New CRYSFIRE (by Robin Shirley et al) Powder Diffraction Indexing Suite for DOS/Windows

Lachlan Cranswick l.cranswick at dl.ac.uk
Wed Oct 13 00:41:53 EST 1999


Updates and Information on the new version of CRYSFIRE Powder Diffraction 
Indexing suite by Robin Shirley (r.shirley at surrey.ac.uk) is available at:

   http://www.ccp14.ac.uk/tutorial/crys/

Direct Download at:

   http://www.ccp14.ac.uk/ccp/web-mirrors/crys-r-shirley/

   http://ccp14.sims.nrc.ca/ccp/web-mirrors/crys-r-shirley/


Amongst its functionality, CRYSFIRE interlinks 8 different powder indexing 
programs via a common interface (ito, dicvol, treor, taup, kohl, fjzn, lzon
and losh) and sorts solutions into a common file, one solution per line.  It
has intelligent defaults which can be manually over-ridden and customised
by the user.  It includes utilities for importing XFIT and WINFIT peak profile
files and in Windows, data can be cut and pasted into the CRYSFIRE.


Updates over the previous version of Crysfire: 

   1.LOSH has now moved to v6.1b in which: 
        ->storage allocation for solutions has gone up tenfold
          from 500 to 5000 
        ->two new control-line parameters have been added to
          assist with large pseuosymmetric cells: LRECTAN which
          by default inhibits the setting of near 90-degree angles
          to 90, and FMINEQ which is the actual threshold for
          equating these and other near-equalities. 
        ->A short manual for LOSH is now included. 

   2.CRYS has now advanced to v9.33k, in which the main changes are: 
        ->the storage limits for both observed and calculated lines
          have been increased to 200 and 5000 respectively 
        ->a trap has been added to protect users from
          inadvertenly launching indexing runs when they haven't
          actually saved any observed data (thus confusing and
          sometimes crashing the indexing program in question) 
        ->the new parameters in LOSH v6.1b are supported 
        ->a new ReScale (RS) command has been added, to allow
          the observed d-spacings to be scaled down (or up) to
          bring patterns for large cells into the ranges for which
          indexing programs have been optimised (as used by
          Bob Von Dreele to index high-resolution enzyme
          patterns) 
        ->the default D2Theta range for DICVOL has been
          decreased to 0.03 degrees as requested by Daniel
          Louer 
   3.QDAT has also advanced to v9.28e, which supports all of the
     above. 

------

Old versions of CRYSFIRE are still available from the CCP14 website
and mirrors.

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 at dl.ac.uk  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk





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