As part of the LMGP Suite for Windows by Jean Laugier and
Bernard Bochu, there is are updated versions of CELREF and POUDRIX.
Celref has a fix that for refining on cubic materialsm it will no
longer diverge when the given a value was too far from the true one.
Poudrix can now output simulated patterns in CPI (and a CPD format
that describes multiwavelength situations)
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As a reminder:
Celref is a complete GUI based unit cell refinement program that
can import raw data files and peak profile files, calculate
lines based on the spacegroup and auto-select/auto-match
calculated to observed peaks.
Poudrix is a powder diffraction calculation program that
also is able to use either "Brenann and Cowan or Sasaki"
Anomalous Dispersion data to calculate the contribution of
f' and f'' - plus can plot in 2-theta and Q-space.
Thus it is very apppropriate for simulating or looking at
Synchrotron based experiments.
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
http://www.ccp14.ac.uk
