| [24] | 1 | <html> |
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| 2 | <head> |
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| [148] | 3 | <META NAME="Author" CONTENT="Brian H. Toby"> |
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| 4 | <title>EXPGUI</title> |
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| [24] | 5 | </head> |
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| [148] | 6 | <BODY BGCOLOR="#FFFFFF"> |
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| [24] | 7 | |
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| [148] | 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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| [329] | 21 | <br clear=all><hr> |
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| [24] | 22 | |
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| [148] | 23 | <center><h1> |
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| 24 | EXPGUI<BR> |
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| 25 | A Graphical User Interface for |
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| 26 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html"> |
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| 27 | GSAS</A> |
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| 28 | </h1></center> |
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| 29 | <P><P> |
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| [408] | 30 | <I><B> |
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| 31 | Note that version 1.41 or later of EXPGUI should be used with the April 2001 |
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| 32 | releases of GSAS on all platforms (Version 1.41 is currently the alpha |
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| 33 | release version), due to changes in file formats and locations. |
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| 34 | The "stable" release should be used |
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| 35 | with older versions of GSAS. |
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| 36 | </I></B> |
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| 37 | <P><P> |
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| [148] | 38 | EXPGUI is a graphical interface for the |
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| [408] | 39 | Los Alamos |
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| [148] | 40 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html"> |
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| 41 | GSAS</A> package. |
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| [408] | 42 | EXPGUI does two things: |
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| [202] | 43 | it can be used to directly modify the GSAS |
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| 44 | experiment file with a graphical user interface (GUI) and |
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| 45 | it can be used to invoke the programs inside the |
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| 46 | GSAS package such as EXPEDT, GENLES, FOURIER... |
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| 47 | These programs can be run from a menu or in many cases by pressing buttons. |
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| [364] | 48 | EXPGUI is written using the |
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| 49 | <A href="#tcltk">Tcl/Tk</A> scripting language. |
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| [202] | 50 | <P> |
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| [408] | 51 | This web page describes the different actions that |
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| [202] | 52 | can be accomplished with the different panes and the |
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| [408] | 53 | contents of the menus. The table below contains links to the other |
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| 54 | web accessible documentation. |
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| 55 | <P> |
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| 56 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=CENTER> |
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| 57 | <TR><TH BGCOLOR="#F0F0F0" rowspan=3>GUI Sections</TH> |
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| 58 | <TH><A Href="expgui1.html">Least Squares</A></TH> |
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| 59 | <TH><A Href="expgui2.html">Phase info</A></TH> |
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| 60 | <TH><A Href="expgui3.html">Histogram info</A></TH> |
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| 61 | </TR> |
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| 62 | <TR> |
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| 63 | <TH><A Href="expgui4.html">Scaling info</A></TH> |
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| 64 | <TH><A Href="expgui5.html">Profile terms</A></TH> |
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| 65 | <TH><A Href="expgui6.html">Constraints</A></TH> |
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| 66 | </TR> |
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| 67 | <TR> |
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| 68 | <TH><A Href="expgui7.html">Preferred Orientation</A></TH> |
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| 69 | <TH> </TH> |
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| 70 | <TH> </TH> |
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| 71 | </TR> |
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| 72 | <TR><TH BGCOLOR="#F0F0F0">Installation Notes:</TH> |
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| 73 | <TH><A Href="expgui_Unix_readme.html">Unix</A></TH> |
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| 74 | <TH><A Href="expgui_Win_readme.html">Windows</A></TH> |
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| 75 | <TH><A Href="expgui_cfg.html">Customization</A></TH> |
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| 76 | </TR> |
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| 77 | <TR><TH BGCOLOR="#F0F0F0">Tutorials:</TH> |
