[cctbxbb] cif parser & ccp4 mon_lib incompatibility

Oleg Dolomanov oleg at olexsys.org
Wed Apr 10 16:24:17 PDT 2013

Sorry, yes,'global_' is also a special global data block and should work...

From: nechols at lbl.gov
Date: Wed, 10 Apr 2013 16:17:53 -0700
To: cctbxbb at phenix-online.org
Subject: Re: [cctbxbb] cif parser & ccp4 mon_lib incompatibility

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:

global__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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