A representation of a QT cluster used for feature grouping. More...

#include <OpenMS/DATASTRUCTURES/QTCluster.h>

Collaboration diagram for QTCluster:

Classes
class	BulkData
	Class to store the bulk internal data (neighbors, annotations, etc.) More...

struct	Element

struct	Neighbor

Public Types
typedef std::multimap< double, const GridFeature * >	NeighborList

typedef std::unordered_map< Size, NeighborList >	NeighborMapMulti

typedef std::unordered_map< Size, Neighbor >	NeighborMap

typedef std::vector< Element >	Elements

Public Member Functions
	QTCluster (BulkData *const data, bool use_IDs)
	Detailed constructor of the cluster head. More...

	QTCluster ()=delete
	Default constructor not accessible Objects of this class should only exist with a valid BulkData* given. Otherwise most of the member functions are undefined behavior or produce segfaults. More...

	QTCluster (const QTCluster &rhs)=default
	Cheap copy ctor because most of the data lies outside of this class (BulkData*) Be very careful with this copy constructor. The copy will point to the same BulkData object as the given QTCluster. The latter one shouldn't be used anymore. This operation is only allowed because the boost::heap interface needs it. More...

QTCluster &	operator= (const QTCluster &rhs)=default
	Cheap copy assignment, see copy ctor for details. More...

	QTCluster (QTCluster &&rhs)=default
	cheap move ctor because most of the data lies outside of this class (BulkData*) More...

QTCluster &	operator= (QTCluster &&rhs)=default
	cheap move assignment because most of the data lies outside of this class (BulkData*) More...

	~QTCluster ()=default

const GridFeature *	getCenterPoint () const
	Returns the cluster center. More...

Size	getId () const
	returns the clusters id More...

double	getCenterRT () const
	Returns the RT value of the cluster. More...

double	getCenterMZ () const
	Returns the m/z value of the cluster center. More...

Int	getXCoord () const
	Returns the x coordinate in the grid. More...

Int	getYCoord () const
	Returns the y coordinate in the grid. More...

Size	size () const
	Returns the size of the cluster (number of elements, incl. center) More...

bool	operator< (const QTCluster &cluster) const
	Compare by quality. More...

void	add (const GridFeature *const element, double distance)
	Adds a new element/neighbor to the cluster. More...

Elements	getElements () const
	Gets the clustered elements meaning neighbors + cluster center. More...

bool	update (const Elements &removed)
	Updates the cluster after the indicated data points are removed. More...

double	getQuality ()
	Returns the cluster quality and recomputes if necessary. More...

double	getCurrentQuality () const
	Returns the cluster quality without recomputing. More...

const std::set< AASequence > &	getAnnotations ()
	Return the set of peptide sequences annotated to the cluster center. More...

void	setInvalid ()
	Sets current cluster as invalid (also frees some memory) More...

bool	isInvalid () const
	Whether current cluster is invalid. More...

void	initializeCluster ()
	Has to be called before adding elements (calling QTCluster::add) More...

void	finalizeCluster ()
	Has to be called after adding elements (after calling QTCluster::add one or multiple times) More...

Elements	getAllNeighbors () const
	Get all current neighbors. More...

Private Member Functions
void	computeQuality_ ()
	Computes the quality of the cluster. More...

double	optimizeAnnotations_ ()
	Finds the optimal annotation (peptide sequences) for the cluster. More...

void	makeSeqTable_ (std::map< AASequence, std::map< Size, double >> &seq_table) const
	compute seq table, mapping: peptides -> best distance per input map More...

void	recomputeNeighbors_ ()
	report elements that are compatible with the optimal annotation More...

Private Attributes
double	quality_
	Quality of the cluster. More...

BulkData *	data_
	Pointer to data members. More...

bool	valid_
	Whether current cluster is valid. More...

bool	changed_
	Has the cluster changed (if yes, quality needs to be recomputed)? More...

bool	use_IDs_
	Keep track of peptide IDs and use them for matching? More...

bool	collect_annotations_
	Whether initial collection of all neighbors is needed. More...

bool	finalized_
	Whether current cluster is accepting new elements or not (if true, no more new elements allowed) More...

Detailed Description

A representation of a QT cluster used for feature grouping.

Ultimately, a cluster represents a group of corresponding features (or consensus features) from different input maps (feature maps or consensus maps).

Clusters are defined by their center points (one feature each). A cluster also stores a number of potential cluster elements (other features) from different input maps, together with their distances to the cluster center. Every feature that satisfies certain constraints with respect to the cluster center is a potential cluster element. However, since a feature group can only contain one feature from each input map, only the "best" (i.e. closest to the cluster center) such feature is considered a true cluster element. To save memory, only the "best" element for each map is stored inside a cluster.

