BALL  1.4.1
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BALL::QSAR::PLSModel Class Reference

#include <BALL/QSAR/plsModel.h>

Inheritance diagram for BALL::QSAR::PLSModel:
BALL::QSAR::LinearModel BALL::QSAR::LatentVariableModel BALL::QSAR::RegressionModel BALL::QSAR::Model BALL::QSAR::OPLSModel

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< doublegetParameters () const

Protected Attributes

Attributes
Matrix< doubleU_
int no_components_

Detailed Description

Definition at line 48 of file plsModel.h.


Constructor & Destructor Documentation

constructur

Parameters:
qQSAR-wrapper object, from which the data for this model should be taken

Member Function Documentation

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.

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.


Member Data Documentation

Definition at line 94 of file plsModel.h.

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

Definition at line 92 of file plsModel.h.

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