BALL::QSAR::RegressionModel Class Reference

#include <BALL/QSAR/regressionModel.h>

Inheritance diagram for BALL::QSAR::RegressionModel:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	RegressionModel (const QSARData &q)
	~RegressionModel ()
virtual void	operator= (const RegressionModel &m)
Protected Member Functions
Input and Output. The following methods can be used to implement the functions saveToFile() and readFromFile() in final classes derived from this base-class
virtual void	calculateOffsets ()=0
void	readDescriptorInformationFromFile (std::ifstream &in, int no_descriptors, bool transformation, int no_coefficients)
void	saveDescriptorInformationToFile (std::ofstream &out)
Protected Attributes
Attributes
BALL::Matrix< double >	training_result_
Vector< double >	offsets_
Friends
class	RegressionValidation
Accessors
RegressionValidation *	validation
const BALL::Matrix< double > *	getTrainingResult () const
virtual void	saveToFile (string filename)
virtual void	readFromFile (string filename)
void	show ()

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Detailed Description

Definition at line 43 of file regressionModel.h.

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Constructor & Destructor Documentation

BALL::QSAR::RegressionModel::RegressionModel

(

const QSARData &

q

)

constructur,

Parameters:

q

QSAR-wrapper object, from which the data for this model should be taken

BALL::QSAR::RegressionModel::~RegressionModel

(

)

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Member Function Documentation

virtual void BALL::QSAR::RegressionModel::calculateOffsets

(

)

[protected, pure virtual]

Implemented in BALL::QSAR::KernelModel, BALL::QSAR::LinearModel, and BALL::QSAR::NonLinearModel.

const BALL::Matrix<double>* BALL::QSAR::RegressionModel::getTrainingResult

(

)

const

returns a const pointer to the matrix containing the coefficients obtained by Model.train()

virtual void BALL::QSAR::RegressionModel::operator=

(

const RegressionModel &

m

)

[virtual]

void BALL::QSAR::RegressionModel::readDescriptorInformationFromFile	(	std::ifstream &	in,
		int	no_descriptors,
		bool	transformation,
		int	no_coefficients
	)			[protected]

virtual void BALL::QSAR::RegressionModel::readFromFile

(

string

filename

)

[virtual]

reconstruct a saved Model from a file

Implements BALL::QSAR::Model.

Reimplemented in BALL::QSAR::ALLModel, and BALL::QSAR::KernelModel.

void BALL::QSAR::RegressionModel::saveDescriptorInformationToFile

(

std::ofstream &

out

)

[protected, virtual]

overloaded by class RegressionModel, whose member function can also save coefficients and coefficient-errors

Reimplemented from BALL::QSAR::Model.

virtual void BALL::QSAR::RegressionModel::saveToFile

(

string

filename

)

[virtual]

save Model to a file

Implements BALL::QSAR::Model.

Reimplemented in BALL::QSAR::ALLModel, and BALL::QSAR::KernelModel.

void BALL::QSAR::RegressionModel::show

(

)

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Friends And Related Function Documentation

friend class RegressionValidation [friend]

Reimplemented from BALL::QSAR::Model.

Reimplemented in BALL::QSAR::KernelModel.

Definition at line 106 of file regressionModel.h.

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Member Data Documentation

Vector<double> BALL::QSAR::RegressionModel::offsets_ [protected]

Definition at line 91 of file regressionModel.h.

BALL::Matrix<double> BALL::QSAR::RegressionModel::training_result_ [protected]

BALL::Matrix<double> containing the coefficients obtained by Model.train().
raining_result will have the following dimensions for the different types of models, with m=no of descriptors and c=no of modelled activities (=no of columns of Model.Y) :
LinearModel : mxc
KernelModel : nxc
ALLModel : mxc
FitModel : mxc
SVMModel : m x (c*no of classes)
SVRModel : m x (c*no of classes)

Definition at line 88 of file regressionModel.h.

RegressionValidation* BALL::QSAR::RegressionModel::validation

a ModelValidation object, that is used to validate this model and that will contain the results of the validations

Definition at line 63 of file regressionModel.h.