BALL::ReissCavFreeEnergyProcessor Class Reference
[Solvation methods]

#include <BALL/SOLVATION/reissCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::ReissCavFreeEnergyProcessor:

[legend]

List of all members.

Classes
struct	Default
struct	Option
Public Member Functions
Constructors and Destructors
	ReissCavFreeEnergyProcessor ()
	ReissCavFreeEnergyProcessor (const ReissCavFreeEnergyProcessor &proc)
virtual	~ReissCavFreeEnergyProcessor ()
Assignment
const ReissCavFreeEnergyProcessor &	operator= (const ReissCavFreeEnergyProcessor &proc)
virtual void	clear ()
Predicates
bool	operator== (const ReissCavFreeEnergyProcessor &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 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.

Definition at line 33 of file reissCavFreeEnergyProcessor.h.

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Constructor & Destructor Documentation

BALL::ReissCavFreeEnergyProcessor::ReissCavFreeEnergyProcessor

(

)

Default constructor

BALL::ReissCavFreeEnergyProcessor::ReissCavFreeEnergyProcessor

(

const ReissCavFreeEnergyProcessor &

proc

)

Copy constructor

virtual BALL::ReissCavFreeEnergyProcessor::~ReissCavFreeEnergyProcessor

(

)

[virtual]

Destructor

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Member Function Documentation

virtual void BALL::ReissCavFreeEnergyProcessor::clear

(

)

[virtual]

Clear function

Reimplemented from BALL::EnergyProcessor.

virtual bool BALL::ReissCavFreeEnergyProcessor::finish

(

)

[virtual]

This is where the actual computation takes place.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

const ReissCavFreeEnergyProcessor& BALL::ReissCavFreeEnergyProcessor::operator=

(

const ReissCavFreeEnergyProcessor &

proc

)

Assignment operator

bool BALL::ReissCavFreeEnergyProcessor::operator==

(

const ReissCavFreeEnergyProcessor &

proc

)

const

Equality operator

void BALL::ReissCavFreeEnergyProcessor::setDefaultOptions

(

)

[private]

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Member Data Documentation

Options BALL::ReissCavFreeEnergyProcessor::options

Options for the calculation of the caviation free energy

Definition at line 181 of file reissCavFreeEnergyProcessor.h.