BALL::PCMCavFreeEnergyProcessor Class Reference
[Solvation
methods]
Processor for the
computation of the cavitation free energy. More...
#include <PCMCavFreeEnergyProcessor.h>
Inheritance diagram for BALL::PCMCavFreeEnergyProcessor:
[legend]
Classes |
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| struct | Default |
| Default
values for cavitation free energy 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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| PCMCavFreeEnergyProcessor () | |
| Default
constructor. |
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| PCMCavFreeEnergyProcessor (const PCMCavFreeEnergyProcessor &proc) | |
| Copy constructor. |
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| virtual | ~PCMCavFreeEnergyProcessor () |
| Destructor. |
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Assignment
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| const PCMCavFreeEnergyProcessor & | operator= (const PCMCavFreeEnergyProcessor &proc) |
| Assignment operator. |
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| virtual void | clear () |
| Clear function. |
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Predicates
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| bool | operator== (const PCMCavFreeEnergyProcessor &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 implemented in the PCM model. It is based on Pierotti, Chem. Rev. 76(6):717--726, 1976 and the modification for non-spherical solutes by Huron/Claverie, J. Phys. Chem. 76(15):2123-2133, 1972.
- The energy value is returned in units of kJ/mol.
