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

#include <BALL/QSAR/surfaceDescriptors.h>

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

Public Member Functions

Constructors and Destructors
 RelPositivePolarVdWSurface ()
 
 RelPositivePolarVdWSurface (const RelPositivePolarVdWSurface &rpps)
 
virtual ~RelPositivePolarVdWSurface ()
 
Assignment
RelPositivePolarVdWSurfaceoperator= (const RelPositivePolarVdWSurface &rpps)
 
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< 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 returns the fraction of the atomic SAS van der Waals surface, where the partial charge is positive and the atoms are polar. It is calculated by deviding the positive polar van der Waals surface by the van der Waals surface area of the molecule

Definition at line 330 of file surfaceDescriptors.h.

Constructor & Destructor Documentation

◆ RelPositivePolarVdWSurface() [1/2]

BALL::RelPositivePolarVdWSurface::RelPositivePolarVdWSurface ( )

Default constructor

◆ RelPositivePolarVdWSurface() [2/2]

BALL::RelPositivePolarVdWSurface::RelPositivePolarVdWSurface ( const RelPositivePolarVdWSurface rpps)

Copy constructor

◆ ~RelPositivePolarVdWSurface()

virtual BALL::RelPositivePolarVdWSurface::~RelPositivePolarVdWSurface ( )
virtual

Destructor

Member Function Documentation

◆ compute()

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

Reimplemented from BALL::Descriptor.

◆ operator=()

RelPositivePolarVdWSurface& BALL::RelPositivePolarVdWSurface::operator= ( const RelPositivePolarVdWSurface rpps)

Assignment operator