This is to advise Crysfire 2002 users who are having a go at the indexing
Round-Robin that there is a new release (v9.45.26) which deals with two
problems (in v9.45.24) that affect some of the datasets:
1) The new PowderX import facility was not updating one of the conversion
constants if there was a wavelength change, for example for the
synchrotron datasets. This didn't affect external indexing runs but was
causing subsequent topography maps to be unexpectedly blanked out.
2) MMap scans with a basis set selected from a Basis-Set-List file were
halting with an "Invalid Q2A" message.
Both these are corrected in v9.45.26, which hopefully will be posted on
CCP14 reasonably soon.
I've also sent Armel a revised zipfile of Crysfire datasets of the
Round-Robin samples, with the synchrotron datasets (samples 2-7)
corrected as in (1) above.
My apologies for not getting these right first time, but I dashed off the
PowderX import code in a bit of a rush to get it out in time for the
Round-Robin, and was unfortunately caught out through doing most of the
testing on sample1 - one of the two lab datasets that use Cu radiation!
With best wishes
Robin Shirley
--------------------------------------------
To: sdpd...@yahoogroups.com
Cc: rietveld_l...@ill.fr
From: Armel Le Bail <alb...@cristal.org>
Date: Mon, 16 Sep 2002 09:29:04 +0200
Subject: [sdpd] SDPDRR-2 reminder
Reply-to: sdpd...@yahoogroups.com
After one week, the Structure Determination by Powder Diffractometry
Round Robin 2 (SDPDRR-2) counts 48 data download. If all correspond
to participants who will send back their results at steps 1 (indexing) and
2 (structure solution and refinement), then, interesting conclusions could
be certainly drawn.
http://www.cristal.org/sdpdrr2/
NEWS :
- Robin Shirley passed on CDT files (converted from the PowderX peak list)
ready for using the CRYSFIRE suite (including 8 indexing software). - thanks.
http://www.cristal.org/sdpdrr2/rr2_8cdt1.zip
- Have also a look at the new indexing program McMaille :
http://www.cristal.org/McMaille/
Best regards,
Armel Le Bail and Lachlan Cranswick
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