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RelNegativePolarVdWSurface Class Reference

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

#include <surfaceDescriptors.h>

Inheritance diagram for RelNegativePolarVdWSurface:

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

Public Member Functions

Constructors and Destructors
 RelNegativePolarVdWSurface ()
 Default constructor.
 RelNegativePolarVdWSurface (const RelNegativePolarVdWSurface &rnps)
 Copy constructor.
virtual ~RelNegativePolarVdWSurface ()
 Destructor.
Assignment
RelNegativePolarVdWSurface & operator= (const RelNegativePolarVdWSurface &rnps)
 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 and the atoms are polar.

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