| 1 | <HTML> |
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| 2 | <TITLE> |
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| 3 | Customizing EXPGUI and Associated Programs |
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| 4 | </TITLE> |
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| 5 | <HEAD> |
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| 6 | </HEAD> |
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| 7 | <BODY> |
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| 8 | |
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| 9 | <CENTER> |
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| 10 | <H2> |
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| 11 | Customizing EXPGUI and Associated Programs</H2></CENTER> |
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| 12 | |
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| 13 | The EXPGUI GSAS graphical user interface can be modified in many |
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| 14 | ways quite easily. |
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| 15 | This document describes how the GUI works and how to modify the menus without |
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| 16 | significant reprogramming. |
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| 17 | <P> |
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| 18 | <H3>EXPGUI</H3> |
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| 19 | The main GUI is created by file expgui, which in turn uses the following files |
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| 20 | sequentially: |
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| 21 | <UL> |
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| 22 | <LI><TT>readexp.tcl</TT> |
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| 23 | <LI><TT>gsascmds.tcl</TT> |
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| 24 | <LI><TT>gsasmenu.tcl</TT> |
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| 25 | </UL> |
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| 26 | Two additional files are read if they are found: |
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| 27 | <UL> |
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| 28 | <LI><TT>localconfig</TT> |
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| 29 | <LI><TT>.gsas_config</TT> |
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| 30 | </UL> |
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| 31 | <P>The first three files, |
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| 32 | (<TT>readexp.tcl</TT>, <TT>gsascmds.tcl</TT>, <TT>gsasmenu.tcl</TT>) |
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| 33 | must be located in the same directory where the <TT>expgui</TT> file is found. |
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| 34 | The <TT>localconfig</TT> file also is read from this directory, if it exists. |
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| 35 | The final file, <TT>.gsas_config</TT>, is read from the user's login directory (UNIX) or <TT>C:\</TT> (Windows). |
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| 36 | The <TT>localconfig</TT> and <TT>.gsas_config</TT> are intended to |
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| 37 | contain system-wide and user-level default values for parameters |
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| 38 | that are described in this document. Most routines have |
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| 39 | a "Save Options" command that writes some of the current parameters to |
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| 40 | file <TT>.gsas_config</TT>. Note that information in <TT>.gsas_config</TT> |
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| 41 | overrides that in <TT>localconfig</TT>. |
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| 42 | No error occurs if either of these files are not found. |
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| 43 | |
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| 44 | <P> |
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| 45 | The <TT>readexp.tcl</TT> and <TT>gsascmds.tcl</TT> files contain |
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| 46 | tcl procedures that are |
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| 47 | used for more than one application, so it is convenient to place them |
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| 48 | in separate files. They are only of interest to someone trying to debug |
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| 49 | or add new functionality to expgui. |
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| 50 | <P> |
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| 51 | The <TT>gsasmenu.tcl</TT> file defines the contents of the |
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| 52 | menu bar, the contents of the |
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| 53 | button bar and definitions for each command. The contents of this file |
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| 54 | are designed to be modified and extended by users, either by editing the file, |
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| 55 | or by overridding definitions in the <TT>localconfig</TT> or |
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| 56 | <TT>.gsas_config</TT> files. |
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| 57 | |
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| 58 | The important variables defined in the <TT>gsasmenu.tcl</TT> file are: |
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| 59 | <DL><DL> |
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| 60 | <DT>expgui(menunames)<DD> |
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| 61 | This list defines the menu bar headings other than File, Options & Help |
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| 62 | <DT>expgui_menulist<DD> |
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| 63 | Each array element, e.g. expgui_menulist(file) and expgui_menulist(powder), |
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| 64 | defines commands to be added to a menu heading. Each command will appear |
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| 65 | as an array element in expgui_cmdlist. |
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| 66 | <DT>expgui_cmdlist<DD> |
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| 67 | Each array element, e.g. expgui_cmdlist(Save) or expgui_cmdlist(expnam) |
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| 68 | contains two items. The first defines a tcl procedure to be executed |
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| 69 | when the command is invoked, or "-" if no command will be invoked and |
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| 70 | the second contains help information describing what the command does. |
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| 71 | Note that when menu item is selected the variable cmd is set to the |
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| 72 | name of the command, so |
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| 73 | <PRE> |
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| 74 | expgui_cmdlist(powpref) {{runGSASwEXP $cmd} {Powder data preparation}} |
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| 75 | </PRE> |
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| 76 | means that "runGSASwEXP powpref" will be invoked when powpref is invoked. |
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| 77 | . For example, when powpref is selected, the tcl command |
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| 78 | "runGSASwEXP $cmd" is invoked, where variable cmd is set to "powpref". |
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| 79 | <DT>expgui(buttonlist)<DD> |