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| 78 | <TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial1/index.html">TOF</A></TH> |
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| 79 | <TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial2/index.html">CW Neutron</A></TH> |
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| 80 | <TH> </TH> |
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| 81 | </TR> |
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| 82 | <TR><TH BGCOLOR="#F0F0F0">Utilities:</TH> |
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| 83 | <TH><A Href="liveplot.html">LIVEPLOT</A></TH> |
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| [436] | 84 | <TH><A Href="liveplot.html">BKGEDIT</A></TH> |
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| 85 | <TH><A Href="excledt.html">EXCLEDT</A></TH> |
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| [408] | 86 | </TR> |
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| 87 | <TR><TH BGCOLOR="#F0F0F0">Messages:</TH> |
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| 88 | <TH><A Href="expguierr.html#Error">Error</A></TH> |
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| 89 | <TH><A Href="expguierr.html#Warn">Warning</A></TH> |
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| 90 | <TH><A Href="expguierr.html#Info">Informational</A></TH> |
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| 91 | </TR> |
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| 92 | <TR><TH BGCOLOR="#F0F0F0">Other:</TH> |
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| 93 | <TH><A Href="expgui_intro.html">Introduction</A></TH> |
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| 94 | <TH><A Href="wishlist.html">Recent & Planned<BR>Improvements</A></TH> |
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| 95 | <TH><A Href="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf"> |
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| 96 | <I>J. Appl. Cryst.</i><BR>article</A></TH> |
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| 97 | </TR> |
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| 98 | </TABLE><BR CLEAR=ALL> |
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| 99 | <P> |
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| 100 | <B>Citations.</B> |
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| 101 | The appropriate citations to be used for GSAS and EXPGUI are: |
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| 102 | <UL> |
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| 103 | <LI> |
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| 104 | A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)", |
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| 105 | Los Alamos National Laboratory Report LAUR 86-748 (2000). |
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| 106 | <A HREF="ftp://ftp.lanl.gov/public/gsas/manual/GSASManual.pdf"> |
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| 107 | [link to PDF file at Los Alamos ftp server] |
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| 108 | </A> |
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| 109 | <LI> |
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| 110 | B. H. Toby, <i>EXPGUI</i>, a graphical user interface for <i>GSAS</i>, |
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| 111 | <i>J. Appl. Cryst.</i> <b>34</b>, 210-213 (2001). |
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| 112 | <A HREF="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf"> |
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| 113 | [link to PDF file] |
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| 114 | </A> |
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| 115 | </UL> |
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| 116 | <P> |
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| [202] | 117 | <hr> |
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| [24] | 118 | |
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| [202] | 119 | <h2>A. Experiment file editing</h2> |
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| [24] | 120 | <P> |
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| [291] | 121 | <DL><DL> |
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| 122 | When an experiment (.EXP) file is read, a copy is made in local |
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| [364] | 123 | computer memory. In most cases, values are changed in this |
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| 124 | "in memory" copy of the experiment file |
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| 125 | as this information is changed by the user on the screen. |
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| 126 | <img SRC="rederror.gif" align=LEFT BORDER=3 alt="EXPGUI Screen snapshot"> |
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| 127 | <IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!"> |
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| 128 | If there is an error in the typed value, (for example if "1..0" is typed, or |
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| 129 | "1.5" is typed where an integer is expected), these values are |
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| 130 | not saved. In this case, the text is turned red, to indicate |
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| 131 | that an error is present, as shown in the figure to the left, where "90.000x" |
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| 132 | has been entered for alpha. |
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| 133 | The edited version of the experiment file is written back out to |
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| 134 | disk when the "File/Save" or "File/Save as" |
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| 135 | <A Href="expguic.html#1">menu bar options</A> |
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| 136 | are used. The File/Save operation is done automatically before any GSAS |
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| 137 | programs, such as GENLES or EXPEDT, are run. |
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| 138 | <P> |
