> We have installed the may 1998 version of Xfit-Koalariet for Win95.
> After installing we run several of the samples from your tutorial and they
> worked fine. Yet we loaded a .xy file of our own data. The Xray powder
> pattren was correctly displayed in the coresponding window. Yet when
> we try to select diffraction peaks with the ins/del peak tool the
> programs does not allow us to do so and instead an error window with the
> message "cannot insert peak into this file".
> Could you please help us with this problem.
This is a limitation with XFIT in that it can only handle constant
step data when fitting - but can display non-constant step .xy data.
XFIT assumes .xy data is non-constant step data. Can you convert
the .xy data into another format such as column CPI, XDD or DAT?
Examples of data files are with the distribution or at:
http://www.se.iucr.org/iucr-top/comm/cpd/QARR/data-kit.htm
http://www.us.iucr.org/iucr-top/comm/cpd/QARR/data-kit.htm
http://www.ch.iucr.org/iucr-top/comm/cpd/QARR/data-kit.htm
http://www.iucr.org/iucr-top/comm/cpd/QARR/data-kit.htm
I will try and update the tutorial on the above point this weekend
as a similar query with Neutron Time of Flight data came my way
a few months ago on non-constant step data.
http://www.ccp14.ac.uk/tutorial/xfit-95/
Also, are there good freely available interpolation/re-binning
software around for PC-Windows - especially that could
work with more than one pattern at a time? The aim being
to convert non-constant step data into constant step data?
-----
On a related point:
For graphical "automatic/manual peak-find", profiling, indexing
using Dicvol and Fullprof interface, the latest Beta WinPlotR is
looking very slick and useable if people have had a chance to
check this out.
http://www-llb.cea.fr/winplotr/winplotr.htm
http://www.ccp14.ac.uk/ccp/web-mirrors/plotr/winplotr/winplotr.htm
ftp://bali.saclay.cea.fr/pub/divers/winplotr/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/fullprof/pub/divers/winplotr/
Though I would be interested on comments/news on other software.
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: [EMAIL PROTECTED] Ext: 3703 Room C14
NEW CCP14 Web Domain (Under heavy construction):
http://www.ccp14.ac.uk
