BALL::QSAR::PCRModel Class Reference

#include <BALL/QSAR/pcrModel.h>

Inheritance diagram for BALL::QSAR::PCRModel:

Public Member Functions
Constructors and Destructors
	PCRModel (const QSARData &q, double frac_var=0.99)
	~PCRModel ()
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 ()
virtual bool	optimizeParameters (int, int)
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
double	frac_var_
Protected Attributes inherited from BALL::QSAR::LatentVariableModel
Matrix< double >	latent_variables_
Matrix< double >	loadings_
Matrix< double >	weights_

Accessors
void	train ()
void	setFracVar (double frac_var)
void	setParameters (vector< double > &v)
vector< double >	getParameters () const
static void	calculateEigenvectors (const Matrix< double > &data, double frac_var, Matrix< double > &output)

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 46 of file pcrModel.h.

Constructor & Destructor Documentation

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

constructur

Parameters

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

BALL::QSAR::PCRModel::~PCRModel

(

)

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_var

the 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.

void BALL::QSAR::PCRModel::setFracVar

(

double

frac_var

)

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

double BALL::QSAR::PCRModel::frac_var_

protected

fraction of the variance that is to be explained

Definition at line 88 of file pcrModel.h.