Inheritance diagram for BALL::QSAR::KPCRModel:

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

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

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

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

	~KPCRModel ()

Accessors
void	setFracVar (double frac_var)

void	train ()

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 ()

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)

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

Protected Attributes inherited from BALL::QSAR::RegressionModel
BALL::Matrix< double >	training_result_

Vector< double >	offsets_

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

Matrix< double >	loadings_

Matrix< double >	weights_

Friends inherited from BALL::QSAR::KernelModel

Detailed Description

class for kernel principal component regression

Definition at line 46 of file kpcrModel.h.

Constructor & Destructor Documentation

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

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

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

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

BALL::QSAR::KPCRModel::~KPCRModel ( )

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

virtual

Reimplemented from BALL::QSAR::Model.

void BALL::QSAR::KPCRModel::setFracVar ( double frac_var )

set the fraction of the variance that should be explained by the latente variables.

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

virtual

sets the model parameters according to the given values.

Reimplemented from BALL::QSAR::Model.

void BALL::QSAR::KPCRModel::train ( )

virtual

Starts training the model.

double BALL::QSAR::KPCRModel::frac_var_

private

Definition at line 80 of file kpcrModel.h.