#include <BALL/SOLVATION/PCMCavFreeEnergyProcessor.h>
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 Member Functions inherited from BALL::EnergyProcessor | |
| EnergyProcessor () | |
| EnergyProcessor (const EnergyProcessor &proc) | |
| virtual | ~EnergyProcessor () |
| const EnergyProcessor & | operator= (const EnergyProcessor &proc) |
| virtual bool | start () |
| virtual Processor::Result | operator() (AtomContainer &fragment) |
| double | getEnergy () const |
| bool | isValid () const |
| bool | operator== (const EnergyProcessor &proc) const |
| Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer > | |
| UnaryProcessor () | |
| UnaryProcessor (const UnaryProcessor &) | |
| virtual | ~UnaryProcessor () |
Public Attributes | |
Options | |
| Options | options |
Additional Inherited Members | |
| Public Types inherited from BALL::UnaryFunctor< AtomContainer, Processor::Result > | |
| typedef Processor::Result | result_type |
| typedef AtomContainer | argument_type |
| typedef AtomContainer & | argument_reference |
| typedef const AtomContainer & | const_argument_reference |
| typedef AtomContainer * | argument_pointer |
| typedef const AtomContainer * | const_argument_pointer |
| Protected Attributes inherited from BALL::EnergyProcessor | |
| const AtomContainer * | fragment_ |
| double | energy_ |
| bool | valid_ |
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.
Definition at line 32 of file PCMCavFreeEnergyProcessor.h.
Constructor & Destructor Documentation
◆ PCMCavFreeEnergyProcessor() [1/2]
| BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor | ( | ) |
Default constructor
◆ PCMCavFreeEnergyProcessor() [2/2]
| BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor | ( | const PCMCavFreeEnergyProcessor & | proc | ) |
Copy constructor
◆ ~PCMCavFreeEnergyProcessor()
|
virtual |
Destructor
Member Function Documentation
◆ clear()
|
virtual |
Clear function
Reimplemented from BALL::EnergyProcessor.
◆ finish()
|
virtual |
This is where the actual computation takes place.
Reimplemented from BALL::UnaryProcessor< AtomContainer >.
◆ operator=()
| const PCMCavFreeEnergyProcessor& BALL::PCMCavFreeEnergyProcessor::operator= | ( | const PCMCavFreeEnergyProcessor & | proc | ) |
Assignment operator
◆ operator==()
| bool BALL::PCMCavFreeEnergyProcessor::operator== | ( | const PCMCavFreeEnergyProcessor & | proc | ) | const |
Equality operator
Member Data Documentation
◆ options
| Options BALL::PCMCavFreeEnergyProcessor::options |
Options for the calculation of the caviation free energy
Definition at line 163 of file PCMCavFreeEnergyProcessor.h.
