BALL::PartialChargeBase Class Reference

#include <BALL/QSAR/partialChargeBase.h>

Inheritance diagram for BALL::PartialChargeBase:

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)
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 ()

Protected Member Functions
Predicates
bool	isValid_ (AtomContainer &ac)
Predicates

Protected Attributes
String	data_folder_

Accessors
void	computeAllDescriptors (AtomContainer &ac)
void	setDataFolder (const char *folder)
void	calculate_ (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 partial charge descriptor class \

Definition at line 18 of file partialChargeBase.h.

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

Member Function Documentation

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

protectedvirtual

Reimplemented from BALL::Descriptor.

void BALL::PartialChargeBase::computeAllDescriptors

(

AtomContainer &

ac

)

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

protectedvirtual

Reimplemented from BALL::Descriptor.

PartialChargeBase& BALL::PartialChargeBase::operator=

(

const PartialChargeBase &

pcb

)

Assignment Operator

void BALL::PartialChargeBase::setDataFolder

(

const char *

folder

)

Member Data Documentation

String BALL::PartialChargeBase::data_folder_

protected

Definition at line 79 of file partialChargeBase.h.