BALL::UhligCavFreeEnergyProcessor Class Reference
[Solvation
methods]
Processor for the
computation of the cavitation free energy. More...
#include <uhligCavFreeEnergyProcessor.h>
Inheritance diagram for BALL::UhligCavFreeEnergyProcessor:
[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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| UhligCavFreeEnergyProcessor () | |
| Default
constructor. |
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| UhligCavFreeEnergyProcessor (const UhligCavFreeEnergyProcessor &proc) | |
| Copy constructor. |
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| virtual | ~UhligCavFreeEnergyProcessor () |
| Destructor. |
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Assignment
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| const UhligCavFreeEnergyProcessor & | operator= (const UhligCavFreeEnergyProcessor &proc) |
| Assignment operator. |
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| virtual void | clear () |
| Clear function. |
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Predicates
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| bool | operator== (const UhligCavFreeEnergyProcessor &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 method proposed by Simonson/Bruenger, J. Phys. Chem. 98:4683--4694, 1994 which is based on Uhlig, J. Phys. Chem. 41(9):1215--1225, 1937.
