| [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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| 21 | <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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| 30 | EXPGUI is a graphical interface for the |
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| 31 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html"> |
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| 32 | GSAS</A> package. |
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| 33 | It allows two types of actions: |
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| 34 | the different |
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| 35 | GSAS</A> |
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| 36 | programs such as EXPEDT, GENLES, FOURIER,... |
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| 37 | can be run from a menu or by pressing buttons, |
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| [24] | 38 | and it can be used to directly modify the GSAS |
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| 39 | experiment file without using EXPEDT. |
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| [148] | 40 | This document describes the functions in EXPGUI. |
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| 41 | Note that pictures on this page are not updated as frequently as the |
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| 42 | text. |
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| [96] | 43 | |
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| 44 | <p> |
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| [148] | 45 | GSAS programs are invoked either through use of the menu bar |
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| [24] | 46 | <center><B> |
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| 47 | <br>The menu bar. |
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| 48 | <br><img SRC="menubar.gif" BORDER=3 > |
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| 49 | </center></B> |
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| 50 | or by "pressing" a button on the button bar. The button bar |
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| 51 | simply provides an easy way to access commonly used |
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| [148] | 52 | actions on the menu bar. Users can |
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| 53 | <A HREF="expgui_cfg.html"> |
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| 54 | configure the menu bar</A> to include their own preferred actions and, with |
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| [24] | 55 | some knowledge of the program and Tcl/Tk, |
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| 56 | add their own commands to the menu bar or button bar. |
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| 57 | |
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| 58 | <center><B> |
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| 59 | <br>The button bar. |
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| 60 | <br><img SRC="buttonbar.gif" BORDER=3 > |
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| 61 | </center></B> |
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| 62 | |
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| 63 | <P> |
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| 64 | Different sections of the .EXP file can be edited by selecting different |
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| [148] | 65 | panels or pages from the tabbed list. |
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| [24] | 66 | <center><B> |
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| [148] | 67 | <br>The notebook panel tabs. |
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| [24] | 68 | <br><img SRC="panebar1.gif" BORDER=3 > |
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| 69 | </center></B> |
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| 70 | <P> |
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| 71 | This documentation will describe the different actions that |
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| 72 | can be accomplished with the different panels and the |
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| [37] | 73 | contents of the menus. Other documents contain: |
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| [103] | 74 | <a name="installation"></A> |
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| [96] | 75 | <A HREF="expgui_Win_readme.html"> |
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| [37] | 76 | Installation notes for Windows</A>, |
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| [96] | 77 | <A HREF="expgui_Unix_readme.html"> |
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| [37] | 78 | Installation notes for UNIX</A> and |
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| [96] | 79 | <A HREF="expgui_cfg.html"> |
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| [37] | 80 | Customization notes</A>. |
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| [24] | 81 | <hr> |
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| 82 | |
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| 83 | <h2>1. LS Controls panel</h2> |
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| 84 | <DL><DL> |
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| 85 | <p>The LS Controls panel shows information about the |
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| 86 | current experiment, typically found in the EXPEDT "Least |
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| 87 | Squares Controls" options. |
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| 88 | <P> |
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| 89 | Note that the order that histograms appear in this |
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| 90 | panel is determined by the "Sort histograms by" option in |
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| 91 | the Options Menu. |
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| 92 | <img SRC="1.gif" align=TEXTTOP> |
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| 93 | </DL></DL> |
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| 94 | <P> |
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| 95 | <h2>2. Phase panel</h2> |
