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CIF development strategies

  • Subject: CIF development strategies
  • From: "Bollinger, John Clayton" <jobollin@xxxxxxxxxxx>
  • Date: Fri, 5 May 2000 15:40:54 +0100 (BST)

Dear All,

I have developed two CIF-based solutions for use with local software
packages.  The first program harvests crystallographic information
from a variety of output files and creates a CIF containing the data;
this uses the output facilities provided by CIFtbx 2.5.4.

The second package is a CIF-reading interface for our structure
analysis and manipulation tool, SHORTEP (a venerable but highly
useful tool based on ORTEP II as the back-end engine; its main
shortcoming is no integrated graphics).  This is, to me, the more
interesting case because for SHORTEP I wrote custom routines for
reading CIFs and collecting the data from relevant data items.
Like PLATON, SHORTEP places a few restrictions on the order of items
in the CIF -- specifically that the atom type symbols come before
the atoms and that the atoms come before the thermal parameters or in
the same loop with them.  These restrictions permit SHORTEP to read
and process a CIF in one pass, without storing any unnecessary data
in memory or scratch space.  The approach does not require the overhead
of a large (albeit rigorous) API like CIFtbx, yet is still flexible and
extensible.  Of course, because it is based on ORTREP, SHORTEP is
written in Fortran.


John Bollinger
Indiana University
Molecular Structure Center

jobollin@indiana.edu

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