XTandem input file. More...

#include <OpenMS/FORMAT/XTandemInfile.h>

Inheritance diagram for XTandemInfile:

Public Types
enum	ErrorUnit { DALTONS = 0, PPM }
	error unit, either Da or ppm More...

enum	MassType { MONOISOTOPIC = 0, AVERAGE }
	Mass type of the precursor, either monoisotopic or average. More...

Public Member Functions
	XTandemInfile ()
	constructor More...

virtual	~XTandemInfile ()
	constructor More...

void	setFragmentMassTolerance (double tolerance)
	setter for the fragment mass tolerance More...

double	getFragmentMassTolerance () const
	returns the fragment mass tolerance More...

void	setPrecursorMassTolerancePlus (double tol)
	sets the precursor mass tolerance (plus only) More...

double	getPrecursorMassTolerancePlus () const
	returns the precursor mass tolerance (plus only) More...

void	setPrecursorMassToleranceMinus (double tol)
	set the precursor mass tolerance (minus only) More...

double	getPrecursorMassToleranceMinus () const
	returns the precursor mass tolerance (minus only) More...

void	setPrecursorErrorType (MassType mono_isotopic)
	sets the precursor mass type More...

MassType	getPrecursorErrorType () const
	returns the precursor mass type More...

void	setFragmentMassErrorUnit (ErrorUnit unit)
	sets the fragment mass error unit (Da, ppm) More...

ErrorUnit	getFragmentMassErrorUnit () const
	returns the fragment mass error unit (Da, ppm) More...

void	setPrecursorMassErrorUnit (ErrorUnit unit)
	sets the precursor mass error unit (Da, ppm) More...

ErrorUnit	getPrecursorMassErrorUnit () const
	returns the precursor mass error unit (Da, ppm) More...

void	setNumberOfThreads (UInt threads)
	sets the number of threads used during the identifications More...

UInt	getNumberOfThreads () const
	returns the number of threads More...

void	setModifications (const ModificationDefinitionsSet &mods)
	sets the modifications using a modification definitions set More...

const ModificationDefinitionsSet &	getModifications () const
	returns the modifications set, using a modification definitions set More...

void	setOutputFilename (const String &output)
	sets the output filename More...

const String &	getOutputFilename () const
	returns the output filename More...

void	setInputFilename (const String &input_file)
	sets the input filename More...

const String &	getInputFilename () const
	returns the input filename More...

void	setTaxonomyFilename (const String &filename)
	set the filename of the taxonomy file More...

const String &	getTaxonomyFilename () const
	returns the filename of the taxonomy file More...

void	setDefaultParametersFilename (const String &filename)
	sets the default parameters file More...

const String &	getDefaultParametersFilename () const
	returns the default parameters file More...

void	setTaxon (const String &taxon)
	sets the taxon used in the taxonomy file More...

const String &	getTaxon () const
	returns the taxon used in the taxonomy file More...

void	setMaxPrecursorCharge (Int max_charge)
	sets the max precursor charge More...

Int	getMaxPrecursorCharge () const
	returns the max precursor charge More...

void	setNumberOfMissedCleavages (UInt missed_cleavages)
	sets the number of missed cleavages allowed More...

UInt	getNumberOfMissedCleavages () const
	returns the number of missed cleavages allowed More...

void	setOutputResults (String result)
	sets the output result type ("all", "valid" or "stochastic") More...

String	getOutputResults () const
	returns the output result type ("all", "valid" or "stochastic") More...

void	setMaxValidEValue (double value)
	sets the max valid E-value allowed in the list More...

double	getMaxValidEValue () const
	returns the max valid E-value allowed in the list More...

void	setSemiCleavage (const bool semi_cleavage)
	set state of semi cleavage More...

void	setAllowIsotopeError (const bool allow_isotope_error)
	set if misassignment of precursor to first and second 13C isotopic peak should also be considered More...

bool	getNoiseSuppression () const
	get state of noise suppression More...

void	setNoiseSuppression (const bool noise_suppression)
	set state of noise suppression More...

void	setCleavageSite (const String &cleavage_site)
	set the cleavage site with a X! Tandem conform regex More...

const String &	getCleavageSite () const
	returns the cleavage site regex More...

void	write (const String &filename, bool ignore_member_parameters=false, bool force_default_mods=false)
	Writes the X! Tandem input file to the given filename. More...

Public Member Functions inherited from XMLFile
	XMLFile ()
	Default constructor. More...

	XMLFile (const String &schema_location, const String &version)
	Constructor that sets the schema location. More...

virtual	~XMLFile ()
	Destructor. More...

bool	isValid (const String &filename, std::ostream &os)
	Checks if a file validates against the XML schema. More...

const String &	getVersion () const
	return the version of the schema More...