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| 96 | <DL><DL> |
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| 97 | The phase panel is used to edit information |
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| 98 | about the phase or phases found in the experiment |
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| 99 | file. The cell and atomic damping and refinement |
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| 100 | flags can be changed here. Note that if a |
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| 101 | single atom is selected using the mouse, the information |
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| 102 | for that atom can be edited. If a group of atoms is |
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| 103 | selected |
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| 104 | <A href="#mouseactions">(see Mouse Actions)</A> |
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| 105 | the damping and refinement flags |
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| 106 | for all the selected atom can be changed at one time. |
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| 107 | <P> |
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| [96] | 108 | If the EXPTOOL program |
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| 109 | <A href="#installation">(see the installation instructions)</A> |
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| 110 | is installed, buttons for adding phases and atoms will |
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| [108] | 111 | appear on this panel, as seen below. If the |
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| [96] | 112 | program is not properly installed, no errors occur, but the buttons |
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| 113 | do not appear. |
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| 114 | <P> |
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| [24] | 115 | Note that the order that atoms appear in this panel is |
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| 116 | determined by the "Sort Atoms by" option in the Options |
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| 117 | Menu. |
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| 118 | <img SRC="2.gif" align=TEXTTOP> |
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| 119 | </DL></DL> |
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| 120 | |
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| 121 | <h2>3. Histogram panel</h2> |
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| 122 | <DL><DL> |
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| 123 | The histogram panel is used to edit background |
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| 124 | and diffractometer constants for a histogram, as well as |
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| 125 | set damping and refinement flags for these parameters. |
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| 126 | <P> |
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| 127 | If |
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| 128 | <A href="#multiplehistogram"> |
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| 129 | "Multiple Histogram Selection" mode</A> is set to "All", |
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| 130 | this panel is disabled. For other settings of this mode, |
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| 131 | groups of histograms can be selected and modified |
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| 132 | collectively. |
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| 133 | <P> |
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| [96] | 134 | If the EXPTOOL program |
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| 135 | <A href="#installation">(see the installation instructions)</A> |
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| 136 | is installed, a button for adding histograms will |
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| [108] | 137 | appear on the bottom right on this panel, as seen below. If the |
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| [96] | 138 | program is not properly installed, no errors occur, but the button |
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| 139 | does not appear. |
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| 140 | <P> |
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| [24] | 141 | Note that the order that histograms appear in this |
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| 142 | panel is determined by the "Sort histograms by" option in |
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| 143 | the Options Menu. |
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| 144 | <img SRC="3.gif" align=TEXTTOP> |
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| 145 | </DL></DL> |
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| 146 | |
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| 147 | <h2>4. Scaling panel</h2> |
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| 148 | <DL><DL> |
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| 149 | The Scaling panel is used to edit the scale factor for a |
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| 150 | histogram as well as the phase fractions for each phase |
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| 151 | present in that histogram. Damping and refinement flags |
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| 152 | can also be set here. |
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| 153 | <P> |
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| 154 | If |
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| 155 | <A href="#multiplehistogram"> |
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| 156 | "Multiple Histogram Selection" mode</A> is set to |
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| 157 | any value other than "Off," |
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| 158 | groups of histograms can be selected and modified |
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| 159 | collectively. |
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| 160 | <P> |
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| 161 | Note that the order that histograms appear in this |
