OpenMS
QTClusterFinder Class Reference

A variant of QT clustering for the detection of feature groups. More...

#include <OpenMS/ANALYSIS/MAPMATCHING/QTClusterFinder.h>

Inheritance diagram for QTClusterFinder:
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Collaboration diagram for QTClusterFinder:
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Public Types

typedef std::unordered_map< std::pair< OpenMS::GridFeature *, OpenMS::GridFeature * >, double > PairDistances
 Distances between pairs of grid features. More...
 
typedef std::unordered_map< const OpenMS::GridFeature *, std::unordered_set< Size > > ElementMapping
 Map to store which grid features are next to which clusters (saves the clusters ids) More...
 
typedef boost::heap::fibonacci_heap< QTClusterHeap
 Heap to efficiently find the best clusters. More...
 
typedef HashGrid< OpenMS::GridFeature * > Grid
 
- Public Types inherited from ProgressLogger
enum  LogType { CMD , GUI , NONE }
 Possible log types. More...
 

Public Member Functions

 QTClusterFinder ()
 Constructor. More...
 
 ~QTClusterFinder () override
 Destructor. More...
 
void run (const std::vector< ConsensusMap > &input_maps, ConsensusMap &result_map) override
 Runs the algorithm on consensus maps. More...
 
void run (const std::vector< FeatureMap > &input_maps, ConsensusMap &result_map)
 Runs the algorithm on feature maps. More...
 
- Public Member Functions inherited from BaseGroupFinder
 BaseGroupFinder ()
 Default constructor. More...
 
 ~BaseGroupFinder () override
 Destructor. More...
 
- Public Member Functions inherited from DefaultParamHandler
 DefaultParamHandler (const String &name)
 Constructor with name that is displayed in error messages. More...
 
 DefaultParamHandler (const DefaultParamHandler &rhs)
 Copy constructor. More...
 
virtual ~DefaultParamHandler ()
 Destructor. More...
 
DefaultParamHandleroperator= (const DefaultParamHandler &rhs)
 Assignment operator. More...
 
virtual bool operator== (const DefaultParamHandler &rhs) const
 Equality operator. More...
 
void setParameters (const Param &param)
 Sets the parameters. More...
 
const ParamgetParameters () const
 Non-mutable access to the parameters. More...
 
const ParamgetDefaults () const
 Non-mutable access to the default parameters. More...
 
const StringgetName () const
 Non-mutable access to the name. More...
 
void setName (const String &name)
 Mutable access to the name. More...
 
const std::vector< String > & getSubsections () const
 Non-mutable access to the registered subsections. More...
 
- Public Member Functions inherited from ProgressLogger
 ProgressLogger ()
 Constructor. More...
 
virtual ~ProgressLogger ()
 Destructor. More...
 
 ProgressLogger (const ProgressLogger &other)
 Copy constructor. More...
 
ProgressLoggeroperator= (const ProgressLogger &other)
 Assignment Operator. More...
 
void setLogType (LogType type) const
 Sets the progress log that should be used. The default type is NONE! More...
 
LogType getLogType () const
 Returns the type of progress log being used. More...
 
void startProgress (SignedSize begin, SignedSize end, const String &label) const
 Initializes the progress display. More...
 
void setProgress (SignedSize value) const
 Sets the current progress. More...
 
void endProgress (UInt64 bytes_processed=0) const
 
void nextProgress () const
 increment progress by 1 (according to range begin-end) More...
 

Static Public Member Functions

static const String getProductName ()
 Returns the name of the product. More...
 
static BaseGroupFindercreate ()
 Returns an instance of this class. More...
 
- Static Public Member Functions inherited from BaseGroupFinder
static void registerChildren ()
 Register all derived classes here. More...
 
- Static Public Member Functions inherited from DefaultParamHandler
static void writeParametersToMetaValues (const Param &write_this, MetaInfoInterface &write_here, const String &key_prefix="")
 Writes all parameters to meta values. More...
 

