BALL  1.4.1
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Classes
BALL::PCMCavFreeEnergyProcessor Class Reference

#include <BALL/SOLVATION/PCMCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::PCMCavFreeEnergyProcessor:
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
 PCMCavFreeEnergyProcessor ()
 PCMCavFreeEnergyProcessor (const PCMCavFreeEnergyProcessor &proc)
virtual ~PCMCavFreeEnergyProcessor ()
Assignment
const PCMCavFreeEnergyProcessoroperator= (const PCMCavFreeEnergyProcessor &proc)
virtual void clear ()
Predicates
bool operator== (const PCMCavFreeEnergyProcessor &proc) const
processor functions
virtual bool finish ()

Public Attributes

Options
Options options

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

Default constructor

Copy constructor

Destructor


Member Function Documentation

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

Clear function

Reimplemented from BALL::EnergyProcessor.

This is where the actual computation takes place.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

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

Assignment operator

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

Equality operator


Member Data Documentation

Options for the calculation of the caviation free energy

Definition at line 163 of file PCMCavFreeEnergyProcessor.h.

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