[cctbxbb] FW: Problems with cctbx - Explore symmetry
robert.mcmeeking at stfc.ac.uk
robert.mcmeeking at stfc.ac.uk
Wed Feb 17 04:24:53 PST 2016
Dear Colleagues
I may not have sent my previous message to the most appropriate email address. I now forward including the "phenix-online.org" one. Is there anyone out there who can point me in the right direction?
Best Regards
Bob
From: McMeeking, Robert (STFC,DL,SC)
Sent: 13 February 2016 12:18
To: cctbx at cci.lbl.gov
Cc: McMeeking, Robert (STFC,DL,SC)
Subject: Problems with cctbx - Explore symmetry
Hello from the UK
I am currently experiencing problems with the Explore symmetry web service - http://cci.lbl.gov/cctbx/explore_symmetry.html. When dealing with a particular Hall Symbol there is a cctbx runtime error (Malformed matrix symbol).
The symbol in question is: -R 3 2"c
It represents a setting for Space Group R -3 c :H (167)
I am practically certain this worked fine in the past. I suspect the problem may be related to parsing the double quote symbol. If I replace with a single quote it manages to run OK, but the output information is a non-standard setting for Space Group 165.
By way of background:
I call the web service from my own CGI script and extract the symmetry operators that I need to display the crystal structure in question. The Hall symbol used is from the Crystallographic Open Database CIF (COD 2100992). I noticed the problem very recently, but because I cache information it is not clear when the problem first appeared. I only need to go through this process when explicit symmetry operators are not present in the CIF in question. I have not, as yet, installed the cctbx system on our server.
Inoticed the problem when using our CrystalWorks system to attempt to display entries from the Crystallography365 Project
http://cds.dl.ac.uk/cgi-bin/rfm/crystalworks_365?Feb17
Best Regards
Bob
Dr R.F. McMeeking
Honorary Scientist
STFC Chemical Database Service at Daresbury
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