Protected Types

enum  { RT = Peak2D::RT , MZ = Peak2D::MZ }
 

Private Member Functions

double getDistance_ (const OpenMS::GridFeature *left, const OpenMS::GridFeature *right)
 Calculates the distance between two grid features. More...
 
void setParameters_ (double max_intensity, double max_mz)
 Sets algorithm parameters. More...
 
bool makeConsensusFeature_ (Heap &cluster_heads, ConsensusFeature &feature, ElementMapping &element_mapping, const Grid &grid, const std::vector< Heap::handle_type > &handles)
 Extract the best cluster from cluster_heads and turn it into a consensus feature. More...
 
void computeClustering_ (const Grid &grid, Heap &cluster_heads, std::vector< QTCluster::BulkData > &cluster_data, std::vector< Heap::handle_type > &handles, ElementMapping &element_mapping)
 Computes an initial QT clustering of the points in the hash grid. More...
 
void removeFromElementMapping_ (const QTCluster &cluster, ElementMapping &element_mapping)
 Removes id of current top cluster in the heap from element mapping. More...
 
void createConsensusFeature_ (ConsensusFeature &feature, const double quality, const QTCluster::Elements &elements)
 creates a consensus feature from the given elements More...
 
void updateClustering_ (ElementMapping &element_mapping, const Grid &grid, const QTCluster::Elements &elements, Heap &cluster_heads, const std::vector< Heap::handle_type > &handles, Size best_id)
 update the clustering: More...
 
template<typename MapType >
void run_ (const std::vector< MapType > &input_maps, ConsensusMap &result_map)
 Runs the algorithm on feature maps or consensus maps. More...
 
template<typename MapType >
void run_internal_ (const std::vector< MapType > &input_maps, ConsensusMap &result_map, bool do_progress)
 Runs the algorithm on feature maps or consensus maps (internal) More...
 
void addClusterElements_ (const Grid &grid, QTCluster &cluster)
 Adds elements to the cluster based on the elements hashed in the grid. More...
 
bool distIsOutlier_ (double dist, double rt)
 Looks up the matching bin for rt in bin_tolerances_ and checks if dist is in the allowed range. More...
 

Private Attributes

Size num_maps_
 Number of input maps. More...
 
bool use_IDs_
 Consider peptide identifications for grouping? More...
 
Size min_nr_diffs_per_bin_
 Min. nr. of differences from matched IDs requested to calculate a linking tolerance per RT bin. More...
 
double min_score_
 Min. score for an ID to be considered for tolerance estimation. More...
 
double noID_penalty_
 
double max_diff_rt_
 Maximum RT difference. More...
 
double max_diff_mz_
 Maximum m/z difference. More...
 
int nr_partitions_
 Maximum m/z difference. More...
 
FeatureDistance feature_distance_
 Feature distance functor. More...
 
std::unordered_set< const OpenMS::GridFeature * > already_used_
 Set of features already used. More...
 
std::map< double, double > bin_tolerances_
 

Additional Inherited Members

- Protected Member Functions inherited from BaseGroupFinder
void checkIds_ (const std::vector< ConsensusMap > &maps) const
 Checks if all file descriptions have disjoint map identifiers. More...
 
- Protected Member Functions inherited from DefaultParamHandler
virtual void updateMembers_ ()
 This method is used to update extra member variables at the end of the setParameters() method. More...
 
void defaultsToParam_ ()
 Updates the parameters after the defaults have been set in the constructor. More...
 
- Static Protected Member Functions inherited from ProgressLogger
static String logTypeToFactoryName_ (LogType type)
 Return the name of the factory product used for this log type. More...
 
- Protected Attributes inherited from DefaultParamHandler
Param param_
 Container for current parameters. More...
 
Param defaults_
 Container for default parameters. This member should be filled in the constructor of derived classes! More...
 
std::vector< Stringsubsections_
 Container for registered subsections. This member should be filled in the constructor of derived classes! More...
 
