OnDiscMSExperiment Class Reference

Representation of a mass spectrometry experiment on disk. More...

#include <OpenMS/KERNEL/OnDiscMSExperiment.h>

Public Member Functions
	OnDiscMSExperiment ()
	Constructor. More...
bool	openFile (const String &filename, bool skipMetaData=false)
	Open a specific file on disk. More...
	OnDiscMSExperiment (const OnDiscMSExperiment &source)
	Copy constructor. More...
bool	operator== (const OnDiscMSExperiment &rhs) const
	Equality operator. More...
bool	operator!= (const OnDiscMSExperiment &rhs) const
	Inequality operator. More...
bool	isSortedByRT () const
	Checks if all spectra are sorted with respect to ascending RT. More...
Size	size () const
	alias for getNrSpectra More...
bool	empty () const
	returns whether spectra are empty More...
Size	getNrSpectra () const
	get the total number of spectra available More...
Size	getNrChromatograms () const
	get the total number of chromatograms available More...
boost::shared_ptr< const ExperimentalSettings >	getExperimentalSettings () const
	returns the meta information of this experiment (const access) More...
MSSpectrum	operator[] (Size n)
	alias for getSpectrum More...
MSSpectrum	getSpectrum (Size id)
	returns a single spectrum More...
OpenMS::Interfaces::SpectrumPtr	getSpectrumById (Size id)
	returns a single spectrum More...
MSChromatogram	getChromatogram (Size id)
	returns a single chromatogram More...
OpenMS::Interfaces::ChromatogramPtr	getChromatogramById (Size id)
	returns a single chromatogram More...
void	setSkipXMLChecks (bool skip)
	sets whether to skip some XML checks and be fast instead More...

Protected Attributes
String	filename_
	The filename of the underlying data file. More...
IndexedMzMLFile	indexed_mzml_file_
	The index of the underlying data file. More...
boost::shared_ptr< PeakMap >	meta_ms_experiment_
	The meta-data. More...

Private Types
typedef ChromatogramPeak	ChromatogramPeakT
typedef Peak1D	PeakT

Private Member Functions
OnDiscMSExperiment &	operator= (const OnDiscMSExperiment &)
	Private Assignment operator -> we cannot copy file streams in IndexedMzMLFile. More...
void	loadMetaData_ (const String &filename)

Detailed Description

Representation of a mass spectrometry experiment on disk.

Note

This implementation is not thread-safe since it keeps internally a single file access pointer which it moves when accessing a specific data item. Please provide a separate copy to each thread, e.g.

#pragma omp parallel for firstprivate(ondisc_map) 

Member Typedef Documentation

ChromatogramPeakT

typedef ChromatogramPeak ChromatogramPeakT

private

PeakT

typedef Peak1D PeakT

private

Constructor & Destructor Documentation

OnDiscMSExperiment() [1/2]

OnDiscMSExperiment ( )

inline

Constructor.

This initializes the object, use openFile to open a file.

OnDiscMSExperiment() [2/2]

OnDiscMSExperiment ( const OnDiscMSExperiment &  source )

inline

Copy constructor.

Member Function Documentation

empty()

bool empty ( ) const

inline

returns whether spectra are empty

References IndexedMzMLFile::getNrSpectra(), and OnDiscMSExperiment::indexed_mzml_file_.

getChromatogram()

MSChromatogram getChromatogram ( Size  id )

inline

returns a single chromatogram

TODO: make this more efficient by reducing the copying

References IndexedMzMLFile::getChromatogramById(), OnDiscMSExperiment::indexed_mzml_file_, OnDiscMSExperiment::meta_ms_experiment_, ChromatogramPeak::setIntensity(), and ChromatogramPeak::setRT().

Referenced by PeakPickerHiRes::pickExperiment(), and IndexedMzMLFileLoader::store().

getChromatogramById()

OpenMS::Interfaces::ChromatogramPtr getChromatogramById ( Size  id )

inline

returns a single chromatogram

References IndexedMzMLFile::getChromatogramById(), and OnDiscMSExperiment::indexed_mzml_file_.

getExperimentalSettings()

boost::shared_ptr<const ExperimentalSettings> getExperimentalSettings ( ) const

inline

returns the meta information of this experiment (const access)

References OnDiscMSExperiment::meta_ms_experiment_.

Referenced by PeakPickerHiRes::pickExperiment(), and IndexedMzMLFileLoader::store().

getNrChromatograms()

Size getNrChromatograms ( ) const

inline

get the total number of chromatograms available

References IndexedMzMLFile::getNrChromatograms(), and OnDiscMSExperiment::indexed_mzml_file_.

Referenced by PeakPickerHiRes::pickExperiment(), and IndexedMzMLFileLoader::store().

getNrSpectra()

Size getNrSpectra ( ) const

inline

get the total number of spectra available

References IndexedMzMLFile::getNrSpectra(), and OnDiscMSExperiment::indexed_mzml_file_.

