-
Notifications
You must be signed in to change notification settings - Fork 46
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
dials.index: support arbitrary P1 unit cells #1880
Conversation
This supports passing in arbitrary P1 cells, and getting back the cell in the requested setting. Fixes #1878
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Looks great, thank you @rjgildea. I'm surprised by the (non-)behavior of change_of_basis_op_to_reference_setting
for triclinic, but this solves my problem.
|
Makes sense. Thanks for fixing this so quickly! |
E.g. first application of minimum_cell() gives: 18.05165506, 18.05165506, 19.95912326, 116.8859257, 116.8859257, 90 and second gives: 18.05165506, 18.05165506, 19.95912326, 63.11407432, 63.11407432, 90
Codecov Report
@@ Coverage Diff @@
## main #1880 +/- ##
=======================================
Coverage 67.12% 67.13%
=======================================
Files 619 619
Lines 70029 70041 +12
Branches 9734 9735 +1
=======================================
+ Hits 47010 47022 +12
Misses 21052 21052
Partials 1967 1967 |
Since the minimum cell reduction may not always be numerically stable, we can sometimes have multiple equivalent minimum cells.
Map input unit cell to minimum cell for aP settings, to support passing in arbitrary P1 cells. The final unit cell will be reported in the requested setting. Fixes dials#1878 Co-authored-by: Daniel Paley <dwpaley@gmail.com>
Map input unit cell to minimum cell for aP settings, to support passing in arbitrary P1 cells. The final unit cell will be reported in the requested setting.
Fixes #1878