BALL::RelPositivePolarVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

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

List of all members.

Public Member Functions

Constructors and Destructors

 RelPositivePolarVdWSurface ()
 RelPositivePolarVdWSurface (const RelPositivePolarVdWSurface &rpps)
virtual ~RelPositivePolarVdWSurface ()
Assignment

RelPositivePolarVdWSurfaceoperator= (const RelPositivePolarVdWSurface &rpps)
Accessors

double compute (AtomContainer &ac)

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


Constructor & Destructor Documentation

BALL::RelPositivePolarVdWSurface::RelPositivePolarVdWSurface (  ) 

Default constructor

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

Copy constructor

virtual BALL::RelPositivePolarVdWSurface::~RelPositivePolarVdWSurface (  )  [virtual]

Destructor


Member Function Documentation

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

Reimplemented from BALL::Descriptor.

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

Assignment operator