Inheritance diagram for BALL::NumberOfRotatableBonds:

Public Member Functions
Constructors and Destructors
	NumberOfRotatableBonds ()

	NumberOfRotatableBonds (const NumberOfRotatableBonds &nrb)

virtual	~NumberOfRotatableBonds ()

Assignment
NumberOfRotatableBonds &	operator= (const NumberOfRotatableBonds &nrb)

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

virtual double	compute (AtomContainer &ac)

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< AtomContainer, Processor::Result >
typedef Processor::Result	result_type

typedef AtomContainer	argument_type

typedef AtomContainer &	argument_reference

typedef const AtomContainer &	const_argument_reference

typedef AtomContainer *	argument_pointer

typedef const AtomContainer *	const_argument_pointer

Protected Member Functions inherited from BALL::SimpleBase
bool	isValid_ (AtomContainer &ac)

void	calculate_ (AtomContainer &ac)

Predicates

Detailed Description

This descriptor counts the number of rotatable bonds, a bond ia rotatble if it is heavy, not in a ring and not bounds lone atoms like halogens.

Definition at line 932 of file simpleDescriptors.h.

Constructor & Destructor Documentation

BALL::NumberOfRotatableBonds::NumberOfRotatableBonds ( )

Default constructor

BALL::NumberOfRotatableBonds::NumberOfRotatableBonds ( const NumberOfRotatableBonds & nrb )

Copy constructor

virtual BALL::NumberOfRotatableBonds::~NumberOfRotatableBonds ( )

virtual

Destructors

NumberOfRotatableBonds& BALL::NumberOfRotatableBonds::operator= ( const NumberOfRotatableBonds & nrb )

Assignment operator