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Re: Getting started

  • To: Multiple recipients of list <pddmg@iucr.org>
  • Subject: Re: Getting started
  • From: L.M.D.Cranswick@dl.ac.uk (L. Cranswick)
  • Date: Tue, 23 Nov 1999 10:08:00 GMT

> Two comments. 
> 
> 1) There does exist a free FORTRAN subroutine library, CIFtbx
> (http://www.iucr.org/iucr-top/cif/software/ciftbx/README.html). I do not
> have much experience with it, but it looks pretty good to me. If CIFtbx
> is flawed or insufficient, this does need to be addressed.
> 
> 2) I agree that a pdCIF file is not always that easy to read, since
> there are many ways to record data and software will need to be
> flexible. In the case of an indexing program, one will need to look for
> peak positions as _pd_peak_2theta_maximum or _pd_peak_2theta_centroid or
> _pd_peak_d_spacing. Of course it is OK to write a program that requires
> that peak positions be specified as d-spaces. Obviously an indexing
> program can't run if there is no peak table present. If one uses CIFtbx,
> I don't think it requires much more than a few dozen lines of code to
> pull in the peak positions and convert them, if needed. (BHT)

One thing done by the  World Wide Web consortium (http://www.w3.org/)
is to have a Web-browser they can hack at to show their latest
suggestions/standards in action in a real software program.

Under the assumption that there is at present not one Rietveld
program that can both read/write good CIF for all occassions(?);
is there any chance that a collaboration could be fixed with a 
Rietveld author who might be interested in this - and thus
find out what problems are encountered on the way to get a 
full implementation?    A rietveld with open source code would
be ideal but this may not be possible(?)

Comments?

Lachlan.

-- 
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: l.cranswick@dl.ac.uk  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk

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