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| 80 | This list defines the commands that will appear on the button bar where |
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| 81 | each item that appears on the button bar must have a matching pair of entries |
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| 82 | in expgui_cmdlist. |
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| 83 | Thus if the command |
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| 84 | <PRE> |
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| 85 | set expgui(buttonlist) {expnam expedt genles ortep fourier forsrh forplot lstview} |
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| 86 | </PRE> |
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| 87 | is placed in the <TT>localconfig</TT> or <TT>.gsas_config</TT> files this will |
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| 88 | redefine the contents of the button bar. |
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| 89 | </DL></DL> |
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| 90 | |
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| 91 | In addition to the variables defined in the previous file, expgui, uses |
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| 92 | a small number of array for other configuration options. They are: |
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| 93 | <DL><DL> |
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| 94 | |
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| 95 | <DT>expgui(scriptdir)<DD> |
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| 96 | This determines where files such as <TT>readexp.tcl</TT>, etc. |
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| 97 | are located. This defaults to the location where <TT>expgui</TT> is located so |
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| 98 | it rarely needs to be changed. |
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| 99 | |
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| 100 | <DT>expgui(gsasdir)<DD> |
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| 101 | This contains the location of the GSAS directory, if it is not the |
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| 102 | parent director where expgui is found. |
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| 103 | This determines where a number of GSAS data files will be located. If expedt |
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| 104 | crashes when you try to add new atoms, this is probably wrong. |
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| 105 | |
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| 106 | <DT>expgui(gsasexe)<DD> |
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| 107 | This determines where the GSAS executable files are located. |
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| 108 | You might want to change this is you keep multiple versions of GSAS |
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| 109 | around or if you keep the GSAS files in a different location than |
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| 110 | the default or want to keep the tcl files somewhere other than |
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| 111 | in a subdirectory of the GSAS files. |
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| 112 | |
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| 113 | <DT>expgui(coordfont)<DD> |
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| 114 | Sets the font used for the coordinates scroll box |
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| 115 | |
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| 116 | <DT>expgui(histfont)<DD> |
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| 117 | Sets the font used for the histogram scroll box |
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| 118 | |
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| 119 | <DT>liveplot(hst)<DD> |
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| 120 | Sets the default histogram used for liveplot |
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| 121 | |
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| 122 | <DT>liveplot(legend)<DD> |
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| 123 | Sets the default value for display of the legend in liveplot |
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| 124 | |
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| 125 | </DL></DL> |
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| 126 | |
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| 127 | The following variables are written to <tt>.gsas_config</tt> when |
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| 128 | "Save Options" is used. These variables are all set from the GUI and therefore |
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| 129 | do not need to be edited manually. |
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| 130 | |
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| 131 | <DL><DL> |
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| 132 | <DT>expgui(archive)<DD> |
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| 133 | This defines the default state for the archive flag, |
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| 134 | where 0 is off and 1 is on. When archive is on, a copy of the .EXP file |
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| 135 | is saved before a new version of the file is saved and before EXPEDT is run. |
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| 136 | |
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| 137 | <DT>expgui(asorttype)<DD> |
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| 138 | This determines the atom sort mode. |
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| 139 | |
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| 140 | <DT>expgui(hsorttype)<DD> |
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| 141 | This determines the histogram sort mode. |
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| 142 | |
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| 143 | <DT>expgui(filesort)<DD> |
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| 144 | This determines the default file sorting mode for the expnam command. |
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| 145 | |
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| 146 | <DT>env(GSASBACKSPACE)<DD> |
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| 147 | Used only for UNIX: This determines if the default definition |
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| 148 | for the backspace key is overridden; some UNIX systems need this so that |
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| 149 | expedt and other terminal-oriented programs work correctly and |
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| 150 | other systems do not. You can toggle this option using the "sets an environment variable needed by the "Override Backspace" option on the file menu. |
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| 151 | |
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| 152 | </DL></DL> |
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| 153 | |
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| 154 | <HR><H3>LSTVIEW</H3> |
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| 155 | The <TT>localconfig</TT> and <TT>.gsas_config</TT> files are read, if present. |
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| 156 | The following options are available for customization in these files: |
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| 157 | <DL><DL> |
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| 158 | <DT>txtvw(menulength)<DD> |
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| 159 | This limits the number of entries that can |
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| 160 | exist in a menu. For example, the default is 25, so when more than 25 cycles |
