BALL::Descriptor Class Reference

#include <BALL/QSAR/descriptor.h>

Inheritance diagram for BALL::Descriptor:

[legend]

List of all members.

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)
Protected Member Functions
virtual void	calculate_ (AtomContainer &ac)
Predicates
virtual bool	isValid_ (AtomContainer &ac)
Private Attributes
String	name_
String	unit_

---

Detailed Description

Generic QSAR molecular descriptor class. \

Definition at line 25 of file descriptor.h.

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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

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Member Function Documentation

virtual void BALL::Descriptor::calculate_

(

AtomContainer &

ac

)

[protected, virtual]

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

virtual double BALL::Descriptor::compute

(

AtomContainer &

ac

)

[virtual]

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

const String& BALL::Descriptor::getName

(

)

const

const String& BALL::Descriptor::getUnit

(

)

const

virtual bool BALL::Descriptor::isValid_

(

AtomContainer &

ac

)

[protected, virtual]

Reimplemented in BALL::ConnectivityBase, BALL::PartialChargeBase, BALL::SimpleBase, 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

)

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Member Data Documentation

String BALL::Descriptor::name_ [private]

Definition at line 121 of file descriptor.h.

String BALL::Descriptor::unit_ [private]

Definition at line 126 of file descriptor.h.