Tuesday, 7 January 2014

New year plans

One of the things I plan to start doing is "xia2 howtos" here on the blog - interesting test cases and how to resolve them. On my hit list are:

  • working with weak data
  • handling multi-crystal data sets
Any other suggestions? Please post in the comments section.

Cryptic error message from xia2 which means "you need new cctbx"

Happy new year!

Had this error reported a couple of times, which results in xia2 needing new features in cctbx - particularly a problem if you use e.g. Phenix 1.8.2.

Error ends:

  File "/Applications/PHENIX-1.8.2-1309/Contents/phenix-1.8.2-1309/cctbx_project/libtbx/phil/__init__.py", line 1906, in process_includes
  File "/Applications/PHENIX-1.8.2-1309/Contents/phenix-1.8.2-1309/cctbx_project/libtbx/phil/__init__.py", line 1946, in process_include_scope
  File "/Applications/PHENIX-1.8.2-1309/Contents/phenix-1.8.2-1309/cctbx_project/libtbx/utils.py", line 873, in __init__
    error_prefix, module_path, where_str))
ImportError: include scope: no module Wrappers.XDS.XDSIntegrate (input line 4)

(not very helpful!) Best way to resolve this: install Phenix 1.8.4 or new cctbx nightly build. (I need to improve xia2 error reporting)

Sorry for any annoyance, Graeme