Protected Member Functions
	XTandemInfile (const XTandemInfile &rhs)

XTandemInfile &	operator= (const XTandemInfile &rhs)

void	writeTo_ (std::ostream &os, bool ignore_member_parameters)

void	writeNote_ (std::ostream &os, const String &label, const String &value)

void	writeNote_ (std::ostream &os, const String &label, const char *value)

void	writeNote_ (std::ostream &os, const String &label, bool value)

String	convertModificationSet_ (const std::set< ModificationDefinition > &mods, std::map< String, double > &affected_origins) const
	Converts the given set of Modifications into a format compatible to X!Tandem. More...

Protected Member Functions inherited from XMLFile
void	parse_ (const String &filename, XMLHandler *handler)
	Parses the XML file given by `filename` using the handler given by `handler`. More...

void	save_ (const String &filename, XMLHandler *handler) const
	Stores the contents of the XML handler given by `handler` in the file given by `filename`. More...

void	enforceEncoding_ (const String &encoding)

Protected Attributes
double	fragment_mass_tolerance_

double	precursor_mass_tolerance_plus_

double	precursor_mass_tolerance_minus_

ErrorUnit	fragment_mass_error_unit_

ErrorUnit	precursor_mass_error_unit_

MassType	fragment_mass_type_

MassType	precursor_mass_type_

UInt	max_precursor_charge_

double	precursor_lower_mz_

double	fragment_lower_mz_

UInt	number_of_threads_

UInt	batch_size_

ModificationDefinitionsSet	modifications_

String	input_filename_

String	output_filename_

String	taxonomy_file_

String	taxon_

String	cleavage_site_

bool	semi_cleavage_
	semi cleavage More...

bool	allow_isotope_error_

UInt	number_of_missed_cleavages_

String	default_parameters_file_

String	output_results_

double	max_valid_evalue_

bool	force_default_mods_

Protected Attributes inherited from XMLFile
String	schema_location_
	XML schema file location. More...

String	schema_version_
	Version string. More...

String	enforced_encoding_
	Encoding string that replaces the encoding (system dependent or specified in the XML). Disabled if empty. Used as a workaround for XTandem output xml. More...

Detailed Description

XTandem input file.

This class is able to load/write a X!Tandem configuration file.

These files store parameters within 'note' tags, e.g.,

  <note type="input" label="spectrum, fragment monoisotopic mass error">0.4</note>
	<note type="input" label="output, proteins">yes</note>

Member Enumeration Documentation

◆ ErrorUnit

enum ErrorUnit

error unit, either Da or ppm

Enumerator
DALTONS
PPM

◆ MassType

enum MassType

Mass type of the precursor, either monoisotopic or average.

Enumerator
MONOISOTOPIC
AVERAGE

Constructor & Destructor Documentation

◆ XTandemInfile() [1/2]

XTandemInfile ( )

constructor

◆ ~XTandemInfile()

virtual ~XTandemInfile ( )

virtual

constructor

◆ XTandemInfile() [2/2]

XTandemInfile ( const XTandemInfile & rhs )

protected

Member Function Documentation

◆ convertModificationSet_()

String convertModificationSet_	(	const std::set< ModificationDefinition > &	mods,
		std::map< String, double > &	affected_origins
	)		const

protected

Converts the given set of Modifications into a format compatible to X!Tandem.

The set affected_origins can be used to avoid duplicate modifications, which are not supported in X! Tandem. Currently, a warning message is printed. Also, if a fixed mod is already given, a corresponding variable mods needs to have its delta mass reduced by the fixed modifications mass. This is also done automatically here.

Parameters

mods	The modifications to convert
affected_origins	Set of origins, which were used previously. Will be augmented with the current mods.

Returns: An X! Tandem compatible string representation.

◆ getCleavageSite()

const String& getCleavageSite ( ) const

returns the cleavage site regex

◆ getDefaultParametersFilename()

const String& getDefaultParametersFilename ( ) const

returns the default parameters file

◆ getFragmentMassErrorUnit()

ErrorUnit getFragmentMassErrorUnit ( ) const

returns the fragment mass error unit (Da, ppm)

◆ getFragmentMassTolerance()

double getFragmentMassTolerance ( ) const

returns the fragment mass tolerance

◆ getInputFilename()

const String& getInputFilename ( ) const

returns the input filename

◆ getMaxPrecursorCharge()

Int getMaxPrecursorCharge ( ) const

returns the max precursor charge

◆ getMaxValidEValue()

double getMaxValidEValue ( ) const

returns the max valid E-value allowed in the list

◆ getModifications()

const ModificationDefinitionsSet& getModifications ( ) const

returns the modifications set, using a modification definitions set

◆ getNoiseSuppression()

bool getNoiseSuppression ( ) const

get state of noise suppression

◆ getNumberOfMissedCleavages()

