>
> Any (official) opinion by ccp14 on 'PowderX-Software' by Chong Deng which pops
> up quite a bit lately in the newsgroup.
>
> Happy New Year
>
> Ludwig Keller
Not sure if the default reply="reply to list feature" has become
obvious again(?). Would have to check if there was any printed
matter on the subject but am under the impression if anything
stamped "official" came out of the CCP14, it would have be stamped
and approved by the CCP14 steering committee. (Am presently in
Melbourne (and a flakey ISP internet link) so is
difficult to rummage through the filing cabinets)
Though CCP14 steering committee members may have more
authoritative and correct statements on the above.
Thus as with all public posts, just my opinion follows.
----
While the original CCP14 promotional material mentions putting
together the "best" software. With modern internet connectivity,
I am not sure if this is still applicable as I think it is more of a
matter of the user matching the most appropriate software to the
scientific problem at hand; and also having a healthy
"genetic diversity" of software implying a healthy variation of
algorithms, methods and approaches are either available or being
developed. Using the internet, there is little reason why software
cannot be routinely "checked out" by users as new problems
present themselves. In the Rietveld refinement sphere, that
probably mean around a dozen or more publically available programs
to choose from, all having specialist functionality - as well
as numerous vendor supplied products.
(http://www.ccp14.ac.uk/mirror/ or Rietveld software page via
http://www.iucr.org/comm/cpd/ - sorry DNS not working or
PC-Mac Rietveld software via:
http://www.unige.ch/crystal/stxnews/riet/faq/progs/riet-pc.htm)
---
In terms of PowderX, following runthrough should speak for itself
to some extent in allowing a quick distance evaluation:
"Indexing of Y2O3 in 5 easy steps Using PowderX"
http://www.ccp14.ac.uk/tutorial/powderx/y203.htm
Though this is not exclusive of other software for experimenting
with the data and cross-validating of results.
e.g.,: Winplotr (peak find/peak profiling) and Windicvol
(part of Fullprof98)
ftp://charybde.saclay.cea.fr/pub/divers/fullprof.98/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/
EFELCH/INDEX peak find/profiling/integrated indexing
from the BGMN Website,
http://www.bgmn.de/related.html
http://www.ccp14.ac.uk/ccp/web-mirrors/bgmn/related.html
XFIT or WinFIT, etc for Peak Profiling, CRYS2RUN (which links ITO,
DICVOL, TREOR) for indexing:
XFIT/Koalariet:
http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm
WinFIT:
http://www.geol.uni-erlangen.de/html/software/soft.html
http://www.ccp14.ac.uk/ccp/web-mirrors/krumm/html/software/soft.html
Crys2run:
http://www.ccp14.ac.uk/tutorial/crys/index.html
CMPR for manual indexing, fundamentals based:
http://www.ccp14.ac.uk/tutorial/cmpr/index.html
Etc,
Lachlan.
PS: if any software was missed, please email.
--
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
NEW CCP14 Web Domain (Under heavy construction):
http://www.ccp14.ac.uk