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| 162 | panel is determined by the "Sort histograms by" option in |
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| 163 | the Options Menu. |
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| 164 | <img SRC="4.gif" align=TEXTTOP> |
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| 165 | </DL></DL> |
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| 166 | |
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| 167 | <h2>5. Profile panel</h2> |
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| 168 | <DL><DL> |
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| 169 | The Profile panel is used to edit the profile values for |
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| 170 | each phase present in a histogram as well as set |
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| 171 | the refinement flags and a damping value for each phase. |
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| 172 | <P> |
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| 173 | If |
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| 174 | <A href="#multiplehistogram"> |
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| 175 | "Multiple Histogram Selection" mode</A> is set to "All", |
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| 176 | this panel is disabled. For other settings of this mode, |
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| 177 | profile values and settings can be collectively |
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| 178 | modified for groups of histograms. |
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| 179 | <P> |
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| 180 | Note that the order that histograms appear in this |
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| 181 | panel is determined by the "Sort histograms by" option in |
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| 182 | the Options Menu. |
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| 183 | <img SRC="5.gif" align=TEXTTOP> |
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| 184 | </DL></DL> |
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| 185 | |
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| [148] | 186 | <h2>6. Constraints panel</h2> |
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| 187 | <DL><DL> |
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| 188 | GSAS offers two types of restraints that can be included in a model. |
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| 189 | So called "soft constraints" or "restraints" penalize the fit if |
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| 190 | aspects of a model (for example, bond lengths) differ from selected values. |
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| 191 | So called "hard constraints" reduce the actual number of |
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| 192 | parameters in a model, |
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| 193 | by grouping parameters so that a single shift (possibly scaled) is |
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| 194 | applied to each parameter in the group. |
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| 195 | The constraints panel is used to set these "hard constraints." |
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| 196 | At this time the only constraints that can be set in EXPGUI are on atomic |
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| 197 | parameters (others can be set in EXPEDT). |
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| 198 | <P> |
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| 199 | Note that these constraints are only applied to shifts, so that if two atoms |
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| 200 | are constrained so that the shift on their occupancy is the same, but |
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| 201 | the initial occupancies differ, the difference will be maintained as the |
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| 202 | values refine. |
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| 203 | <P> |
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| 204 | <H4>Atom Constraints</H3> |
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| 205 | The atom constraints editing page appears below. Note that constraints can |
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| 206 | be listed sorted by constraint number, phase number, lowest atom number or |
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| 207 | variable by clicking on the buttons at the top of the page. |
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| 208 | <P> |
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| 209 | To delete one or more constraints, click on the appropriate checkbuttons in the <B>Delete</B> column and the press the Delete button, below. |
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| 210 | <img SRC="mc.gif" align=TEXTTOP> |
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| 211 | Due to the way GSAS implements these constraints, a parameter can be included |
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| 212 | in only one constraint. Should one or more parameters be constrained twice, |
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| 213 | an error message is shown as shown below. |
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| 214 | Note that the constraint number is displayed as red, for constraints that |
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| 215 | have conflicts in the constraints editing page (see above.) |
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| 216 | <img SRC="mcerr.gif" align=TEXTTOP> |
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| 217 | <P> |
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| 218 | <img SRC="mcedit.gif" align=LEFT> |
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| 219 | <img SRC="mcvar.gif" align=RIGHT> |
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| 220 | When the edit button for a constraint is pressed, the constraint is |
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| 221 | opened for editing. Controls are available to select the phase, variable, |
