BALL::PierottiCavFreeEnergyProcessor Class Reference
[Solvation methods]
#include <BALL/SOLVATION/pierottiCavFreeEnergyProcessor.h>
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
| BALL::PierottiCavFreeEnergyProcessor::PierottiCavFreeEnergyProcessor | ( | ) |
Default constructor
| BALL::PierottiCavFreeEnergyProcessor::PierottiCavFreeEnergyProcessor | ( | const PierottiCavFreeEnergyProcessor & | proc | ) |
Copy constructor
| virtual BALL::PierottiCavFreeEnergyProcessor::~PierottiCavFreeEnergyProcessor | ( | ) | [virtual] |
Destructor
Member Function Documentation
| virtual void BALL::PierottiCavFreeEnergyProcessor::clear | ( | ) | [virtual] |
Clear function
Reimplemented from BALL::EnergyProcessor.
| virtual bool BALL::PierottiCavFreeEnergyProcessor::finish | ( | ) | [virtual] |
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
| void BALL::PierottiCavFreeEnergyProcessor::setDefaultOptions | ( | ) | [private] |
Member Data Documentation
Options for the calculation of the caviation free energy
Definition at line 178 of file pierottiCavFreeEnergyProcessor.h.
