BALL  1.5.0
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BALL::ComposedEnergyProcessor Class Reference

#include <BALL/ENERGY/composedEnergyProcessor.h>

Inheritance diagram for BALL::ComposedEnergyProcessor:
BALL::EnergyProcessor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result >

Public Member Functions

Constructors and destructors
 ComposedEnergyProcessor ()
 
 ComposedEnergyProcessor (const ComposedEnergyProcessor &composed_energy_proc)
 
 ComposedEnergyProcessor (EnergyProcessorList proc_list)
 
virtual ~ComposedEnergyProcessor ()
 
Assignment
const ComposedEnergyProcessoroperator= (const ComposedEnergyProcessor &proc)
 
virtual void clear ()
 
Processor functions
virtual bool finish ()
 
Accessors
void addComponent (EnergyProcessor *proc)
 
void removeComponent (EnergyProcessor *proc)
 
Size getNumberOfEnergyProcessors () const
 
- Public Member Functions inherited from BALL::EnergyProcessor
 EnergyProcessor ()
 
 EnergyProcessor (const EnergyProcessor &proc)
 
virtual ~EnergyProcessor ()
 
const EnergyProcessoroperator= (const EnergyProcessor &proc)
 
virtual bool start ()
 
virtual Processor::Result operator() (AtomContainer &fragment)
 
double getEnergy () const
 
bool isValid () const
 
bool operator== (const EnergyProcessor &proc) const
 
- Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
 UnaryProcessor ()
 
 UnaryProcessor (const UnaryProcessor &)
 
virtual ~UnaryProcessor ()
 

Predicates

EnergyProcessorList components_
 
bool operator== (const ComposedEnergyProcessor &proc) const
 

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
 
- Protected Attributes inherited from BALL::EnergyProcessor
const AtomContainerfragment_
 
double energy_
 
bool valid_
 

Detailed Description

A class for composed energy calculations. Most energies are compositions of several energy contributions. To model this in a convenient way this class is intended to calculate and sum a given list of energy contributions.

See also
EnergyProcessor

Definition at line 34 of file composedEnergyProcessor.h.

Constructor & Destructor Documentation

◆ ComposedEnergyProcessor() [1/3]

BALL::ComposedEnergyProcessor::ComposedEnergyProcessor ( )

Default constructor

◆ ComposedEnergyProcessor() [2/3]

BALL::ComposedEnergyProcessor::ComposedEnergyProcessor ( const ComposedEnergyProcessor composed_energy_proc)

Copy constructor

◆ ComposedEnergyProcessor() [3/3]

BALL::ComposedEnergyProcessor::ComposedEnergyProcessor ( EnergyProcessorList  proc_list)

Detailed constructor

◆ ~ComposedEnergyProcessor()

virtual BALL::ComposedEnergyProcessor::~ComposedEnergyProcessor ( )
virtual

Destructor

Member Function Documentation

◆ addComponent()

void BALL::ComposedEnergyProcessor::addComponent ( EnergyProcessor proc)

Add a component to the list of EnergyProcessors

◆ clear()

virtual void BALL::ComposedEnergyProcessor::clear ( )
virtual

Clear method. Clears the calculated energy and the list of processors.

Reimplemented from BALL::EnergyProcessor.

◆ finish()

virtual bool BALL::ComposedEnergyProcessor::finish ( )
virtual

Do all calculations and sum up the different energy contributions

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

◆ getNumberOfEnergyProcessors()

Size BALL::ComposedEnergyProcessor::getNumberOfEnergyProcessors ( ) const

Get number of added EnergyProcessors.

◆ operator=()

const ComposedEnergyProcessor& BALL::ComposedEnergyProcessor::operator= ( const ComposedEnergyProcessor proc)

Assignment operator

◆ operator==()

bool BALL::ComposedEnergyProcessor::operator== ( const ComposedEnergyProcessor proc) const

Equality operator

◆ removeComponent()

void BALL::ComposedEnergyProcessor::removeComponent ( EnergyProcessor proc)

remove a component from the list

Member Data Documentation

◆ components_

EnergyProcessorList BALL::ComposedEnergyProcessor::components_
protected

Definition at line 116 of file composedEnergyProcessor.h.