BALL::PCMCavFreeEnergyProcessor Class Reference
[Solvation methods]
#include <BALL/SOLVATION/PCMCavFreeEnergyProcessor.h>
Inheritance diagram for BALL::PCMCavFreeEnergyProcessor:
Classes | |
| struct | Default |
| struct | Option |
Public Member Functions | |
Constructors and Destructors | |
| PCMCavFreeEnergyProcessor () | |
| PCMCavFreeEnergyProcessor (const PCMCavFreeEnergyProcessor &proc) | |
| virtual | ~PCMCavFreeEnergyProcessor () |
Assignment | |
| const PCMCavFreeEnergyProcessor & | operator= (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.
Constructor & Destructor Documentation
| BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor | ( | ) |
Default constructor
| BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor | ( | const PCMCavFreeEnergyProcessor & | proc | ) |
Copy constructor
| virtual BALL::PCMCavFreeEnergyProcessor::~PCMCavFreeEnergyProcessor | ( | ) | [virtual] |
Destructor
Member Function Documentation
| virtual void BALL::PCMCavFreeEnergyProcessor::clear | ( | ) | [virtual] |
Clear function
Reimplemented from BALL::EnergyProcessor.
| virtual bool BALL::PCMCavFreeEnergyProcessor::finish | ( | ) | [virtual] |
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