BALL  1.4.1
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BALL::RelNegativePolarVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

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

List of all members.

Public Member Functions

Constructors and Destructors
 RelNegativePolarVdWSurface ()
 RelNegativePolarVdWSurface (const RelNegativePolarVdWSurface &rnps)
virtual ~RelNegativePolarVdWSurface ()
Assignment
RelNegativePolarVdWSurfaceoperator= (const RelNegativePolarVdWSurface &rnps)
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.

Definition at line 375 of file surfaceDescriptors.h.


Constructor & Destructor Documentation

Default constructor

Copy constructor

Destructor


Member Function Documentation

Reimplemented from BALL::Descriptor.

RelNegativePolarVdWSurface& BALL::RelNegativePolarVdWSurface::operator= ( const RelNegativePolarVdWSurface rnps)

Assignment operator

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