BALL::Pair6_12InteractionEnergyProcessor Class Reference
[Solvation methods]

#include <BALL/SOLVATION/pair6_12InteractionEnergyProcessor.h>

Inheritance diagram for BALL::Pair6_12InteractionEnergyProcessor:

List of all members.

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 Attributes
Options
Options	options
Protected Attributes
SolventDescriptor	solvent_
RDFParameter	rdf_parameter_
Pair6_12RDFIntegrator	rdf_integrator_
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.

---

Member Enumeration Documentation

enum BALL::Pair6_12InteractionEnergyProcessor::SurfaceType

Enumerator:

SURFACE__UNKNOWN
SURFACE__SAS
SURFACE__SES
SURFACE__EXTERNAL

---

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

Pair6_12RDFIntegrator BALL::Pair6_12InteractionEnergyProcessor::rdf_integrator_ [protected]

RDFParameter BALL::Pair6_12InteractionEnergyProcessor::rdf_parameter_ [protected]

SolventDescriptor BALL::Pair6_12InteractionEnergyProcessor::solvent_ [protected]