BALL::UhligCavFreeEnergyProcessor Class Reference
[Solvation methods]

#include <BALL/SOLVATION/uhligCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::UhligCavFreeEnergyProcessor:

[legend]

List of all members.

Classes
struct	Default
struct	Option
Public Member Functions
Constructors and Destructors
	UhligCavFreeEnergyProcessor ()
	UhligCavFreeEnergyProcessor (const UhligCavFreeEnergyProcessor &proc)
virtual	~UhligCavFreeEnergyProcessor ()
Assignment
const UhligCavFreeEnergyProcessor &	operator= (const UhligCavFreeEnergyProcessor &proc)
virtual void	clear ()
Predicates
bool	operator== (const UhligCavFreeEnergyProcessor &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 method proposed by Simonson/Bruenger, J. Phys. Chem. 98:4683--4694, 1994 which is based on Uhlig, J. Phys. Chem. 41(9):1215--1225, 1937.

Definition at line 30 of file uhligCavFreeEnergyProcessor.h.

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Constructor & Destructor Documentation

BALL::UhligCavFreeEnergyProcessor::UhligCavFreeEnergyProcessor

(

)

Default constructor

BALL::UhligCavFreeEnergyProcessor::UhligCavFreeEnergyProcessor

(

const UhligCavFreeEnergyProcessor &

proc

)

Copy constructor

virtual BALL::UhligCavFreeEnergyProcessor::~UhligCavFreeEnergyProcessor

(

)

[virtual]

Destructor

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Member Function Documentation

virtual void BALL::UhligCavFreeEnergyProcessor::clear

(

)

[virtual]

Clear function

Reimplemented from BALL::EnergyProcessor.

virtual bool BALL::UhligCavFreeEnergyProcessor::finish

(

)

[virtual]

This is where the actual computation takes place.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

const UhligCavFreeEnergyProcessor& BALL::UhligCavFreeEnergyProcessor::operator=

(

const UhligCavFreeEnergyProcessor &

proc

)

Assignment operator

bool BALL::UhligCavFreeEnergyProcessor::operator==

(

const UhligCavFreeEnergyProcessor &

proc

)

const

Equality operator

void BALL::UhligCavFreeEnergyProcessor::setDefaultOptions

(

)

[private]

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Member Data Documentation

Options BALL::UhligCavFreeEnergyProcessor::options

Options for the calculation of the caviation free energy

Definition at line 174 of file uhligCavFreeEnergyProcessor.h.