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| 222 | multiplier and atom(s). Note that for atom selection, use of the control key |
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| 223 | and the left mouse button allow individual atoms to be selected or deselected. |
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| 224 | Shift and the left mouse button allow ranges of atoms to be selected and the |
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| 225 | right mouse button selects all atoms |
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| 226 | <A href="#mouseactions">(see Mouse Actions)</A>. |
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| 227 | <P> |
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| 228 | Note that it is inappropriate |
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| 229 | to constrain different types of parameters together, for example X and Uiso. |
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| 230 | The left-most variable button is the "master" which |
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| 231 | determines what variable are allowed in the |
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| 232 | other variable buttons. |
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| 233 | <P> |
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| 234 | When the "New Constraint" button is pressed, a blank constraint editing |
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| 235 | window is opened. Note that any variable to the right may then be selected, |
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| 236 | including two special codes, Uxx and XYZU. XYZU creates four constraints, |
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| 237 | requiring the shifts on x, y, z and Uiso to be the same for all the selected |
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| 238 | atoms. Uxx does the same for the six anisotropic displacement parameters. |
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| 239 | These special codes are valuable for atoms that share a site. |
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| 240 | <P> |
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| 241 | Note that only 100 parameters may be included in a constraint, |
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| 242 | with one exception. When shifts for Uiso for all atoms in a phase |
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| 243 | are constrained, this counts as a single parameter. If more than 100 |
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| 244 | parameters are entered for a constraint, an error message is shown. |
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| 245 | Up to 2000 atomic constraints may be entered. |
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| 246 | EXPGUI does not warn if you exceed this limit. |
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| 247 | </DL></DL> |
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| 248 | |
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| [24] | 249 | <a name="multiplehistogram"> |
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| [148] | 250 | <h2>7. Multiple Histogram Selection</h2></a> |
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| [24] | 251 | <DL><DL> |
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| 252 | This mode allows parameters to be changed for groups of |
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| 253 | histograms. |
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| 254 | When the "Multiple Histogram Selection" mode is off, |
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| 255 | it is possible to modify parameters |
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| 256 | and refinement flags for only a single histogram, but |
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| 257 | the other settings allow groups of histograms |
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| 258 | to be selected and modified. |
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| 259 | <A href="#mouseactions">(see Mouse Actions)</A>. |
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| 260 | |
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| 261 | It does not make sense, however, to globally modify |
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| 262 | instrument-related parameters and flags for different |
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| 263 | histogram types. |
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| 264 | So global actions can be limited to a single class |
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| 265 | of histogram types (e.g. TOF, CW Neutron,...), which |
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| 266 | allows these parameters to be set for groups of |
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| 267 | similar histograms. Thus, if this mode is set to "All" |
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| 268 | the Histogram and Profile panels are disabled. |
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| 269 | <P> |
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| 270 | The setting for "Multiple Histogram Selection" mode is |
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| 271 | selected using the "Multiple Hist. Selection" item on the |
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| [115] | 272 | Options menu to create a submenu. Also on this submenu is an option |
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| 273 | "Group Phases Together" that controls how EXPGUI treats phases having |
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| 274 | the same profile type when multiple histograms are selected. If |
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| 275 | the "Group Phases Together" option is on, then the refinement flags for |
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| 276 | all phases with the same histogram types are grouped together, when possible. |
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| 277 | If this option is off, phases are treated separately. |
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| [24] | 278 | <p> |
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| 279 | <a name="mouseactions"> |
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| 280 | </DL></DL> |
