BALL::QSAR::PLSModel Class Reference

#include <BALL/QSAR/plsModel.h>

Inheritance diagram for BALL::QSAR::PLSModel:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	PLSModel (const QSARData &q)
	~PLSModel ()
Accessors
virtual void	train ()
virtual bool	optimizeParameters (int k, int no_steps)
void	setNoComponents (int no)
int	getNoComponents ()
const Matrix< double > *	getU ()
void	setParameters (vector< double > &v)
vector< double >	getParameters () const
Protected Attributes
Attributes
Matrix< double >	U_
int	no_components_

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Detailed Description

Definition at line 48 of file plsModel.h.

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Constructor & Destructor Documentation

BALL::QSAR::PLSModel::PLSModel

(

const QSARData &

q

)

constructur

Parameters:

q

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

BALL::QSAR::PLSModel::~PLSModel

(

)

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Member Function Documentation

int BALL::QSAR::PLSModel::getNoComponents

(

)

get the number of PLS components

vector<double> BALL::QSAR::PLSModel::getParameters

(

)

const [virtual]

Reimplemented from BALL::QSAR::Model.

Reimplemented in BALL::QSAR::OPLSModel.

const Matrix<double>* BALL::QSAR::PLSModel::getU

(

)

returns a pointer to the PLS Y-scores matrix U

virtual bool BALL::QSAR::PLSModel::optimizeParameters	(	int	k,
		int	no_steps
	)			[virtual]

Tries to find the optimal number of PLS components (latente variables) for the current data of this model

Reimplemented from BALL::QSAR::Model.

Reimplemented in BALL::QSAR::OPLSModel.

void BALL::QSAR::PLSModel::setNoComponents

(

int

no

)

set the number of PLS components to create

void BALL::QSAR::PLSModel::setParameters

(

vector< double > &

)

[virtual]

sets the model parameters according to the given values.

Reimplemented from BALL::QSAR::Model.

Reimplemented in BALL::QSAR::OPLSModel.

virtual void BALL::QSAR::PLSModel::train

(

)

[virtual]

Starts partial least squares regression.
In order to find the optimal number of latente variables for the current data of this model, run findNoLatenteVariables() first.

Implements BALL::QSAR::Model.

Reimplemented in BALL::QSAR::OPLSModel.

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Member Data Documentation

int BALL::QSAR::PLSModel::no_components_ [protected]

Definition at line 94 of file plsModel.h.

Matrix<double> BALL::QSAR::PLSModel::U_ [protected]

Definition at line 92 of file plsModel.h.