Hi John,
good idea in principle, but the amount of incompatible code changes between
versions is surprisingly large.
On top of that, XDS philosophy has always been that there is a single "best"
algorithm (which may be fine-tuned in subsequent releases).
The main arguments for that are:
- it is
Hi Kay, thank you so much for the explanation, this is very helpful. Maybe
it is already possible, but perhaps the user could select whether to do the
background estimation using either the old or new way (with or without
local fitting), via the XDS.INP file?
Thanks again,
John
On Sat, Oct 5, 202
Dear John,
version 202406030 of XDS estimates the background "under" a reflection in a
different way than 20230630 and earlier.
The new way uses a background template based on the background image
constructed in the INIT step of XDS, whereas in the old way that was only used
for calculating a s
Dear Kay, do have any more information or would you mind explaining a bit more
what changes in the XDS code led to these significantly different statistics in
the different XDS versions?
Thanks,John
On Wednesday, October 2, 2024 at 02:35:25 PM CDT, Kay Diederichs
wrote:
Dear Yimin,
Dear Yimin and CCP4BB readers,
The autoPROC Wiki page mentioned in Clemens's message (below) is being
regularly updated with the results emerging from extending that comparison
to the improved BUILT=20241002 of the 20240630 version of XDS announced in
Kay's message.
With best wishes,
Dear Yimin,
similar shortcomings were observed with other datasets with XDS VERSION Jun 30,
2024 that was posted on July 23 at
https://xds.mr.mpg.de/html_doc/downloading.html . I am sorry for that! The
testing of that version had not uncovered this problem.
Corrected binaries were posted today
Dear Yimin,
without wanting to preempt additional feedback that the XDS developers
might be able to provide (concerning the changes within that July 2024
XDS version that seem to trigger the differences you see), may we
suggest that you have a look at
https://www.globalphasing.com/autoproc/wik
Dear colleagues，
I ran into a problem when I reprocessed a dataset after switching to XDS
VERSION Jun 30, 2024.
Processing the dataset with the old XDS I ended up with these statistics:
RESOLUTION NUMBER OF REFLECTIONSCOMPLETENESS R-FACTOR R-FACTOR
COMPARED I/SIGMA R-meas CC(1/2)