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| [291] | 139 | |
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| [364] | 140 | Since the GSAS experiment file is quite complex, |
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| 141 | values are grouped together by function, approximately |
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| 142 | following the outline of the EXPEDT program. |
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| 143 | Each set of values is given a |
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| 144 | "tabbed pane" on a window that has the appearance of a notebook (see below). |
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| [24] | 145 | <center><B> |
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| [202] | 146 | <br>The notebook pane tabs. |
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| [291] | 147 | <br><img SRC="panebar1.gif" BORDER=3 alt="EXPGUI Screen snapshot"> |
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| [24] | 148 | </center></B> |
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| [364] | 149 | In some cases, where values are |
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| [436] | 150 | too numerous or complex to fit onto the notebook pane, one or more buttons |
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| [364] | 151 | may be present on a pane that will create a separate window, |
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| 152 | where the associated values can be modified. |
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| 153 | These values are not recorded in the |
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| 154 | "in memory" copy of the experiment file unless the "Save" button on this window |
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| 155 | is pressed. If "Cancel" is pressed, no changes are made. |
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| 156 | Each notebook pane is listed below with a link to the web page documenting |
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| 157 | that pane. |
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| [202] | 158 | |
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| [226] | 159 | <A Href="expgui1.html"> |
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| [202] | 160 | <h3>A.1 Least Squares (LS) Controls Pane</h3> |
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| [226] | 161 | </A><A Href="expgui2.html"> |
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| [202] | 162 | <h3>A.2 Phase Pane</h3> |
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| [226] | 163 | </A><A Href="expgui3.html"> |
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| [202] | 164 | <h3>A.3 Histogram pane</h3> |
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| [226] | 165 | </A><A Href="expgui4.html"> |
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| [202] | 166 | <h3>A.4 Scaling pane</h3> |
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| [226] | 167 | </A><A Href="expgui5.html"> |
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| [202] | 168 | <h3>A.5 Profile pane</h3> |
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| [226] | 169 | </A><A Href="expgui6.html"> |
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| [202] | 170 | <h3>A.6 Constraints pane</h3> |
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| [226] | 171 | </A><A Href="expgui7.html"> |
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| [291] | 172 | <h3>A.7 Preferential Orientation Pane</h3> |
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| [226] | 173 | </A> |
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| [291] | 174 | <br clear=all> |
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| 175 | </DL></DL> |
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| [202] | 176 | <h2>B. Shortcuts</h2></a> |
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| [24] | 177 | <a name="multiplehistogram"> |
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| [202] | 178 | <h3>B.1 Multiple Histogram Selection</h3></a> |
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| [24] | 179 | <DL><DL> |
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| 180 | This mode allows parameters to be changed for groups of |
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| 181 | histograms. |
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| 182 | When the "Multiple Histogram Selection" mode is off, |
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| 183 | it is possible to modify parameters |
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| 184 | and refinement flags for only a single histogram, but |
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| 185 | the other settings allow groups of histograms |
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| 186 | to be selected and modified. |
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| 187 | <A href="#mouseactions">(see Mouse Actions)</A>. |
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| [226] | 188 | <P> |
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| [24] | 189 | It does not make sense, however, to globally modify |
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| 190 | instrument-related parameters and flags for different |
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| 191 | histogram types. |
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| 192 | So global actions can be limited to a single class |
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| 193 | of histogram types (e.g. TOF, CW Neutron,...), which |
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| 194 | allows these parameters to be set for groups of |
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| 195 | similar histograms. Thus, if this mode is set to "All" |
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| [202] | 196 | the Histogram and Profile panes are disabled. |
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| [24] | 197 | <P> |
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| 198 | The setting for "Multiple Histogram Selection" mode is |
