BALL::Pair6_12InteractionEnergyProcessor Class Reference
[Solvation methods]

#include <BALL/SOLVATION/pair6_12InteractionEnergyProcessor.h>

Inheritance diagram for BALL::Pair6_12InteractionEnergyProcessor:
Inheritance graph
[legend]

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.

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.

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