BALL::QSAR Namespace Reference

Namespaces
namespace	Exception

Classes
class	ALLModel
class	AutomaticModelCreator
class	BayesModel
class	ClassificationModel
class	ClassificationValidation
struct	InputConfiguration
struct	InputPartitioningConfiguration
struct	ModelConfiguration
struct	FeatureSelectionConfiguration
struct	ValidationConfiguration
struct	PredictionConfiguration
class	ConfigIO
class	FeatureSelection
class	FitModel
class	GPModel
class	Kernel
class	KernelModel
class	KNNModel
class	KPCRModel
class	KPLSModel
class	LatentVariableModel
class	LDAModel
class	LibsvmModel
class	LinearModel
class	LogitModel
class	MLRModel
class	Model
class	ModelFactory
class	NBModel
class	NonLinearModel
class	OPLSModel
class	PCRModel
class	PLSModel
class	QSARData
class	RegistryEntry
class	Registry
class	RegressionModel
class	RegressionValidation
class	RRModel
class	SNBModel
class	Statistics
class	SVMModel
class	SVRModel
class	Validation

Typedefs
typedef vector< double >	Column
typedef vector< Column >	VMatrix
typedef Model *(*	CreateMethod )(const QSARData &q)
typedef Model *(*	CreateKernel1 )(const QSARData &q, int k, double p1, double p2)
typedef Model *(*	CreateKernel2 )(const QSARData &q, String s1, String s2)
typedef std::map< int, RegistryEntry >::iterator	RegistryEntryIterator

Functions
double	getFunctionValue (double X, void *params)
int	setF (const gsl_vector *x, void *params, gsl_vector *f)
int	setDf (const gsl_vector *x, void *params, gsl_matrix *df)
int	setFdf (const gsl_vector *x, void *params, gsl_vector *f, gsl_matrix *df)
gsl_multifit_function_fdf	make_fdf (int(*f)(const gsl_vector *, void *, gsl_vector *), int(*df)(const gsl_vector *, void *, gsl_matrix *), int(*fdf)(const gsl_vector *, void *, gsl_vector *, gsl_matrix *), size_t n, size_t p, void *params)
Model *	createNewModelFromFile (String model_file, const QSARData &q)

Variables
const Matrix< double > *	fitX
Matrix< double > *	fitY
String *	equation
vector< String > *	diffEquations
ParsedFunction< double > *	f
unsigned int	c

Typedef Documentation

typedef vector<double> BALL::QSAR::Column

Definition at line 72 of file QSARData.h.

typedef Model*(* BALL::QSAR::CreateKernel1)(const QSARData &q, int k, double p1, double p2)

Definition at line 41 of file registry.h.

typedef Model*(* BALL::QSAR::CreateKernel2)(const QSARData &q, String s1, String s2)

Definition at line 42 of file registry.h.

typedef Model*(* BALL::QSAR::CreateMethod)(const QSARData &q)

Definition at line 40 of file registry.h.

typedef std::map<int,RegistryEntry>::iterator BALL::QSAR::RegistryEntryIterator

Definition at line 90 of file registry.h.

typedef vector<Column> BALL::QSAR::VMatrix

Definition at line 73 of file QSARData.h.

Function Documentation

Model* BALL::QSAR::createNewModelFromFile	(	String	model_file,
		const QSARData &	q
	)

convenience function for creating a new Model object from a given model-file

double BALL::QSAR::getFunctionValue	(	double	X,
		void *	params
	)

gsl_multifit_function_fdf BALL::QSAR::make_fdf	(	int(*)(const gsl_vector *, void *, gsl_vector *)	f,
		int(*)(const gsl_vector *, void *, gsl_matrix *)	df,
		int(*)(const gsl_vector *, void *, gsl_vector *, gsl_matrix *)	fdf,
		size_t	n,
		size_t	p,
		void *	params
	)

int BALL::QSAR::setDf	(	const gsl_vector *	x,
		void *	params,
		gsl_matrix *	df
	)

int BALL::QSAR::setF	(	const gsl_vector *	x,
		void *	params,
		gsl_vector *	f
	)

int BALL::QSAR::setFdf	(	const gsl_vector *	x,
		void *	params,
		gsl_vector *	f,
		gsl_matrix *	df
	)

Variable Documentation

unsigned int BALL::QSAR::c

Definition at line 105 of file fitModel.h.

vector<String>* BALL::QSAR::diffEquations

Definition at line 103 of file fitModel.h.

String* BALL::QSAR::equation

Definition at line 102 of file fitModel.h.

ParsedFunction<double>* BALL::QSAR::f

Definition at line 104 of file fitModel.h.

const Matrix<double>* BALL::QSAR::fitX

Definition at line 100 of file fitModel.h.

Matrix<double>* BALL::QSAR::fitY

Definition at line 101 of file fitModel.h.