UhligCavFreeEnergyProcessor Class Reference
[Solvation methods]

Processor for the computation of the cavitation free energy. More...

#include <uhligCavFreeEnergyProcessor.h>

Inheritance diagram for UhligCavFreeEnergyProcessor:

List of all members.

Public Member Functions
Constructors and Destructors
	UhligCavFreeEnergyProcessor () throw ()
	Default constructor.
	UhligCavFreeEnergyProcessor (const UhligCavFreeEnergyProcessor &proc) throw ()
	Copy constructor.
virtual	~UhligCavFreeEnergyProcessor () throw ()
	Destructor.
Assignment
const UhligCavFreeEnergyProcessor &	operator= (const UhligCavFreeEnergyProcessor &proc) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear function.
Predicates
bool	operator== (const UhligCavFreeEnergyProcessor &proc) const throw ()
	Equality operator.
Processor functions
virtual bool	finish () throw ()
	This is where the actual computation takes place.
Public Attributes
Options
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.

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Member Function Documentation

virtual bool UhligCavFreeEnergyProcessor::finish (   )  throw () [virtual]

This is where the actual computation takes place. Reimplemented from UnaryProcessor< AtomContainer >.