BALL  1.5.0
Classes | Public Types | List of all members
BALL::Pair6_12InteractionEnergyProcessor Class Reference

#include <BALL/SOLVATION/pair6_12InteractionEnergyProcessor.h>

Inheritance diagram for BALL::Pair6_12InteractionEnergyProcessor:
BALL::EnergyProcessor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< ArgumentType, ResultType >

Classes

struct  Default
 
struct  Option
 

Public Types

enum  SurfaceType { SURFACE__UNKNOWN = 0 , SURFACE__SAS = 1 , SURFACE__SES = 2 , SURFACE__EXTERNAL = 3 }
 
- Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType result_type
 
typedef ArgumentType argument_type
 
typedef ArgumentType & argument_reference
 
typedef const ArgumentType & const_argument_reference
 
typedef ArgumentType * argument_pointer
 
typedef const ArgumentType * const_argument_pointer
 

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_12InteractionEnergyProcessoroperator= (const Pair6_12InteractionEnergyProcessor &proc)
 
virtual void clear ()
 
Processor functions
virtual bool finish ()
 
- 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
 

Predicates

SolventDescriptor solvent_
 
RDFParameter rdf_parameter_
 
Pair6_12RDFIntegrator rdf_integrator_
 
bool operator== (const Pair6_12InteractionEnergyProcessor &proc) const
 

Additional Inherited Members

- Protected Attributes inherited from BALL::EnergyProcessor
const AtomContainerfragment_
 
double energy_
 
bool valid_
 

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

◆ SurfaceType

Enumerator
SURFACE__UNKNOWN 
SURFACE__SAS 
SURFACE__SES 
SURFACE__EXTERNAL 

Definition at line 55 of file pair6_12InteractionEnergyProcessor.h.

Constructor & Destructor Documentation

◆ Pair6_12InteractionEnergyProcessor() [1/3]

BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor ( )

Default constructor

◆ Pair6_12InteractionEnergyProcessor() [2/3]

BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor ( const Pair6_12InteractionEnergyProcessor proc)

Copy constructor

Parameters
procthe processor to copy

◆ Pair6_12InteractionEnergyProcessor() [3/3]

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)

◆ ~Pair6_12InteractionEnergyProcessor()

virtual BALL::Pair6_12InteractionEnergyProcessor::~Pair6_12InteractionEnergyProcessor ( )
virtual

Destructor

Member Function Documentation

◆ clear()

virtual void BALL::Pair6_12InteractionEnergyProcessor::clear ( )
virtual

Clear function

Reimplemented from BALL::EnergyProcessor.

◆ finish()

virtual bool BALL::Pair6_12InteractionEnergyProcessor::finish ( )
virtual

◆ getRDFIntegrator()

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

Get the integrator of this processor

Returns
the current integrator

◆ getRDFParameter()

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

Get the parameters for the radial distribution function

Returns
a const reference of the current RDF parameter

◆ getSolventDescriptor()

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

Get the solvent descriptor.

Returns
the current solvent descriptor of this instance

◆ operator=()

const Pair6_12InteractionEnergyProcessor& BALL::Pair6_12InteractionEnergyProcessor::operator= ( const Pair6_12InteractionEnergyProcessor proc)

Assignment operator

◆ operator==()

bool BALL::Pair6_12InteractionEnergyProcessor::operator== ( const Pair6_12InteractionEnergyProcessor proc) const

Equality operator

◆ setRDFIntegrator()

void BALL::Pair6_12InteractionEnergyProcessor::setRDFIntegrator ( const Pair6_12RDFIntegrator integrator)

Set the integrator of this processor

Parameters
integratorthe integrator to be set

◆ setRDFParameters()

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

◆ setSolventDescriptor()

void BALL::Pair6_12InteractionEnergyProcessor::setSolventDescriptor ( const SolventDescriptor solvent)

Set the solvent descriptor.

Parameters
solventthe solvent descriptor to be set

Member Data Documentation

◆ options

Options BALL::Pair6_12InteractionEnergyProcessor::options

Options for the calculation of the caviation free energy

Definition at line 265 of file pair6_12InteractionEnergyProcessor.h.

◆ rdf_integrator_

Pair6_12RDFIntegrator BALL::Pair6_12InteractionEnergyProcessor::rdf_integrator_
protected

Definition at line 291 of file pair6_12InteractionEnergyProcessor.h.

◆ rdf_parameter_

RDFParameter BALL::Pair6_12InteractionEnergyProcessor::rdf_parameter_
protected

Definition at line 287 of file pair6_12InteractionEnergyProcessor.h.

◆ solvent_

SolventDescriptor BALL::Pair6_12InteractionEnergyProcessor::solvent_
protected

Definition at line 283 of file pair6_12InteractionEnergyProcessor.h.