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RelPositivePolarVdWSurface Class Reference

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

#include <surfaceDescriptors.h>

Inheritance diagram for RelPositivePolarVdWSurface:

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

Public Member Functions

Constructors and Destructors
 RelPositivePolarVdWSurface ()
 Default constructor.
 RelPositivePolarVdWSurface (const RelPositivePolarVdWSurface &rpps)
 Copy constructor.
virtual ~RelPositivePolarVdWSurface ()
 Destructor.
Assignment
RelPositivePolarVdWSurface & operator= (const RelPositivePolarVdWSurface &rpps)
 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 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