BALL::RelPositivePolarVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

Inheritance diagram for BALL::RelPositivePolarVdWSurface:

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List of all members.

Public Member Functions
Constructors and Destructors
	RelPositivePolarVdWSurface ()
	RelPositivePolarVdWSurface (const RelPositivePolarVdWSurface &rpps)
virtual	~RelPositivePolarVdWSurface ()
Assignment
RelPositivePolarVdWSurface &	operator= (const RelPositivePolarVdWSurface &rpps)
Accessors
double	compute (AtomContainer &ac)

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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

Definition at line 330 of file surfaceDescriptors.h.

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Constructor & Destructor Documentation

BALL::RelPositivePolarVdWSurface::RelPositivePolarVdWSurface

(

)

Default constructor

BALL::RelPositivePolarVdWSurface::RelPositivePolarVdWSurface

(

const RelPositivePolarVdWSurface &

rpps

)

Copy constructor

virtual BALL::RelPositivePolarVdWSurface::~RelPositivePolarVdWSurface

(

)

[virtual]

Destructor

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Member Function Documentation

double BALL::RelPositivePolarVdWSurface::compute

(

AtomContainer &

ac

)

[virtual]

Reimplemented from BALL::Descriptor.

RelPositivePolarVdWSurface& BALL::RelPositivePolarVdWSurface::operator=

(

const RelPositivePolarVdWSurface &

rpps

)

Assignment operator