BALL::EnergyProcessor Class Reference

#include <BALL/ENERGY/energyProcessor.h>

Inheritance diagram for BALL::EnergyProcessor:

Public Member Functions
Constructors and Destructors
	EnergyProcessor ()
	EnergyProcessor (const EnergyProcessor &proc)
virtual	~EnergyProcessor ()
Assignment
const EnergyProcessor &	operator= (const EnergyProcessor &proc)
virtual void	clear ()
Processor related methods
virtual bool	start ()
virtual Processor::Result	operator() (AtomContainer &fragment)
Accessors
double	getEnergy () const
Predicates
bool	isValid () const
bool	operator== (const EnergyProcessor &proc) const
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()
virtual bool	finish ()

Protected Attributes
const AtomContainer *	fragment_
double	energy_
bool	valid_

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

Detailed Description

Processor for energy calculations. With this class we provide an interface to different (free) energy calculations.

Definition at line 30 of file energyProcessor.h.

Constructor & Destructor Documentation

BALL::EnergyProcessor::EnergyProcessor

(

)

Default constructor

BALL::EnergyProcessor::EnergyProcessor

(

const EnergyProcessor &

proc

)

Copy constructor

virtual BALL::EnergyProcessor::~EnergyProcessor ( )

virtual

Destructor

Member Function Documentation

virtual void BALL::EnergyProcessor::clear ( )

virtual

Clear method.

Reimplemented in BALL::Pair6_12InteractionEnergyProcessor, BALL::PairExpInteractionEnergyProcessor, BALL::ReissCavFreeEnergyProcessor, BALL::PierottiCavFreeEnergyProcessor, BALL::UhligCavFreeEnergyProcessor, BALL::PCMCavFreeEnergyProcessor, and BALL::ComposedEnergyProcessor.

double BALL::EnergyProcessor::getEnergy

(

)

const

Return the computed energy

bool BALL::EnergyProcessor::isValid

(

)

const

Validity.

virtual Processor::Result BALL::EnergyProcessor::operator() ( AtomContainer &  fragment )

virtual

Operator-function. This function only stores the AtomContainer.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

const EnergyProcessor& BALL::EnergyProcessor::operator=

(

const EnergyProcessor &

proc

)

Assignment operator.

bool BALL::EnergyProcessor::operator==

(

const EnergyProcessor &

proc

)

const

Equality operator.

virtual bool BALL::EnergyProcessor::start ( )

virtual

Start-function.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

Member Data Documentation

double BALL::EnergyProcessor::energy_

protected

Definition at line 110 of file energyProcessor.h.

const AtomContainer* BALL::EnergyProcessor::fragment_

protected

Definition at line 107 of file energyProcessor.h.

bool BALL::EnergyProcessor::valid_

protected

Definition at line 113 of file energyProcessor.h.