BALL  1.4.1
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Classes | Private Member Functions
BALL::ReissCavFreeEnergyProcessor Class Reference

#include <BALL/SOLVATION/reissCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::ReissCavFreeEnergyProcessor:
BALL::EnergyProcessor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result >

List of all members.

Classes

struct  Default
struct  Option

Public Member Functions

Constructors and Destructors
 ReissCavFreeEnergyProcessor ()
 ReissCavFreeEnergyProcessor (const ReissCavFreeEnergyProcessor &proc)
virtual ~ReissCavFreeEnergyProcessor ()
Assignment
const ReissCavFreeEnergyProcessoroperator= (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 ()

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

Default constructor

Copy constructor

Destructor


Member Function Documentation

virtual void BALL::ReissCavFreeEnergyProcessor::clear ( ) [virtual]

Clear function

Reimplemented from BALL::EnergyProcessor.

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


Member Data Documentation

Options for the calculation of the caviation free energy

Definition at line 181 of file reissCavFreeEnergyProcessor.h.

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