BALL  1.4.1
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BALL::NegativeVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

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

Public Member Functions

Constructors and Destructors
 NegativeVdWSurface ()
 NegativeVdWSurface (const NegativeVdWSurface &ns)
virtual ~NegativeVdWSurface ()
Assignment
NegativeVdWSurfaceoperator= (const NegativeVdWSurface &ns)
- 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
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< 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)

Detailed Description

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

Definition at line 57 of file surfaceDescriptors.h.

Constructor & Destructor Documentation

BALL::NegativeVdWSurface::NegativeVdWSurface ( )

Default constructor

BALL::NegativeVdWSurface::NegativeVdWSurface ( const NegativeVdWSurface ns)

Copy constructor

virtual BALL::NegativeVdWSurface::~NegativeVdWSurface ( )
virtual

Destructor

Member Function Documentation

NegativeVdWSurface& BALL::NegativeVdWSurface::operator= ( const NegativeVdWSurface ns)

Assignment Operator