String error_name_
 Name that is displayed in error messages during the parameter checking. More...
 
bool check_defaults_
 If this member is set to false no checking if parameters in done;. More...
 
bool warn_empty_defaults_
 If this member is set to false no warning is emitted when defaults are empty;. More...
 
- Protected Attributes inherited from ProgressLogger
LogType type_
 
time_t last_invoke_
 
ProgressLoggerImplcurrent_logger_
 
- Static Protected Attributes inherited from ProgressLogger
static int recursion_depth_
 

Detailed Description

A variant of QT clustering for the detection of feature groups.

The algorithm accumulates all features from all input maps, then applies a variant of QT clustering to find groups of corresponding features. In more detail, every feature from every input map is considered as a potential cluster center. For every center, its nearest neighbors from the other input maps are detected and added to the potential cluster. Iteratively, the cluster with the highest quality is extracted and the clustering is updated.

Properties affecting the grouping

To be included in a particular cluster, a feature has to fulfill the following conditions:

  • differences in RT and m/z from the cluster center must be below user-defined thresholds (distance_RT:max_difference and distance_MZ:max_difference),
  • the charge state must match that of the cluster center (unless ignore_charge is set),
  • if use_identifications is set and both the feature and the cluster center are annotated with peptide identifications, the identifications have to match.

Every cluster contains at most one feature from each input map - namely the feature closest to the cluster center that meets the criteria and does not belong to a better cluster.

The notion of "closeness" for features is defined by the distance function implemented in FeatureDistance, the parameters of which can be set by the user.

The quality of a cluster is computed from the number of elements in it and their distances to the cluster center. For more details see QTCluster.

Optimization

This algorithm includes a number of optimizations to reduce run-time:

  • two-dimensional hashing of features,
  • a look-up table for feature distances,
  • a variant of QT clustering that requires only one round of clustering.
See also
FeatureGroupingAlgorithmQT
Parameters of this class are:

NameTypeDefaultRestrictionsDescription
use_identifications stringfalse true, falseNever link features that are annotated with different peptides (only the best hit per peptide identification is taken into account).
nr_partitions int100 min: 1How many partitions in m/z space should be used for the algorithm (more partitions means faster runtime and more memory efficient execution).
min_nr_diffs_per_bin int50 min: 5If IDs are used: How many differences from matching IDs should be used to calculate a linking tolerance for unIDed features in an RT region. RT regions will be extended until that number is reached.
min_IDscore_forTolCalc float1.0  If IDs are used: What is the minimum score of an ID to assume a reliable match for tolerance calculation. Check your current score type!
noID_penalty float0.0 min: 0.0 max: 1.0If IDs are used: For the normalized distances, how high should the penalty for missing IDs be? 0 = no bias, 1 = IDs inside the max tolerances always preferred (even if much further away).
ignore_charge stringfalse true, falsefalse [default]: pairing requires equal charge state (or at least one unknown charge '0'); true: Pairing irrespective of charge state
ignore_adduct stringtrue true, falsetrue [default]: pairing requires equal adducts (or at least one without adduct annotation); true: Pairing irrespective of adducts
distance_RT:max_difference float100.0 min: 0.0Never pair features with a larger RT distance (in seconds).
distance_RT:exponent float1.0 min: 0.0Normalized RT differences ([0-1], relative to 'max_difference') are raised to this power (using 1 or 2 will be fast, everything else is REALLY slow)
distance_RT:weight float1.0 min: 0.0Final RT distances are weighted by this factor
distance_MZ:max_difference float0.3 min: 0.0Never pair features with larger m/z distance (unit defined by 'unit')
distance_MZ:unit stringDa Da, ppmUnit of the 'max_difference' parameter
distance_MZ:exponent float2.0 min: 0.0Normalized ([0-1], relative to 'max_difference') m/z differences are raised to this power (using 1 or 2 will be fast, everything else is REALLY slow)
distance_MZ:weight float1.0 min: 0.0Final m/z distances are weighted by this factor
distance_intensity:exponent float1.0 min: 0.0Differences in relative intensity ([0-1]) are raised to this power (using 1 or 2 will be fast, everything else is REALLY slow)
distance_intensity:weight float0.0 min: 0.0Final intensity distances are weighted by this factor
distance_intensity:log_transform stringdisabled enabled, disabledLog-transform intensities? If disabled, d = |int_f2 - int_f1| / int_max. If enabled, d = |log(int_f2 + 1) - log(int_f1 + 1)| / log(int_max + 1))

