BALL  1.4.1
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BALL::Pair6_12InteractionEnergyProcessor Class Reference

#include <BALL/SOLVATION/pair6_12InteractionEnergyProcessor.h>

Inheritance diagram for BALL::Pair6_12InteractionEnergyProcessor:
BALL::EnergyProcessor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result >

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 SolventDescriptorgetSolventDescriptor () const
void setRDFParameters (const RDFParameter &rdf_parameter)
const RDFParametergetRDFParameter () const
void setRDFIntegrator (const Pair6_12RDFIntegrator &integrator)
const Pair6_12RDFIntegratorgetRDFIntegrator () 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 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 ()

Public Attributes

Options
Options options

Protected Attributes

SolventDescriptor solvent_
RDFParameter rdf_parameter_
Pair6_12RDFIntegrator rdf_integrator_
- Protected Attributes inherited from BALL::EnergyProcessor
const AtomContainerfragment_
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

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
procthe processor to copy
BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor ( const SolventDescriptor solvent,
const RDFParameter rdf_param,
const Pair6_12RDFIntegrator rdf_integrator 
)

Detailed constructor

Parameters
solventa description of the surrounding solvent (
See Also
SolventDescriptor)
Parameters
rdf_paramthe parameters for the radial distribution function (
See Also
RDFParameter)
Parameters
rdf_integratorthe 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
integratorthe integrator to be set
void BALL::Pair6_12InteractionEnergyProcessor::setRDFParameters ( const RDFParameter rdf_parameter)

Set the parameters for the radial distribution function

Parameters
rdf_parameterthe RDF parameter to be set
void BALL::Pair6_12InteractionEnergyProcessor::setSolventDescriptor ( const SolventDescriptor solvent)

Set the solvent descriptor.

Parameters
solventthe 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.