BALL 1.5.0
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List of all members
BALL::NegativeVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

Inheritance diagram for BALL::NegativeVdWSurface:
BALL::SurfaceBase BALL::Descriptor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< ArgumentType, ResultType >

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< 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)
 
- Protected Member Functions inherited from BALL::Descriptor

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

◆ NegativeVdWSurface() [1/2]

BALL::NegativeVdWSurface::NegativeVdWSurface ( )

Default constructor

◆ NegativeVdWSurface() [2/2]

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

Copy constructor

◆ ~NegativeVdWSurface()

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

Destructor

Member Function Documentation

◆ operator=()

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

Assignment Operator