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| [226] | 199 | displayed above each histogram selection box and is |
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| [24] | 200 | selected using the "Multiple Hist. Selection" item on the |
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| [226] | 201 | Options menu to create a submenu or by clicking on the display. |
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| 202 | Note that another option in this "Multiple Hist. Selection" |
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| 203 | submenu is an option "Group Phases Together" that controls how |
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| 204 | EXPGUI treats phases having |
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| 205 | the same profile type that is used when multiple histograms are selected. If |
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| [115] | 206 | the "Group Phases Together" option is on, then the refinement flags for |
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| 207 | all phases with the same histogram types are grouped together, when possible. |
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| 208 | If this option is off, phases are treated separately. |
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| [291] | 209 | <IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!"> |
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| [226] | 210 | If the left mouse button is used to click on the selection mode display, |
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| 211 | the mode is cycled between the available modes. If the right mouse |
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| 212 | button is used, the mode is reset, to disable multiple histogram selection. |
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| [24] | 213 | <p> |
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| 214 | <a name="mouseactions"> |
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| 215 | </DL></DL> |
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| [202] | 216 | <h3>B.2 Mouse Actions</h3></a> |
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| [24] | 217 | <DL><DL> |
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| 218 | A range of atoms or (in multiple selection mode) histograms may be |
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| 219 | selected by dragging (holding down) the left mouse button. It is also |
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| 220 | possible to select a range by using the Shift key with the left mouse |
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| 221 | button. To select or deselect individual entries, use the Control key |
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| [96] | 222 | with the left mouse button. Pressing the right mouse button selects all |
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| 223 | entries in a list. |
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| [24] | 224 | </DL></DL> |
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| 225 | |
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| [202] | 226 | <h2>C. Menu Commands and Programs</h2> |
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| 227 | <p> |
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| 228 | GSAS programs are invoked either through use of the menu bar |
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| 229 | <center><B> |
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| 230 | <br>The menu bar. |
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| [291] | 231 | <br><img SRC="menubar.gif" BORDER=3 alt="EXPGUI Screen snapshot"> |
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| [202] | 232 | </center></B> |
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| 233 | or by "pressing" a button on the button bar. The button bar |
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| 234 | simply provides an easy way to access commonly used |
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| 235 | actions on the menu bar. Users can |
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| 236 | <A HREF="expgui_cfg.html"> |
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| 237 | configure the menu bar</A> to include their own preferred actions and, with |
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| 238 | some knowledge of the program and Tcl/Tk, |
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| 239 | add their own commands to the menu bar or button bar. |
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| 240 | |
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| 241 | <center><B> |
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| 242 | <br>The button bar. |
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| [291] | 243 | <br><img SRC="buttonbar.gif" BORDER=3 alt="EXPGUI Screen snapshot"> |
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| [202] | 244 | </center></B> |
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| 245 | |
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| [364] | 246 | <h3>Invoking of GSAS programs</h3> |
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| 247 | When GSAS programs are invoked, in most cases EXPGUI is suspended while |
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| 248 | the GSAS program is run in a terminal (or DOS) window. When the terminal |
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| 249 | window is closed, EXPGUI is restarted. If desired (see the |
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| 250 | <A Href="expguic.html#Autoicon"> |
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| 251 | "Iconify during GSAS"</A> |
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| 252 | option) while this occurs, EXPGUI can be made into an icon |
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| 253 | to save screen space. |
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| 254 | <P> |
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| 255 | <img src="powpref4a.gif" align=left> |
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| 256 | Once the GSAS program has finished, if the program has modified |