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| 161 | are found in a .LST file, only the last 25 are listed in the |
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| 162 | "Go To"/cycle submenu. |
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| 163 | <DT>txtvw(maxchars)<DD> |
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| 164 | This limits the maximum number of |
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| 165 | characters that will be read from an existing .LST file to speed |
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| 166 | the start of the program. The default is ~1Mb |
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| 167 | for UNIX systems and ~200K for Windows. |
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| 168 | </DL></DL> |
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| 169 | |
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| 170 | The following variables are written to <tt>.gsas_config</tt> when |
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| 171 | "Save Options" is used. These variables can be set from the GUI and therefore |
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| 172 | do not need to be edited manually. |
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| 173 | |
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| 174 | <DL><DL> |
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| 175 | <DT>txtvw(followcycle)<DD> |
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| 176 | This sets the initial value for the |
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| 177 | "Auto Advance" button in the "Go To" menu. When this is true, |
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| 178 | the program will show the last cycle in the file. As new cycles are |
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| 179 | added, the "view" is advanced. |
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| 180 | |
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| 181 | <DT>txtvw(font)<DD> |
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| 182 | This sets the font used for LSTVIEW. See documentation on the font command in |
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| 183 | Tk for details on font naming. |
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| 184 | </DL></DL> |
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| 185 | |
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| 186 | One additional variable is present that I don't suggest using at present: |
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| 187 | <UL> |
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| 188 | <LI>plotvars: I am in the process of developing code that tracks |
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| 189 | and plots shifts and R values as a function cycle number. Setting plotvars to 1 |
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| 190 | allows this code to be tested. |
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| 191 | </LI></UL> |
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| 192 | |
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| 193 | <hr><H3>LIVEPLOT</H3><A NAME="liveplot"></A> |
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| 194 | The <TT>localconfig</TT> and <TT>.gsas_config</TT> files are read, if present. |
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| 195 | Note that some of these options are relevant only if the tcldump program is |
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| 196 | present. |
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| 197 | <P> |
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| 198 | The following options are available for customization in these files: |
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| 199 | <DL><DL> |
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| 200 | <DT>peakinfo(flag<i>n</i>)<DD> |
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| 201 | These variables define if peak positions will be shown |
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| 202 | for reflections in phase "<i>n</i>". Reflections will be shown if |
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| 203 | the value is non-zero. |
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| 204 | |
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| 205 | <DT>peakinfo(color<i>n</i>)<DD> |
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| 206 | These variables define the default colors for |
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| 207 | reflections in phase "<i>n</i>" |
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| 208 | |
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| 209 | <DT>peakinfo(dashes<i>n</i>)<DD> |
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| 210 | These variables define if peaks will be dashed for |
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| 211 | reflections in phase "<i>n</i>" (UNIX only). Lines will be dashed if |
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| 212 | the value is non-zero. |
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| 213 | |
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| 214 | <DT>peakinfo(min<i>n</i>) and peakinfo(max<i>n</i>)<DD> |
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| 215 | These variables dictact the placement vertical position for reflection |
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| 216 | markers, when manually placed (see expgui(autotick), below). To draw |
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| 217 | to the edge of the screen, use -Inf and Inf. |
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| 218 | </DL></DL> |
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| 219 | |
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| 220 | The following variables are written to <tt>.gsas_config</tt> when |
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| 221 | "Save Options" is used. These variables are all set from the GUI and therefore |
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| 222 | do not need to be edited manually. |
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| 223 | |
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| 224 | <DL><DL> |
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| 225 | <DT>graph(printout)<DD> |
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| 226 | This is set to 1 if PostScript files |
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| 227 | will be printed and 0 if they will be written to disk (for Windows all |
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| 228 | files should be written to disk). |
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| 229 | |
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| 230 | <DT>graph(outname)<DD> |
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| 231 | This is the default for the file name used |
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| 232 | when PostScript files will be written to disk. |
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| 233 | |
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| 234 | <DT>graph(outcmd)<DD> |
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| 235 | This is the default for the command used |
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| 236 | to print PostScript files (Unix only). |
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| 237 | |
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| 238 | <DT>graph(legend)<DD> |
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| 239 | Sets the default value for display of the legend in liveplot and widplt. |
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| 240 | |
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| 241 | <DT>peakinfo(obssym)<DD> |
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| 242 | Symbol for observed data points. Valid choices are square, circle, diamond, |
