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