BALL::PairExpInteractionEnergyProcessor Class
Reference
[Solvation
methods]
Processor for the
computation of the van-derWaals interaction energy of a
molecule. More...
#include <pairExpInteractionEnergyProcessor.h>
Inheritance diagram for
BALL::PairExpInteractionEnergyProcessor:
[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.
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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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| PairExpInteractionEnergyProcessor () | |
| Default
constructor. |
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| PairExpInteractionEnergyProcessor (const PairExpInteractionEnergyProcessor &proc) | |
| Copy constructor. |
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| virtual | ~PairExpInteractionEnergyProcessor () |
| Destructor. |
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Assignment
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const PairExpInteractionEnergyProcessor & |
operator= (const PairExpInteractionEnergyProcessor &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 () |
| finish method |
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Public Attributes |
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Options
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| Options | options |
| Options for the calculation of the
free energy. |
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Protected Attributes |
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| double | alpha_ |
| double | C1_ |
| double | C2_ |
| SolventDescriptor | solvent_ |
| RDFParameter | rdf_parameter_ |
Detailed Description
Processor for the computation of the van-derWaals interaction energy of a molecule.This processor uses a 6-exp pair potential for the calculation of dispersion and repulsion energies.