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| 257 | the .EXP file, |
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| 258 | <a Href="expguierr.html#Overwrite"> |
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| 259 | "File has been modified..."</a>message box |
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| 260 | similar to the one to the left is displayed (also see the more complete |
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| 261 | discussion on the <a Href="expguierr.html#Overwrite">messages page</A>. |
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| 262 | Note that this message can be avoided if the |
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| 263 | <A Href="expguic.html#Autoupdate"> |
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| 264 | "Autoload EXP"</A> |
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| 265 | option is used. |
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| 266 | <BR clear=all> |
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| 267 | <P> |
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| 268 | Note that in both Windows-95 and Windows-NT, a file named <tt>EXPGUI.LCK</tt> |
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| 269 | is created while the GSAS program runs. The presence of this file is used |
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| 270 | to suspend the LIVEPLOT program, since LIVEPLOT has sometimes crashed |
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| 271 | when run at the same time as GENLES (no such problem has been seen in Unix). |
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| 272 | This file is deleted when the GSAS program completes. |
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| 273 | <P> |
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| 274 | <img src="lock.gif" align=left> |
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| 275 | In Windows-9x, the <a Href="expgui_Win_readme.html#Winexec">Winexec</a> |
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| 276 | package is used to execute a command that creates a DOS window. |
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| 277 | The GSAS programs are then run by a batch file in this DOS window. |
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| 278 | Due to limitations in Tcl/Tk & Windows, the DOS window runs independently |
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| 279 | of EXPGUI, so the lock file (<tt>EXPGUI.LCK</tt>) is also used to suspend |
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| 280 | EXPGUI. While EXPGUI is waiting, the |
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| 281 | <a Href="expguierr.html#lock"> |
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| 282 | Please wait... |
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| 283 | </a> |
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| 284 | window shown to the left is displayed. When the GSAS program completes, the |
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| 285 | lock file is deleted, the window automatically disappears and EXPGUI resumes. |
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| 286 | Should a problem arise where the file is not deleted, EXPGUI can be resumed by |
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| 287 | pressing the "Continue" button. |
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| 288 | |
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| 289 | <BR clear=all> |
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| 290 | <h3>GSAS menus</h3> |
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| 291 | |
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| [226] | 292 | A description of the EXPGUI menus follows. Use the links to obtain |
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| 293 | more information, including a very |
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| [24] | 294 | brief description of the function of each menu option. |
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| 295 | Note that an option may appear under more than one menu. |
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| [226] | 296 | |
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| 297 | <DL><DL> |
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| 298 | |
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| 299 | <A Href="expguic.html#1"> |
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| [202] | 300 | <H3>C.1 File Menu</H3> |
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| [226] | 301 | </A> |
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| [24] | 302 | <DL><DL> |
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| 303 | The options on the File menu as is the custom contains the commands |
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| 304 | for reading and writing experiment files, as well as starting |
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| 305 | and ending the program. |
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| 306 | </DL></DL> |
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| 307 | |
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| [226] | 308 | <A Href="expguic.html#2"> |
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| [202] | 309 | <h3>C.2 Options Menu</h3> |
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| [226] | 310 | </A> |
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| [24] | 311 | <DL><DL> |
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| 312 | This menu contains options that determine how EXPGUI runs. |
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| 313 | </DL></DL> |
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| 314 | |
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| [226] | 315 | <A Href="expguic.html#3"> |
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| [202] | 316 | <h3>C.3 Powder Menu</h3> |
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| [226] | 317 | </A> |
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| [24] | 318 | <DL><DL> |
