BALL::Pair6_12InteractionEnergyProcessor Class Reference

#include <BALL/SOLVATION/pair6_12InteractionEnergyProcessor.h>

Inheritance diagram for BALL::Pair6_12InteractionEnergyProcessor:

Classes
struct	Option
struct	Default

Public Types
enum	SurfaceType { SURFACE__UNKNOWN = 0 , SURFACE__SAS = 1 , SURFACE__SES = 2 , SURFACE__EXTERNAL = 3 }
Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType	result_type
typedef ArgumentType	argument_type
typedef ArgumentType &	argument_reference
typedef const ArgumentType &	const_argument_reference
typedef ArgumentType *	argument_pointer
typedef const ArgumentType *	const_argument_pointer

Public Member Functions
Constructors and destructors
	Pair6_12InteractionEnergyProcessor ()
	Pair6_12InteractionEnergyProcessor (const Pair6_12InteractionEnergyProcessor &proc)
	Pair6_12InteractionEnergyProcessor (const SolventDescriptor &solvent, const RDFParameter &rdf_param, const Pair6_12RDFIntegrator &rdf_integrator)
virtual	~Pair6_12InteractionEnergyProcessor ()
Accessors
void	setSolventDescriptor (const SolventDescriptor &solvent)
const SolventDescriptor &	getSolventDescriptor () const
void	setRDFParameters (const RDFParameter &rdf_parameter)
const RDFParameter &	getRDFParameter () const
void	setRDFIntegrator (const Pair6_12RDFIntegrator &integrator)
const Pair6_12RDFIntegrator &	getRDFIntegrator () const
Assignment
const Pair6_12InteractionEnergyProcessor &	operator= (const Pair6_12InteractionEnergyProcessor &proc)
virtual void	clear ()
Processor functions
virtual bool	finish ()
Public Member Functions inherited from BALL::EnergyProcessor
	EnergyProcessor ()
	EnergyProcessor (const EnergyProcessor &proc)
virtual	~EnergyProcessor ()
const EnergyProcessor &	operator= (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 ()

Public Attributes
Options
Options	options

Predicates
SolventDescriptor	solvent_
RDFParameter	rdf_parameter_
Pair6_12RDFIntegrator	rdf_integrator_
bool	operator== (const Pair6_12InteractionEnergyProcessor &proc) const

Additional Inherited Members
const AtomContainer *	fragment_
double	energy_
bool	valid_

Detailed Description

Processor for the computation of the van-der-Waals interaction energy of a molecule with its surrounding. This processor uses a 6_12 pair potential for the calculation of dispersion and repulsion energies.

Energies are computed in units of kJ/mol.

Definition at line 48 of file pair6_12InteractionEnergyProcessor.h.

Member Enumeration Documentation

SurfaceType

enum BALL::Pair6_12InteractionEnergyProcessor::SurfaceType

Enumerator
SURFACE__UNKNOWN
SURFACE__SAS
SURFACE__SES
SURFACE__EXTERNAL

Definition at line 55 of file pair6_12InteractionEnergyProcessor.h.

Constructor & Destructor Documentation

Pair6_12InteractionEnergyProcessor() [1/3]

BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor

(

)

Default constructor

Pair6_12InteractionEnergyProcessor() [2/3]

BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor

(

const Pair6_12InteractionEnergyProcessor &

proc

)

Copy constructor

Parameters

proc	the processor to copy

Pair6_12InteractionEnergyProcessor() [3/3]

BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor	(	const SolventDescriptor &	solvent,
		const RDFParameter &	rdf_param,
		const Pair6_12RDFIntegrator &	rdf_integrator )

Detailed constructor

Parameters

solvent

a description of the surrounding solvent (

See also

SolventDescriptor)

Parameters

rdf_param

the parameters for the radial distribution function (

See also

RDFParameter)

Parameters

rdf_integrator

the integrator needed for structural integration (

See also

Pair6_12RDFIntegrator)

~Pair6_12InteractionEnergyProcessor()

virtual BALL::Pair6_12InteractionEnergyProcessor::~Pair6_12InteractionEnergyProcessor ( )

virtual

Destructor

Member Function Documentation

clear()

virtual void BALL::Pair6_12InteractionEnergyProcessor::clear ( )

virtual

Clear function

Reimplemented from BALL::EnergyProcessor.

finish()

virtual bool BALL::Pair6_12InteractionEnergyProcessor::finish ( )

virtual

Exceptions

BALL::Exception::DivisionByZero

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

getRDFIntegrator()

const Pair6_12RDFIntegrator & BALL::Pair6_12InteractionEnergyProcessor::getRDFIntegrator

(

)

const

Get the integrator of this processor

Returns

the current integrator

getRDFParameter()

const RDFParameter & BALL::Pair6_12InteractionEnergyProcessor::getRDFParameter

(

)

const

Get the parameters for the radial distribution function

Returns

a const reference of the current RDF parameter

getSolventDescriptor()

const SolventDescriptor & BALL::Pair6_12InteractionEnergyProcessor::getSolventDescriptor

(

)

const

Get the solvent descriptor.

Returns

the current solvent descriptor of this instance

operator=()

const Pair6_12InteractionEnergyProcessor & BALL::Pair6_12InteractionEnergyProcessor::operator=

(

const Pair6_12InteractionEnergyProcessor &

proc

)

Assignment operator

operator==()

bool BALL::Pair6_12InteractionEnergyProcessor::operator==

(

const Pair6_12InteractionEnergyProcessor &

proc

)

const

Equality operator

setRDFIntegrator()

void BALL::Pair6_12InteractionEnergyProcessor::setRDFIntegrator

(

const Pair6_12RDFIntegrator &

integrator

)

Set the integrator of this processor

Parameters

integrator

the integrator to be set

setRDFParameters()

void BALL::Pair6_12InteractionEnergyProcessor::setRDFParameters

(

const RDFParameter &

rdf_parameter

)

Set the parameters for the radial distribution function

Parameters

rdf_parameter

the RDF parameter to be set

setSolventDescriptor()

void BALL::Pair6_12InteractionEnergyProcessor::setSolventDescriptor

(

const SolventDescriptor &

solvent

)

Set the solvent descriptor.

Parameters

solvent

the solvent descriptor to be set

Member Data Documentation

options

Options BALL::Pair6_12InteractionEnergyProcessor::options

Options for the calculation of the caviation free energy

Definition at line 265 of file pair6_12InteractionEnergyProcessor.h.

rdf_integrator_

Pair6_12RDFIntegrator BALL::Pair6_12InteractionEnergyProcessor::rdf_integrator_

protected

Definition at line 291 of file pair6_12InteractionEnergyProcessor.h.

rdf_parameter_

RDFParameter BALL::Pair6_12InteractionEnergyProcessor::rdf_parameter_

protected

Definition at line 287 of file pair6_12InteractionEnergyProcessor.h.

solvent_

SolventDescriptor BALL::Pair6_12InteractionEnergyProcessor::solvent_

protected

Definition at line 283 of file pair6_12InteractionEnergyProcessor.h.