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RelPolarVdWSurface Class Reference

This descriptor returns the fraction of the atomic SAS van der Waals surface, where the atoms are polar. More...

#include <surfaceDescriptors.h>

Inheritance diagram for RelPolarVdWSurface:

SurfaceBase Descriptor UnaryProcessor< AtomContainer > UnaryFunctor< AtomContainer, Processor::Result > List of all members.

Public Member Functions

Constructors and Destructors
 RelPolarVdWSurface ()
 Default Constructor.
 RelPolarVdWSurface (const RelPolarVdWSurface &rps)
 Copy constructor.
virtual ~RelPolarVdWSurface ()
 Destructor.
Assignment
RelPolarVdWSurface & operator= (const RelPolarVdWSurface &rps)
 Assignment operator.
Accessors
double compute (AtomContainer &ac)

Detailed Description

This descriptor returns the fraction of the atomic SAS van der Waals surface, where the atoms are polar.

It is calculated by deviding the polar van der Waals surface by the van der Waals surface of the molecule.