The QT clustering algorithm has the characteristic of initially producing all possible, overlapping clusters. Iteratively, the best cluster is then extracted and the clustering is recomputed for the remaining points.

In our implementation, multiple rounds of clustering are not necessary. Instead, the clustering is updated in each iteration. This is the reason for temporarily storing all potential cluster elements: When a certain cluster is finalized, its elements have to be removed from the remaining clusters, and affected clusters change their composition. (Note that clusters can also be invalidated by this, if the cluster center is being removed.)

The quality of a cluster is the normalized average distance to the cluster center for present and missing cluster elements. The distance value for missing elements (if the cluster contains no feature from a certain input map) is the user-defined threshold that marks the maximum allowed radius of a cluster.

When adding elements to the cluster, the client needs to call initializeCluster first and the client needs to call finalizeCluster after adding the last element. After finalizeCluster, the client may not add any more elements through the add function (the client must call initializeCluster again before adding new elements).

If use_id_ is set, clusters are extended only with elements that have at least one matching ID. Quality is then computed as the best quality of all possible IDs and this ID is then used as the only (representative) ID of the cluster. The left-out alternative IDs might be added back later based on the original features though.

Todo:: This implementation may benefit from two separate implementations (one considering IDs/annotations one without). The current implementation most likely hinders speed/memory of both by trying to do both in one. The ID-based implementation could additionally benefit from ID scores and make use of ConsensusID functions.

See also: QTClusterFinder

Class Documentation

◆ OpenMS::QTCluster::Element

struct OpenMS::QTCluster::Element

Collaboration diagram for QTCluster::Element:

[legend]

Class Members
const GridFeature *	feature
Size	map_index

◆ OpenMS::QTCluster::Neighbor

struct OpenMS::QTCluster::Neighbor

Collaboration diagram for QTCluster::Neighbor:

[legend]

Class Members
double	distance
const GridFeature *	feature

Member Typedef Documentation

◆ Elements

typedef std::vector<Element> Elements

◆ NeighborList

typedef std::multimap<double, const GridFeature*> NeighborList

◆ NeighborMap

typedef std::unordered_map<Size, Neighbor> NeighborMap

◆ NeighborMapMulti

typedef std::unordered_map<Size, NeighborList> NeighborMapMulti

Constructor & Destructor Documentation

◆ QTCluster() [1/4]

QTCluster	(	BulkData *const	data,
		bool	use_IDs
	)

Detailed constructor of the cluster head.

Parameters

data	Pointer to internal data
use_IDs	Use peptide annotations?

◆ QTCluster() [2/4]

QTCluster ( )

delete

Default constructor not accessible Objects of this class should only exist with a valid BulkData* given. Otherwise most of the member functions are undefined behavior or produce segfaults.

◆ QTCluster() [3/4]

QTCluster ( const QTCluster & rhs )

default

Cheap copy ctor because most of the data lies outside of this class (BulkData*) Be very careful with this copy constructor. The copy will point to the same BulkData object as the given QTCluster. The latter one shouldn't be used anymore. This operation is only allowed because the boost::heap interface needs it.

◆ QTCluster() [4/4]

QTCluster ( QTCluster && rhs )

default

cheap move ctor because most of the data lies outside of this class (BulkData*)

◆ ~QTCluster()

~QTCluster ( )

default

Member Function Documentation

◆ add()

void add	(	const GridFeature *const	element,
		double	distance
	)

Adds a new element/neighbor to the cluster.

Note: There is no check whether the element/neighbor already exists in the cluster!

Parameters

element	The element to be added
distance	Distance of the element to the center point

◆ computeQuality_()

void computeQuality_ ( )

private

Computes the quality of the cluster.

◆ finalizeCluster()

void finalizeCluster ( )

Has to be called after adding elements (after calling QTCluster::add one or multiple times)

◆ getAllNeighbors()

Elements getAllNeighbors ( ) const

Get all current neighbors.

◆ getAnnotations()

const std::set<AASequence>& getAnnotations ( )

Return the set of peptide sequences annotated to the cluster center.

◆ getCenterMZ()

double getCenterMZ ( ) const

Returns the m/z value of the cluster center.

◆ getCenterPoint()

const GridFeature* getCenterPoint ( ) const

Returns the cluster center.

◆ getCenterRT()

double getCenterRT ( ) const

Returns the RT value of the cluster.

◆ getCurrentQuality()

double getCurrentQuality ( ) const

Returns the cluster quality without recomputing.

