BALL  1.4.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines
Classes | Private Member Functions
BALL::PierottiCavFreeEnergyProcessor Class Reference

#include <BALL/SOLVATION/pierottiCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::PierottiCavFreeEnergyProcessor:
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
 PierottiCavFreeEnergyProcessor ()
 PierottiCavFreeEnergyProcessor (const PierottiCavFreeEnergyProcessor &proc)
virtual ~PierottiCavFreeEnergyProcessor ()
Assignment
const
PierottiCavFreeEnergyProcessor
operator= (const PierottiCavFreeEnergyProcessor &proc)
virtual void clear ()
Predicates
bool operator== (const PierottiCavFreeEnergyProcessor &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 Pierotti, Chem. Rev. 76(6):717--726, 1976 with the modification for non-spherical solutes by Huron/Claverie, J. Phys. Chem. 76(15):2123-2133, 1972.

Energy returned in units of kJ/mol.

Definition at line 32 of file pierottiCavFreeEnergyProcessor.h.


Constructor & Destructor Documentation

Default constructor

Copy constructor

Destructor


Member Function Documentation

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

Clear function

Reimplemented from BALL::EnergyProcessor.

This is where the actual computation takes place.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

const PierottiCavFreeEnergyProcessor& BALL::PierottiCavFreeEnergyProcessor::operator= ( const PierottiCavFreeEnergyProcessor proc)

Assignment operator

bool BALL::PierottiCavFreeEnergyProcessor::operator== ( const PierottiCavFreeEnergyProcessor proc) const

Equality operator


Member Data Documentation

Options for the calculation of the caviation free energy

Definition at line 178 of file pierottiCavFreeEnergyProcessor.h.

 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines