Few things to add to the polution of electrons on the
internet. Overall summary is mentioning xtal programs
that let you concentrate on the science - rather than
understanding the program interface.
(The minor fruits for getting stuff together for a reply
to Armel on s.t.xtallography. Better read Armel's post
properly now and see if I have understood it.)
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Not sure if this is common knowledge but the GUI ORTEPprogram for MS-Windows is rather friendly to a number ofexternal programs including GSAS exp files.
This is very friendly software to use and is available at: http://www.chem.gla.ac.uk/~louis/ortep3/It can also handle/import Shelx, CIF, GX, SPF, ORTEP, CSD, Crystals, GSAS, Sybil, XYZ.
Web site also includes a program for converting CIF intoShelx. Possibly making it easier to validate resultswith different structure refinement programs.
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As a reminder, there is a shelx to DBWS and LHPMconverter with the menu driven DOS/X-windows UNIX based XPMA, ZORTEP suite via:
http://www.rzuser.uni-heidelberg.de/~v54/xpm.html
This also includes a CIF to Shelx converter.
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On a relate front - people who want to easily calculatea powder pattern and view crystal structures via a GUI -check out Powder cell for MS-Windows at: http://www.bam-berlin.de/a_v/v_1/powder/e_cell.html
With software like this that can output calculated datain a variety of formats - including raw data, hkl, d-spacing-intensity, etc - you could pretty much make yourown mini-search match databases - up to what would be aPDF3 quality database(?).
I mentioned this one as a few people have specificallyrequested they want to do pattern calculation - but notwith a Rietveld program. Powder Cell fits the bill - verynifty GUI input and can also handle Shelx and ICSD structure formats.
It can also save into a BGMN fundamental parametersRietveld structure file format.
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Just my opinion, but for those who may think Rietveldinterfaces just can't get any better - and may want tobe amazed - try at look at the latest beta(?) of the ANSTO LHPM-Rietica for MS-Windows at: ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld
This version of LHPM does handle multiple data files(combined neutron-X-ray), TOF, etc.Also has a menu option to manually hack the ASCII inp filefor those who think that the best GUI/BUI/Interface is a text editor. :-)
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And finally - for people interested in a possible benchmark/standard setting peak fitting and profiling program (to get peak positions for indexing, unit-cell refinement, areasfor kinetics studies, etc) - XFIT/Koalariet for Win95 is worth a look.Half finished tutorial at: http://www.dl.ac.uk/CCP/CCP14/tutorial/xfit-95/xfit.htm
Due to its properties of being very stable, easy to use (onceyou have been shown how), and to quickly get through multiplefiles due to it being able to keep and apply previous peakprofile settings, and refining over 150 files at the sametime (if you want). Some Energy Dispersive diffraction peoplehere are considering errecting pagan temples and worshippingthis program. These people generate a diffraction pattern (on average - once per minute) 1000-3000 files due to a synchrotron session to analyse is not above average(?)
Tutorial is being updated over time: adding fundamentalparameters methods and cutting down on refined parametersby using constraints.
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Comments - and expecially information on more "concentrateon science friendly programs" appreciated.
Lachlan.
-- Lachlan M. D. CranswickCollaborative Computational Program No 14 (CCP14) for Single Crystal and Powder DiffractionDaresbury Laboratory, Warrington, WA4 4AD U.KTel: +44-1925-603703 Fax: +44-1925-603173 Room C14E-mail: l.cranswick@dl.ac.ukCCP14 Webpage (Under heavy reconstruction): http://www.dl.ac.uk/CCP/CCP14/
Crystallographic Nexus Virtual Web and Internet on CD-ROM: http://www.unige.ch/crystal/stxnews/nexus/index.htm