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| [148] | 281 | <h2>8. Mouse Actions</h2></a> |
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| [24] | 282 | <DL><DL> |
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| 283 | A range of atoms or (in multiple selection mode) histograms may be |
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| 284 | selected by dragging (holding down) the left mouse button. It is also |
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| 285 | possible to select a range by using the Shift key with the left mouse |
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| 286 | button. To select or deselect individual entries, use the Control key |
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| [96] | 287 | with the left mouse button. Pressing the right mouse button selects all |
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| 288 | entries in a list. |
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| [24] | 289 | </DL></DL> |
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| 290 | |
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| [148] | 291 | <h2>9. Menus</h2> |
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| [24] | 292 | A description of the EXPGUI menus follows along with a very |
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| 293 | brief description of the function of each menu option. |
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| 294 | Note that an option may appear under more than one menu. |
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| [148] | 295 | <H3>9.1 File Menu</H3> |
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| [24] | 296 | <DL><DL> |
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| 297 | The options on the File menu as is the custom contains the commands |
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| 298 | for reading and writing experiment files, as well as starting |
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| 299 | and ending the program. |
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| 300 | <DL> |
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| [37] | 301 | <DT>expnam<DD> |
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| [148] | 302 | Select an existing GSAS experiment to be used. If a name is entered |
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| 303 | that does not exists, it is possible to create a new |
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| [37] | 304 | experiment file from scratch. |
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| [148] | 305 | <DT>Save<DD>Saves modifications to the current experiment file to disk (shortcut Alt-S). |
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| [24] | 306 | <DT>Save As<DD>Saves modifications to the current experiment file to disk |
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| 307 | under a new file name |
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| 308 | <DT>Reread .EXP file<DD>Reread the last saved version of the experiment file from disk. |
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| [148] | 309 | <DT>EraseHistory<DD>Deletes old history records to speed reading of the .EXP file. |
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| [24] | 310 | <DT>convert<DD>Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse) |
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| [148] | 311 | <DT>exit<DD>Exit EXPGUI (shortcut Alt-X or ^C) |
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| [24] | 312 | </DL> |
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| 313 | <img SRC="m1.gif" BORDER=3 > |
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| 314 | </DL></DL> |
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| 315 | |
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| [148] | 316 | <h3>9.2 Options Menu</h3> |
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| [24] | 317 | <DL><DL> |
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| 318 | This menu contains options that determine how EXPGUI runs. |
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| 319 | <DL> |
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| 320 | <DT>archive EXP<DD>Toggles archiving of .EXP files. When on, files are |
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| 321 | saved prior to each save or run of expedt in a file named |
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| 322 | [expnam].EXP.xxx.gz where xxx = 000, 001 (UNIX) |
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| 323 | or in a file named [expnam].ZIP or [expnam].xxx (Windows) |
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| [148] | 324 | <DT>Use DISAGL Window<DD>When this option is set, results from DISAGL are |
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| 325 | shown in a separate window. When it is not set, the results are |
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| 326 | written in the .LST file. |
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| [24] | 327 | <DT>Sort atoms by<DD> Determines the order that atoms are displayed on the "Phase" page |
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| 328 | Atoms may be displayed sorted by atom number, atom type, |
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| 329 | or by x, y or z |
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| 330 | |
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| 331 | <DT>Sort histograms by<DD>Determines the order that histograms are displayed on the |
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| 332 | Histogram, Scaling and Profile pages |
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| 333 | |
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| 334 | Histograms may be sorted by histogram number, histogram type, |
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| 335 | original bank number, or diffraction angle/wavelength |
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| [115] | 336 | <DT><A href="#multiplehistogram">Multiple hist. selection</A><DD> |
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| 337 | When this mode is off, it is possible to modify parameters |
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| [24] | 338 | and refinement flags for only a single histogram. For other settings, |
