BALL::RelNegativeVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

Inheritance diagram for BALL::RelNegativeVdWSurface:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	RelNegativeVdWSurface ()
	RelNegativeVdWSurface (const RelNegativeVdWSurface &rns)
virtual	~RelNegativeVdWSurface ()
Assignment
RelNegativeVdWSurface &	operator= (const RelNegativeVdWSurface &rns)
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 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.

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Constructor & Destructor Documentation

BALL::RelNegativeVdWSurface::RelNegativeVdWSurface

(

)

Default Constructor

BALL::RelNegativeVdWSurface::RelNegativeVdWSurface

(

const RelNegativeVdWSurface &

rns

)

Copy Constructor

virtual BALL::RelNegativeVdWSurface::~RelNegativeVdWSurface

(

)

[virtual]

Destructor

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Member Function Documentation

double BALL::RelNegativeVdWSurface::compute

(

AtomContainer &

ac

)

[virtual]

Reimplemented from BALL::Descriptor.

RelNegativeVdWSurface& BALL::RelNegativeVdWSurface::operator=

(

const RelNegativeVdWSurface &

rns

)

Assignment operator