BALL::VertexAdjacencyEquality Class Reference

#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::VertexAdjacencyEquality:

Public Member Functions
Constructors and Destructors
	VertexAdjacencyEquality ()
	VertexAdjacencyEquality (const VertexAdjacencyEquality &vae)
virtual	~VertexAdjacencyEquality ()
Assignment
VertexAdjacencyEquality &	operator= (const VertexAdjacencyEquality &vae)
Accessors
double	compute (AtomContainer &ac)
Public Member Functions inherited from BALL::SimpleBase
	SimpleBase ()
	SimpleBase (const SimpleBase &sb)
	SimpleBase (const String &name)
	SimpleBase (const String &name, const String &unit)
virtual	~SimpleBase ()
virtual SimpleBase &	operator= (const SimpleBase &sb)
void	computeAllDescriptors (AtomContainer &ac)
void	setDataFolder (const char *folder)
Public Member Functions inherited from BALL::Descriptor
	Descriptor ()
	Descriptor (const Descriptor &descriptor)
	Descriptor (const String &name)
	Descriptor (const String &name, const String &unit)
virtual	~Descriptor ()
Descriptor &	operator= (const Descriptor &descriptor)
Processor::Result	operator() (AtomContainer &ac)
const String &	getName () const
void	setName (const String &name)
void	setUnit (const String &name)
const String &	getUnit () const
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()
virtual bool	start ()
virtual bool	finish ()

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType	result_type
typedef ArgumentType	argument_type
typedef ArgumentType &	argument_reference
typedef const ArgumentType &	const_argument_reference
typedef ArgumentType *	argument_pointer
typedef const ArgumentType *	const_argument_pointer
bool	isValid_ (AtomContainer &ac)
void	calculate_ (AtomContainer &ac)

Detailed Description

The vertex adjacency equality si calculateed using the formula: (-(1-f) \log_2(1-f) - f \log_2 f ), where $f$ is defined as: ( f = \frac{(n^2 -2m)}{n^2}), where $n$ is the number of heavy atoms and $m$ is the number of heavy bonds. If $f$ is not in $(0,1)$ then $0$ is returned.

Definition at line 1054 of file simpleDescriptors.h.

Constructor & Destructor Documentation

VertexAdjacencyEquality() [1/2]

BALL::VertexAdjacencyEquality::VertexAdjacencyEquality

(

)

Default constructor

VertexAdjacencyEquality() [2/2]

BALL::VertexAdjacencyEquality::VertexAdjacencyEquality

(

const VertexAdjacencyEquality &

vae

)

Copy constructor

~VertexAdjacencyEquality()

virtual BALL::VertexAdjacencyEquality::~VertexAdjacencyEquality ( )

virtual

Destructor

Member Function Documentation

compute()

double BALL::VertexAdjacencyEquality::compute ( AtomContainer & ac )

virtual

Reimplemented from BALL::Descriptor.

operator=()

VertexAdjacencyEquality & BALL::VertexAdjacencyEquality::operator=

(

const VertexAdjacencyEquality &

vae

)

Assignment operator