BALL::PCMCavFreeEnergyProcessor Class Reference

#include <BALL/SOLVATION/PCMCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::PCMCavFreeEnergyProcessor:

Classes
struct	Option
struct	Default

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 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 ()

Public Attributes
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 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.

Constructor & Destructor Documentation

PCMCavFreeEnergyProcessor() [1/2]

BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor

(

)

Default constructor

PCMCavFreeEnergyProcessor() [2/2]

BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor

(

const PCMCavFreeEnergyProcessor &

proc

)

Copy constructor

~PCMCavFreeEnergyProcessor()

virtual BALL::PCMCavFreeEnergyProcessor::~PCMCavFreeEnergyProcessor ( )

virtual

Destructor

Member Function Documentation

clear()

virtual void BALL::PCMCavFreeEnergyProcessor::clear ( )

virtual

Clear function

Reimplemented from BALL::EnergyProcessor.

finish()

virtual bool BALL::PCMCavFreeEnergyProcessor::finish ( )

virtual

This is where the actual computation takes place.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

operator=()

const PCMCavFreeEnergyProcessor & BALL::PCMCavFreeEnergyProcessor::operator=

(

const PCMCavFreeEnergyProcessor &

proc

)

Assignment operator

operator==()

bool BALL::PCMCavFreeEnergyProcessor::operator==

(

const PCMCavFreeEnergyProcessor &

proc

)

const

Equality operator

Member Data Documentation

options

Options BALL::PCMCavFreeEnergyProcessor::options

Options for the calculation of the caviation free energy

Definition at line 163 of file PCMCavFreeEnergyProcessor.h.