BALL::RelPositiveVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

Inheritance diagram for BALL::RelPositiveVdWSurface:

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List of all members.

Public Member Functions
Constructors and Destructors
	RelPositiveVdWSurface ()
	RelPositiveVdWSurface (const RelPositiveVdWSurface &rps)
virtual	~RelPositiveVdWSurface ()
Assignment
RelPositiveVdWSurface &	operator= (const RelPositiveVdWSurface &rps)
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. It is calculated by deviding the positive van der Waals area by the molecules van der Waals surface area.

Definition at line 241 of file surfaceDescriptors.h.

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Constructor & Destructor Documentation

BALL::RelPositiveVdWSurface::RelPositiveVdWSurface

(

)

Default constructor

BALL::RelPositiveVdWSurface::RelPositiveVdWSurface

(

const RelPositiveVdWSurface &

rps

)

Copy constructor

virtual BALL::RelPositiveVdWSurface::~RelPositiveVdWSurface

(

)

[virtual]

Destructor

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Member Function Documentation

double BALL::RelPositiveVdWSurface::compute

(

AtomContainer &

ac

)

[virtual]

Reimplemented from BALL::Descriptor.

RelPositiveVdWSurface& BALL::RelPositiveVdWSurface::operator=

(

const RelPositiveVdWSurface &

rps

)

Assginment operator