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| 319 | This menu contains links to GSAS programs used for powder diffraction |
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| 320 | analysis. |
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| 321 | </DL></DL> |
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| 322 | |
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| [226] | 323 | <A Href="expguic.html#4"> |
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| [202] | 324 | <h3>C.4 Single Crystal Menu</h3> |
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| [226] | 325 | </A> |
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| [24] | 326 | <DL><DL> |
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| 327 | This menu contains links to GSAS programs used for |
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| [226] | 328 | single-crystal diffraction analysis. |
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| [24] | 329 | </DL></DL> |
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| 330 | |
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| [226] | 331 | <A Href="expguic.html#5"> |
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| [202] | 332 | <h3>C.5 Graphics Menu</h3> |
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| [226] | 333 | </A> |
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| [24] | 334 | <DL><DL> |
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| 335 | This menu contains links to several GSAS and |
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| [408] | 336 | two non-GSAS (LIVEPLOT and WIDPLT) |
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| [24] | 337 | programs used for graphical display of data and results. |
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| 338 | </DL></DL> |
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| 339 | |
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| [226] | 340 | <A Href="expguic.html#6"> |
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| [202] | 341 | <h3>C.6 Results Menu</h3> |
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| [226] | 342 | </A> |
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| [24] | 343 | <DL><DL> |
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| 344 | This menu contains links to several GSAS and |
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| [436] | 345 | one non-GSAS (LSTVIEW) |
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| [24] | 346 | programs used for analysis of results. |
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| 347 | </DL></DL> |
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| 348 | |
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| [226] | 349 | <A Href="expguic.html#7"> |
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| [202] | 350 | <h3>C.7 Calculations Menu</h3> |
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| [226] | 351 | </A> |
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| [24] | 352 | <DL><DL> |
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| 353 | This menu contains programs for useful crystallographic computations. |
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| 354 | </DL></DL> |
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| 355 | |
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| [226] | 356 | <A Href="expguic.html#8"> |
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| [202] | 357 | <h3>C.8 Import/Export Menu</h3> |
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| [226] | 358 | </A> |
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| [24] | 359 | <DL><DL> |
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| 360 | This menu contains utilities for importing information into GSAS and |
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| 361 | exporting. |
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| 362 | </DL></DL> |
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| [226] | 363 | </DL></DL> |
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| [26] | 364 | |
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| [202] | 365 | <h2>D. EXPGUI Utility Programs</h2></a> |
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| [329] | 366 | |
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| 367 | <br clear=all> |
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| [364] | 368 | <H3>D.1 LSTVIEW</H3> |
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| [329] | 369 | |
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| [26] | 370 | <DL><DL> |
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| [436] | 371 | LSTVIEW is used to browse through the GSAS output listing. It is |
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| [26] | 372 | invoked by the "lstview" command in the GUI. |
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| [291] | 373 | <CENTER><IMG SRC="textview.gif" alt="EXPGUI Screen snapshot"></CENTER> |
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| [329] | 374 | </DL></DL> |
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| [26] | 375 | |
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| [329] | 376 | <br clear=all> |
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| [364] | 377 | <H3>D.2 LIVEPLOT</H3> |
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| [329] | 378 | <DL><DL> |
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| [408] | 379 | LIVEPLOT shows the observed, calculated and difference plots for powder |
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| [26] | 380 | refinements. The plot is updated as the refinement progresses. The mouse can |
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| 381 | be used to zoom in on sections of the plot. |
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| [436] | 382 | LIVEPLOT uses the <A href="#blt">BLT</A> graphics package. |
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| [291] | 383 | <CENTER><IMG SRC="liveplot.gif" alt="EXPGUI Screen snapshot"></CENTER> |
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| 384 | <IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!"> |
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| [26] | 385 | LIVEPLOT can now be enhanced to superimpose peak locations for |
