BALL  1.4.2
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List of all members
BALL::VdWVolume Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

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

Public Member Functions

Constructors and Destructors
 VdWVolume ()
 
 VdWVolume (const VdWVolume &vol)
 
virtual ~VdWVolume ()
 
Assignment
VdWVolumeoperator= (const VdWVolume &vol)
 
- 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 van der Waals volume of the molecule

Definition at line 504 of file surfaceDescriptors.h.

Constructor & Destructor Documentation

BALL::VdWVolume::VdWVolume ( )

Default constructor

BALL::VdWVolume::VdWVolume ( const VdWVolume vol)

Copy constructor

virtual BALL::VdWVolume::~VdWVolume ( )
virtual

Destructor

Member Function Documentation

VdWVolume& BALL::VdWVolume::operator= ( const VdWVolume vol)

Assignment operator