Optical Symmetry Test

This set of tests examines the Optical Symmetry Elements. There are several ways to examine the Optical Symmetry data:

• List: List the set of optical symmetry elements available (by name).
• Examine: Examine a particular optical symmetry element
• Single: Test a single optical symmetry element from the database on a molecule
• Full: Test all the available optical symmetry elements on a molecule

List

The following command lists all the optical symmetry elements in the system:

OpticalSymmetry List

where:

• OpticalSymmetry: The keyword for examining the optical symmetry database
• List: The keyword to list all the names of the optical symmetry elements

For example, the following command:

OpticalSymmetry List

gives the output:

Element

The following command lists all the optical symmetry elements in the system:

OpticalSymmetry Element name

where:

• OpticalSymmetry: The keyword for examining the optical symmetry database
• List: The keyword to retrieve the optical symmetry element
• name: the name of the symmetry element to retrieve

For example, the following command:

OpticalSymmetry Element CarbonAsymetry

gives the output:

Single

The command:

OpticalSymmetryTest Single molecule element

where:

• OpticalSymmetryTest: the keyword for optical symmetry tests
• Single: The keyword signalling the testing of a single optical symmetry element
• molecule: The molecule in Nancy linear form
• element: The database name of the optical symmetry

The output is in three parts:

• The structure of the molecule
• The structure of the symmetry element, i.e. what structure is used to recognize the symmetry element
• The resulting symmetry recognition

For example, to test one of the peroxyl group optical symmetry on dimethy peroxide (quotes are used around the molecule and element because of the special characters:

OpticalSymmetryTest Single "ch3/o/o/ch3" "OpticalSymmetry-Peroxy(Z1)2"

The output is:

Full

The command:

OpticalSymmetryTest Full molecule

where:

• OpticalSymmetryTest: the keyword for optical symmetry tests
• Full: The keyword signalling the testing of optical symmetry on the molecule
• molecule: The molecule in Nancy linear form

The output is in two parts:

• The structure of the molecule
• The resulting symmetry recognition

For example, to test optical symmetry recognition of JThermodynamics on dimethy peroxide (quotes are used around the molecule and element because of the special characters):

OpticalSymmetryTest Full "ch3/o/o/ch3"

The output is: