BALL  1.4.1
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BALL::RelNegativeVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

Inheritance diagram for BALL::RelNegativeVdWSurface:
BALL::SurfaceBase BALL::Descriptor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result >

List of all members.

Public Member Functions

Constructors and Destructors
 RelNegativeVdWSurface ()
 RelNegativeVdWSurface (const RelNegativeVdWSurface &rns)
virtual ~RelNegativeVdWSurface ()
Assignment
RelNegativeVdWSurfaceoperator= (const RelNegativeVdWSurface &rns)
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.

Definition at line 285 of file surfaceDescriptors.h.


Constructor & Destructor Documentation

Default Constructor

Copy Constructor

Destructor


Member Function Documentation

Reimplemented from BALL::Descriptor.

RelNegativeVdWSurface& BALL::RelNegativeVdWSurface::operator= ( const RelNegativeVdWSurface rns)

Assignment operator

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