UInt getNumberOfMissedCleavages ( ) const

returns the number of missed cleavages allowed

◆ getNumberOfThreads()

UInt getNumberOfThreads ( ) const

returns the number of threads

◆ getOutputFilename()

const String& getOutputFilename ( ) const

returns the output filename

◆ getOutputResults()

String getOutputResults ( ) const

returns the output result type ("all", "valid" or "stochastic")

◆ getPrecursorErrorType()

MassType getPrecursorErrorType ( ) const

returns the precursor mass type

◆ getPrecursorMassErrorUnit()

ErrorUnit getPrecursorMassErrorUnit ( ) const

returns the precursor mass error unit (Da, ppm)

◆ getPrecursorMassToleranceMinus()

double getPrecursorMassToleranceMinus ( ) const

returns the precursor mass tolerance (minus only)

◆ getPrecursorMassTolerancePlus()

double getPrecursorMassTolerancePlus ( ) const

returns the precursor mass tolerance (plus only)

◆ getTaxon()

const String& getTaxon ( ) const

returns the taxon used in the taxonomy file

◆ getTaxonomyFilename()

const String& getTaxonomyFilename ( ) const

returns the filename of the taxonomy file

◆ operator=()

XTandemInfile& operator= ( const XTandemInfile & rhs )

protected

◆ setAllowIsotopeError()

void setAllowIsotopeError ( const bool allow_isotope_error )

set if misassignment of precursor to first and second 13C isotopic peak should also be considered

◆ setCleavageSite()

void setCleavageSite ( const String & cleavage_site )

set the cleavage site with a X! Tandem conform regex

◆ setDefaultParametersFilename()

void setDefaultParametersFilename ( const String & filename )

sets the default parameters file

◆ setFragmentMassErrorUnit()

void setFragmentMassErrorUnit ( ErrorUnit unit )

sets the fragment mass error unit (Da, ppm)

◆ setFragmentMassTolerance()

void setFragmentMassTolerance ( double tolerance )

setter for the fragment mass tolerance

◆ setInputFilename()

void setInputFilename ( const String & input_file )

sets the input filename

◆ setMaxPrecursorCharge()

void setMaxPrecursorCharge ( Int max_charge )

sets the max precursor charge

◆ setMaxValidEValue()

void setMaxValidEValue ( double value )

sets the max valid E-value allowed in the list

◆ setModifications()

void setModifications ( const ModificationDefinitionsSet & mods )

sets the modifications using a modification definitions set

◆ setNoiseSuppression()

void setNoiseSuppression ( const bool noise_suppression )

set state of noise suppression

◆ setNumberOfMissedCleavages()

void setNumberOfMissedCleavages ( UInt missed_cleavages )

sets the number of missed cleavages allowed

◆ setNumberOfThreads()

void setNumberOfThreads ( UInt threads )

sets the number of threads used during the identifications

◆ setOutputFilename()

void setOutputFilename ( const String & output )

sets the output filename

◆ setOutputResults()

void setOutputResults ( String result )

sets the output result type ("all", "valid" or "stochastic")

◆ setPrecursorErrorType()

void setPrecursorErrorType ( MassType mono_isotopic )

sets the precursor mass type

◆ setPrecursorMassErrorUnit()

void setPrecursorMassErrorUnit ( ErrorUnit unit )

sets the precursor mass error unit (Da, ppm)

◆ setPrecursorMassToleranceMinus()

void setPrecursorMassToleranceMinus ( double tol )

set the precursor mass tolerance (minus only)

◆ setPrecursorMassTolerancePlus()

void setPrecursorMassTolerancePlus ( double tol )

sets the precursor mass tolerance (plus only)

◆ setSemiCleavage()

void setSemiCleavage ( const bool semi_cleavage )

set state of semi cleavage

◆ setTaxon()

void setTaxon ( const String & taxon )

sets the taxon used in the taxonomy file

◆ setTaxonomyFilename()

void setTaxonomyFilename ( const String & filename )

set the filename of the taxonomy file

◆ write()

void write	(	const String &	filename,
		bool	ignore_member_parameters = `false`,
		bool	force_default_mods = `false`
	)

Writes the X! Tandem input file to the given filename.

If ignore_member_parameters is true, only a very limited number of tags fed by member variables (i.e. in, out, database/taxonomy) is written.

