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