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stur86 / magresview-2

MagresView 2.0 - NMR crystallography visualisation app
https://stur86.github.io/magresview-2/
MIT License
2 stars 5 forks source link

No atom numbers like Magres 1.6.2 #11

Open jkshenton opened 2 years ago

jkshenton commented 2 years ago

MagresView 1 (generated and?) displayed numbered atom labels even for .magres files that did not contain them.

Best practice seems now include CIF crystallographic labels in the .magres files themselves. But for backwards compatibility, it might be nice to have magresview2 generate crystallographic labels as was done for magresview 1

Expanding on issue raised by @AKM2022

dch0ph commented 2 years ago

I would suggest that if a loaded magres does not contain CIF labels, then you simply generate atom labels that correspond to be "old style labelling", i.e. matching the how CASTEP would identify the sites, C1, C2, C3 etc. But warn the user that you are doing this and that they would be better off starting with a magres file that contained crystallographic labels.