BALL::QSAR::ClassificationModel Class Reference

#include <BALL/QSAR/classificationModel.h>

Inheritance diagram for BALL::QSAR::ClassificationModel:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	ClassificationModel (const QSARData &q)
	~ClassificationModel ()
virtual void	operator= (ClassificationModel &m)
Protected Member Functions
Input and Output. The following methods can be used to implement the functions saveToFile() and readFromFile() in final classes derived from this base-class
void	readClassInformationFromFile (std::ifstream &input, int no_classes)
void	saveClassInformationToFile (std::ofstream &out)
Friends
class	ClassificationValidation
Attributes
ClassificationValidation *	validation
std::vector< int >	labels_
std::vector< int >	getClassLabels ()
Accessors
std::vector< int >	no_substances_
void	readLabels ()
Feature discretization function
void(ClassificationModel::*	discretizeFeatures )(uint bins, BALL::Matrix< double > &discretization_information)
void(ClassificationModel::*	discretizeTestDataFeatures )(Vector< double > &compound, uint bins, const BALL::Matrix< double > &discretization_information)
void	equalSpaceDiscretization (uint bins, BALL::Matrix< double > &discretization_information)
void	equalSpaceDiscretizationTestData (Vector< double > &compound, uint bins, const BALL::Matrix< double > &discretization_information)

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Detailed Description

Definition at line 46 of file classificationModel.h.

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Constructor & Destructor Documentation

BALL::QSAR::ClassificationModel::ClassificationModel

(

const QSARData &

q

)

constructur,

Parameters:

q

QSAR-wrapper object, from which the data for this model should be taken

BALL::QSAR::ClassificationModel::~ClassificationModel

(

)

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Member Function Documentation

void BALL::QSAR::ClassificationModel::equalSpaceDiscretization	(	uint	bins,
		BALL::Matrix< double > &	discretization_information
	)			[protected]

discretizes each feature in such a way that each created bin has an equal range of values

void BALL::QSAR::ClassificationModel::equalSpaceDiscretizationTestData	(	Vector< double > &	compound,
		uint	bins,
		const BALL::Matrix< double > &	discretization_information
	)			[protected]

std::vector<int> BALL::QSAR::ClassificationModel::getClassLabels

(

)

virtual void BALL::QSAR::ClassificationModel::operator=

(

ClassificationModel &

m

)

[virtual]

void BALL::QSAR::ClassificationModel::readClassInformationFromFile	(	std::ifstream &	input,
		int	no_classes
	)			[protected]

void BALL::QSAR::ClassificationModel::readLabels

(

)

[protected]

read all different class labels from matrix Y into ClassificationModel.labels

void BALL::QSAR::ClassificationModel::saveClassInformationToFile

(

std::ofstream &

out

)

[protected]

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Friends And Related Function Documentation

friend class ClassificationValidation [friend]

Reimplemented from BALL::QSAR::Model.

Definition at line 126 of file classificationModel.h.

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Member Data Documentation

void(ClassificationModel::* BALL::QSAR::ClassificationModel::discretizeFeatures)(uint bins, BALL::Matrix< double > &discretization_information) [protected]

Interface function-definition for discretization of features.
Thus, various functions that do the actual discretization can be created as members of ClassificationModel, allowing switching of the discretization technique by only (re-)setting this function-pointer.

Parameters:

	bins	the number of discrete values to be created for each features
	discretization_information	a BALL::Matrix<double> into which the information about the applied discretization should be saved (into one column per feature). This BALL::Matrix<double> can later be used to discretize test data according to the discretization of the training data.

Definition at line 101 of file classificationModel.h.

void(ClassificationModel::* BALL::QSAR::ClassificationModel::discretizeTestDataFeatures)(Vector< double > &compound, uint bins, const BALL::Matrix< double > &discretization_information) [protected]

Discretizes test data according to the given discretization of the training data.

Parameters:

discretization_information

the discretization according to which the current descriptor_matrix should be discretized.

Definition at line 105 of file classificationModel.h.

std::vector<int> BALL::QSAR::ClassificationModel::labels_ [protected]

labels for the different classes

Definition at line 123 of file classificationModel.h.

std::vector<int> BALL::QSAR::ClassificationModel::no_substances_ [protected]

the number of substances in each class of the training data

Definition at line 81 of file classificationModel.h.

ClassificationValidation* BALL::QSAR::ClassificationModel::validation

a ClassificationValidation object, that is used to validate this model and that will contain the results of the validations

Definition at line 66 of file classificationModel.h.