BALL::PCMCavFreeEnergyProcessor Class Reference
[Solvation methods]

#include <BALL/SOLVATION/PCMCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::PCMCavFreeEnergyProcessor:

[legend]

List of all members.

Classes
struct	Default
struct	Option
Public Member Functions
Constructors and Destructors
	PCMCavFreeEnergyProcessor ()
	PCMCavFreeEnergyProcessor (const PCMCavFreeEnergyProcessor &proc)
virtual	~PCMCavFreeEnergyProcessor ()
Assignment
const PCMCavFreeEnergyProcessor &	operator= (const PCMCavFreeEnergyProcessor &proc)
virtual void	clear ()
Predicates
bool	operator== (const PCMCavFreeEnergyProcessor &proc) const
processor functions
virtual bool	finish ()
Public Attributes
Options
Options	options

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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.

Definition at line 32 of file PCMCavFreeEnergyProcessor.h.

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Constructor & Destructor Documentation

BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor

(

)

Default constructor

BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor

(

const PCMCavFreeEnergyProcessor &

proc

)

Copy constructor

virtual BALL::PCMCavFreeEnergyProcessor::~PCMCavFreeEnergyProcessor

(

)

[virtual]

Destructor

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Member Function Documentation

virtual void BALL::PCMCavFreeEnergyProcessor::clear

(

)

[virtual]

Clear function

Reimplemented from BALL::EnergyProcessor.

virtual bool BALL::PCMCavFreeEnergyProcessor::finish

(

)

[virtual]

This is where the actual computation takes place.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

const PCMCavFreeEnergyProcessor& BALL::PCMCavFreeEnergyProcessor::operator=

(

const PCMCavFreeEnergyProcessor &

proc

)

Assignment operator

bool BALL::PCMCavFreeEnergyProcessor::operator==

(

const PCMCavFreeEnergyProcessor &

proc

)

const

Equality operator

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Member Data Documentation

Options BALL::PCMCavFreeEnergyProcessor::options

Options for the calculation of the caviation free energy

Definition at line 163 of file PCMCavFreeEnergyProcessor.h.