Note:
  • If a section name is documented, the documentation is displayed as tooltip.
  • Advanced parameter names are italic.

Member Typedef Documentation

◆ ElementMapping

typedef std::unordered_map< const OpenMS::GridFeature*, std::unordered_set<Size> > ElementMapping

Map to store which grid features are next to which clusters (saves the clusters ids)

◆ Grid

◆ Heap

typedef boost::heap::fibonacci_heap<QTCluster> Heap

Heap to efficiently find the best clusters.

◆ PairDistances

typedef std::unordered_map< std::pair<OpenMS::GridFeature*, OpenMS::GridFeature*>, double> PairDistances

Distances between pairs of grid features.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum
protected
Enumerator
RT 
MZ 

Constructor & Destructor Documentation

◆ QTClusterFinder()

Constructor.

◆ ~QTClusterFinder()

~QTClusterFinder ( )
override

Destructor.

Member Function Documentation

◆ addClusterElements_()

void addClusterElements_ ( const Grid grid,
QTCluster cluster 
)
private

Adds elements to the cluster based on the elements hashed in the grid.

Parameters
gridthe grid is used to find neighboring features the cluster
clustercluster to which the new elements are added

◆ computeClustering_()

void computeClustering_ ( const Grid grid,
Heap cluster_heads,
std::vector< QTCluster::BulkData > &  cluster_data,
std::vector< Heap::handle_type > &  handles,
ElementMapping element_mapping 
)
private

Computes an initial QT clustering of the points in the hash grid.

Parameters
gridthe grid is used to find new features for clusters that have to be updated
cluster_headsthe heap where the QTClusters are inserted
cluster_datavector where the BulkData objects of the clusters are stored
handlesvector where handles of the inserted clusters are stored
element_mappingthe element mapping where all the clusters get registered for their features

◆ create()

static BaseGroupFinder* create ( )
inlinestatic

Returns an instance of this class.

◆ createConsensusFeature_()

void createConsensusFeature_ ( ConsensusFeature feature,
const double  quality,
const QTCluster::Elements elements 
)
private

creates a consensus feature from the given elements

Parameters
[out]featureThe resulting consensus feature which is constructed here
qualitythe quality of the new consensus feature
elementsthe original features that from the new consensus feature
Note
the features from elements are registered in the already_used_ member of this class

◆ distIsOutlier_()

bool distIsOutlier_ ( double  dist,
double  rt 
)
private

Looks up the matching bin for rt in bin_tolerances_ and checks if dist is in the allowed range.

◆ getDistance_()

double getDistance_ ( const OpenMS::GridFeature left,
const OpenMS::GridFeature right 
)
private

Calculates the distance between two grid features.

◆ getProductName()

static const String getProductName ( )
inlinestatic

Returns the name of the product.

◆ makeConsensusFeature_()

bool makeConsensusFeature_ ( Heap cluster_heads,
ConsensusFeature feature,
ElementMapping element_mapping,
const Grid grid,
const std::vector< Heap::handle_type > &  handles 
)
private

Extract the best cluster from cluster_heads and turn it into a consensus feature.

Parameters
cluster_headsthe heap where the clusters are stored, must not be empty
[out]featureThe resulting consensus feature which is constructed here
element_mappingthe element mapping is used to update clusters when features are removed
gridthe grid is used to find new features for clusters that have to be updated
handlesused to access clusters if we know their id from the element mapping
Returns
bool whether a consensus feature was made or not

◆ removeFromElementMapping_()

void removeFromElementMapping_ ( const QTCluster cluster,
ElementMapping element_mapping 
)
private

Removes id of current top cluster in the heap from element mapping.