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| 339 | it is possible to modify parameters and flags for groups of |
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| 340 | histograms (see help for Mouse actions). |
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| 341 | |
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| 342 | It does not make sense, however, to globally modify |
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| 343 | instrument-related parameters and flags for different histogram types. |
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| 344 | So global actions can be limited to a single class of histogram types |
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| 345 | (e.g. TOF, CW Neutron,...), which allows these parameters to be set |
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| 346 | for groups of similar histograms. Thus, if this mode is set to "All" |
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| 347 | the Histogram and Profile pages are disabled. |
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| 348 | <DT>Override backspace<DD>This option is available in UNIX only, as there are different |
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| 349 | ways that backspace can be implemented. When option is set |
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| 350 | as "On," the backspace key is overridden to send a "delete" |
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| 351 | character. If backspace does not work in a program such as |
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| 352 | EXPEDT, change try the other setting for this option. |
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| [96] | 353 | <DT>Autoupdate EXP<DD>Normally EXPGUI prompts before rereading the EXP |
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| 354 | file when GENLES, POWPREF,... are run (this is so that one can change |
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| 355 | the experiment file and rerun with the current input). If this option is |
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| [148] | 356 | set, the new file is automatically read without a prompt. |
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| 357 | This option is not available in Windows. |
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| [96] | 358 | |
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| [35] | 359 | <DT>SaveOptions<DD>Save the current values for "Override backspace", |
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| 360 | "Sort atoms by", "Sort histograms by" and "archive EXP" |
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| 361 | in file ~/.gsas_config (c:\.gsas_config on Windows). |
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| [24] | 362 | <DT>liveplot_options<DD>Used to set options for liveplot, |
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| 363 | for example, the histogram to be plotted |
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| 364 | </DL> |
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| [37] | 365 | <img SRC="m2.gif" BORDER=3> |
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| [24] | 366 | </DL></DL> |
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| 367 | |
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| [148] | 368 | <h3>9.3 Powder Menu</h3> |
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| [24] | 369 | <DL><DL> |
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| 370 | This menu contains links to GSAS programs used for powder diffraction |
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| 371 | analysis. |
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| 372 | <DL> |
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| [148] | 373 | <DT>expedt<DD>Run GSAS experiment editor (shortcut Alt-E) |
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| 374 | <DT>powpref<DD>Powder data preparation (shortcut Alt-P) |
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| 375 | <DT>genles<DD>Run GSAS experiment editor (shortcut Alt-G) |
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| [24] | 376 | <DT>powplot<DD>Display powder patterns |
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| 377 | <DT>rawplot<DD>Plot powder data |
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| 378 | <DT>fitspec<DD>Fit a TOF vanadium scattering spectrum |
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| 379 | <DT>tofnorm<DD>Normalize a TOF spectrum |
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| 380 | </DL> |
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| [37] | 381 | <img SRC="m3.gif" BORDER=3> |
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| [24] | 382 | </DL></DL> |
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| 383 | |
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| [148] | 384 | <h3>9.4 Single Crystal Menu</h3> |
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| [24] | 385 | <DL><DL> |
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| 386 | This menu contains links to GSAS programs used for |
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| 387 | single-rystal diffraction analysis. |
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| 388 | <DL> |
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| [148] | 389 | <DT>expedt<DD>Run GSAS experiment editor (shortcut Alt-E) |
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| 390 | <DT>genles<DD>Run GSAS experiment editor (shortcut Alt-G) |
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| [24] | 391 | <DT>scabs<DD>Single crystal absorption |
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| 392 | <DT>scmerge<DD>Sort and merge single crystal data |
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| 393 | <DT>sxtldata<DD>Prepare generic single crystal data |
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| 394 | </DL> |
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| [37] | 395 | <img SRC="m4.gif" BORDER=3> |
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| [24] | 396 | </DL></DL> |
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| 397 | |
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| [148] | 398 | <h3>9.5 Graphics Menu</h3> |
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| [24] | 399 | <DL><DL> |
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| 400 | This menu contains links to several GSAS and |
