Need clarification: Order of 'coordination-rdf' data in Coordination Analysis

Hi Ovito Developers and Community!

As you know, it is possible to compute g(r) on OVITO, and one can avail Partial RDFs using the flag partial = True in the CoordinationAnalysisModifier()

For a binary A-B system, I assumed the list to be: A-A, A-B, B-B. And this seems to work well so far, like in this PRDF plot for a binary CuZr Metallic Glass:

How is the coordination-rdf property ordered for a partial = True setting for a ternary system and higher? Apologies if I missed this info in the documentation.

Many thanks for your help!


Hi Praneeth,

you can inspect the ordering of the columns of the output data table as follows:

>>> print(data.tables['coordination-rdf'].y.component_names)
['H-H', 'H-Ga', 'H-As', 'Ga-Ga', 'Ga-As', 'As-As']

The y property of the data points of the generated table is a vectorial property in this case, and this expression yields the labels of the vector components (see Property.component_names).


Just to let you know, a more detailed code example is now available in the manual here.