Pair6_12InteractionEnergyProcessor Class Reference
[Solvation methods]

Processor for the computation of the van-der-Waals interaction energy of a molecule with its surrounding. More...

#include <pair6_12InteractionEnergyProcessor.h>

Inheritance diagram for Pair6_12InteractionEnergyProcessor:

List of all members.

Public Types
enum	SurfaceType { SURFACE__UNKNOWN = 0, SURFACE__SAS = 1, SURFACE__SES = 2, SURFACE__EXTERNAL = 3 }
Public Member Functions
Constructors and destructors
	Pair6_12InteractionEnergyProcessor () throw ()
	Default constructor.
	Pair6_12InteractionEnergyProcessor (const Pair6_12InteractionEnergyProcessor &proc) throw ()
	Copy constructor.
	Pair6_12InteractionEnergyProcessor (const SolventDescriptor &solvent, const RDFParameter &rdf_param, const Pair6_12RDFIntegrator &rdf_integrator) throw ()
	Detailed constructor.
virtual	~Pair6_12InteractionEnergyProcessor () throw ()
	Destructor.
Accessors
void	setSolventDescriptor (const SolventDescriptor &solvent) throw ()
	Set the solvent descriptor.
const SolventDescriptor &	getSolventDescriptor () const throw ()
	Get the solvent descriptor.
void	setRDFParameters (const RDFParameter &rdf_parameter) throw ()
	Set the parameters for the radial distribution function.
const RDFParameter &	getRDFParameter () const throw ()
	Get the parameters for the radial distribution function.
void	setRDFIntegrator (const Pair6_12RDFIntegrator &integrator) throw ()
	Set the integrator of this processor.
const Pair6_12RDFIntegrator &	getRDFIntegrator () const throw ()
	Get the integrator of this processor.
Assignment
const Pair6_12InteractionEnergyProcessor &	operator= (const Pair6_12InteractionEnergyProcessor &proc) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear function.
Processor functions
virtual bool	finish () throw (Exception::DivisionByZero)
	finish method
Predicates
bool	operator== (const Pair6_12InteractionEnergyProcessor &proc) const throw ()
	Equality operator.
Public Attributes
Options
Options	options
	Options for the calculation of the caviation free energy.
Protected Attributes
SolventDescriptor	solvent_
RDFParameter	rdf_parameter_
Pair6_12RDFIntegrator	rdf_integrator_

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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.

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Constructor & Destructor Documentation

Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor (  const Pair6_12InteractionEnergyProcessor &  proc  )  throw ()

Copy constructor. Parameters: proc  the processor to copy

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

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)

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Member Function Documentation

const Pair6_12RDFIntegrator& Pair6_12InteractionEnergyProcessor::getRDFIntegrator (   )  const throw ()

Get the integrator of this processor. Returns: the current integrator

const RDFParameter& Pair6_12InteractionEnergyProcessor::getRDFParameter (   )  const throw ()

Get the parameters for the radial distribution function. Returns: a const reference of the current RDF parameter

const SolventDescriptor& Pair6_12InteractionEnergyProcessor::getSolventDescriptor (   )  const throw ()

Get the solvent descriptor. Returns: the current solvent descriptor of this instance

void Pair6_12InteractionEnergyProcessor::setRDFIntegrator (  const Pair6_12RDFIntegrator &  integrator  )  throw ()

Set the integrator of this processor. Parameters: integrator  the integrator to be set

void Pair6_12InteractionEnergyProcessor::setRDFParameters (  const RDFParameter &  rdf_parameter  )  throw ()

Set the parameters for the radial distribution function. Parameters: rdf_parameter  the RDF parameter to be set

void Pair6_12InteractionEnergyProcessor::setSolventDescriptor (  const SolventDescriptor &  solvent  )  throw ()

Set the solvent descriptor. Parameters: solvent  the solvent descriptor to be set