BALL::RelNumberOfRotatableBonds Class Reference

#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::RelNumberOfRotatableBonds:

Public Member Functions
Constructors and Destructors
	RelNumberOfRotatableBonds ()
	RelNumberOfRotatableBonds (const RelNumberOfRotatableBonds &rnrb)
virtual	~RelNumberOfRotatableBonds ()
Assignment
RelNumberOfRotatableBonds &	operator= (const RelNumberOfRotatableBonds &rnrb)
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

This descriptor returns the fraction of rotatble bonds. It is calculated by deviding the number of rotatable bonds by the number of bonds

Definition at line 967 of file simpleDescriptors.h.

Constructor & Destructor Documentation

RelNumberOfRotatableBonds() [1/2]

BALL::RelNumberOfRotatableBonds::RelNumberOfRotatableBonds

(

)

Default constructor

RelNumberOfRotatableBonds() [2/2]

BALL::RelNumberOfRotatableBonds::RelNumberOfRotatableBonds

(

const RelNumberOfRotatableBonds &

rnrb

)

Copy constructor

~RelNumberOfRotatableBonds()

virtual BALL::RelNumberOfRotatableBonds::~RelNumberOfRotatableBonds ( )

virtual

Destructor

Member Function Documentation

compute()

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

virtual

Reimplemented from BALL::Descriptor.

operator=()

RelNumberOfRotatableBonds & BALL::RelNumberOfRotatableBonds::operator=

(

const RelNumberOfRotatableBonds &

rnrb

)

Assignment operator