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

#include <BALL/SOLVATION/uhligCavFreeEnergyProcessor.h>

Inheritance diagram for BALL::UhligCavFreeEnergyProcessor:
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
 UhligCavFreeEnergyProcessor ()
 UhligCavFreeEnergyProcessor (const UhligCavFreeEnergyProcessor &proc)
virtual ~UhligCavFreeEnergyProcessor ()
Assignment
const UhligCavFreeEnergyProcessoroperator= (const UhligCavFreeEnergyProcessor &proc)
virtual void clear ()
Predicates
bool operator== (const UhligCavFreeEnergyProcessor &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 method proposed by Simonson/Bruenger, J. Phys. Chem. 98:4683--4694, 1994 which is based on Uhlig, J. Phys. Chem. 41(9):1215--1225, 1937.

Definition at line 30 of file uhligCavFreeEnergyProcessor.h.


Constructor & Destructor Documentation

Default constructor

Copy constructor

Destructor


Member Function Documentation

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

Clear function

Reimplemented from BALL::EnergyProcessor.

This is where the actual computation takes place.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

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

Assignment operator

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

Equality operator


Member Data Documentation

Options for the calculation of the caviation free energy

Definition at line 174 of file uhligCavFreeEnergyProcessor.h.

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