool remove_spectra=false, bool force_conversion=false)
converts e.g. SRM spectra to chromatograms
Definition: ChromatogramTools.h:137
Class to hold strings, numeric values, lists of strings and lists of numeric values.
Definition: DataValue.h:56
general comma separated files format (might also be tab or space separated!!!), data should be regula...
Definition: FileTypes.h:94
Thermo Raw File (.raw)
Definition: FileTypes.h:115
DataType valueType() const
returns the type of value stored
Definition: DataValue.h:365
bool encloses(const PositionType &position) const
Checks whether this range contains a certain point.
Definition: DRange.h:174
void setRTRange(const DRange< 1 > &range)
void expandIMSpectrum(const MSSpectrum &tmps, std::vector< MSSpectrum > &result)
Expands a single MSSpectrum (single frame) into individual ion mobility spectrum.
Definition: FileConverter.cpp:226
An class that uses on-disk caching to read and write spectra and chromatograms.
Definition: CachedMzMLHandler.h:66
HandleSetType::const_iterator const_iterator
Definition: ConsensusFeature.h:76
DriftTimeUnit getDriftTimeUnit() const
Returns the ion mobility drift time unit.
Polarity
Polarity of the ion source.
Definition: IonSource.h:140
void setWriteIndex(bool write_index)
Whether to write an index at the end of the file (e.g. indexedmzML file format)
void addSpectrum(const MSSpectrum &spectrum)
adds a spectrum to the list
void setForceMQCompatability(bool forceMQ)
[mzXML only!] Whether to write a scan-index and meta data to indicate a Thermo FTMS/ITMS instrument (...
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
bool empty() const
Definition: MSExperiment.h:137
std::vector< SpectrumType >::iterator Iterator
Mutable iterator.
Definition: MSExperiment.h:111
#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
void setCompression(const std::string &compression)
Set compression using a string mapping to enum NumpressCompression.
Definition: MSNumpressCoder.h:148
The representation of a 1D spectrum.
Definition: MSSpectrum.h:67
std::vector< double > DoubleList
Vector of double precision real types.
Definition: ListUtils.h:62
bool estimate_fixed_point
Whether to estimate the fixed point used for encoding (highly recommended)
Definition: MSNumpressCoder.h:122
LogType
Possible log types.
Definition: ProgressLogger.h:70
Predicate that determines if a peak lies inside/outside a specific intensity range.
Definition: RangeUtils.h:526
void clear(bool clear_meta_data)
Clears all data and meta data.
static const std::string NamesOfPolarity[SIZE_OF_POLARITY]
Names of polarity of the ion source.
Definition: IonSource.h:148
std::vector< Int > IntList
Vector of signed integers.
Definition: ListUtils.h:55
File adapter for MzData files.
Definition: MzDataFile.h:53
Facilitates file handling by file type recognition.
Definition: FileHandler.h:62
Transforming and cached writing consumer of MS data.
Definition: MSDataCachedConsumer.h:54
const std::vector< PeptideIdentification > & getUnassignedPeptideIdentifications() const
non-mutable access to the unassigned peptide identifications
void writeMetadata(MapType exp, String out_meta, bool addCacheMetaValue=false)
Write only the meta data of an MSExperiment.
double toDouble() const
Conversion to double.
static Type nameToType(const String &name)
Converts a file type name into a Type.
integer value
Definition: DataValue.h:68
Estimates the signal/noise (S/N) ratio of each data point in a scan by using the median (histogram ba...
Definition: SignalToNoiseEstimatorMedian.h:80
Definition: InstrumentSettings.h:69
void setDriftTimeUnit(DriftTimeUnit dt)
Sets the ion mobility drift time unit.
int main(int argc, const char **argv)
Definition: INIFileEditor.cpp:73
static void convert(UInt64 const input_map_index, PeakMap &input_map, ConsensusMap &output_map, Size n=-1)
Similar to convert for FeatureMaps.
PeakFileOptions & getOptions()
Mutable access to the options for loading/storing.
bool split(const char splitter, std::vector< String > &substrings, bool quote_protect=false) const
Splits a string into substrings using splitter as delimiter.
PeakFileOptions & getOptions()
Mutable access to the options for loading/storing.
Comparator by RT position.
Definition: Peak2D.h:275
String extractCachedMetaFilename(const String &in)
Definition: FileConverter.cpp:136
OPENMS_UINT64_TYPE UInt64
Unsigned integer type (64bit)
Definition: Types.h:77
IMType determineIMType(const MSExperiment &exp)
Definition: FileConverter.cpp:160
Returns FactoryProduct* based on the name of the desired concrete FactoryProduct.
Definition: Factory.h:61
Invalid conversion exception.
Definition: Exception.h:362