BALL::ReissCavFreeEnergyProcessor Class Reference
[Solvation methods]
#include <BALL/SOLVATION/reissCavFreeEnergyProcessor.h>
Classes | |
| struct | Default |
| struct | Option |
Public Member Functions | |
Constructors and Destructors | |
| ReissCavFreeEnergyProcessor () | |
| ReissCavFreeEnergyProcessor (const ReissCavFreeEnergyProcessor &proc) | |
| virtual | ~ReissCavFreeEnergyProcessor () |
Assignment | |
| const ReissCavFreeEnergyProcessor & | operator= (const ReissCavFreeEnergyProcessor &proc) |
| virtual void | clear () |
Predicates | |
| bool | operator== (const ReissCavFreeEnergyProcessor &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 Reiss et al., J. Chem. Phys. 37(1):119-124, 1960 with the modification for non-spherical solutes by Huron/Claverie, J. Phys. Chem. 76(15):2123-2133, 1972.
Energies are returned in units of kJ/mol.
Definition at line 33 of file reissCavFreeEnergyProcessor.h.
Constructor & Destructor Documentation
| BALL::ReissCavFreeEnergyProcessor::ReissCavFreeEnergyProcessor | ( | ) |
Default constructor
| BALL::ReissCavFreeEnergyProcessor::ReissCavFreeEnergyProcessor | ( | const ReissCavFreeEnergyProcessor & | proc | ) |
Copy constructor
| virtual BALL::ReissCavFreeEnergyProcessor::~ReissCavFreeEnergyProcessor | ( | ) | [virtual] |
Destructor
Member Function Documentation
| virtual void BALL::ReissCavFreeEnergyProcessor::clear | ( | ) | [virtual] |
Clear function
Reimplemented from BALL::EnergyProcessor.
| virtual bool BALL::ReissCavFreeEnergyProcessor::finish | ( | ) | [virtual] |
This is where the actual computation takes place.
Reimplemented from BALL::UnaryProcessor< AtomContainer >.
| const ReissCavFreeEnergyProcessor& BALL::ReissCavFreeEnergyProcessor::operator= | ( | const ReissCavFreeEnergyProcessor & | proc | ) |
Assignment operator
| bool BALL::ReissCavFreeEnergyProcessor::operator== | ( | const ReissCavFreeEnergyProcessor & | proc | ) | const |
Equality operator
| void BALL::ReissCavFreeEnergyProcessor::setDefaultOptions | ( | ) | [private] |
Member Data Documentation
Options for the calculation of the caviation free energy
Definition at line 181 of file reissCavFreeEnergyProcessor.h.