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| 401 | two non-GSAS (liveplot and widplt) |
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| 402 | programs used for graphical display of data and results. |
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| 403 | <DL> |
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| 404 | <DT>forplot<DD>Display Fourier maps (set Fourier options in EXPEDT |
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| 405 | and then compute with FOURIER |
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| 406 | <DT>polfplot<DD>Display polefigures |
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| 407 | <DT>powplot<DD>Display powder patterns |
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| 408 | <DT>ortep<DD>Draw crystal structure |
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| 409 | <DT>rawplot<DD>Plot powder data |
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| 410 | <DT>fourier<DD>Generate Fourier map |
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| 411 | <DT>forsrh<DD>Search Fourier map for peaks |
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| 412 | <DT>liveplot<DD>Create a plot of powder data |
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| 413 | with zooming, automatic update and other nice features. |
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| [96] | 414 | <DT>vrstplot<DD>Create a VRML 3-D file for viewing with 3rd party software |
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| [24] | 415 | <DT>widplt<DD>Displays the FWHM as a function of Q, 2Theta,... for UVWXY values input or read from an EXP file |
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| 416 | </DL> |
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| [37] | 417 | <img SRC="m5.gif" BORDER=3> |
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| [24] | 418 | </DL></DL> |
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| 419 | |
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| [148] | 420 | <h3>9.6 Results Menu</h3> |
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| [24] | 421 | <DL><DL> |
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| 422 | This menu contains links to several GSAS and |
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| 423 | one non-GSAS (lstview) |
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| 424 | programs used for analysis of results. |
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| 425 | <DL> |
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| 426 | <DT>bijcalc<DD>Thermal parameter analysis |
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| 427 | <DT>disagl<DD>Distance/angle calculations |
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| 428 | <DT>reflist<DD>List reflection data |
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| 429 | <DT>geometry<DD>Molecular geometry calculations |
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| 430 | <DT>hstdmp<DD>List powder histogram data |
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| 431 | <DT>istats<DD>HKL Intensity statistics |
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| 432 | <DT>rcalc<DD>Compute reflection resuduals |
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| [96] | 433 | <DT>composition<DD>Computes the chemical composition of a unit cell |
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| 434 | accounting for site multiplicies and occupancies |
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| [24] | 435 | <DT>lstview<DD>Create a box with scrollbars containing the current .LST file |
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| 436 | </DL> |
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| [37] | 437 | <img SRC="m6.gif" BORDER=3> |
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| [24] | 438 | </DL></DL> |
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| 439 | |
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| [148] | 440 | <h3>9.7 Calculations Menu</h3> |
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| [24] | 441 | <DL><DL> |
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| 442 | This menu contains programs for useful crystallographic computations. |
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| 443 | <DL> |
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| 444 | <DT>cllchg<DD>Transform unit cell |
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| 445 | <DT>fprime<DD>Compute f, f', f'' and mu/rho for an element for a range of x-ray wavelengths |
|---|
| 446 | <DT>rducll<DD>Unit cell reduction |
|---|
| 447 | <DT>spcgroup<DD>Space group symbol interpreter |
|---|
| 448 | <DT>unimol<DD>Unique molecule assembler |
|---|
| 449 | </DL> |
|---|
| [37] | 450 | <img SRC="m7.gif" BORDER=3> |
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| [24] | 451 | </DL></DL> |
|---|
| 452 | |
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| [148] | 453 | <h3>9.8 Import/Export Menu</h3> |
|---|
| [24] | 454 | <DL><DL> |
|---|
| 455 | This menu contains utilities for importing information into GSAS and |
|---|
| 456 | exporting. |
|---|
| 457 | <DL> |
|---|
| [96] | 458 | <DT>exp2xtl<DD>Prepare a .XTL format file of atomic positions. This |
|---|
| 459 | file is used in MSI software such as Cerius and InsightII. |
|---|
| [24] | 460 | <DT>gsas2cif<DD>Prepare IUCr crystallographic information (CIF) file |
|---|
| 461 | <DT>hklsort<DD>Prepare HKL tables |
|---|
| 462 | <DT>pubtable<DD>Prepare atom parameter tables |
|---|
| 463 | <DT>convert<DD>Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse) |
|---|
| 464 | <DT>cad4rd<DD>Prepare CAD4 single crystal data |
|---|
| 465 | <DT>dbwscnv<DD>Convert a powder diffraction data file from DBWS format |
|---|
| 466 | <DT>x17bcnv<DD>Convert an energy dispersive diffractogram data file from NSLS X17b |
|---|
| 467 | <DT>p3r3data<DD>Prepare Siemens/Brucker P3R3 single crystal data |
|---|
| 468 | <DT>sxtldata<DD>Prepare generic single crystal data |
|---|
| 469 | </DL> |
|---|
| [37] | 470 | <img SRC="m8.gif" BORDER=3> |
|---|
| [24] | 471 | </DL></DL> |
|---|
| [26] | 472 | |
|---|
| [148] | 473 | <h2>10. EXPGUI Utility Programs</h2></a> |
|---|
| [26] | 474 | <DL><DL> |
|---|
| 475 | <P><B>LSTVIEW</B> |
|---|
| 476 | |
|---|
| 477 | <P>lstview is used to browse through the GSAS output listing. It is |
