Hello. I want to get a partial radial distribution function only for the Ni-Al type, how can this be done using a modified expression selection?
Hi,
This isn’t possible using a combination of coordination analysis and expression selection modifiers. However, if you want to post-process only that specific dataset, you can extract it using the following Python code:
component_names = data.tables["coordination-rdf"]["g(r)"].component_names
Ni_Al_rdf = data.tables["coordination-rdf"]["g(r)"][:, component_names.index("Ni-Al")]
If you want to extract just this one RDF in the GUI, you can use the Create Bonds modifier in combination with the Bond Analysis modifier:
- First, create only the pair you’re interested in (e.g., Si–O), setting their cutoff to the value previously selected in the Coordination modifier. Set all other cutoffs to 0 to avoid creating additional bonds.
- Next, add the Bond Analysis modifier to obtain the desired RDF as bond length distribution.
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Hello! Thank you very much for your help.