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| 243 | plus, cross, splus and scross. |
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| 244 | |
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| 245 | <DT>peakinfo(obssize)<DD> |
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| 246 | Size for the symbol for observed data points. A value of 1 corresponds to about 1/8 inch |
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| 247 | (about 3 mm). |
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| 248 | |
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| 249 | <DT>expgui(pixelregion)<DD> |
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| 250 | When hkl values are loaded (using tcldump) and reflections are labeled, reflections |
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| 251 | can be labeled using a Shift-Left-Mouse click. All labeled reflections within expgui(pixelregion) |
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| 252 | pixels of the mouse position are assumed to be overlapped and are labeled. |
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| 253 | |
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| 254 | <DT>expgui(fadetime)<DD> |
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| 255 | The time in seconds before reflection labels are removed. A value of zero means that reflections |
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| 256 | must be deleted manually (Shift-Right-Mouse). |
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| 257 | |
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| 258 | <DT>expgui(lblfontsize)<DD> |
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| 259 | A size for reflections labels in pixels. |
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| 260 | |
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| 261 | <DT>expgui(hklbox)<DD> |
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| 262 | If this variable is non-zero, reflection indices are shown in a box. |
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| 263 | |
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| 264 | <DT>expgui(autotick)<DD> |
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| 265 | If this variable is non-zero, reflection markers positions are |
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| 266 | set automatically. |
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| 267 | </DL></DL> |
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| 268 | |
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| 269 | <P> |
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| 270 | <B>Using TCLDUMP with LIVEPLOT.</B> |
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| 271 | LIVEPLOT works with the standard GSAS program HSTDMP, but it works faster and is more |
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| 272 | powerful when used with the TCLDUMP program. Instructions for downloading this file can |
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| 273 | be found in the installation notes for |
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| 274 | <A HREF="http://www.ncnr.nist.gov/~toby/expgui/expgui_Win_readme.html"> |
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| 275 | Windows</A> and |
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| 276 | <A HREF="http://www.ncnr.nist.gov/~toby/expgui/expgui_Unix_readme.html"> |
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| 277 | UNIX</A>. |
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| 278 | <P> |
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| 279 | <B>Combining CMPR and LIVEPLOT.</B> |
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| 280 | If you have <A HREF="http://www.ncnr.nist.gov/~toby/cmpr.html">CMPR</A> |
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| 281 | installed on your computer, you can use superimpose on the GSAS results |
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| 282 | the peaks for an arbitrary unit cell. If desired, space group extinctions |
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| 283 | can even be shown. |
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| 284 | This is pretty neat! To enable this feature, you must have a version |
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| 285 | of CMPR downloaded after 4 May 1998 |
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| 286 | <A HREF="http://www.ncnr.nist.gov/~toby/cmpr.html"> |
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| 287 | (see the CMPR installation instructions.)</A> |
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| 288 | For UNIX, create a link from in the expgui |
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| 289 | directory to file cellgen.tcl in the CMPR directory. For example: |
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| 290 | <PRE> |
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| 291 | ln -s /usr/local/cmpr/cellgen.tcl /usr/local/gsas/expgui/cellgen.tcl |
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| 292 | </PRE> |
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| 293 | For Windows, copy all the CMPR .tcl and .exe files into the expgui directory. |
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| 294 | <P> |
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| 295 | <B>Combining LOGIC and LIVEPLOT</B> |
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| 296 | If you have <A HREF="http://www.ncnr.nist.gov/~toby/logic.html">LOGIC</A> |
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| 297 | installed on your computer, you can superimpose peaks |
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| 298 | for a entry from the ICDD/JCPDS database on a pattern in LIVEPLOT. |
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| 299 | This is also pretty neat! |
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| 300 | To enable this feature, you must have |
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| 301 | a version of LOGIC downloaded after 4 May 1998 |
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| 302 | <A HREF="http://www.ncnr.nist.gov/~toby/logic.html"> |
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| 303 | (see the LOGIC installation instructions.)</A> |
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| 304 | For UNIX, create a link from in the GSAS GUI |
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| 305 | directory to file icddcmd.tcl in the LOGIC directory. For example: |
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| 306 | <PRE> |
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| 307 | ln -s /usr/local/powdersuite/icddcmd.tcl /usr/local/gsas/tcl/icddcmd.tcl |
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| 308 | </PRE> |
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| 309 | For Windows, copy all the LOGIC files into the expgui directory. |
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| 310 | <HR> |
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| 311 | <H3>WIDPLT</H3> |
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| 312 | The widplt script is used to display the FWHM for one or more histograms |
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| 313 | from a .EXP file. |
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| 314 | At this point it only works for CW data. |
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| 315 | It is often convenient to add for reference the expected |
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| 316 | instrumental curves as options to the menu. This can be done by creating a |
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| 317 | file called widplot_<i>name</i>. For example, renaming the |
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| 318 | <tt>example_widplt_BT1</tt> file supplied with the distribution to |
