BALL::ReissCavFreeEnergyProcessor Class Reference
[Solvation methods]

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

#include <reissCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::ReissCavFreeEnergyProcessor:

[legend]

List of all members.

Classes
struct	Default
	Default values for cavitation free anergy calculations. More...
struct	Option
	Symbolic names for option keys. More...
Public Member Functions
Constructors and Destructors
	ReissCavFreeEnergyProcessor ()
	Default constructor.
	ReissCavFreeEnergyProcessor (const ReissCavFreeEnergyProcessor &proc)
	Copy constructor.
virtual	~ReissCavFreeEnergyProcessor ()
	Destructor.
Assignment
const ReissCavFreeEnergyProcessor &	operator= (const ReissCavFreeEnergyProcessor &proc)
	Assignment operator.
virtual void	clear ()
	Clear function.
Predicates
bool	operator== (const ReissCavFreeEnergyProcessor &proc) const
	Equality operator.
processor functions
virtual bool	finish ()
	This is where the actual computation takes place.
Public Attributes
Options
Options	options
	Options for the calculation of the caviation free energy.

---

Detailed Description

Processor for the computation of the cavitation free energy.

This processor is using the SPT theory approach by Reiss et al., J. Chem. Phys. 37(1):119-124, 1960 with the modification for non-spherical solutes by Huron/Claverie, J. Phys. Chem. 76(15):2123-2133, 1972.

Energies are returned in units of kJ/mol.