BALL::SimpleBase Class Reference

#include <BALL/QSAR/simpleBase.h>

Inheritance diagram for BALL::SimpleBase:

Public Member Functions
Constructors and Destructors
	SimpleBase ()
	SimpleBase (const SimpleBase &sb)
	SimpleBase (const String &name)
	SimpleBase (const String &name, const String &unit)
virtual	~SimpleBase ()
Assignment
virtual SimpleBase &	operator= (const SimpleBase &sb)
Public Member Functions inherited from BALL::Descriptor
	Descriptor ()
	Descriptor (const Descriptor &descriptor)
	Descriptor (const String &name)
	Descriptor (const String &name, const String &unit)
virtual	~Descriptor ()
Descriptor &	operator= (const Descriptor &descriptor)
Processor::Result	operator() (AtomContainer &ac)
const String &	getName () const
void	setName (const String &name)
void	setUnit (const String &name)
const String &	getUnit () const
virtual double	compute (AtomContainer &ac)
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()
virtual bool	start ()
virtual bool	finish ()

Accessors
void	computeAllDescriptors (AtomContainer &ac)
void	setDataFolder (const char *folder)
void	calculate_ (AtomContainer &ac)
double	calcPrincipalMomentOfInertia_ (double &pmi_x, double &pmi_y, double &pmi_z, AtomContainer &ac)
void	readAtomicPolarizabilities_ (std::vector< float > &polarizabilities)
float	getAtomicPolarizability_ (int atomic_number)

Predicates
String	data_folder_
bool	isValid_ (AtomContainer &ac)
bool	isHydrophobic_ (const Atom *atom) const

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< AtomContainer, Processor::Result >
typedef Processor::Result	result_type
typedef AtomContainer	argument_type
typedef AtomContainer &	argument_reference
typedef const AtomContainer &	const_argument_reference
typedef AtomContainer *	argument_pointer
typedef const AtomContainer *	const_argument_pointer
Predicates

Detailed Description

QSAR molecular simple descriptors base class, this class implements some methods to calculate simple descriptors. \

Definition at line 20 of file simpleBase.h.

Constructor & Destructor Documentation

BALL::SimpleBase::SimpleBase

(

)

Default constructor

BALL::SimpleBase::SimpleBase

(

const SimpleBase &

sb

)

Copy constructor

BALL::SimpleBase::SimpleBase

(

const String &

name

)

Named constructor

BALL::SimpleBase::SimpleBase	(	const String &	name,
		const String &	unit
	)

Named unit constructor

virtual BALL::SimpleBase::~SimpleBase ( )

virtual

Destructor

Member Function Documentation

double BALL::SimpleBase::calcPrincipalMomentOfInertia_ ( double &  pmi_x, double &  pmi_y, double &  pmi_z, AtomContainer &  ac  )

private

void BALL::SimpleBase::calculate_ ( AtomContainer &  ac )

protectedvirtual

Reimplemented from BALL::Descriptor.

void BALL::SimpleBase::computeAllDescriptors

(

AtomContainer &

ac

)

float BALL::SimpleBase::getAtomicPolarizability_ ( int  atomic_number )

private

bool BALL::SimpleBase::isHydrophobic_ ( const Atom *  atom ) const

private

bool BALL::SimpleBase::isValid_ ( AtomContainer &  ac )

protectedvirtual

Reimplemented from BALL::Descriptor.

virtual SimpleBase& BALL::SimpleBase::operator= ( const SimpleBase &  sb )

virtual

Assignment operator

void BALL::SimpleBase::readAtomicPolarizabilities_ ( std::vector< float > &  polarizabilities )

private

void BALL::SimpleBase::setDataFolder

(

const char *

folder

)

allows to set the data-folder without using BALL_DATA_PATH enviroment variable, which is useful for standalone applications

Member Data Documentation

String BALL::SimpleBase::data_folder_

private

Definition at line 124 of file simpleBase.h.