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| 319 | <tt>widplt_BT1</tt> will cause the FWHM curves for the NIST BT-1 instrument |
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| 320 | to be added to the menu of defined FWHM values. |
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| 321 | <P> |
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| 322 | Creating such a file is easy. To add a entry define the following |
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| 323 | five array elements using a single, unique element name and then append that |
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| 324 | element name to variable datalist. |
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| 325 | Define |
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| 326 | <PRE> |
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| 327 | set UVWP(Ge15) {398.5 -343.2 163.0 0} |
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| 328 | set XY(Ge15) {0 0} |
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| 329 | set wave(Ge15) 2.0775 |
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| 330 | set lblarr(Ge15) "BT-1 Ge(311) 15'" |
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| 331 | set ttrange(Ge15) "5 160" |
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| 332 | lappend datalist Ge15 |
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| 333 | </PRE> |
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| 334 | Array element UVWP(item) contains the (Gaussian) GU, GV, GW and GP values, |
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| 335 | while XY(item) contains the (Lorentzian) LX and LY terms. Array element |
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| 336 | wave(item) contains a wavelength, array element lblarr(item) contains |
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| 337 | the text to be shown on the "Plot Contents" menu and ttrange(item) |
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| 338 | defines the range the function is valid. |
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| 339 | <P> |
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| 340 | The following variables are written to <tt>.gsas_config</tt> when |
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| 341 | "Save Options" is used. These variables are all set from the GUI and therefore |
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| 342 | do not need to be edited manually. |
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| 343 | |
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| 344 | <DL><DL> |
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| 345 | <DT>graph(printout)<DD> |
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| 346 | This is set to 1 if PostScript files |
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| 347 | will be printed and 0 if they will be written to disk (for Windows all |
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| 348 | files should be written to disk). |
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| 349 | |
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| 350 | <DT>graph(outname)<DD> |
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| 351 | This is the default for the file name used |
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| 352 | when PostScript files will be written to disk. |
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| 353 | |
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| 354 | <DT>graph(outcmd)<DD> |
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| 355 | This is the default for the command used |
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| 356 | to print PostScript files (Unix only). |
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| 357 | |
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| 358 | <DT>graph(legend)<DD> |
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| 359 | Sets the default value for display of the legend in liveplot and widplt. |
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| 360 | |
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| 361 | <DT>graph(plotunits)<DD> |
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| 362 | Sets the units used for displaying the data. Values are "d", "q", "", |
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| 363 | for d-space, Q and 2-theta, respectively. |
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| 364 | <DT>graph(equivwave)<DD> |
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| 365 | Sets the wavelength used for displaying data, if blank, no conversion is |
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| 366 | done and data are shown in their original wavelength. |
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| 367 | </DL></DL> |
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| 368 | |
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| 369 | <hr> |
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| 370 | GSAS is written by Allen C. Larson and <A HREF="http://lansce.lanl.gov/lujan/staff12/vondreele.htm"> |
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| 371 | Robert B. Von Dreele</A>, MS-H805, |
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| 372 | Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions |
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| 373 | or kudos concerning GSAS should be sent to Robert B. Von Dreele at <A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A> |
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| 374 | |
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| 375 | <P>This GUI is written by Brian H. Toby of the NIST Center for Neutron Research, |
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| 376 | <A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A>. |
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| 377 | |
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| 378 | <P>GSAS is Copyright, 1984-1997, The Regents of the University of California. |
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| 379 | The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36) |
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| 380 | by the Los Alamos National Laboratory, which is operated by the University |
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| 381 | of California for the U.S. Department of Energy. The U.S. Government is |
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| 382 | licensed to use, reproduce, and distribute this software. Permission is |
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| 383 | granted to the public to copy and use this software without charge, provided |
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| 384 | that this notice and any statement of authorship are reproduced on all |
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| 385 | copies. Neither the Government nor the University makes any warranty, express |
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| 386 | or implied, or assumes any liability or responsibility for the use of this |
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| 387 | software. |
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| 388 | |
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| 389 | <P>The GUI is not subject to copyright. Have fun. |
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| 390 | |
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| 391 | <P>Brian Toby (<A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV)</A> |
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| 392 | <BR> |
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| 393 | $Revision: 81 $ $Date: 2009-12-04 23:00:05 +0000 (Fri, 04 Dec 2009) $ |
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| 394 | </BODY> |
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| 395 | </HTML> |
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