BALL::UhligCavFreeEnergyProcessor Class Reference
[Solvation methods]
#include <BALL/SOLVATION/uhligCavFreeEnergyProcessor.h>
Inheritance diagram for BALL::UhligCavFreeEnergyProcessor:
Classes | |
| struct | Default |
| struct | Option |
Public Member Functions | |
Constructors and Destructors | |
| UhligCavFreeEnergyProcessor () | |
| UhligCavFreeEnergyProcessor (const UhligCavFreeEnergyProcessor &proc) | |
| virtual | ~UhligCavFreeEnergyProcessor () |
Assignment | |
| const UhligCavFreeEnergyProcessor & | operator= (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
| BALL::UhligCavFreeEnergyProcessor::UhligCavFreeEnergyProcessor | ( | ) |
Default constructor
| BALL::UhligCavFreeEnergyProcessor::UhligCavFreeEnergyProcessor | ( | const UhligCavFreeEnergyProcessor & | proc | ) |
Copy constructor
| virtual BALL::UhligCavFreeEnergyProcessor::~UhligCavFreeEnergyProcessor | ( | ) | [virtual] |
Destructor
Member Function Documentation
| virtual void BALL::UhligCavFreeEnergyProcessor::clear | ( | ) | [virtual] |
Clear function
Reimplemented from BALL::EnergyProcessor.
| virtual bool BALL::UhligCavFreeEnergyProcessor::finish | ( | ) | [virtual] |
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
| void BALL::UhligCavFreeEnergyProcessor::setDefaultOptions | ( | ) | [private] |
Member Data Documentation
Options for the calculation of the caviation free energy
Definition at line 174 of file uhligCavFreeEnergyProcessor.h.
