Sent with pseudo-permission of Ian Madsen (E-mail: Ian.Madsen@minerals.csiro.au) Apologies for any errors or inaccuracies in advance. Cheers, Lachlan. =========================================================== SR5 Rietveld and Variable Count Time Software for DOS by anonymous FTP SR5 and Variable Count Time (VCT) Index: WHERE DO YOU GET IT! YOU GET NO GUARANTEES (Unless you buy a refridgerator) WHAT'S NEW SR5 FILE FORMATS VCT (VARIABLE COUNT TIME DATA COLLECTION) QUERIES, QUESTIONS AND ANSWERS DOCUMENTATION - OR LACK OF SOME OF THE NOTABLE FEATURES INSTALLATION KIT and SR5 FRIENDLY SOFTWARE INSTALLING SR5 RUNNING SR5 FOURIER MAP GENERATION --------------------- 5th July 1996. Announcing the General Availability of SR5 Rietveld for DOS and Variable Count Time Software by Rod Hill and Ian Madsen of CSIRO Division of Minerals, Melbourne, Australia (E-mail: Ian.Madsen@minerals.csiro.au) (previously known as RIET7 - the sequal to LHPM - which itself was derived from a version DBWS) [quite a mouthfull and only a sanitised part of the story] -------------------------------------------------------- WHERE DO YOU GET IT! ^^^^^^^^^^^^^^^^^^^^ Available by anonymous ftp to:- ftp.minerals.csiro.au:/pub/xtallography/sr5 -------------------------------------------------------- YOU GET NO GUARANTEES (Unless you buy a refridgerator) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Be wary that the SR5 and related software may have bugs, nuances, glitches and features. It is generally recommended you use more than one Rietveld program to give extra confidence in the results. The IUCr CPD Rietveld Refinement Round Robins, Hill, Hill and Cranswick (Journal of Applied Crystallography, Vol. 27, 1994, pp. 802-843) give an account of one Rietveld program with a subtle bug that was only evident when compared to other Rietveld software using the identical powder diffraction data. -------------------------------------------------------- WHAT'S NEW ^^^^^^^^^^ Fourier: The main addition over the version used at the Rietveld workshop at AXAA96 in Sydney is the Fourier option has been properly implemented in this version. (The previous version would just chug hard-disk eternally if you selected the Fourier map flag). Number of Phases: Also, this version of SR5 can take 15 phases. Thus there is no longer any excuse to be limited by the "2" phase version of LHPM which was still being used for quant analysis during ICAM 93 meeting in Perth (despite obvious limitations when there were more than two phases in the system - as was the case with some of the presentations). ======================================== SR5 FILE FORMATS ^^^^^^^^^^^^^^^^ Documentation of this is in the formats.doc file (Word 6) (Write, Word for Windows 2 and Word Perfect 5.0 formats are also included). ========================================= VCT (VARIABLE COUNT TIME DATA COLLECTION) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Documentation of this is in the vctdistr.doc file (Word 6) (Write, Word for Windows 2 and Word Perfect 5.0 formats are also included). ========================================= QUERIES, QUESTIONS AND ANSWERS ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ If you have any problems with using the software, please consider initially posting out any queries to the Rietveld mailing list at rietveld@xtal.cmc.uab.edu (subscribe (no cost involved) message to rietveld-Request@xtal.cmc.uab.edu) or the internet crystallography newsgroup (sci.techniques.xtallography) so that queries and solutions to problems can be assisted/shared by other users, and also be automatically archived. =================================================== DOCUMENTATION - OR LACK OF ^^^^^^^^^^^^^^^^^^^^^^^^^^ The documentation is nowhere near 100% and the software should be taken as is. Again consider using the Oracles(TM) by posting out to the Rietveld mailing list if you have queries. ================================================= SOME OF THE NOTABLE FEATURES ^^^^^^^^^^^^^^^^^^^^^ Two notable features to point out is the SR5 can take Variable Count Data - for accurate/stable structure/thermal/occupancy refinement when fixed count time diffraction data struggles. Madsen I.C. and Hill R.J. (1992), Advances in X-ray Analysis, 35, 39-47 Madsen I.C. and Hill R.J. (1994), J.Appl. Cryst, 27, 385-392 The Fourier Mapping using FORDAP (while it has nuances) is good for testing structure models to powder diffraction data - especially when dealing with nasty looking powder patterns (viewing the *.map file). (Though GSAS for DOS still seems to be setting the standard for interactive fourier viewing) ====================================== INSTALLATION KIT and SR5 FRIENDLY SOFTWARE ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ This distribution kit includes:- SR5 for DOS Rietveld DMPLOT for DOS Shareware Difference plot viewing software. FORDAP for DOS Fourier Map Generation/Peak Find Software VCT for DOS (Variable Count Time Fortran Code and Executable (XRDTIME.EXE) for Philips PW1710) CONVERT for DOS (by Mark Bowden) - Interconvert XRD Data, SR5, GSAS, Philips RD ASCII 2-theta and I. Including VCTCONV for Converting VCT data into a GSAS ESD format (ftp.minerals.csiro.au/pub/xtallography/convert-dos-cri) (Please note that DMPLOT is Shareware (from Poland) and it is considered the honorable thing to register it if you continue using it!) Also, the Freeware XPMA structure drawing software and the commercial ATOMS for Windows can recognise and read in SR5/REIT7/LHPM structure input files) For more information, refer to the list of other PC and Mac Rietveld and related "Rietveld friendly(TM)" software, at :- http://www.unige.ch/crystal/stxnews/riet/faq/progs/riet-pc.htm ----------------------- INSTALLING SR5 ^^^^^^^^^^^^^^ To install the SR5 Rietveld software type :- install.bat This will install everything into the c:\sr5 directory including: DMPLOT for DOS Difference plot viewing software. FORDAP for DOS Fourier Map Generation and Peak Find Software VCT (Variable Count Time Fortran Code and Executable (XRDTIME.EXE) for Philips PW1710) Then edit your c:\autoexec.bat file and add c:\sr5 to the path statement ---------------------------------- RUNNING SR5 ^^^^^^^^^^^ To run a fixed count time (fct) Rietveld, type :- fct "filename" (no extension) ---------------------------------- To run a variable count time (vct) Rietveld, type :- vct "filename" (no extension) A DOS data inter-conversion program (by Mark Bowden) to convert VCT data into a GSAS format is included with the kit available by anonymous ftp to :- ftp.minerals.csiro.au/pub/xtallography/convert-dos-cri ----------------------------------- To run a neutron Rietveld, type :- neu "filename" (no extension) -------------------------------- FOURIER MAP GENERATION ^^^^^^^^^^^^^^^^^^^^^^ Please note that (when the correct flag is set) SR5 generates the FORDAP control file (*.fin) with all the symmetry operators and the UNIT CELL angles in degrees - which have to be converted to Cosines. An example file is included (min10mf.* - Tourmaline) FORDAP REQUIRES A SUBSET OF THE SYMMETRY OPERATORS TO RUN CORRECTLY. "The number of equivalent positions for the space group not including translationalor symmetry centres." One inadvertant advantage of SR5 giving out all the symmetry operators is that this can then be used with ORFEE for calculating bond lengths and angles as ORFEE(?) does require all the symmetry operators to be included in the control file) Also, SR5 overwrites the old *.fin file so keep a backup (*.fi1) which has the symmetry operators correctly edited and setup. Fordap manual is the fordap.txt file. -------------------------------- Readme created by :- Lachlan Cranswick (lachlan@melbpc.org.au) (SR5, Variable Count Time and Fordap fan) ===============================