|---|
| 478 | invoked by the "lstview" command in the GUI. |
|---|
| [96] | 479 | <CENTER><IMG SRC="textview.gif"></CENTER> |
|---|
| [26] | 480 | |
|---|
| 481 | |
|---|
| 482 | <P><B>LIVEPLOT</B> |
|---|
| 483 | |
|---|
| 484 | <P>liveplot shows the observed, calculated and difference plots for powder |
|---|
| 485 | refinements. The plot is updated as the refinement progresses. The mouse can |
|---|
| 486 | be used to zoom in on sections of the plot. |
|---|
| [148] | 487 | Liveplot uses the <A href="#blt">BLT</A> graphics package. |
|---|
| [96] | 488 | <CENTER><IMG SRC="liveplot.gif"></CENTER> |
|---|
| [26] | 489 | <IMG SRC="new.gif" HEIGHT=13 WIDTH=36> |
|---|
| 490 | LIVEPLOT can now be enhanced to superimpose peak locations for |
|---|
| 491 | input unit cells or peaks from JCPDS/ICDD entries. |
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| [96] | 492 | See the <A HREF="expgui_cfg.html#liveplot"> |
|---|
| [26] | 493 | LIVEPLOT customization information</A> |
|---|
| [37] | 494 | or read file <tt>expgui_cfg.html</tt> in the <tt>gsas/tcl/doc</tt> directory. |
|---|
| [66] | 495 | <P> |
|---|
| 496 | LIVEPLOT gets the current diffraction information by running the TCLDUMP program, if installed, or |
|---|
| 497 | HSTDUMP otherwise. The TCLDUMP program has been optimized for use with LIVEPLOT and offers a number of extra |
|---|
| 498 | options that are not available when HSTDUMP is used: plots can be displayed in the native units (2Theta/TOF/KeV), or |
|---|
| [154] | 499 | in d-space or Q; fixed plus fitted background curves are shown in green; if reflection tickmarks are displayed, <IMG SRC="new.gif" HEIGHT=13 WIDTH=36> |
|---|
| 500 | reflection tickmarks can be displayed by pressing "H" or "h" while the |
|---|
| 501 | mouse is near a reflection (holding the shift key while |
|---|
| 502 | pressing the left mouse button also works). |
|---|
| [66] | 503 | See the installation instructions for installing TCLDUMP. |
|---|
| [26] | 504 | <P><B>WIDPLT</B> |
|---|
| 505 | |
|---|
| [148] | 506 | <P>WIDPLT can be used to plot the actual peak widths generated by the profile |
|---|
| 507 | parameters used in GSAS. |
|---|
| 508 | It is possible to define reference curves |
|---|
| 509 | that are loaded automatically. |
|---|
| 510 | WIDPLT uses the <A href="#blt">BLT</A> graphics package. |
|---|
| [96] | 511 | <CENTER><IMG SRC="widplt.gif"></CENTER> |
|---|
| [26] | 512 | <BR> |
|---|
| 513 | </DL></DL> |
|---|
| 514 | |
|---|
| [148] | 515 | <A name=blt> |
|---|
| [26] | 516 | <H2> |
|---|
| [148] | 517 | BLT</H2> |
|---|
| 518 | The BLT graphics package is used by the WIDPLT and LIVEPLOT routines. If the |
|---|
| 519 | package can not be loaded these routines, an error message, |
|---|
| 520 | "Error -- Unable to load the BLT package", will be displayed. A frequent |
|---|
| 521 | problem is the package is installed, but not configured so that common |
|---|
| 522 | support routines are loaded automatically. If this is the case, |
|---|
| 523 | a message, "BLT Setup Error: could not access a Blt_ routine...", |
|---|
| 524 | will be displayed. |
|---|
| 525 | Please see |
|---|
| 526 | <A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
|---|
| 527 | http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html |
|---|
| 528 | </A> for more information on installation of BLT. |
|---|
| 529 | |
|---|
| 530 | <H2> |
|---|
| [26] | 531 | Acknowledgements</H2> |
|---|
| [66] | 532 | Praise to Larson and |
|---|
| [103] | 533 | <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm"> |
|---|
| 534 | Von Dreele</A> for GSAS, <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.scriptics.com/">Ousterhout</A> |
|---|
| [37] | 535 | for Tcl/Tk, |
|---|
| [103] | 536 | Przemek Klosowski</A> |
|---|
| [37] | 537 | for convincing me to learn Tcl/Tk |
|---|
| 538 | and Jonathan Wasserman for starting this project. |
|---|
| 539 | |
|---|
| [148] | 540 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html"> |
|---|
| 541 | GSAS</A> |
|---|
| 542 | 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] | 543 | Robert B. Von Dreele</A>, MS-H805, |
|---|
| [26] | 544 | Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions |
|---|
| 545 | or kudos concerning GSAS should be sent to Robert B. Von Dreele at |
|---|
| 546 | <A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A> |
|---|
| 547 | <P>GSAS is Copyright, 1984-1997, The Regents of the University of California. |
|---|
| 548 | The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36) |
|---|
| 549 | by the Los Alamos National Laboratory, which is operated by the University |
|---|
| 550 | of California for the U.S. Department of Energy. The U.S. Government is |
|---|
| 551 | licensed to use, reproduce, and distribute this software. Permission is |
|---|
| 552 | granted to the public to copy and use this software without charge, provided |
|---|
| 553 | that this notice and any statement of authorship are reproduced on all |
|---|
| 554 | copies. Neither the Government nor the University makes any warranty, express |
|---|
| 555 | or implied, or assumes any liability or responsibility for the use of this |
|---|
| 556 | software. |
|---|
| 557 | <P>EXPGUI is written by Brian H. Toby of the NIST Center for Neutron Research, |
|---|
| 558 | <A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A> |
|---|
| 559 | with help from Jonathan Wasserman. |
|---|
| 560 | |
|---|
| 561 | <P>EXPGUI is not subject to copyright. Have fun with it. |
|---|
| 562 | |
|---|
| 563 | <p>Neither the U.S. Government nor any author makes any warranty, |
|---|
| [24] | 564 | expressed or implied, or assumes any liability or responsibility |
|---|
| 565 | for the use of this information or the software described |
|---|
| 566 | here. Brand names cited here are used for |
|---|
| 567 | identification purposes and do not consitute an endorsement by NIST. |
|---|
| [26] | 568 | |
|---|
| [103] | 569 | <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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| [24] | 570 | <br> |
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| 571 | $Revision: 154 $ $Date: 2009-12-04 23:01:18 +0000 (Fri, 04 Dec 2009) $ |
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| 572 | </body> |
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| 573 | </html> |
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