|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|
|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. |
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.
|int sc::MolecularEnergyCCA::value_implemented||(||)|| const
Reimplemented from sc::Function.