BALL::QSAR::OPLSModel Class Reference

#include <BALL/QSAR/oplsModel.h>

Inheritance diagram for BALL::QSAR::OPLSModel:

Public Member Functions
Constructors and Destructors
	OPLSModel (const QSARData &q)
	~OPLSModel ()
Accessors
void	train ()
const Matrix< double > *	getWOrtho ()
const Matrix< double > *	getTOrtho ()
int	getNoOrthoComponents ()
void	setNoOrthoComponents (int d)
bool	optimizeParameters (int k, int no_steps)
void	setParameters (vector< double > &v)
vector< double >	getParameters () const
Public Member Functions inherited from BALL::QSAR::PLSModel
	PLSModel (const QSARData &q)
	~PLSModel ()
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 ()

Private Attributes
Attributes
Matrix< double >	T_ortho_
Matrix< double >	W_ortho_
int	no_ortho_components_

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)
Protected Attributes inherited from BALL::QSAR::PLSModel
Matrix< double >	U_
int	no_components_

Detailed Description

Definition at line 39 of file oplsModel.h.

Constructor & Destructor Documentation

BALL::QSAR::OPLSModel::OPLSModel

(

const QSARData &

q

)

BALL::QSAR::OPLSModel::~OPLSModel

(

)

Member Function Documentation

int BALL::QSAR::OPLSModel::getNoOrthoComponents

(

)

vector<double> BALL::QSAR::OPLSModel::getParameters ( ) const

virtual

Reimplemented from BALL::QSAR::Model.

const Matrix<double>* BALL::QSAR::OPLSModel::getTOrtho

(

)

const Matrix<double>* BALL::QSAR::OPLSModel::getWOrtho

(

)

bool BALL::QSAR::OPLSModel::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::PLSModel.

void BALL::QSAR::OPLSModel::setNoOrthoComponents

(

int

d

)

void BALL::QSAR::OPLSModel::setParameters ( vector< double > &  )

virtual

sets the model parameters according to the given values.

Reimplemented from BALL::QSAR::Model.

void BALL::QSAR::OPLSModel::train ( )

virtual

Starts orthogonal 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.

Reimplemented from BALL::QSAR::PLSModel.

Member Data Documentation

int BALL::QSAR::OPLSModel::no_ortho_components_

private

Definition at line 82 of file oplsModel.h.

Matrix<double> BALL::QSAR::OPLSModel::T_ortho_

private

Definition at line 79 of file oplsModel.h.

Matrix<double> BALL::QSAR::OPLSModel::W_ortho_

private

Definition at line 80 of file oplsModel.h.