Inheritance diagram for BALL::QSAR::KPLSModel:

Public Member Functions
Constructors and Destructors
	KPLSModel (const QSARData &q, int k_type, double p1, double p2=-1)

	KPLSModel (const QSARData &q, Vector< double > &w)

	KPLSModel (const QSARData &q, String s1, String s2)

	KPLSModel (const QSARData &q, const LinearModel &lm, int column)

	~KPLSModel ()

Accessors
void	train ()

bool	optimizeParameters (int k, int no_steps)

int	getNoComponents ()

void	setNoComponents (int d)

const Matrix< double > *	getU ()

void	setParameters (vector< double > &v)

vector< double >	getParameters () const

Public Member Functions inherited from BALL::QSAR::KernelModel
	KernelModel (const QSARData &q, int k_type, double p1, double p2)

	KernelModel (const QSARData &q, String f, String g)

	KernelModel (const QSARData &q, Vector< double > &w)

	KernelModel (const QSARData &q, const LinearModel &lm, int column)

	~KernelModel ()

virtual void	saveToFile (string filename)

virtual void	readFromFile (string filename)

virtual Vector< double >	predict (const vector< double > &substance, bool transform)

void	operator= (const Model &m)

Public Member Functions inherited from BALL::QSAR::NonLinearModel
	NonLinearModel (const QSARData &q)

	~NonLinearModel ()

Public Member Functions inherited from BALL::QSAR::LatentVariableModel
	LatentVariableModel ()

const Matrix< double > *	getLatentVariables ()

const Matrix< double > *	getWeights ()

const Matrix< double > *	getLoadings ()

Protected Attributes
Attributes
Matrix< double >	U_

int	no_components_

Protected Attributes inherited from BALL::QSAR::KernelModel
Matrix< double >	K_

Protected Attributes inherited from BALL::QSAR::LatentVariableModel
Matrix< double >	latent_variables_

Matrix< double >	loadings_

Matrix< double >	weights_

Additional Inherited Members
Public Attributes inherited from BALL::QSAR::KernelModel
Kernel *	kernel

Public Attributes inherited from BALL::QSAR::RegressionModel
RegressionValidation *	validation

Public Attributes inherited from BALL::QSAR::Model
const QSARData *	data

Validation *	model_val

Protected Member Functions inherited from BALL::QSAR::KernelModel
void	calculateOffsets ()

void	readKernelParametersFromFile (std::ifstream &in)

void	saveKernelParametersToFile (std::ofstream &out)

void	saveTrainingResult (std::ofstream &out)

void	readTrainingResult (std::ifstream &input, int no_substances, int no_y)

Protected Member Functions inherited from BALL::QSAR::NonLinearModel
Protected Member Functions inherited from BALL::QSAR::RegressionModel
void	readDescriptorInformationFromFile (std::ifstream &in, int no_descriptors, bool transformation, int no_coefficients)

void	saveDescriptorInformationToFile (std::ofstream &out)

Friends inherited from BALL::QSAR::KernelModel

Detailed Description

kernel partial-least-squares class

Definition at line 44 of file kplsModel.h.

Constructor & Destructor Documentation

BALL::QSAR::KPLSModel::KPLSModel	(	const QSARData &	q,
		int	k_type,
		double	p1,
		double	p2 = `-1`
	)

BALL::QSAR::KPLSModel::KPLSModel	(	const QSARData &	q,
		Vector< double > &	w
	)

BALL::QSAR::KPLSModel::KPLSModel	(	const QSARData &	q,
		String	s1,
		String	s2
	)

BALL::QSAR::KPLSModel::KPLSModel	(	const QSARData &	q,
		const LinearModel &	lm,
		int	column
	)

BALL::QSAR::KPLSModel::~KPLSModel ( )

int BALL::QSAR::KPLSModel::getNoComponents ( )

returns the number of latente variables (=PLS components)

vector<double> BALL::QSAR::KPLSModel::getParameters ( ) const

virtual

Reimplemented from BALL::QSAR::Model.

const Matrix<double>* BALL::QSAR::KPLSModel::getU ( )

returns a pointer to the PLS Y-scores matrix U

bool BALL::QSAR::KPLSModel::optimizeParameters	(	int	k,
		int	no_steps
	)

virtual

tries to find the optimal number of latente variables (=PLS components)

Reimplemented from BALL::QSAR::Model.

void BALL::QSAR::KPLSModel::setNoComponents ( int d )

void BALL::QSAR::KPLSModel::setParameters ( vector< double > & )

virtual

sets the model parameters according to the given values.

Reimplemented from BALL::QSAR::Model.

void BALL::QSAR::KPLSModel::train ( )

virtual

Starts training the model.

int BALL::QSAR::KPLSModel::no_components_

protected

Definition at line 90 of file kplsModel.h.

Matrix<double> BALL::QSAR::KPLSModel::U_

protected

Definition at line 88 of file kplsModel.h.