OK, admission time. I put the survey together and so all boo-boos are
mine. I have no affiliation with Caltech who merely host the survey.
For sure I could have broken out indexing from structure solution, and
probably should have. Many programs I had never even heard of, let
alone used, so the list was built largely around the ccp14 website. To
make the survey a manageable length I had to concatenate the long list
of categories on that web site (which, for example, separates Le Bail
and Pawley profile fitting into two different categories) so some
executive decisions were somewhat arbitrarily taken on the fly.
Disclaimer: use the survey results at your own risk!
Lachlan Cranswick is working on the definitive chapter on powder
diffraction software for the upcoming IUCr monograph on powder
diffraction, so soon all this software-confusion will be authoritatively
cleared up by Lachlan.
In the mean-time, get what you can from the current survey. I hope it
is useful. It is still open
(http://danse.cacr.caltech.edu/polls/survey.php?sid=22),
so you can add your input and comments there too if you haven't already!
Vote for your favorite software...and be sure that Lachlan is reading
the results....
S
Armel Le Bail wrote:
<http://danse.cacr.caltech.edu/polls/results.php?sid=22>http<http://danse.cacr.caltech.edu/polls/results.php?sid=22>://danse.cacr.caltech.edu/polls/results.php?sid=22
This Caltech survey is a bit strange.
The Caltech experts range indexing programs in the
category 'structure solution', mixed with direct method
and direct space methods.
This can explain why people had difficulties to participate
to the survey.
Maybe Caltech is no more what Caltech was supposed
to be (so excellent) ?
You may also visit a list of 'programs and methods' used
for SDPD (Structure Determination by Powder Diffractometry).
Though it was not updated since 5 years, you will find numbers
of applications: http://sdpd.univ-lemans.fr/iniref/progmeth.html
In the category 6: Final Rietveld refinement, the 3 winners were
GSAS (84), FULLPROF (57), DBW (27), in 2000.
Updating this Web page would probably decrease the
DBW proportion.
But, SDPD aficionados are not behaving exactly like pure
Rietveld users...
A lot of Rietveld programs are DBW children...
The problem with DBW is that Ray Young retired, and that
programmers are not enormously active on the original version.
The children have evolved separately for more than 15 or 20 years
now (Fullprof, LHPM, etc).
Armel
PS - The position vacancy of the leader for the ILL Diffraction Group
was announced in May. In the list of duties was not mentioned
the maintaining of the Rietveld Mailing List. A few words about
this, Alan ?
--
Prof. Simon Billinge
Department of Physics and Astronomy
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