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| 386 | input unit cells or peaks from JCPDS/ICDD entries. |
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| [408] | 387 | See the <A HREF="liveplot.html#customize"> |
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| [26] | 388 | LIVEPLOT customization information</A> |
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| [37] | 389 | or read file <tt>expgui_cfg.html</tt> in the <tt>gsas/tcl/doc</tt> directory. |
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| [66] | 390 | <P> |
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| [329] | 391 | </DL></DL> |
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| [26] | 392 | |
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| [329] | 393 | <br clear=all> |
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| [364] | 394 | <H3>D.3 WIDPLT</H3> |
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| [329] | 395 | <DL><DL> |
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| 396 | WIDPLT can be used to plot the actual peak widths generated by the profile |
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| [148] | 397 | parameters used in GSAS. |
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| 398 | It is possible to define reference curves |
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| 399 | that are loaded automatically. |
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| 400 | WIDPLT uses the <A href="#blt">BLT</A> graphics package. |
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| [291] | 401 | <CENTER><IMG SRC="widplt.gif" alt="EXPGUI Screen snapshot"></CENTER> |
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| [26] | 402 | </DL></DL> |
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| 403 | |
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| [329] | 404 | <br clear=all> |
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| 405 | <a name="ConvertUnix"></a> |
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| [408] | 406 | <a name="ConvertWin"></a> |
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| [364] | 407 | <h3>D.4 File Conversions</h3> |
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| [329] | 408 | <DL><DL> |
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| 409 | <P> |
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| [408] | 410 | GSAS data, experiment and instrument parameter files are |
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| [329] | 411 | expected to have a format with exactly 80 characters per line followed |
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| [408] | 412 | by a carriage return and then a linefeed (82 characters total per line). |
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| 413 | Files in this format can be read in "Direct Access" mode. |
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| 414 | Recent versions of GSAS will attempt to detect and repair files that |
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| 415 | are not in this format, but if the file is incorrectly formatted and |
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| 416 | by chance the length of the file is divisible by 82, the problem in the |
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| 417 | file format will not be detected. |
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| 418 | The Convert menu |
|---|
| 419 | in can be used to convert files into the correct format. |
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| 420 | The original version of the |
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| [329] | 421 | file is retained and renamed. |
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| 422 | <P> |
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| 423 | </DL></DL> |
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| 424 | |
|---|
| 425 | <br clear=all> |
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| 426 | <a name="Composition"></a> |
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| [364] | 427 | <h3>D.5 Compute Composition</h3> |
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| [329] | 428 | <DL><DL> |
|---|
| 429 | The composition box shows the unit cell and asymmetric unit composition |
|---|
| 430 | for all phases in a material. Site multiplicities and occupancies are |
|---|
| 431 | taken into account. |
|---|
| 432 | </DL></DL> |
|---|
| 433 | |
|---|
| 434 | <br clear=all> |
|---|
| 435 | <a name="ExportMSI"></a> |
|---|
| [364] | 436 | <h3>D.6 Export coordinates in MSI .xtl format</h3> |
|---|
| [329] | 437 | <DL><DL> |
|---|
| 438 | The Export/exp2xtl routine writes a .xtl file, as is used in Insight-II and |
|---|
| [436] | 439 | Cerius2 (Molecular Simulations, Inc.). Note that space groups are not named |
|---|
| [329] | 440 | exactly the same in the two programs and the origin may need to be specified |
|---|
| [436] | 441 | as "origin 2", for space groups where the center of symmetry is not at the |
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| [329] | 442 | origin. It is up to the user to get things right. |
|---|
| 443 | </DL></DL> |
|---|
| 444 | |
|---|
| 445 | <br clear=all> |
|---|
| 446 | <a name="DeleteHistoryRecords"></a> |
|---|
| [364] | 447 | <h3>D.7 Delete History Records</h3> |
|---|
| [329] | 448 | <DL><DL> |
|---|
| 449 | Every time a GSAS program (including EXPGUI) is run, an entry is added to |
|---|
| 450 | the "history records" in the .EXP file. After 999 entries have been written, |
|---|
| 451 | no more can be added to the file. Further, reading large numbers of history |
|---|
| 452 | records can slow the GSAS programs |
|---|
| 453 | (this is less of a problem on faster computers). For these reasons, it may be |
|---|
| 454 | a good idea to prune the older history records from the file. If more than 100 |
|---|
| 455 | history records are found in an experiment file, EXPGUI suggests that the |
|---|
| 456 | older history entries be deleted. Alternately the File/EraseHistory command |
|---|
| 457 | can be used to invoke the this option. |
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| 458 | <P> |
|---|
| 459 | On the dialog the number of history records to be retained is specified. |
