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