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< 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 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

RelNegativePolarVdWSurface() [1/2]

BALL::RelNegativePolarVdWSurface::RelNegativePolarVdWSurface

(

)

Default constructor

RelNegativePolarVdWSurface() [2/2]

BALL::RelNegativePolarVdWSurface::RelNegativePolarVdWSurface

(

const RelNegativePolarVdWSurface &

rnps

)

Copy constructor

~RelNegativePolarVdWSurface()

virtual BALL::RelNegativePolarVdWSurface::~RelNegativePolarVdWSurface ( )

virtual

Destructor

Member Function Documentation

compute()

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

virtual

Reimplemented from BALL::Descriptor.

operator=()

RelNegativePolarVdWSurface & BALL::RelNegativePolarVdWSurface::operator=

(

const RelNegativePolarVdWSurface &

rnps

)

Assignment operator