BALL::PierottiCavFreeEnergyProcessor Class Reference
[Solvation
methods]
Processor for the
computation of the cavitation free energy. More...
#include <pierottiCavFreeEnergyProcessor.h>
Inheritance diagram for BALL::PierottiCavFreeEnergyProcessor:
[legend]
Classes |
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| struct | Default |
| Default
values for cavitation free anergy calculations.
More... |
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| struct | Option |
| Symbolic names for option keys.
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Public Member Functions |
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Constructors and Destructors
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| PierottiCavFreeEnergyProcessor () | |
| Default
constructor. |
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| PierottiCavFreeEnergyProcessor (const PierottiCavFreeEnergyProcessor &proc) | |
| Copy constructor. |
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| virtual | ~PierottiCavFreeEnergyProcessor () |
| Destructor. |
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Assignment
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const PierottiCavFreeEnergyProcessor & |
operator= (const PierottiCavFreeEnergyProcessor &proc) |
| Assignment operator. |
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| virtual void | clear () |
| Clear function. |
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Predicates
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| bool | operator== (const PierottiCavFreeEnergyProcessor &proc) const |
| Equality operator. |
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processor functions
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| virtual bool | finish () |
| This is where the actual computation
takes place. |
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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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Detailed Description
Processor for the computation of the cavitation free energy.This processor is using the SPT theory approach by Pierotti, Chem. Rev. 76(6):717--726, 1976 with the modification for non-spherical solutes by Huron/Claverie, J. Phys. Chem. 76(15):2123-2133, 1972.
- Energy returned in units of kJ/mol.
