BALL::QSAR::PLSModel Class Reference

#include <BALL/QSAR/plsModel.h>

Inheritance diagram for BALL::QSAR::PLSModel:

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
Public Member Functions inherited from BALL::QSAR::LinearModel
	LinearModel (const QSARData &q)
	~LinearModel ()
virtual void	operator= (const LinearModel &m)
virtual Vector< double >	predict (const vector< double > &substance, bool transform=1)
Public Member Functions inherited from BALL::QSAR::RegressionModel
	RegressionModel (const QSARData &q)
	~RegressionModel ()
virtual void	operator= (const RegressionModel &m)
const BALL::Matrix< double > *	getTrainingResult () const
virtual void	saveToFile (string filename)
virtual void	readFromFile (string filename)
void	show ()
Public Member Functions inherited from BALL::QSAR::Model
	Model (const QSARData &q)
virtual	~Model ()
virtual void	operator= (const Model &m)
void	copyData (const Model &m)
void	copyDescriptorIDs (const Model &m)
void	readTrainingData ()
void	deleteDescriptorIDs ()
bool	optimizeParameters (int k)
virtual double	calculateStdErr ()
std::multiset< unsigned int > *	getDescriptorIDs ()
void	setDataSource (const QSARData *q)
const Matrix< double > *	getDescriptorMatrix ()
const vector< string > *	getSubstanceNames ()
const vector< string > *	getDescriptorNames ()
const Matrix< double > *	getY ()
void	setDescriptorIDs (const std::multiset< unsigned int > &sl)
const string *	getType ()
void	getUnnormalizedFeatureValue (int compound, int feature, double &return_value)
void	getUnnormalizedResponseValue (int compound, int response, double &return_value)
Public Member Functions inherited from BALL::QSAR::LatentVariableModel
	LatentVariableModel ()
const Matrix< double > *	getLatentVariables ()
const Matrix< double > *	getWeights ()
const Matrix< double > *	getLoadings ()

Protected Attributes
Attributes
Matrix< double >	U_
int	no_components_
Protected Attributes inherited from BALL::QSAR::LatentVariableModel
Matrix< double >	latent_variables_
Matrix< double >	loadings_
Matrix< double >	weights_

Additional Inherited Members
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::LinearModel
void	calculateOffsets ()
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)

Detailed Description

Definition at line 48 of file plsModel.h.

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

(

)

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.

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.

virtual void BALL::QSAR::PLSModel::train ( )

virtual

Starts partial least squares regression. \n

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

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.