Hopefully not too out of topic: As mentioned on previous posts, WinGX/GUI WinORTEP can import a variety of Rietveld formats - and has some very useful crystallographic utilities including Platon, Structure viewing and manipulation, photo-realistic structure rendoring, Fourier Map generation and viewing, etc, etc, etc. The new SXGRAPH GUI over Shelxl may be useful to people using Shelxl to calculate hydrogen positions; and WinGX also has a GUI XHYDEX and GUI CALC-OH - both programs for hydrogen placement. -------- The latest Version of WinGX 1.63 single Crystal suite for Windows is now available on the web (including CCP14 regional mirrors in UK, Canada and Australia). http://www.chem.gla.ac.uk/~louis/wingx/ CCP14 based Mirrors: http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/wingx/ http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/wingx/ ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/farrugia/~louis/wingx/index.html The full range of downloadable crystallographic software for Windows (Dirdif, Platon, GUI WinORTEP, THMA, STRUPLO for Windows, CROMER, etc) is viewable at: http://www.chem.gla.ac.uk/~louis/software/ CCP14 based Mirrors: http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/ http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/ ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/farrugia/~louis/software/index.html --- To use Shelx, Sir and Dirdif within WinGX, you need to be a registered user of these programs. These programs are freely available for academic use: http://shelx.uni-ac.gwdg.de/SHELX/ http://area.ba.cnr.it/IRMEC/SirWare_main.html http://www-sci.sci.kun.nl/xtal/documents/software/dirdif.html --- The biggest difference that may be noticed from the most recent version of WinGX is the SXGRAPH program. This is a GUI Shelx INS/RES editor displaying the structure at all times. Options include restraints, hydrogen addition - and manipulating/pruning fragments for immediate passing into the DIRDIF Fragment searching option (File, Save ATMOD file) The Shelx INS file can be previewed and manually edited; as well as the Shelx LST file viewed. The structure can be X-Y rotated, Z rotated, zoomed and translated. Structures can be assembled, grown, inverted, etc. Various options for selecting and unselecting atoms are available. SXGRAPH can import Shelx and CIF files. Other file formats (PDB, Crystals, CSSR, GSAS, LHPM, Fullprof, MOL, MDL, SPF, etc) can be imported by using the GUI WinORTEP software that is also available via the While for a powder diffraction problem, there is an example of using SXGRAPH to trim an imported fragment then pass it on to Dirdif for Windows fragment searching at: http://www.ccp14.ac.uk/solution/powder_structure_solution_pathways/cimetidine_frag_dirdif.html ---- A list of "some" the functionality: Based around Shelxl93 and Shelxl97 for refinement; Plugin structure solution options include (at the click of a button): Shelx97/86, Sir97/92, Patsee and Dirdif Handles X-ray or Neutron data. Fourier Map Generation and Viewing. Now comes with a separate MAPVIEW program as well as linking into Michal Husak's Marching Cubes for Windows software. Variety of structure Quality Checking and validation - including Platon for Windows Absorption Correction: Blessing DREAR software, Mumerical methods (Gaussian, Analytical, Spherical, Cylindrical), semi empirical methods, Difabs style methods, viewing of the face defined crystal. Structure Viewing via Cameron, Platon, GUI WinORTEP, GUI WinSTRUPLO, with links to Shakal for Windows. Photo realistic rendoring of crystal strutures using either Raster3D or Povray. Special Hydrogen addition options using a GUI XHYDEX and a GUI CALC-OH. HKL Data visualisation and processing. Powder Pattern Calculation, Importing and exporting of structure models. (CIF structure and HKL files) (A possibly a few 100(?) other programs helpful for single crystal and structure analysis) ---- The complete list of improvements (which are many and varied) can be read on: http://www.chem.gla.ac.uk/~louis/wingx/install.htm Slightly out of date WinGX tutorials are also available from the CCP14 web site: http://www.ccp14.ac.uk/tutorial/wingx/index.html Lachlan. NOTE: To obtain the WinGX password, E-mail the automatic WinGX responder at [EMAIL PROTECTED] with the word PASSWORD in the subject line to obtain the current password. Nothing sinister here, the software is free for academics and Louis likes to announce updates and bug fixes to users. To obtain the GIU WinORTEP password, E-mail the automatic ORTEP responder at [EMAIL PROTECTED] with the word ORTEP3 in the subject line to obtain the current password. Again, nothing sinister here, the software is free for academics and Louis likes to announce updates and bug fixes to users. -- 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
