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RelNegativeVdWSurface Class Reference

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

#include <surfaceDescriptors.h>

Inheritance diagram for RelNegativeVdWSurface:

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

Public Member Functions

Constructors and Destructors
 RelNegativeVdWSurface ()
 Default Constructor.
 RelNegativeVdWSurface (const RelNegativeVdWSurface &rns)
 Copy Constructor.
virtual ~RelNegativeVdWSurface ()
 Destructor.
Assignment
RelNegativeVdWSurface & operator= (const RelNegativeVdWSurface &rns)
 Assignment 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 negative.

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