BALL  1.4.79
List of all members
BALL::RelNegativeVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

Inheritance diagram for BALL::RelNegativeVdWSurface:
BALL::SurfaceBase BALL::Descriptor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result >

Public Member Functions

Constructors and Destructors
 RelNegativeVdWSurface ()
 
 RelNegativeVdWSurface (const RelNegativeVdWSurface &rns)
 
virtual ~RelNegativeVdWSurface ()
 
Assignment
RelNegativeVdWSurfaceoperator= (const RelNegativeVdWSurface &rns)
 
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 ()
 
SurfaceBaseoperator= (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 ()
 
Descriptoroperator= (const Descriptor &descriptor)
 
Processor::Result operator() (AtomContainer &ac)
 
const StringgetName () const
 
void setName (const String &name)
 
void setUnit (const String &name)
 
const StringgetUnit () 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 AtomContainerargument_reference
 
typedef const AtomContainerconst_argument_reference
 
typedef AtomContainerargument_pointer
 
typedef const AtomContainerconst_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. It is calculated by deviding the negative van der Waals area by the molecules van der Waals surface area.

Definition at line 285 of file surfaceDescriptors.h.

Constructor & Destructor Documentation

§ RelNegativeVdWSurface() [1/2]

BALL::RelNegativeVdWSurface::RelNegativeVdWSurface ( )

Default Constructor

§ RelNegativeVdWSurface() [2/2]

BALL::RelNegativeVdWSurface::RelNegativeVdWSurface ( const RelNegativeVdWSurface rns)

Copy Constructor

§ ~RelNegativeVdWSurface()

virtual BALL::RelNegativeVdWSurface::~RelNegativeVdWSurface ( )
virtual

Destructor

Member Function Documentation

§ compute()

double BALL::RelNegativeVdWSurface::compute ( AtomContainer ac)
virtual

Reimplemented from BALL::Descriptor.

§ operator=()

RelNegativeVdWSurface& BALL::RelNegativeVdWSurface::operator= ( const RelNegativeVdWSurface rns)

Assignment operator