ModificationsDB Class Reference

database which holds all residue modifications from UniMod More...

#include <OpenMS/CHEMISTRY/ModificationsDB.h>

Inheritance diagram for ModificationsDB:

Public Member Functions
Size	getNumberOfModifications () const
	Returns the number of modifications read from the unimod.xml file. More...
const ResidueModification &	getModification (Size index) const
	Returns the modification with the given index. More...
void	searchModifications (std::set< const ResidueModification *> &mods, const String &mod_name, const String &residue="", ResidueModification::TermSpecificity term_spec=ResidueModification::NUMBER_OF_TERM_SPECIFICITY) const
	Collects all modifications which have the given name as synonym. More...
const ResidueModification &	getModification (const String &mod_name, const String &residue="", ResidueModification::TermSpecificity term_spec=ResidueModification::NUMBER_OF_TERM_SPECIFICITY) const
	Returns the modification with the given name. More...
bool	has (String modification) const
	Returns true if the modification exists. More...
void	addModification (ResidueModification *new_mod)
	Add a new modification to ModificationsDB. More...
Size	findModificationIndex (const String &mod_name) const
	Returns the index of the modification in the mods_ vector; a unique name must be given. More...
void	searchModificationsByDiffMonoMass (std::vector< String > &mods, double mass, double max_error, const String &residue="", ResidueModification::TermSpecificity term_spec=ResidueModification::NUMBER_OF_TERM_SPECIFICITY)
	Collects all modifications with matching delta mass. More...
const ResidueModification *	getBestModificationByMonoMass (double mass, double max_error, const String &residue="", ResidueModification::TermSpecificity term_spec=ResidueModification::NUMBER_OF_TERM_SPECIFICITY)
	Returns the best matching modification for the given mass and residue. More...
const ResidueModification *	getBestModificationByDiffMonoMass (double mass, double max_error, const String &residue="", ResidueModification::TermSpecificity term_spec=ResidueModification::NUMBER_OF_TERM_SPECIFICITY)
	Returns the best matching modification for the given delta mass and residue. More...
void	getAllSearchModifications (std::vector< String > &modifications) const
	Collects all modifications that can be used for identification searches. More...

Static Public Member Functions
static ModificationsDB *	getInstance (OpenMS::String unimod_file="CHEMISTRY/unimod.xml", OpenMS::String psimod_file="CHEMISTRY/PSI-MOD.obo", OpenMS::String xlmod_file="CHEMISTRY/XLMOD.obo")
	Returns a pointer to the modifications DB (singleton) More...
static bool	isInstantiated ()
	Check whether ModificationsDB was instantiated before. More...

Protected Member Functions
bool	residuesMatch_ (const String &residue, char origin) const
	Helper function to check if a residue matches the origin for a modification. More...

Protected Attributes
std::vector< ResidueModification * >	mods_
	Stores the modifications. More...
Map< String, std::set< const ResidueModification * > >	modification_names_
	Stores the mappings of (unique) names to the modifications. More...

Static Protected Attributes
static bool	is_instantiated_
	Stores whether ModificationsDB was instantiated before. More...

Private Member Functions
void	readFromOBOFile (const String &filename)
	Adds modifications from a given file in OBO format. More...
void	readFromUnimodXMLFile (const String &filename)
	Adds modifications from a given file in Unimod XML format. More...
Constructors and Destructors
Parameters unimod_file Path to the Unimod XML file psimod_file Path to the PSI-MOD OBO file xlmod_file Path to the XLMOD OBO file
	ModificationsDB (OpenMS::String unimod_file="CHEMISTRY/unimod.xml", OpenMS::String psimod_file="CHEMISTRY/PSI-MOD.obo", OpenMS::String xlmod_file="CHEMISTRY/XLMOD.obo")
	Default constructor. More...
	ModificationsDB (const ModificationsDB &residue_db)
	Copy constructor. More...
virtual	~ModificationsDB ()
	Destructor. More...
Assignment
ModificationsDB &	operator= (const ModificationsDB &aa)
	Assignment operator. More...

