It should be slightly different
(https://doi.org/10.1107/S0021889887012755), see slide 9 here:
https://brockhouse.lightsource.ca/media/uploads/xrd-school-2024/introduction_to_gsas-ii.pdf
The calculation appears to be here:
https://github.com/AdvancedPhotonSource/GSAS-II/blob/0b735da79488087ee5bc7b3159c82f90a5697dc2/GSASII/GSASIImath.py#L3720
Best,
Jon
On 2024-08-19 09:16, Többens wrote:
This seems to be another name for a difference Fourier map, calculated
from F_obs - F_calc; the term omit map being used in the macromolecular
community. It shows scattering density missing in the model, i.e. from
omitted atoms.
*Von:* davide.lev...@gmail.com
*Gesendet:* Sonntag, 18. August 2024 um 8:01 AM MESZ
*An:* rietveld_l@ill.fr
*Betreff:* OMIT-map
Dear All,
I received the answer from a referee for an article about an organic
structure I determined. The referee asks for An omit map (including
contour level) for all ligand-bound crystal structures. I searched
about omit-map, but I did not find a clear how to calculate this map.
Can anyone send me something about the omit-map or explain me how to
obtain these maps with GSAG or TOPAS?
Thanks
Davide Levy
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