For those dealing with indexing of powder data, you may like
to have a look at the latest CRYSFIRE Powder Indexing Suite
for DOS/Windows by Robin Shirley. (sequel to Crys2run)
Main CRYSFIRE webpage is at:
http://www.ccp14.ac.uk/tutorial/crys/index.html
Tutorials/run-throughs:
http://www.ccp14.ac.uk/tutorial/crys/index.html#basic
(including trying to index on less than 20 peaks - 15 and 7)
Obtaining and installing CRYSFIRE (downloads via UK, Australia
and Canada):
http://www.ccp14.ac.uk/tutorial/crys/obtain.htm
CRYSFIRE now links to 8 different indexing programs via a common
interface:
- Treor90 (Per-Eric Werner)
- Ito12 (Jan Visser)
- Dicvol91 (D. Lou�r)
- Taup (Daniel Taupin)
- Kohl (Franz Kohlbeck)
- FJZN (Jan Visser & R. Shirley)
- Lzon612 (Robin Shirley, Daniel Louer & Jan Visser)
- LOSH/LOSHFZRF (Daniel Louer & Robin Shirley)
As well as the typical result files, CRYSFIRE collates and
orders the solutions (with a date and time stamp)
from all the above indexing programs into a general
og/summary file (one line per solution) to enable
visual inspections for correlations between programs and
possible automated Le Bail whole profile fitting/optimisation.
Following is part of the results on a Lithium Titanate from
the Merged summary file. While originally solved
(and published) using ito and dicvol, this shows
CRYSFIRE giving 5 correct solutions from 7 indexing programs.
(The entire file is 655kB of summary results. If the result was not
obvious, automated Le Bail fitting could be a practical option.
If only elements of a correct solution were present, mixing of
results combined with a Le Bail fit could be practical)
I20 Merit Volume V/V1 BL IndexProg Date Time Pedig
20 67.0 204.02 1.00 C ITO12/log 15Jul99 23:24:55 131
20 66.93 204.017 1.00 C KOHLv6.20h 16Jul99 00:16:56 25
20 66.04 204.013 1.00 C LZONv6.22g 16Jul99 00:34:56 20090
20 35 204.043 1.00 P TREOR90/log 16Jul99 00:04:26 Mon__1
20 33.9 203.961 1.00 P DICVOL91/log 15Jul99 23:55:22 Mon__1
a b c alpha beta gamma
14.1047 2.9511 4.9051 90.000 92.210 90.000
14.1047 2.9509 4.9053 90.000 92.213 90.000
14.1046 2.9509 4.9053 90.000 92.214 90.000
14.1056 2.9512 4.9052 90.000 92.216 90.000
14.1053 2.9502 4.9050 90.000 92.216 90.000
--------------------
A MERGESUM program is also included to merge results targetted
to different filenames.
--------------------
Two utility programs, XF2CRYS and WF2CRYS will now convert XFIT/Koalariet
and Winfit peak profiling result files into CRYSFIRE CDT format.
and Winfit peak profiling result files into CRYSFIRE CDT format.
(In windows, an "Edit Cut, Edit Paste" can also be used)
XFIT: http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm
Winfit:
http://www.geol.uni-erlangen.de/html/software/winsoft.html
http://www.ccp14.ac.uk/ccp/web-mirrors/krumm/html/software/winsoft.html
--------------------
Can now handle by default, cells up to 80x80x80 � (Angstroms)
with minimal degradation of computational speed.
-----
Users who would normally not go beyond using Ito, Dicvol and Treor may
like to try out some of the other indexing programs included with CRYSFIRE.
An example with an early beta version of CRYSFIRE:
While Ito, Dicvol and Treor failed to find the correct monoclinic cell
for an unknown; Kohl managed to find a correct solution with the CRYSFIRE
based defaults. Though it should be noted that it is still up to the user
to identify the "good" results.
The TAUP indexing program is good with high symmetry cells, while FJZN
is another program good with low symmetry cells (similar to Kohl).
Lzon being another general purpose indexing program similar to
ito, dicvol, treor.
--------
Lachlan.
PS: Due to a last minute program name change (convoluted with IUCr Glasgow
congress fast approaching), there are some inconsistencies in the screen
dumps in the tutorials as well as some of the subdirectory names used. This
should not get in the way of understanding how to interact with CRYSFIRE.
--
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: [EMAIL PROTECTED] Ext: 3703 Room C14
http://www.ccp14.ac.uk
