MPQC  3.0.0-alpha
Public Member Functions
sc::MolecularEnergyCCA Class Reference

The MolecularEnergyCCA concrete class inherits from the MolecularEnergy class. More...

#include <chemistry/cca/molecule/energy.h>

Inheritance diagram for sc::MolecularEnergyCCA:
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List of all members.

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.

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:

Generated at Sat Jul 7 2012 11:52:49 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.0.