I think
http://www.iucr.org/iucr-top/cif/spec/version1.1/cifsyntax.html#syntax
is pretty clear on this (data_ required):
4. A CIF consists of data names (tags) and associated values organized into data blocks. A data block may contain data items (associated data names and data values) and/or it may contain save frames.
5. Save frames may only be used in dictionary files.
6. A data block begins with the reserved case-insensitive string data_ followed immediately by the name of the data block, forming a data block header....
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From what I can see, "_publ_*" is a data name subset of data_, so files beginning with _publ_ before data_ should not be valid either.
Bob Hanson
Miguel wrote:
My question is about the validity of a CIF file ...
I have received a file which claims to be a CIF file. The first few lines look like:
################################################## # mmCIF file created by CS Chem3D ##################################################
################################################## # sequence section #
loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id
[snip]
Note that the first non-comment in this line is loop_
All of the other .CIF files that I have ever seen either start with data_ or _publ_
Q: Can someone who is familiar with CIF tell me whether or not it is valid to have a .CIF file that starts with the header above?
(Jmol does not have a validating .cif parser. I know that iucr is *very* concerned about making sure that programs that claim to generate .cif files are valid.)
Miguel
--
Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107 Professor of Chemistry, St. Olaf College 1520 St. Olaf Ave., Northfield, MN 55057 mailto:[EMAIL PROTECTED] http://www.stolaf.edu/people/hansonr
"Imagination is more important than knowledge." - Albert Einstein
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