BALL::Descriptor Class Reference

#include <BALL/QSAR/descriptor.h>

Inheritance diagram for BALL::Descriptor:

Public Member Functions
Constructors and Destructors
	Descriptor ()
	Descriptor (const Descriptor &descriptor)
	Descriptor (const String &name)
	Descriptor (const String &name, const String &unit)
virtual	~Descriptor ()
Assignment
Descriptor &	operator= (const Descriptor &descriptor)
Processor-related methods
Processor::Result	operator() (AtomContainer &ac)
Accessors
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 ()

Protected Member Functions
virtual void	calculate_ (AtomContainer &ac)
Predicates
virtual bool	isValid_ (AtomContainer &ac)

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

Detailed Description

Generic QSAR molecular descriptor class. \

Definition at line 25 of file descriptor.h.

Constructor & Destructor Documentation

BALL::Descriptor::Descriptor

(

)

Default constructor

BALL::Descriptor::Descriptor

(

const Descriptor &

descriptor

)

Copy constructor

BALL::Descriptor::Descriptor

(

const String &

name

)

Named constructor

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

Named unit constructor

virtual BALL::Descriptor::~Descriptor ( )

virtual

Destructor

Member Function Documentation

virtual void BALL::Descriptor::calculate_ ( AtomContainer &  ac )

protectedvirtual

Reimplemented in BALL::SimpleBase, BALL::ConnectivityBase, BALL::PartialChargeBase, and BALL::SurfaceBase.

virtual double BALL::Descriptor::compute ( AtomContainer &  ac )

virtual

Reimplemented in BALL::NumberOfHydrophobicAtoms, BALL::NumberOfHydrogenBondDonors, BALL::NumberOfHydrogenBondAcceptors, BALL::VertexAdjacencyEquality, BALL::VertexAdjacency, BALL::RelNumberOfRotatableBonds, BALL::RelNumberOfRotatableSingleBonds, BALL::AtomInformationContent, BALL::RelPolarVdWSurface, BALL::RelHydrophobicVdWSurface, BALL::RelNegativePolarVdWSurface, BALL::RelPositivePolarVdWSurface, BALL::RelNegativeVdWSurface, BALL::RelPositiveVdWSurface, and BALL::ZagrebIndex.

const String& BALL::Descriptor::getName

(

)

const

const String& BALL::Descriptor::getUnit

(

)

const

virtual bool BALL::Descriptor::isValid_ ( AtomContainer &  ac )

protectedvirtual

Reimplemented in BALL::SimpleBase, BALL::ConnectivityBase, BALL::PartialChargeBase, and BALL::SurfaceBase.

Processor::Result BALL::Descriptor::operator() ( AtomContainer &  )

virtual

operator ()

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

Descriptor& BALL::Descriptor::operator=

(

const Descriptor &

descriptor

)

Assignment operator

void BALL::Descriptor::setName

(

const String &

name

)

void BALL::Descriptor::setUnit

(

const String &

name

)