How to get cif2mtz to handle new fields

From: Thomas Womack
Date: 23 September 2011 14:09


The current version of the mmcif_pdbx dictionary at

http://mmcif.pdb.org/dictionaries/mmcif_pdbx.dic/Index/index.html

defines

 _refln.pdbx_DELFWT
 _refln.pdbx_DELPHWT
 _refln.pdbx_FWT
 _refln.pdbx_PHWT

as fields in which you can deposit coefficients from the computation of weighted Fo-Fc and 2Fo-Fc maps; this is marvellous, since previously it's been very unclear how you deposit maps.

However, when I make an mmcif file with entries for these fields and pass it through the version of cif2mtz in ccp4-6.2.0, I get

Line 77:        data name "_refln.pdbx_DELFWT" not present in dictionary
Line 78:        data name "_refln.pdbx_FWT" not present in dictionary
Line 79:        data name "_refln.pdbx_DELPHWT" not present in dictionary
Line 80:        data name "_refln.pdbx_PHWT" not present in dictionary

Is it possible to edit the dictionary?  It appears to be supplied as lib/cif_mmdic.lib which is a binary file; presumably that's produced with some kind of compiler from some kind of source file, but I'm not sure how to start looking for the compiler and the source.

Yours sincerely,

Thomas Womack (Global Phasing)