BALL::PierottiCavFreeEnergyProcessor Class Reference
[Solvation methods]

#include <BALL/SOLVATION/pierottiCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::PierottiCavFreeEnergyProcessor:

List of all members.

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

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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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Constructor & Destructor Documentation

BALL::PierottiCavFreeEnergyProcessor::PierottiCavFreeEnergyProcessor

(

)

Default constructor

BALL::PierottiCavFreeEnergyProcessor::PierottiCavFreeEnergyProcessor

(

const PierottiCavFreeEnergyProcessor &

proc

)

Copy constructor

virtual BALL::PierottiCavFreeEnergyProcessor::~PierottiCavFreeEnergyProcessor

(

)

[virtual]

Destructor

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Member Function Documentation

virtual void BALL::PierottiCavFreeEnergyProcessor::clear

(

)

[virtual]

Clear function

Reimplemented from BALL::EnergyProcessor.

virtual bool BALL::PierottiCavFreeEnergyProcessor::finish

(

)

[virtual]

This is where the actual computation takes place.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

const PierottiCavFreeEnergyProcessor& BALL::PierottiCavFreeEnergyProcessor::operator=

(

const PierottiCavFreeEnergyProcessor &

proc

)

Assignment operator

bool BALL::PierottiCavFreeEnergyProcessor::operator==

(

const PierottiCavFreeEnergyProcessor &

proc

)

const

Equality operator

void BALL::PierottiCavFreeEnergyProcessor::setDefaultOptions

(

)

[private]

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Member Data Documentation

Options BALL::PierottiCavFreeEnergyProcessor::options

Options for the calculation of the caviation free energy