◆ getElements()

Elements getElements ( ) const

Gets the clustered elements meaning neighbors + cluster center.

◆ getId()

Size getId ( ) const

returns the clusters id

◆ getQuality()

double getQuality ( )

Returns the cluster quality and recomputes if necessary.

◆ getXCoord()

Int getXCoord ( ) const

Returns the x coordinate in the grid.

◆ getYCoord()

Int getYCoord ( ) const

Returns the y coordinate in the grid.

◆ initializeCluster()

void initializeCluster ( )

Has to be called before adding elements (calling QTCluster::add)

◆ isInvalid()

bool isInvalid ( ) const

inline

Whether current cluster is invalid.

◆ makeSeqTable_()

void makeSeqTable_ ( std::map< AASequence, std::map< Size, double >> & seq_table ) const

private

compute seq table, mapping: peptides -> best distance per input map

◆ operator<()

bool operator< ( const QTCluster & cluster ) const

Compare by quality.

◆ operator=() [1/2]

QTCluster& operator= ( const QTCluster & rhs )

default

Cheap copy assignment, see copy ctor for details.

◆ operator=() [2/2]

QTCluster& operator= ( QTCluster && rhs )

default

cheap move assignment because most of the data lies outside of this class (BulkData*)

◆ optimizeAnnotations_()

double optimizeAnnotations_ ( )

private

Finds the optimal annotation (peptide sequences) for the cluster.

The optimal annotation is the one that results in the best quality. It is stored in annotations_;

This function is only needed when peptide ids are used and the current center point does not have any peptide id associated with it. In this case, it is not clear which peptide id the current cluster should use. The function thus iterates through all possible peptide ids and selects the one producing the best cluster.

This function needs access to all possible neighbors for this cluster and thus can only be run when tmp_neighbors_ is filled (which is during the filling of a cluster). The function thus cannot be called after finalizing the cluster.

Returns: The total distance between cluster elements and the center.

◆ recomputeNeighbors_()

void recomputeNeighbors_ ( )

private

report elements that are compatible with the optimal annotation

◆ setInvalid()

void setInvalid ( )

Sets current cluster as invalid (also frees some memory)

Note: Do not attempt to use the cluster again once it is invalid, some internal data structures have now been cleared

◆ size()

Size size ( ) const

Returns the size of the cluster (number of elements, incl. center)

◆ update()

bool update ( const Elements & removed )

Updates the cluster after the indicated data points are removed.

Parameters

removed The datapoints to be removed from the cluster

Returns: Whether the cluster composition has changed due to the update

Member Data Documentation

◆ changed_

bool changed_

private

Has the cluster changed (if yes, quality needs to be recomputed)?

◆ collect_annotations_

bool collect_annotations_

private

Whether initial collection of all neighbors is needed.

This variable stores whether we need to collect all annotations first before we can decide upon the best set of cluster points. This is usually only necessary if the center point does not have an annotation but we want to use ids.

◆ data_

BulkData* data_

private

Pointer to data members.

◆ finalized_

bool finalized_

private

Whether current cluster is accepting new elements or not (if true, no more new elements allowed)

◆ quality_

double quality_

private

Quality of the cluster.

◆ use_IDs_

bool use_IDs_

private

Keep track of peptide IDs and use them for matching?

◆ valid_

bool valid_

private

Whether current cluster is valid.

Classes

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Class Documentation

◆ OpenMS::QTCluster::Element

◆ OpenMS::QTCluster::Neighbor

Member Typedef Documentation

◆ Elements

◆ NeighborList

◆ NeighborMap

◆ NeighborMapMulti

Constructor & Destructor Documentation

◆ QTCluster() [1/4]

◆ QTCluster() [2/4]

◆ QTCluster() [3/4]

◆ QTCluster() [4/4]

◆ ~QTCluster()

Member Function Documentation

◆ add()

◆ computeQuality_()

◆ finalizeCluster()

◆ getAllNeighbors()

◆ getAnnotations()

◆ getCenterMZ()

◆ getCenterPoint()

◆ getCenterRT()

◆ getCurrentQuality()

◆ getElements()

◆ getId()

◆ getQuality()

◆ getXCoord()

◆ getYCoord()

◆ initializeCluster()

◆ isInvalid()

◆ makeSeqTable_()

◆ operator<()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ optimizeAnnotations_()

◆ recomputeNeighbors_()

◆ setInvalid()

◆ size()

◆ update()

Member Data Documentation

◆ changed_

◆ collect_annotations_

◆ data_

◆ finalized_

◆ quality_

◆ use_IDs_

◆ valid_