simplifying description for complex structure

[computron]

robocrys mp-744259

Generates what looks like a lot of junk (the text might be correct, but it is difficult to human read). One thing to help with this might be to organize the text by section: local environment, connectivity, tilt angles - rather than by site. Also if the text is long, to give only the basics (e.g. skip all the various bond lengths) and prompt the user if they would like to know more. But just having things in clearer sections, maybe multiple paragraphs would help.

Note that according to MP, this is garnet structured (the tag says it is), but this is not picked up by robocrystallographer.

[utf]

My worry about splitting the description into multiple sections is that it even more confusing. Especially when the description is long, it will be difficult to keep track of which atoms are which. Perhaps the code could produce separate paragraphs for each structure component, however, this wouldn't affect your example.

In your example, the text can be cleaned somewhat by adding the --no-symmetry-labels option. This will all e.g. Sn sites together rather than listing inequivalent sites.

To make this even clearer, I plan to add a -merge-similar-sites option which will combine the descriptions of all sites with the same geometry but different bond lengths/angles. In your example, the text would change from:

There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.56 Å.

to

There are two inequivalent Ca2+ sites. In bot Ca2+ sites, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.59 Å.

Repeat this for all the other atoms and the description will be considerably shorter.

[computron]

yes that looks much cleaner!