|---|
| 460 | Also, after records have been deleted, the remaining records can be renumbered |
|---|
| 461 | starting with 1, so that the 999 record limit is not reached. |
|---|
| 462 | </DL></DL> |
|---|
| 463 | |
|---|
| [364] | 464 | <A name=tcltk> |
|---|
| 465 | <H2> |
|---|
| 466 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
|---|
| 467 | Tcl/Tk</A></H2> |
|---|
| 468 | The |
|---|
| 469 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
|---|
| 470 | Tcl/Tk program</A> is a platform-independent scripting language that is |
|---|
| 471 | used to implement most of EXPGUI. This software is available for free |
|---|
| 472 | and must be loaded in order to use EXPGUI. See the |
|---|
| 473 | installation notes for |
|---|
| 474 | <A HREF="expgui_Win_readme.html">Windows</A>, |
|---|
| 475 | and for |
|---|
| 476 | <A HREF="expgui_Unix_readme.html">UNIX</A> for information on how to do this. |
|---|
| 477 | While learning Tcl/Tk is a great thing to do, it is not a requirement |
|---|
| 478 | for using or installing EXPGUI. |
|---|
| 479 | |
|---|
| 480 | <A name=winexec> |
|---|
| 481 | <H3> |
|---|
| 482 | WINEXEC</H3> |
|---|
| 483 | <UL> |
|---|
| 484 | The WINEXEC package is needed under Windows-95 and its offspring |
|---|
| 485 | (-98 and -ME). See the <A HREF="expgui_Win_readme.html">Windows installation |
|---|
| 486 | notes</A> for more details. |
|---|
| 487 | </UL> |
|---|
| 488 | |
|---|
| [148] | 489 | <A name=blt> |
|---|
| [364] | 490 | <H3> |
|---|
| 491 | BLT</H3> |
|---|
| 492 | <UL> |
|---|
| [148] | 493 | The BLT graphics package is used by the WIDPLT and LIVEPLOT routines. If the |
|---|
| [364] | 494 | package can not be found these routines, an error message, |
|---|
| 495 | "Error -- Unable to load the BLT package", will be displayed. It is also |
|---|
| 496 | possible for the package to be installed, but not configured properly. |
|---|
| 497 | If this is the case, a message, |
|---|
| 498 | "BLT Setup Error: could not access a Blt_ routine...", will be displayed. |
|---|
| 499 | This is most common in UNIX and is discussed further in the |
|---|
| 500 | <A HREF="expgui_Unix_readme.html">UNIX installation notes</A>. Also see |
|---|
| [148] | 501 | <A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
|---|
| 502 | http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html |
|---|
| 503 | </A> for more information on installation of BLT. |
|---|
| [364] | 504 | </UL> |
|---|
| [148] | 505 | |
|---|
| 506 | <H2> |
|---|
| [436] | 507 | Acknowledgments</H2> |
|---|
| [66] | 508 | Praise to Larson and |
|---|
| [103] | 509 | <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm"> |
|---|
| 510 | Von Dreele</A> for GSAS, <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.scriptics.com/">Ousterhout</A> |
|---|
| [37] | 511 | for Tcl/Tk, |
|---|
| [103] | 512 | Przemek Klosowski</A> |
|---|
| [37] | 513 | for convincing me to learn Tcl/Tk |
|---|
| [202] | 514 | and Jonathan Wasserman for helping get this project started. |
|---|
| [364] | 515 | Thanks also to |
|---|
| 516 | Pamela Whitfield of the NRC (Canada) for writing large |
|---|
| 517 | sections of the |
|---|
| 518 | <A Href="expgui7.html">Preferential Orientation Pane</A> |
|---|
| 519 | and the |
|---|
| 520 | <A Href="expgui6.html">Profile Constraints pane</A> |
|---|
| 521 | code. |
|---|
| [202] | 522 | <P> |
|---|
| [148] | 523 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html"> |
|---|
| 524 | GSAS</A> |
|---|
| 525 | is written by Allen C. Larson and <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm"> |
|---|
| [66] | 526 | Robert B. Von Dreele</A>, MS-H805, |
|---|
| [26] | 527 | Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions |
|---|
| 528 | or kudos concerning GSAS should be sent to Robert B. Von Dreele at |
|---|
| 529 | <A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A> |
|---|
| [202] | 530 | EXPGUI is written by Brian H. Toby of the NIST Center for Neutron Research, |
|---|
| 531 | <A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A> |
|---|
| 532 | with help from Jonathan Wasserman. |
|---|
| 533 | |
|---|
| 534 | <P>GSAS is Copyright, 1984-2000, by |
|---|
| 535 | the Regents of the University of California. |
|---|
| [26] | 536 | The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36) |
|---|
| 537 | by the Los Alamos National Laboratory, which is operated by the University |
|---|
| 538 | of California for the U.S. Department of Energy. The U.S. Government is |
|---|
| 539 | licensed to use, reproduce, and distribute this software. Permission is |
|---|
| 540 | granted to the public to copy and use this software without charge, provided |
|---|
| 541 | that this notice and any statement of authorship are reproduced on all |
|---|
| 542 | copies. Neither the Government nor the University makes any warranty, express |
|---|
| 543 | or implied, or assumes any liability or responsibility for the use of this |
|---|
| 544 | software. |
|---|
| 545 | |
|---|
| [364] | 546 | <P>The author of EXPGUI is a U.S. Government employee which means that |
|---|
| 547 | EXPGUI is not subject to copyright. Have fun with it. Modify it. Please write |
|---|
| [226] | 548 | new sections and make them available to the rest of the world. |
|---|
| [26] | 549 | |
|---|
| 550 | <p>Neither the U.S. Government nor any author makes any warranty, |
|---|
| [24] | 551 | expressed or implied, or assumes any liability or responsibility |
|---|
| 552 | for the use of this information or the software described |
|---|
| [364] | 553 | here. Brand names cited herein are used for |
|---|
| [436] | 554 | identification purposes and do not constitute an endorsement by NIST. |
|---|
| [26] | 555 | |
|---|
| [408] | 556 | <p><hr><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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| [24] | 557 | <br> |
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| 558 | $Revision: 436 $ $Date: 2009-12-04 23:06:08 +0000 (Fri, 04 Dec 2009) $ |
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| 559 | </body> |
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| 560 | </html> |
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