BALL  1.4.1
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BALL::QSAR::PCRModel Class Reference

#include <BALL/QSAR/pcrModel.h>

Inheritance diagram for BALL::QSAR::PCRModel:
BALL::QSAR::LinearModel BALL::QSAR::LatentVariableModel BALL::QSAR::RegressionModel BALL::QSAR::Model

List of all members.

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< doublegetParameters () const
static void calculateEigenvectors (const Matrix< double > &data, double frac_var, Matrix< double > &output)

Detailed Description

Definition at line 46 of file pcrModel.h.


Constructor & Destructor Documentation

BALL::QSAR::PCRModel::PCRModel ( const QSARData q,
double  frac_var = 0.99 
)

constructur

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

Member Function Documentation

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_varthe 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.

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.

Implements BALL::QSAR::Model.


Member Data Documentation

fraction of the variance that is to be explained

Definition at line 88 of file pcrModel.h.

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