BALL::RelNegativePolarVdWSurface Class Reference

#include <BALL/QSAR/surfaceDescriptors.h>

Inheritance diagram for BALL::RelNegativePolarVdWSurface:

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List of all members.

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

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Constructor & Destructor Documentation

BALL::RelNegativePolarVdWSurface::RelNegativePolarVdWSurface

(

)

Default constructor

BALL::RelNegativePolarVdWSurface::RelNegativePolarVdWSurface

(

const RelNegativePolarVdWSurface &

rnps

)

Copy constructor

virtual BALL::RelNegativePolarVdWSurface::~RelNegativePolarVdWSurface

(

)

[virtual]

Destructor

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Member Function Documentation

double BALL::RelNegativePolarVdWSurface::compute

(

AtomContainer &

ac

)

[virtual]

Reimplemented from BALL::Descriptor.

RelNegativePolarVdWSurface& BALL::RelNegativePolarVdWSurface::operator=

(

const RelNegativePolarVdWSurface &

rnps

)

Assignment operator