Substructures

This command is for entering substructures of a given type into the database. The format is:

Substructures Filename Reference Test

The command line is:

• Substructures: The keyword specifying that substructures are to be inputted.
• Filename: The filename relative to the current directory.
• Reference: A keyword specifying the source reference
• Test: if true, then only the file will be read in, if false, the file will be read in and the database modified.

Database Modifications

The input from this command modifies the CMLElement and the StructureType tables.

For example for the line:

c/h                      CH-Bond                              VibrationalStructure

In the CMLElement database, the nancy linear form is interpreted and the structure is saved. Here, the ElementName is set to CH-Bond. The Source in the table is set to the Reference given in the input line. The structure is saved in CML form.

In the StructureType table, the respective ElementName and StructureType fields are modified. In the example, the ElementName to CH-Bond and the SymmetryType to SymmetryElement.