EnergyProcessor Class Reference
[Miscellaneous]

Processor for energy calculations. More...

#include <energyProcessor.h>

Inheritance diagram for EnergyProcessor:

List of all members.

Public Member Functions
Constructors and Destructors
	EnergyProcessor () throw ()
	Default constructor.
	EnergyProcessor (const EnergyProcessor &proc) throw ()
	Copy constructor.
virtual	~EnergyProcessor () throw ()
	Destructor.
Assignment
const EnergyProcessor &	operator= (const EnergyProcessor &proc) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
Processor related methods
virtual bool	start () throw ()
	Start-function.
virtual Processor::Result	operator() (AtomContainer &fragment) throw ()
	Operator-function.
Accessors
double	getEnergy () const throw ()
	Return the computed energy.
Predicates
bool	isValid () const throw ()
	Validity.
bool	operator== (const EnergyProcessor &proc) const throw ()
	Equality operator.
Protected Attributes
const AtomContainer *	fragment_
double	energy_
bool	valid_

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Detailed Description

Processor for energy calculations.

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

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Member Function Documentation

virtual void EnergyProcessor::clear (   )  throw () [virtual]

Clear method. Reimplemented in ComposedEnergyProcessor, Pair6_12InteractionEnergyProcessor, PairExpInteractionEnergyProcessor, PCMCavFreeEnergyProcessor, PierottiCavFreeEnergyProcessor, ReissCavFreeEnergyProcessor, and UhligCavFreeEnergyProcessor.

bool EnergyProcessor::isValid (   )  const throw ()

Validity.

virtual Processor::Result EnergyProcessor::operator() (  AtomContainer &  fragment  )  throw () [virtual]

Operator-function. This function only stores the AtomContainer. Reimplemented from UnaryProcessor< AtomContainer >.

const EnergyProcessor& EnergyProcessor::operator= (  const EnergyProcessor &  proc  )  throw ()

Assignment operator.

bool EnergyProcessor::operator== (  const EnergyProcessor &  proc  )  const throw ()

Equality operator.

virtual bool EnergyProcessor::start (   )  throw () [virtual]

Start-function. Reimplemented from UnaryProcessor< AtomContainer >.