Friends
class	CrossLinksDB

Detailed Description

database which holds all residue modifications from UniMod

This singleton class serves as a storage of the available modifications represented by UniMod (www.unimod.org). The modifications are identified by their name and possibly other IDs from UniMod or the PSI-MOD ontology. Modifications can have different specificities, e.g. they can occur only at the termini, anywhere or only at specific amino acids.

The modifications are defined in share/OpenMS/CHEMISTRY/unimod.xml and in share/OpenMS/CHEMISTRY/PSI-MOD.obo. The unimod file can be directly downloaded from unimod.org and replaced if the modifications change.

To add a new modification, not contained in UniMod, one should follow the way described at the unimod.org website and download the file then from unimod.org. The same can be done to add support for the modifications to search engines, e.g. Mascot.

In some scenarios, it might be useful to define different modification databases. This can be done by providing a path when initializing ModificationsDB.

Constructor & Destructor Documentation

ModificationsDB() [1/2]

ModificationsDB ( OpenMS::String  unimod_file = "CHEMISTRY/unimod.xml", OpenMS::String  psimod_file = "CHEMISTRY/PSI-MOD.obo", OpenMS::String  xlmod_file = "CHEMISTRY/XLMOD.obo"  )

private

Default constructor.

ModificationsDB() [2/2]

ModificationsDB ( const ModificationsDB &  residue_db )

private

Copy constructor.

~ModificationsDB()

virtual ~ModificationsDB ( )

privatevirtual

Destructor.

Member Function Documentation

addModification()

void addModification

(

ResidueModification *

new_mod

)

Add a new modification to ModificationsDB.

Exceptions

Exception::InvalidValue

if modification already exists (based on its fullID)

Referenced by RNPxlSearch::RNPxlParameterParsing::getTargetNucleotideToFragmentAdducts().

findModificationIndex()

Size findModificationIndex

(

const String &

mod_name

)

const

Returns the index of the modification in the mods_ vector; a unique name must be given.

Exceptions

Exception::ElementNotFound	if not exactly one matching modification was found
Exception::InvalidValue	if no matching residue or modification were found

getAllSearchModifications()

void getAllSearchModifications

(

std::vector< String > &

modifications

)

const

Collects all modifications that can be used for identification searches.

Referenced by SimpleSearchEngine::registerOptionsAndFlags_(), and RNPxlSearch::registerOptionsAndFlags_().

getBestModificationByDiffMonoMass()

const ResidueModification* getBestModificationByDiffMonoMass	(	double	mass,
		double	max_error,
		const String &	residue = "",
		ResidueModification::TermSpecificity	term_spec = ResidueModification::NUMBER_OF_TERM_SPECIFICITY
	)

Returns the best matching modification for the given delta mass and residue.

Query the modifications DB to get the best matching modification with the given delta mass at the given residue (NULL pointer means no result, maybe the maximal error tolerance needs to be increased). Possible input for CAM modification would be a delta mass of 57 and a residue of "C".

Note

If there are multiple possible matches with equal masses, it will choose the _first_ match which defaults to the first matching UniMod entry.

Parameters

residue	The residue at which the modifications occurs
mass	The monoisotopic mass of the residue including the mass of the modification
max_error	The maximal mass error in the modification search

Returns

A pointer to the best matching modification (or NULL if none was found)

getBestModificationByMonoMass()

const ResidueModification* getBestModificationByMonoMass	(	double	mass,
		double	max_error,
		const String &	residue = "",
		ResidueModification::TermSpecificity	term_spec = ResidueModification::NUMBER_OF_TERM_SPECIFICITY
	)

Returns the best matching modification for the given mass and residue.

Query the modifications DB to get the best matching modification with the given mass at the given residue (NULL pointer means no result, maybe the maximal error tolerance needs to be increased). Possible input for CAM modification would be a mass of 160 and a residue of "C".

Note

If there are multiple possible matches with equal masses, it will choose the _first_ match which defaults to the first matching UniMod entry.

