The LMGP Crystallography software suite for Windows by Jean Laugier and Bernard Bochu can now be downloaded off the internet and tutorial run throughs can be browsed before download. (Laboratoire des Materiaux et du G�nie Physique de l'Ecole Sup�rieure de Physique de Grenoble http://www.inpg.fr/LMGP/) The software is fully controlled via GUIs (Graphical User Interfaces). The tutorial runthroughs on how the software works can be viewed via: http://www.ccp14.ac.uk/tutorial/lmgp/ And the software suite downloaded as ZIP files from: http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ The LMGP suite at present consists of the following programs: OrientExpress LAUE software for Windows for orienting crystals. (described in previous post) equiv - GUI Spacegroup software to generate extinctions/systematic absences, equivalent reflections. indx - GIU Spacegroup software to calculate powder diffraction line positions, HKLs and multiplicities. DISPANO - Anomalous Scattering factor display software (used inside Poudrix) but this is free standing software. Via a GUI, using either Brenann and Cowan or Sasaki data, presenting a graphical plot of f' and f'' allowing the user to enter a specific wavelength or Energy and outputting the resulting f' and f''. WULFF - Wulff Map generating Software. Generate a desired Map then output it to a hardcopy printer. The user can specify different sizes for output. Celref - Graphical Powder Diffraction UNITCELL refinement software that can import a variety of raw data formats (CPI, RIET7, Siemens/Bruker, Philips). While Celref does have a peak find facility, it is best to use the ability to import output from various peak profiling programs such as Bruker software, XFIT and Winfit. Two features not normally found in UNITCELL refinement software is the ability to generate lines from a given Cell and SPACEGROUP, plus the ability to AUTOMATICALLY ASSIGN PEAKS to HKLs. All this done at the click of a button and can make it very useful for multiphase systems. A multiphase example tutorial using Celref Unit Cell refinement is at: http://www.ccp14.ac.uk/tutorial/lmgp/celref.htm Zero offset (as either a constant shift or sample excentricy) can be refined as well as wavelength. The ability to output files for spacegroups at the click of a button also allows the possibility of using Celref to assign spacegroups to powder data you have indexed. poudrix - Calculation of Powder diffraction patterns (including the ability to "accurately" use Anomalous Dispersion co-effecients at all wavelengths by either the Brenann and Cowan or Sasaki data; as well as modelling the polarisation of the X-ray beam - thus making it very applicable to Synchrotron (and laboratory) based powder diffraction problems). Poudrix can import, PowderCell, Shelx and LazyPulvarix structure files Poudrix can also import raw diffraction (or previously calculated data) from Philips, Siemens/Bruker, RIET7 and CPI format. It can quickly model parasitic lines (K beta, Tungsten from the Tube) from tube sources, allowing the user to set the level of impurity of the lines. -- 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
