BALL::PartialChargeBase Class Reference

#include <BALL/QSAR/partialChargeBase.h>

Inheritance diagram for BALL::PartialChargeBase:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	PartialChargeBase ()
	PartialChargeBase (const PartialChargeBase &pcb)
	PartialChargeBase (const String &name)
	PartialChargeBase (const String &name, const String &unit)
virtual	~PartialChargeBase ()
Assignment
PartialChargeBase &	operator= (const PartialChargeBase &pcb)
Protected Member Functions
Predicates
bool	isValid_ (AtomContainer &ac)
Protected Attributes
String	data_folder_
Accessors
void	computeAllDescriptors (AtomContainer &ac)
void	setDataFolder (const char *folder)
void	calculate_ (AtomContainer &ac)

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Detailed Description

Generic QSAR molecular partial charge descriptor class \

Definition at line 18 of file partialChargeBase.h.

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Constructor & Destructor Documentation

BALL::PartialChargeBase::PartialChargeBase

(

)

Default constructor

BALL::PartialChargeBase::PartialChargeBase

(

const PartialChargeBase &

pcb

)

Copy constructor

BALL::PartialChargeBase::PartialChargeBase

(

const String &

name

)

Named constructor

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

Named unity constructor

virtual BALL::PartialChargeBase::~PartialChargeBase

(

)

[virtual]

Destructor

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Member Function Documentation

void BALL::PartialChargeBase::calculate_

(

AtomContainer &

ac

)

[protected, virtual]

Reimplemented from BALL::Descriptor.

void BALL::PartialChargeBase::computeAllDescriptors

(

AtomContainer &

ac

)

bool BALL::PartialChargeBase::isValid_

(

AtomContainer &

ac

)

[protected, virtual]

Reimplemented from BALL::Descriptor.

PartialChargeBase& BALL::PartialChargeBase::operator=

(

const PartialChargeBase &

pcb

)

Assignment Operator

void BALL::PartialChargeBase::setDataFolder

(

const char *

folder

)

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Member Data Documentation

String BALL::PartialChargeBase::data_folder_ [protected]

Definition at line 79 of file partialChargeBase.h.