Element Testing

This set of line commands allows the examination and testing of elements within the JThermodynamic database. These are especially useful if new elements are added to see whether they have the desired functionality. There are several standard ways to examine the database element data:

• List: List the set of elements of the type available (by name).
• Examine: Examine a particular element
• Single: Apply a single element from the database on a molecule
• Full: Apply, as would a normal calculation, all the available elements on a molecule

The set of element testing available are:

• Optical Symmetry: Examine the structures associated with Optical Symmetry within the symmetry database.
• BensonAtom: Examine the structures associated with BensonAtoms within the MetaAtom database.
• Linear Atoms: Examine the structures associated with Linear atoms within the MetaAtom database.
• Benson Group Additivity Rules: Examine the structures associated with Benson Rules within the Benson rule database.