[cctbxbb] cif parser & ccp4 mon_lib incompatibility

Nathaniel Echols nechols at lbl.gov
Wed Apr 10 16:17:53 PDT 2013

On Wed, Apr 10, 2013 at 4:12 PM, Oleg Dolomanov <oleg at olexsys.org> wrote:

> the CIF parser will report this error if any of the CIF items is outside
> data_ or save_ blocks. So you need to change 'global' to 'data_global' to
> prevent this error.

This would be true when using the CIF reader on its own, but for
macromolecular apps (including the test script that's failing), we disable
this error checking specifically for the CCP4 monomer library.  In fact the
version we distribute with Phenix
($PHENIX/chem_data/mon_lib/list/mon_lib_list.cif) starts like this:

_lib_name         mon_lib
_lib_version      4.11
_lib_update       15/04/05

It is very likely that we may start to distribute the entire chem_data tree
from our web site as an optional add-on, which will greatly ease the use of
CCTBX in other macromolecular applications (e.g. MolProbity).  Of course
the CCP4 version will be more complete and up-to-date, although a) some of
those restraints are not especially well-validated, and b) we incorporate
additional information in the restraints we distribute.

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