BALL::RelNegativePolarVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

Inheritance diagram for BALL::RelNegativePolarVdWSurface:

Public Member Functions
Constructors and Destructors
	RelNegativePolarVdWSurface ()
	RelNegativePolarVdWSurface (const RelNegativePolarVdWSurface &rnps)
virtual	~RelNegativePolarVdWSurface ()
Assignment
RelNegativePolarVdWSurface &	operator= (const RelNegativePolarVdWSurface &rnps)
Accessors
double	compute (AtomContainer &ac)
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
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< 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
Protected Member Functions inherited from BALL::SurfaceBase
bool	isValid_ (AtomContainer &ac)
void	calculate_ (AtomContainer &ac)
Predicates

Detailed Description

This descriptor returns the fraction of the atomic SAS van der Waals surface, where the partial charge is negative and the atoms are polar. It is calculated by deviding the negative polar van der Waals surface by the van der Waals surface areas of the molecule.

Definition at line 375 of file surfaceDescriptors.h.

Constructor & Destructor Documentation

BALL::RelNegativePolarVdWSurface::RelNegativePolarVdWSurface

(

)

Default constructor

BALL::RelNegativePolarVdWSurface::RelNegativePolarVdWSurface

(

const RelNegativePolarVdWSurface &

rnps

)

Copy constructor

virtual BALL::RelNegativePolarVdWSurface::~RelNegativePolarVdWSurface ( )

virtual

Destructor

Member Function Documentation

double BALL::RelNegativePolarVdWSurface::compute ( AtomContainer &  ac )

virtual

Reimplemented from BALL::Descriptor.

RelNegativePolarVdWSurface& BALL::RelNegativePolarVdWSurface::operator=

(

const RelNegativePolarVdWSurface &

rnps

)

Assignment operator