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RelPositiveVdWSurface Class Reference

This descriptor returns the fraction of the atomic SAS van der Waals surface, where the partial charge is positive. More...

#include <surfaceDescriptors.h>

Inheritance diagram for RelPositiveVdWSurface:

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

Public Member Functions

Constructors and Destructors
 RelPositiveVdWSurface ()
 Default constructor.
 RelPositiveVdWSurface (const RelPositiveVdWSurface &rps)
 Copy constructor.
virtual ~RelPositiveVdWSurface ()
 Destructor.
Assignment
RelPositiveVdWSurface & operator= (const RelPositiveVdWSurface &rps)
 Assginment operator.
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.

It is calculated by deviding the positive van der Waals area by the molecules van der Waals surface area.