Parameters

residue	The residue at which the modifications occurs
mass	The monoisotopic mass of the residue including the mass of the modification
max_error	The maximal mass error in the modification search

Returns

A pointer to the best matching modification (or NULL if none was found)

getInstance()

static ModificationsDB* getInstance ( OpenMS::String  unimod_file = "CHEMISTRY/unimod.xml", OpenMS::String  psimod_file = "CHEMISTRY/PSI-MOD.obo", OpenMS::String  xlmod_file = "CHEMISTRY/XLMOD.obo"  )

inlinestatic

Returns a pointer to the modifications DB (singleton)

Referenced by RNPxlSearch::RNPxlParameterParsing::getModifications(), SimpleSearchEngine::getModifications_(), RNPxlSearch::RNPxlParameterParsing::getTargetNucleotideToFragmentAdducts(), SimpleSearchEngine::registerOptionsAndFlags_(), and RNPxlSearch::registerOptionsAndFlags_().

getModification() [1/2]

const ResidueModification& getModification

(

Size

index

)

const

Returns the modification with the given index.

Exceptions

Exception::IndexOverflow

if the index is too large

Referenced by RNPxlSearch::RNPxlParameterParsing::getModifications().

getModification() [2/2]

const ResidueModification& getModification	(	const String &	mod_name,
		const String &	residue = "",
		ResidueModification::TermSpecificity	term_spec = ResidueModification::NUMBER_OF_TERM_SPECIFICITY
	)		const

Returns the modification with the given name.

If residue is set, only modifications with matching residue of origin are considered. If term_spec is set, only modifications with matching term specificity are considered.

If more than one matching modification is found, the first one is returned with a warning.

Exceptions

Exception::ElementNotFound	if no modification named mod_name exists (via searchModifications())
Exception::InvalidValue	if no matching modification exists

getNumberOfModifications()

Size getNumberOfModifications

(

)

const

Returns the number of modifications read from the unimod.xml file.

has()

bool has

(

String

modification

)

const

Returns true if the modification exists.

isInstantiated()

static bool isInstantiated ( )

static

Check whether ModificationsDB was instantiated before.

operator=()

ModificationsDB& operator= ( const ModificationsDB &  aa )

private

Assignment operator.

readFromOBOFile()

void readFromOBOFile ( const String &  filename )

private

Adds modifications from a given file in OBO format.

Exceptions

Exception::ParseError

if the file cannot be parsed correctly

readFromUnimodXMLFile()

void readFromUnimodXMLFile ( const String &  filename )

private

Adds modifications from a given file in Unimod XML format.

residuesMatch_()

bool residuesMatch_ ( const String &  residue, char  origin  ) const

protected

Helper function to check if a residue matches the origin for a modification.

searchModifications()

void searchModifications	(	std::set< const ResidueModification *> &	mods,
		const String &	mod_name,
		const String &	residue = "",
		ResidueModification::TermSpecificity	term_spec = ResidueModification::NUMBER_OF_TERM_SPECIFICITY
	)		const

Collects all modifications which have the given name as synonym.

If residue is set, only modifications with matching residue of origin are considered. If term_spec is set, only modifications with matching term specificity are considered. The resulting set of modifications may be empty if no modification exists that fulfills the criteria.

Exceptions

Exception::ElementNotFound	if no modification named mod_name exists
Exception::InvalidValue	if no residue named residue exists

searchModificationsByDiffMonoMass()

void searchModificationsByDiffMonoMass	(	std::vector< String > &	mods,
		double	mass,
		double	max_error,
		const String &	residue = "",
		ResidueModification::TermSpecificity	term_spec = ResidueModification::NUMBER_OF_TERM_SPECIFICITY
	)

Collects all modifications with matching delta mass.

If residue is set, only modifications with matching residue of origin are considered. If term_spec is set, only modifications with matching term specificity are considered.

Friends And Related Function Documentation

CrossLinksDB

friend class CrossLinksDB

friend

Member Data Documentation

is_instantiated_

bool is_instantiated_

staticprotected

Stores whether ModificationsDB was instantiated before.

modification_names_

Map<String, std::set<const ResidueModification*> > modification_names_

protected

Stores the mappings of (unique) names to the modifications.

mods_

std::vector<ResidueModification*> mods_

protected

Stores the modifications.