PCMCavFreeEnergyProcessor Class Reference
[Solvation methods]

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

#include <PCMCavFreeEnergyProcessor.h>

Inheritance diagram for PCMCavFreeEnergyProcessor:

List of all members.

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

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Member Function Documentation

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

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