Referenced by PeakPickerHiRes::pickExperiment(), OnDiscMSExperiment::size(), and IndexedMzMLFileLoader::store().

getSpectrum()

MSSpectrum getSpectrum ( Size  id )

inline

returns a single spectrum

TODO: make this more efficient by reducing the copying

References IndexedMzMLFile::getSpectrumById(), OnDiscMSExperiment::indexed_mzml_file_, OnDiscMSExperiment::meta_ms_experiment_, Peak1D::setIntensity(), and Peak1D::setMZ().

Referenced by OnDiscMSExperiment::operator[](), and IndexedMzMLFileLoader::store().

getSpectrumById()

OpenMS::Interfaces::SpectrumPtr getSpectrumById ( Size  id )

inline

returns a single spectrum

References IndexedMzMLFile::getSpectrumById(), and OnDiscMSExperiment::indexed_mzml_file_.

isSortedByRT()

bool isSortedByRT ( ) const

inline

Checks if all spectra are sorted with respect to ascending RT.

Note that we cannot check whether all spectra are sorted (except if we were to load them all and check).

References OnDiscMSExperiment::meta_ms_experiment_.

loadMetaData_()

void loadMetaData_ ( const String &  filename )

inlineprivate

References OnDiscMSExperiment::meta_ms_experiment_, and PeakFileOptions::setFillData().

Referenced by OnDiscMSExperiment::openFile().

openFile()

bool openFile ( const String &  filename, bool  skipMetaData = false  )

inline

Open a specific file on disk.

This tries to read the indexed mzML by parsing the index and then reading the meta information into memory.

Returns

Whether the parsing of the file was successful (if false, the file most likely was not an indexed mzML file)

References OnDiscMSExperiment::filename_, IndexedMzMLFile::getParsingSuccess(), OnDiscMSExperiment::indexed_mzml_file_, OnDiscMSExperiment::loadMetaData_(), and IndexedMzMLFile::openFile().

Referenced by IndexedMzMLFileLoader::load().

operator!=()

bool operator!= ( const OnDiscMSExperiment &  rhs ) const

inline

Inequality operator.

References OnDiscMSExperiment::operator==().

operator=()

OnDiscMSExperiment& operator= ( const OnDiscMSExperiment &  )

private

Private Assignment operator -> we cannot copy file streams in IndexedMzMLFile.

Referenced by OnDiscMSExperiment::setSkipXMLChecks().

operator==()

bool operator== ( const OnDiscMSExperiment &  rhs ) const

inline

Equality operator.

This only checks whether the underlying file is the same and the parsed meta-information is the same. Note that the file reader (e.g. the std::ifstream of the file) might be in a different state.

References OnDiscMSExperiment::filename_, and OnDiscMSExperiment::meta_ms_experiment_.

Referenced by OnDiscMSExperiment::operator!=().

operator[]()

MSSpectrum operator[] ( Size  n )

inline

alias for getSpectrum

References OnDiscMSExperiment::getSpectrum().

setSkipXMLChecks()

void setSkipXMLChecks ( bool  skip )

inline

sets whether to skip some XML checks and be fast instead

References OnDiscMSExperiment::indexed_mzml_file_, OnDiscMSExperiment::operator=(), and IndexedMzMLFile::setSkipXMLChecks().

size()

Size size ( ) const

inline

alias for getNrSpectra

References OnDiscMSExperiment::getNrSpectra().

Referenced by PeakPickerHiRes::pickExperiment().

Member Data Documentation

filename_

String filename_

protected

The filename of the underlying data file.

Referenced by OnDiscMSExperiment::openFile(), and OnDiscMSExperiment::operator==().

indexed_mzml_file_

IndexedMzMLFile indexed_mzml_file_

protected

The index of the underlying data file.

Referenced by OnDiscMSExperiment::empty(), OnDiscMSExperiment::getChromatogram(), OnDiscMSExperiment::getChromatogramById(), OnDiscMSExperiment::getNrChromatograms(), OnDiscMSExperiment::getNrSpectra(), OnDiscMSExperiment::getSpectrum(), OnDiscMSExperiment::getSpectrumById(), OnDiscMSExperiment::openFile(), and OnDiscMSExperiment::setSkipXMLChecks().

meta_ms_experiment_

boost::shared_ptr<PeakMap> meta_ms_experiment_

protected

The meta-data.

Referenced by OnDiscMSExperiment::getChromatogram(), OnDiscMSExperiment::getExperimentalSettings(), OnDiscMSExperiment::getSpectrum(), OnDiscMSExperiment::isSortedByRT(), OnDiscMSExperiment::loadMetaData_(), and OnDiscMSExperiment::operator==().