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No atom numbers like Magres 1.6.2 #11

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jkshenton opened this issue Mar 15, 2022 · 1 comment
Open

No atom numbers like Magres 1.6.2 #11

jkshenton opened this issue Mar 15, 2022 · 1 comment

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@jkshenton
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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
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dch0ph commented Mar 18, 2022

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.

jkshenton referenced this issue in CCP-NC/magresview-2 Sep 12, 2022
Changed atom labelling to a dropdown with different options
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