| 1 | <html> |
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| 2 | <head> |
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| 3 | <META NAME="Author" CONTENT="Brian H. Toby"> |
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| 4 | <title>EXPGUI Tutorial Intro</title> |
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| 5 | </head> |
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| 6 | <BODY BGCOLOR="#FFFFFF"> |
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| 7 | |
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| 8 | <A HREF=http://www.ncnr.nist.gov> |
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| 9 | <IMG SRC="http://www.ncnr.nist.gov/images/ncnrtrans.gif" |
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| 10 | alt="Link to NIST Center for Neutron Research home page" |
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| 11 | ALIGN=RIGHT></A> |
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| 12 | <A HREF=http://www.nist.gov> |
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| 13 | <IMG SRC="http://www.ncnr.nist.gov/images/webidblue_2lineright.gif" |
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| 14 | alt="Link to National Institute of Standards & Technology home page" |
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| 15 | ALIGN=LEFT></A> |
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| 16 | <CENTER> |
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| 17 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
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| 18 | <IMG SRC="tcltklogo100.gif" |
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| 19 | alt="Link to Tcl/Tk information"> |
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| 20 | </CENTER></A> |
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| 21 | <hr> |
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| 22 | |
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| 23 | <CENTER> |
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| 24 | <H1>EXPGUI Tutorial: Garnet (Intro)</H1> |
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| 25 | </CENTER> |
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| 26 | <H1>Introduction</H1> |
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| 27 | |
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| 28 | The following pages show how to use EXPGUI to |
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| 29 | perform the same tutorial refinement for Yttrium Iron Garnet powder, |
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| 30 | presented in the |
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| 31 | <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=ftp://ftp.lanl.gov/public/gsas/manual/manual.pdf"> |
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| 32 | GSAS manual</A> (pages 65-81 in the 9/1/94 edition) but |
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| 33 | using EXPGUI instead of EXPEDT, as done in the manual. |
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| 34 | |
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| 35 | <P> |
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| 36 | <I>Note:</I> |
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| 37 | <blockquote> |
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| 38 | while it is possible to have your working GSAS files |
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| 39 | (for example the .EXP file) in a separate directory from |
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| 40 | the raw data file(s), I discourage this practice as it then |
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| 41 | becomes quite difficult to later copy or move the .EXP |
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| 42 | file from one directory or computer to another. |
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| 43 | For this reason, I suggest copying the data (.RAW) files |
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| 44 | into the directory where you will create the Experiment |
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| 45 | (.EXP) file. |
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| 46 | <P> |
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| 47 | For this example, I am working in directory |
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| 48 | <tt>/home/toby/work</tt>, and the |
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| 49 | data files and paramters files are in directory |
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| 50 | <tt>/home/toby/gsas/example</tt>, so |
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| 51 | I copy the Garnet data using UNIX command: |
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| 52 | <PRE> |
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| 53 | cp /home/toby/gsas/example/garnet.raw /home/toby/work/ |
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| 54 | cp /home/toby/gsas/example/inst_d1a.prm /home/toby/work/ |
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| 55 | [</PRE> |
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| 56 | For Windows I would likely copy the files by dragging their icons between |
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| 57 | the appropriate folders. |
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| 58 | </blockquote> |
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| 59 | |
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| 60 | <H2>Tutorial Outline</H2> |
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| 61 | <OL> |
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| 62 | <LI><A HREF="garnet1.html"> |
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| 63 | Creating a GSAS Experiment File</A> |
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| 64 | <LI><A HREF="garnet2.html"> |
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| 65 | Add a phase and atoms to the Experiment</A> |
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| 66 | <LI><A HREF="garnet3.html"> |
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| 67 | Add data (histogram) to the Experiment</A> |
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| 68 | <LI><A HREF="garnet4.html"> |
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| 69 | Run POWPREF and GENLES</A> |
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| 70 | <LI><A HREF="garnet5.html"> |
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| 71 | Plot data using POWPLOT or LIVEPLOT</A> |
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| 72 | <LI><A HREF="garnet6.html"> |
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| 73 | Additional Least-Squares Refinement</A> |
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| 74 | <LI><A HREF="garnet7.html"> |
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| 75 | Define constraints</A> |
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| 76 | <LI><A HREF="garnet8.html"> |
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| 77 | Vary atomic parameters</A> |
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| 78 | <LI><A HREF="garnet9.html"> |
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| 79 | Compute Bond Distances and Angles</A> |
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| 80 | </OL> |
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| 81 | <UL> |
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| 82 | <LI> |
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| 83 | <A HREF="../tutorial1/nickelnotes.html">Other notes (includes RAWPLOT example)</A> |
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| 84 | </UL> |
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| 85 | <P> |
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| 86 | <H2>Sample files</H2> |
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| 87 | Sample .EXP files have been saved at points through the tutorial. These |
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| 88 | are indicated in the tutorial as ".EXP shapshots". These files have been |
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| 89 | reformatted for DOS/Windows, but EXPGUI users will have no trouble |
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| 90 | using them on either platform. |
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| 91 | <UL> |
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| 92 | <LI><A HREF="ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/tutorials/garnet2.exp"> |
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| 93 | garnet2.exp</A> |
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| 94 | -- After adding a phase and atoms to the Experiment |
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| 95 | <LI><A HREF="ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/tutorials/garnet3.exp"> |
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| 96 | garnet3.exp</A> |
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| 97 | -- After adding data (histograms) to the Experiment |
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| 98 | <LI><A HREF="ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/tutorials/garnet4.exp"> |
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| 99 | garnet4.exp</A> |
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| 100 | -- After initial GENLES |
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| 101 | <LI><A HREF="ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/tutorials/garnet6.exp"> |
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| 102 | garnet6.exp</A> |
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| 103 | -- After fitting cell and zero point |
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| 104 | <LI><A HREF="ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/tutorials/garnet7.exp"> |
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| 105 | garnet7.exp</A> |
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| 106 | -- After defining constraints |
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| 107 | <LI><A HREF="ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/tutorials/garnet8.exp"> |
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| 108 | garnet8.exp</A> |
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| 109 | -- After final refinement |
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| 110 | </UL> |
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| 111 | Other sample files: |
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| 112 | <UL> |
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| 113 | <LI><A HREF="ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/tutorials/garnet.raw"> |
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| 114 | garnet.raw |
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| 115 | </A> -- data file |
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| 116 | <LI><A HREF="ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/tutorials/inst_d1a.prm"> |
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| 117 | inst_d1a.prm |
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| 118 | </A> -- instrument parameter file |
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| 119 | </UL> |
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| 120 | |
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| 121 | <P> |
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| 122 | <BR clear=left> |
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| 123 | <HR><p><a href="http://www.ncnr.nist.gov/staff/toby/">Brian Toby</a> (<a href="mailto:brian.toby@nist.gov">Brian.Toby@NIST.GOV</a>) |
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| 124 | <BR clear=left> |
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| 125 | $Revision: 177 $ $Date: 2009-12-04 23:01:41 +0000 (Fri, 04 Dec 2009) $ |
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| 126 | </body> |
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| 127 | </html> |
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