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

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
- Public Member Functions inherited from BALL::QSAR::LinearModel
 LinearModel (const QSARData &q)
 ~LinearModel ()
virtual void operator= (const LinearModel &m)
virtual Vector< doublepredict (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< doubleU_
int no_components_
- Protected Attributes inherited from BALL::QSAR::LatentVariableModel
Matrix< doublelatent_variables_
Matrix< doubleloadings_
Matrix< doubleweights_

Additional Inherited Members

- Public Attributes inherited from BALL::QSAR::RegressionModel
RegressionValidationvalidation
- Public Attributes inherited from BALL::QSAR::Model
const QSARDatadata
Validationmodel_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
qQSAR-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.

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.

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.

Reimplemented in BALL::QSAR::OPLSModel.

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.