Hi Bob, thanks for the email. I can reproduce this problem. Is anyone aware of any changes that have been made in the space group handling in the last year or two? This is code that doesn’t change much, if at all. Cheers, Paul
On Feb 17, 2016, at 4:24 AM, [email protected] wrote:
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: [email protected] 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
-- Paul Adams Interim Division Director, Molecular Biophysics & Integrated Bioimaging, Lawrence Berkeley Lab Division Deputy for Biosciences, Advanced Light Source, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Laboratory Research Manager, ENIGMA Science Focus Area Building 33, Room 347 Building 80, Room 247 Building 978, Room 4126 Tel: 1-510-486-4225, Fax: 1-510-486-5909 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 33R0345 Berkeley, CA 94720, USA. Executive Assistant: Louise Benvenue [ [email protected] ][ 1-510-495-2506 ] --