Parameters
clusterthe current top cluster in the heap which id is removed
element_mappingthe element mapping from which the ids are removed

◆ run() [1/2]

void run ( const std::vector< ConsensusMap > &  input_maps,
ConsensusMap result_map 
)
overridevirtual

Runs the algorithm on consensus maps.

Precondition
The data ranges of the input maps have to be up-to-date (use ConsensusMap::updateRanges).
Exceptions
Exception::IllegalArgumentis thrown if the input data is not valid.

Implements BaseGroupFinder.

◆ run() [2/2]

void run ( const std::vector< FeatureMap > &  input_maps,
ConsensusMap result_map 
)

Runs the algorithm on feature maps.

Precondition
The data ranges of the input maps have to be up-to-date (use FeatureMap::updateRanges).
Exceptions
Exception::IllegalArgumentis thrown if the input data is not valid.

◆ run_()

void run_ ( const std::vector< MapType > &  input_maps,
ConsensusMap result_map 
)
private

Runs the algorithm on feature maps or consensus maps.

◆ run_internal_()

void run_internal_ ( const std::vector< MapType > &  input_maps,
ConsensusMap result_map,
bool  do_progress 
)
private

Runs the algorithm on feature maps or consensus maps (internal)

◆ setParameters_()

void setParameters_ ( double  max_intensity,
double  max_mz 
)
private

Sets algorithm parameters.

◆ updateClustering_()

void updateClustering_ ( ElementMapping element_mapping,
const Grid grid,
const QTCluster::Elements elements,
Heap cluster_heads,
const std::vector< Heap::handle_type > &  handles,
Size  best_id 
)
private

update the clustering:

1. remove current best cluster from the heap 2. update all clusters accordingly by removing neighbors used by the current best 3. invalidate clusters whose center has been used by the current best

Parameters
element_mappingthe element mapping is used to update clusters and updated itself
gridthe grid is used to find new features for clusters that have to be updated
cluster_headsthe heap is updated for changing clusters and popped in the end
elementsthe features that now have to be removed from other clusters than the current best
handlesused to access clusters if we know their id from the element mapping
best_idid of the current best cluster, will be removed from the element mapping
Note
The feature from elements are not deleted from the element mapping. After this function is called we don't have any cluster with those features left and therefore don't have to delete them.

Member Data Documentation

◆ already_used_

std::unordered_set<const OpenMS::GridFeature*> already_used_
private

Set of features already used.

◆ bin_tolerances_

std::map<double, double> bin_tolerances_
private

Map of median RTs to allowed linking tolerances (on the same RT scale) for unIDed features. This should be interpreted as bins from the current median RT to the next.

◆ feature_distance_

FeatureDistance feature_distance_
private

Feature distance functor.

◆ max_diff_mz_

double max_diff_mz_
private

Maximum m/z difference.

◆ max_diff_rt_

double max_diff_rt_
private

Maximum RT difference.

◆ min_nr_diffs_per_bin_

Size min_nr_diffs_per_bin_
private

Min. nr. of differences from matched IDs requested to calculate a linking tolerance per RT bin.

◆ min_score_

double min_score_
private

Min. score for an ID to be considered for tolerance estimation.

◆ noID_penalty_

double noID_penalty_
private

Distance penalty for unidentified features when finding best neighbor per map and for cluster quality calculation and therefore the order in which they are popped from the heap. Since distances are normalized, a penalty of 1.0 will always prefer IDed features.

◆ nr_partitions_

int nr_partitions_
private

Maximum m/z difference.

◆ num_maps_

Size num_maps_
private

Number of input maps.

◆ use_IDs_

bool use_IDs_
private

Consider peptide identifications for grouping?