Parameters

filename	the name of the file which is written
ignore_member_parameters	Do not write tags for class members
force_default_mods	Force writing of mods covered by special parameters

Exceptions

UnableToCreateFile is thrown if the given file could not be created

◆ writeNote_() [1/3]

void writeNote_	(	std::ostream &	os,
		const String &	label,
		const String &	value
	)

protected

◆ writeNote_() [2/3]

void writeNote_	(	std::ostream &	os,
		const String &	label,
		const char *	value
	)

protected

◆ writeNote_() [3/3]

void writeNote_	(	std::ostream &	os,
		const String &	label,
		bool	value
	)

protected

◆ writeTo_()

void writeTo_	(	std::ostream &	os,
		bool	ignore_member_parameters
	)

protected

Member Data Documentation

◆ allow_isotope_error_

bool allow_isotope_error_

protected

◆ batch_size_

UInt batch_size_

protected

◆ cleavage_site_

String cleavage_site_

protected

◆ default_parameters_file_

String default_parameters_file_

protected

◆ force_default_mods_

bool force_default_mods_

protected

◆ fragment_lower_mz_

double fragment_lower_mz_

protected

◆ fragment_mass_error_unit_

ErrorUnit fragment_mass_error_unit_

protected

◆ fragment_mass_tolerance_

double fragment_mass_tolerance_

protected

◆ fragment_mass_type_

MassType fragment_mass_type_

protected

◆ input_filename_

String input_filename_

protected

◆ max_precursor_charge_

UInt max_precursor_charge_

protected

◆ max_valid_evalue_

double max_valid_evalue_

protected

◆ modifications_

ModificationDefinitionsSet modifications_

protected

◆ number_of_missed_cleavages_

UInt number_of_missed_cleavages_

protected

◆ number_of_threads_

UInt number_of_threads_

protected

◆ output_filename_

String output_filename_

protected

◆ output_results_

String output_results_

protected

◆ precursor_lower_mz_

double precursor_lower_mz_

protected

◆ precursor_mass_error_unit_

ErrorUnit precursor_mass_error_unit_

protected

◆ precursor_mass_tolerance_minus_

double precursor_mass_tolerance_minus_

protected

◆ precursor_mass_tolerance_plus_

double precursor_mass_tolerance_plus_

protected

◆ precursor_mass_type_

MassType precursor_mass_type_

protected

◆ semi_cleavage_

bool semi_cleavage_

protected

semi cleavage

◆ taxon_

String taxon_

protected

◆ taxonomy_file_

String taxonomy_file_

protected

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Enumeration Documentation

◆ ErrorUnit

◆ MassType

Constructor & Destructor Documentation

◆ XTandemInfile() [1/2]

◆ ~XTandemInfile()

◆ XTandemInfile() [2/2]

Member Function Documentation

◆ convertModificationSet_()

◆ getCleavageSite()

◆ getDefaultParametersFilename()

◆ getFragmentMassErrorUnit()

◆ getFragmentMassTolerance()

◆ getInputFilename()

◆ getMaxPrecursorCharge()

◆ getMaxValidEValue()

◆ getModifications()

◆ getNoiseSuppression()

◆ getNumberOfMissedCleavages()

◆ getNumberOfThreads()

◆ getOutputFilename()

◆ getOutputResults()

◆ getPrecursorErrorType()

◆ getPrecursorMassErrorUnit()

◆ getPrecursorMassToleranceMinus()

◆ getPrecursorMassTolerancePlus()

◆ getTaxon()

◆ getTaxonomyFilename()

◆ operator=()

◆ setAllowIsotopeError()

◆ setCleavageSite()

◆ setDefaultParametersFilename()

◆ setFragmentMassErrorUnit()

◆ setFragmentMassTolerance()

◆ setInputFilename()

◆ setMaxPrecursorCharge()

◆ setMaxValidEValue()

◆ setModifications()

◆ setNoiseSuppression()

◆ setNumberOfMissedCleavages()

◆ setNumberOfThreads()

◆ setOutputFilename()

◆ setOutputResults()

◆ setPrecursorErrorType()

◆ setPrecursorMassErrorUnit()

◆ setPrecursorMassToleranceMinus()

◆ setPrecursorMassTolerancePlus()

◆ setSemiCleavage()

◆ setTaxon()

◆ setTaxonomyFilename()

◆ write()

◆ writeNote_() [1/3]

◆ writeNote_() [2/3]

◆ writeNote_() [3/3]

◆ writeTo_()

Member Data Documentation

◆ allow_isotope_error_

◆ batch_size_

◆ cleavage_site_

◆ default_parameters_file_

◆ force_default_mods_

◆ fragment_lower_mz_

◆ fragment_mass_error_unit_

◆ fragment_mass_tolerance_

◆ fragment_mass_type_

◆ input_filename_

◆ max_precursor_charge_

◆ max_valid_evalue_

◆ modifications_

◆ number_of_missed_cleavages_

◆ number_of_threads_

◆ output_filename_

◆ output_results_

◆ precursor_lower_mz_

◆ precursor_mass_error_unit_