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Hi Alex,
First off, thank you so much for supporting this code base! I'm a computer scientist attempting to learn about x-ray diffraction and being able to step through this code has been a godsend…
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For the scattering factor calculations, the dREL says:
```
With r as refln
table = Table ()
s = r.sin_theta_over_lambda
Loop t as atom_type {
If (_diffr…
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Is there a unit code to be used for dataitems that have mixtures of units? or should it just not be included?
cf `_atom_type_scat.cromer_mann_coeffs`, where the units are a mixture of `none` and `a…
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貼吧活動:(請查閱 [SARS-CoV-2 Timeline by 2020.02.21](https://github.com/agorahub/_meta/blob/agoran/theagora/sari/Memorandum_2020-02-21_SARS-CoV-2-Timeline_Nathan.pdf?raw=true), by Nathan :cloud: )
- Colla…
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## Background
I've obtained from the Drug OT parquet files the structures/targets in interaction with each drug and their associated target gene ID. Now I need to filter the ions, small molecules etc.…
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In the 267887 revision of the COD there are over 1000 files that contain the `_exptl_absorpt_special_details` data item, although, no such item is defined in the `CIF_CORE` dictionary.
My initial a…
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Hi, I am trying to calculating CF eigenvalues of NdAlO3 system for Nd+3 ions. However, I am getting the error as following. Tried changing names of Nd+3, Nd etc for the central ion but couldn't succee…
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# Describe the bug
An XRD expert, as pointed out on Twitter (https://bit.ly/3X4RFfa),
the hkl index is obviously incorrect as shown in the attached image.
We hope for improvement.
# Screenshot…
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The small molecule tutorial should end with a viewer showing the structure...
I have never used shelx (or any of the related programs...) so I do not know how to "view" the result...
Not an issue …
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Hi,
On line 1641 there is the Gaussian distribution function w for the crystallite normals in mosaic crystals.
For mosaic graphite crystals (HOPG,HAPG) we know that the rocking curve is better fitte…