The MolecularEnergyCCA concrete class inherits from the MolecularEnergy class. More...
#include <chemistry/cca/molecule/energy.h>
Public Member Functions | |
| MolecularEnergyCCA (const MolecularEnergyCCA &) | |
| MolecularEnergyCCA (const Ref< KeyVal > &) | |
| MolecularEnergyCCA (StateIn &) | |
| void | save_data_state (StateOut &) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
| int | value_implemented () const |
| void | init_model () |
| void | compute () |
| Recompute at least the results that have compute true and are not already computed. | |
| void | set_x (const RefSCVector &v) |
| Set and retrieve the coordinate values. | |
Detailed Description
The MolecularEnergyCCA concrete class inherits from the MolecularEnergy class.
It computes the energy of the molecule as a function of the geometry using CCA components. The coordinate system used (internal or cartesian) is determined by the underlying coordinate model component.
Member Function Documentation
| void sc::MolecularEnergyCCA::compute | ( | ) | [virtual] |
Recompute at least the results that have compute true and are not already computed.
This should only be called by Result's members.
Implements sc::Compute.
| void sc::MolecularEnergyCCA::save_data_state | ( | StateOut & | ) | [virtual] |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::MolecularEnergy.
| int sc::MolecularEnergyCCA::value_implemented | ( | ) | const [inline, virtual] |
- Returns:
- 1 (value implemented) or 0 (value not implemented, default). Must be overridden for the class to be useful.
Reimplemented from sc::Function.
The documentation for this class was generated from the following file:
- src/lib/chemistry/cca/molecule/energy.h