BALL::QSAR::PCRModel Class Reference

Inheritance diagram for BALL::QSAR::PCRModel:

Public Member Functions
Constructors and Destructors

	PCRModel (const QSARData &q, double frac_var=0.99)
	~PCRModel ()
Protected Attributes
Attributes

double	frac_var_
Accessors

void	train ()
void	setFracVar (double frac_var)
void	setParameters (vector< double > &v)
vector< double >	getParameters () const
static void	calculateEigenvectors (const Matrix< double > &data, double frac_var, Matrix< double > &output)

Detailed Description

Definition at line 46 of file pcrModel.h.

constructur

Parameters:

	q	QSAR-wrapper object, from which the data for this model should be taken
	frac_var	the part of the variance that is to be explained by the latent variables; as many latent variables as necessary to achieve this are created

BALL::QSAR::PCRModel::~PCRModel ( )

static void BALL::QSAR::PCRModel::calculateEigenvectors	(	const Matrix< double > &	data,
		double	frac_var,
		Matrix< double > &	output
	)			`[static]`

calculates the first eigenvectors of the given matrix 'data' and saves them as columns of matrix 'output'

Parameters:

frac_var

the fraction of the variance that is to the covered the selected eigenvectors

vector<double> BALL::QSAR::PCRModel::getParameters ( ) const [virtual]

Reimplemented from BALL::QSAR::Model.

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

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

void BALL::QSAR::PCRModel::setParameters ( vector< double > & ) [virtual]

sets the model parameters according to the given values.

Reimplemented from BALL::QSAR::Model.

void BALL::QSAR::PCRModel::train ( ) [virtual]

Starts principal component regression with the current data and saves the resulting linear combination of descriptors to training_result.

fraction of the variance that is to be explained

Definition at line 88 of file pcrModel.h.