BALL::ReissCavFreeEnergyProcessor Class Reference

#include <BALL/SOLVATION/reissCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::ReissCavFreeEnergyProcessor:

Classes
struct	Option
struct	Default

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 Member Functions inherited from BALL::EnergyProcessor
	EnergyProcessor ()
	EnergyProcessor (const EnergyProcessor &proc)
virtual	~EnergyProcessor ()
const EnergyProcessor &	operator= (const EnergyProcessor &proc)
virtual bool	start ()
virtual Processor::Result	operator() (AtomContainer &fragment)
double	getEnergy () const
bool	isValid () const
bool	operator== (const EnergyProcessor &proc) const
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()

Options
Options	options

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType	result_type
typedef ArgumentType	argument_type
typedef ArgumentType &	argument_reference
typedef const ArgumentType &	const_argument_reference
typedef ArgumentType *	argument_pointer
typedef const ArgumentType *	const_argument_pointer
const AtomContainer *	fragment_
double	energy_
bool	valid_

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.

Constructor & Destructor Documentation

ReissCavFreeEnergyProcessor() [1/2]

BALL::ReissCavFreeEnergyProcessor::ReissCavFreeEnergyProcessor

(

)

Default constructor

ReissCavFreeEnergyProcessor() [2/2]

BALL::ReissCavFreeEnergyProcessor::ReissCavFreeEnergyProcessor

(

const ReissCavFreeEnergyProcessor &

proc

)

Copy constructor

~ReissCavFreeEnergyProcessor()

virtual BALL::ReissCavFreeEnergyProcessor::~ReissCavFreeEnergyProcessor ( )

virtual

Destructor

Member Function Documentation

clear()

virtual void BALL::ReissCavFreeEnergyProcessor::clear ( )

virtual

Clear function

Reimplemented from BALL::EnergyProcessor.

finish()

virtual bool BALL::ReissCavFreeEnergyProcessor::finish ( )

virtual

This is where the actual computation takes place.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

operator=()

const ReissCavFreeEnergyProcessor & BALL::ReissCavFreeEnergyProcessor::operator=

(

const ReissCavFreeEnergyProcessor &

proc

)

Assignment operator

operator==()

bool BALL::ReissCavFreeEnergyProcessor::operator==

(

const ReissCavFreeEnergyProcessor &

proc

)

const

Equality operator

Member Data Documentation

options

Options BALL::ReissCavFreeEnergyProcessor::options

Options for the calculation of the caviation free energy

Definition at line 181 of file reissCavFreeEnergyProcessor.h.