BALL  1.4.1
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Protected Attributes | List of all members
BALL::EnergyProcessor Class Reference

#include <BALL/ENERGY/energyProcessor.h>

Inheritance diagram for BALL::EnergyProcessor:
BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result > BALL::ComposedEnergyProcessor BALL::Pair6_12InteractionEnergyProcessor BALL::PairExpInteractionEnergyProcessor BALL::PCMCavFreeEnergyProcessor BALL::PierottiCavFreeEnergyProcessor BALL::ReissCavFreeEnergyProcessor BALL::UhligCavFreeEnergyProcessor

Public Member Functions

Constructors and Destructors
 EnergyProcessor ()
 EnergyProcessor (const EnergyProcessor &proc)
virtual ~EnergyProcessor ()
Assignment
const EnergyProcessoroperator= (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 AtomContainerfragment_
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 AtomContainerargument_reference
typedef const AtomContainerconst_argument_reference
typedef AtomContainerargument_pointer
typedef const AtomContainerconst_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
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.