BALL::PositiveVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

Inheritance diagram for BALL::PositiveVdWSurface:

Public Member Functions
	BALL_CREATE (PositiveVdWSurface)
Constructors and Destructors
	PositiveVdWSurface ()
	PositiveVdWSurface (const PositiveVdWSurface &ps)
virtual	~PositiveVdWSurface ()
Assignment
PositiveVdWSurface &	operator= (const PositiveVdWSurface &ps)
Public Member Functions inherited from BALL::SurfaceBase
	SurfaceBase ()
	SurfaceBase (const SurfaceBase &sb)
	SurfaceBase (const String &name)
	SurfaceBase (const String &name, const String &unit)
virtual	~SurfaceBase ()
SurfaceBase &	operator= (const SurfaceBase &sb)
void	computeAllDescriptors (AtomContainer &ac)
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 ()

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType	result_type
typedef ArgumentType	argument_type
typedef ArgumentType &	argument_reference
typedef const ArgumentType &	const_argument_reference
typedef ArgumentType *	argument_pointer
typedef const ArgumentType *	const_argument_pointer
Protected Member Functions inherited from BALL::SurfaceBase
bool	isValid_ (AtomContainer &ac)
void	calculate_ (AtomContainer &ac)

Detailed Description

This descriptor calculates the sum of atomic SAS van der Waals surface areas of the molecule, where the atoms have a positive partial charge.

Definition at line 21 of file surfaceDescriptors.h.

Constructor & Destructor Documentation

PositiveVdWSurface() [1/2]

BALL::PositiveVdWSurface::PositiveVdWSurface

(

)

Default constructor

PositiveVdWSurface() [2/2]

BALL::PositiveVdWSurface::PositiveVdWSurface

(

const PositiveVdWSurface &

ps

)

Copy constrcutor

~PositiveVdWSurface()

virtual BALL::PositiveVdWSurface::~PositiveVdWSurface ( )

virtual

Destructor

Member Function Documentation

BALL_CREATE()

BALL::PositiveVdWSurface::BALL_CREATE

(

PositiveVdWSurface

)

operator=()

PositiveVdWSurface & BALL::PositiveVdWSurface::operator=

(

const PositiveVdWSurface &

ps

)

Assignment operator