Symmetry Definitions

This command creates the symmetry tables for substructures. The table divides the *unspecified* atoms (those with R in the substructure) into groups where within each group the representative matches have to be the same. In addition, extra symmetry conditions within the group can be specified, such as linearity (L) or with a specific symmetry (a number), or it doesn't matter (X).

The command line looks like this:

SymmetryDefinition Filename Reference Test

• SymmetryDefinition: The keyword specifying that a symmetry definition is to be specified.
• Filename: The name of the file relative to the current directory
• Test: If true, this just reads in the file and tests for errors. If false, then the database is modified.

For example, the following command:

     SymmetryDefinition symmetrytable.txt true

The format of the file to be read in is given here. The SymmetryDefinition command modifies the SymmetryDefinition and SymmetryPairAssignments tables.

Giving the SymmetryDefinition command with no arguments outlines the arguments needed:

java -jar JThermodynamicData-1.0-jar-with-dependencies.jar SymmetryDefinition

SymmetryDefinition Filename ReferenceName

Filename: The file with the benson thermodynamics

Test: if true, will not enter data in database 

Example File

Example Test Run just read in file

Running the SymmetryDefinition file with Test=true:

Reads in the file and prints out the information that was interpreted from the input. Note that

Just read in file, no upload to database

is printed. Essentually, if no errors occurred, then the test was successful. Each symmetry definition is printed out. Below, the first symmetry block is in bold face. For the input file above the output is:

Write to Database

Executing the command with Test=false:

The file will be read in and the information written to the database. Successful completion ends with: