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COMCIFS / cif_core

The IUCr CIF core dictionary
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Fix scattering factor units #410

Closed rowlesmr closed 1 year ago

rowlesmr commented 1 year ago

Discussion started in #409

I noticed that that the _atom_type_scat.hi_ang_fox_c? and _atom_type_scat.cromer_mann_b? dataitems had units which didn't match what they should be. So I changed them.

I also updated the descriptions to give equations so there is more clarity behind the use of the values.

rowlesmr commented 1 year ago

I did use some UTF-8-specific characters in these latest two commits; it seemed to pass.

Does it look OK for you?

vaitkus commented 1 year ago

These Unicode characters are indeed permitted in CIF2 files and we do not currently have any dictionary style rules that encourage or detract from using them. However, for consistency I suggest that we use the CIF1.1 escape sequences [1] in this PR and then create a separate PR that addresses the use of Unicode characters in this (and potentially other) definitions.

[1] https://journals.iucr.org/e/services/editguide.html

rowlesmr commented 1 year ago

Wilco.