BALL::Pair6_12InteractionEnergyProcessor Class Reference

#include <BALL/SOLVATION/pair6_12InteractionEnergyProcessor.h>

Inheritance diagram for BALL::Pair6_12InteractionEnergyProcessor:

Classes
struct	Default
struct	Option

Public Types
enum	SurfaceType { SURFACE__UNKNOWN = 0, SURFACE__SAS = 1, SURFACE__SES = 2, SURFACE__EXTERNAL = 3 }

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 () throw (Exception::DivisionByZero)
Predicates
bool	operator== (const Pair6_12InteractionEnergyProcessor &proc) const
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

Protected Attributes
SolventDescriptor	solvent_
RDFParameter	rdf_parameter_
Pair6_12RDFIntegrator	rdf_integrator_
Protected Attributes inherited from BALL::EnergyProcessor
const AtomContainer *	fragment_
double	energy_
bool	valid_

Private Member Functions
void	getExternalSurface_ (std::vector< std::pair< Vector3, Surface > > &surface_map, const char *surface_file)

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

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

BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor

(

)

Default constructor

BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor

(

const Pair6_12InteractionEnergyProcessor &

proc

)

Copy constructor

Parameters

proc	the processor to copy

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)

virtual BALL::Pair6_12InteractionEnergyProcessor::~Pair6_12InteractionEnergyProcessor ( )

virtual

Destructor

Member Function Documentation

virtual void BALL::Pair6_12InteractionEnergyProcessor::clear ( )

virtual

Clear function

Reimplemented from BALL::EnergyProcessor.

virtual bool BALL::Pair6_12InteractionEnergyProcessor::finish ( ) throw (Exception::DivisionByZero)

virtual

finish method

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

void BALL::Pair6_12InteractionEnergyProcessor::getExternalSurface_ ( std::vector< std::pair< Vector3, Surface > > &  surface_map, const char *  surface_file  )

private

const Pair6_12RDFIntegrator& BALL::Pair6_12InteractionEnergyProcessor::getRDFIntegrator

(

)

const

Get the integrator of this processor

Returns

the current integrator

const RDFParameter& BALL::Pair6_12InteractionEnergyProcessor::getRDFParameter

(

)

const

Get the parameters for the radial distribution function

Returns

a const reference of the current RDF parameter

const SolventDescriptor& BALL::Pair6_12InteractionEnergyProcessor::getSolventDescriptor

(

)

const

Get the solvent descriptor.

Returns

the current solvent descriptor of this instance

const Pair6_12InteractionEnergyProcessor& BALL::Pair6_12InteractionEnergyProcessor::operator=

(

const Pair6_12InteractionEnergyProcessor &

proc

)

Assignment operator

bool BALL::Pair6_12InteractionEnergyProcessor::operator==

(

const Pair6_12InteractionEnergyProcessor &

proc

)

const

Equality operator

void BALL::Pair6_12InteractionEnergyProcessor::setRDFIntegrator

(

const Pair6_12RDFIntegrator &

integrator

)

Set the integrator of this processor

Parameters

integrator

the integrator to be set

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

void BALL::Pair6_12InteractionEnergyProcessor::setSolventDescriptor

(

const SolventDescriptor &

solvent

)

Set the solvent descriptor.

Parameters

solvent

the solvent descriptor to be set

Member Data Documentation

Options BALL::Pair6_12InteractionEnergyProcessor::options

Options for the calculation of the caviation free energy

Definition at line 267 of file pair6_12InteractionEnergyProcessor.h.

Pair6_12RDFIntegrator BALL::Pair6_12InteractionEnergyProcessor::rdf_integrator_

protected

Definition at line 293 of file pair6_12InteractionEnergyProcessor.h.

RDFParameter BALL::Pair6_12InteractionEnergyProcessor::rdf_parameter_

protected

Definition at line 289 of file pair6_12InteractionEnergyProcessor.h.

SolventDescriptor BALL::Pair6_12InteractionEnergyProcessor::solvent_

protected

Definition at line 285 of file pair6_12InteractionEnergyProcessor.h.