Updates and Information on the new version of CRYSFIRE Powder Diffraction Indexing suite by Robin Shirley ([EMAIL PROTECTED]) is available at: http://www.ccp14.ac.uk/tutorial/crys/ Direct Download at: http://www.ccp14.ac.uk/ccp/web-mirrors/crys-r-shirley/ http://ccp14.sims.nrc.ca/ccp/web-mirrors/crys-r-shirley/ Amongst its functionality, CRYSFIRE interlinks 8 different powder indexing programs via a common interface (ito, dicvol, treor, taup, kohl, fjzn, lzon and losh) and sorts solutions into a common file, one solution per line. It has intelligent defaults which can be manually over-ridden and customised by the user. It includes utilities for importing XFIT and WINFIT peak profile files and in Windows, data can be cut and pasted into the CRYSFIRE. Updates over the previous version of Crysfire: 1.LOSH has now moved to v6.1b in which: ->storage allocation for solutions has gone up tenfold from 500 to 5000 ->two new control-line parameters have been added to assist with large pseuosymmetric cells: LRECTAN which by default inhibits the setting of near 90-degree angles to 90, and FMINEQ which is the actual threshold for equating these and other near-equalities. ->A short manual for LOSH is now included. 2.CRYS has now advanced to v9.33k, in which the main changes are: ->the storage limits for both observed and calculated lines have been increased to 200 and 5000 respectively ->a trap has been added to protect users from inadvertenly launching indexing runs when they haven't actually saved any observed data (thus confusing and sometimes crashing the indexing program in question) ->the new parameters in LOSH v6.1b are supported ->a new ReScale (RS) command has been added, to allow the observed d-spacings to be scaled down (or up) to bring patterns for large cells into the ranges for which indexing programs have been optimised (as used by Bob Von Dreele to index high-resolution enzyme patterns) ->the default D2Theta range for DICVOL has been decreased to 0.03 degrees as requested by Daniel Louer 3.QDAT has also advanced to v9.28e, which supports all of the above. ------ Old versions of CRYSFIRE are still available from the CCP14 website and mirrors. 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
