PierottiCavFreeEnergyProcessor Class Reference
[Solvation methods]

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

#include <pierottiCavFreeEnergyProcessor.h>

Inheritance diagram for PierottiCavFreeEnergyProcessor:

List of all members.

Public Member Functions
Constructors and Destructors
	PierottiCavFreeEnergyProcessor () throw ()
	Default constructor.
	PierottiCavFreeEnergyProcessor (const PierottiCavFreeEnergyProcessor &proc) throw ()
	Copy constructor.
virtual	~PierottiCavFreeEnergyProcessor () throw ()
	Destructor.
Assignment
const PierottiCavFreeEnergyProcessor &	operator= (const PierottiCavFreeEnergyProcessor &proc) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear function.
Predicates
bool	operator== (const PierottiCavFreeEnergyProcessor &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 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.

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Member Function Documentation

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

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