Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Any redefined data names should be explicitly included #27

Open
jamesrhester opened this issue Aug 19, 2022 · 2 comments
Open

Any redefined data names should be explicitly included #27

jamesrhester opened this issue Aug 19, 2022 · 2 comments
Labels

Comments

@jamesrhester
Copy link
Contributor

The method of calculation of F_complex is different for a magnetic structure, therefore an updated definition of _refln.F_complex should be provided in the magnetic CIF dictionary. There may be other data names like this.

@jamesrhester
Copy link
Contributor Author

This may be solved splitting the structure factor contributions into magnetic/non-magnetic, but in that case the way in which the agreement factor (R factor) is calculated should be changed as the comparison is now between the sum of the two contributions.

@brantonc
Copy link
Collaborator

I recall extensive correspondence on this issue within the magCIF working group between 17 Jul 2017 and 02 Aug 2017. The decision at the time was to postpone discussion.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

2 participants