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2 | <head> |
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3 | <META NAME="Author" CONTENT="Brian H. Toby"> |
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4 | <title>EXPGUI</title> |
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5 | </head> |
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6 | <BODY BGCOLOR="#FFFFFF"> |
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7 | |
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8 | <A HREF=http://www.ncnr.nist.gov> |
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9 | <IMG SRC="http://www.ncnr.nist.gov/images/ncnrtrans.gif" |
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10 | alt="Link to NIST Center for Neutron Research home page" |
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11 | ALIGN=RIGHT></A> |
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12 | <A HREF=http://www.nist.gov> |
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13 | <IMG SRC="http://www.ncnr.nist.gov/images/webidblue_2lineright.gif" |
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14 | alt="Link to National Institute of Standards & Technology home page" |
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15 | ALIGN=LEFT></A> |
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16 | <CENTER> |
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17 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
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18 | <IMG SRC="tcltklogo100.gif" |
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19 | alt="Link to Tcl/Tk information"> |
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20 | </CENTER></A> |
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21 | <br clear=all><hr> |
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22 | |
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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 | <I><B> |
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31 | Note that the current EXPGUI release is intended to work with the |
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32 | current GSAS release. (EXPGUI v1.47 or later requires GSAS from Oct 2001, |
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33 | or newer for all features to work as described). |
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34 | </I></B> |
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35 | <P><P> |
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36 | EXPGUI is a graphical interface for the |
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37 | Los Alamos |
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38 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html"> |
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39 | GSAS</A> package. |
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40 | EXPGUI does two things: |
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41 | it can be used to directly modify the GSAS |
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42 | experiment file with a graphical user interface (GUI) and |
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43 | it can be used to invoke the programs inside the |
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44 | GSAS package such as EXPEDT, GENLES, FOURIER... |
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45 | These programs can be run from a menu or in many cases by pressing buttons. |
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46 | EXPGUI is written using the |
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47 | <A href="#tcltk">Tcl/Tk</A> scripting language. |
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48 | <P> |
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49 | This web page describes the different actions that |
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50 | can be accomplished with the different panes and the |
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51 | contents of the menus. The table below contains links to the other |
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52 | web accessible documentation. |
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53 | <P> |
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54 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=CENTER> |
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55 | <TR><TH BGCOLOR="#F0F0F0" rowspan=3>GUI Sections</TH> |
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56 | <TH><A Href="expgui1.html">Least Squares</A></TH> |
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57 | <TH><A Href="expgui2.html">Phase info</A></TH> |
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58 | <TH><A Href="expgui3.html">Histogram info</A></TH> |
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59 | </TR> |
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60 | <TR> |
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61 | <TH><A Href="expgui4.html">Scaling info</A></TH> |
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62 | <TH><A Href="expgui5.html">Profile terms</A></TH> |
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63 | <TH><A Href="expgui6.html">Constraints</A></TH> |
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64 | </TR> |
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65 | <TR> |
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66 | <TH><A Href="expgui7.html">Preferred Orientation</A></TH> |
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67 | <TH><A Href="expguic.html">Menus</A></TH> |
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68 | <TH> </TH> |
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69 | </TR> |
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70 | <TR><TH BGCOLOR="#F0F0F0">Utilities:</TH> |
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71 | <TH><A Href="liveplot.html">LIVEPLOT</A></TH> |
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72 | <TH><A Href="liveplot.html">BKGEDIT</A></TH> |
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73 | <TH><A Href="excledt.html">EXCLEDT</A></TH> |
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74 | </TR> |
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75 | <TR><TH BGCOLOR="#F0F0F0">Installation Notes:</TH> |
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76 | <TH><A Href="expgui_Unix_readme.html">Unix</A></TH> |
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77 | <TH><A Href="expgui_Win_readme.html">Windows</A></TH> |
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78 | <TH><A Href="expgui_cfg.html">Customization</A></TH> |
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79 | </TR> |
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80 | <TR><TH BGCOLOR="#F0F0F0">Tutorials:</TH> |
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81 | <TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial1/index.html">TOF</A></TH> |
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82 | <TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial2/index.html">CW Neutron</A></TH> |
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83 | <TH> </TH> |
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84 | </TR> |
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85 | <TR><TH BGCOLOR="#F0F0F0">Messages:</TH> |
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86 | <TH><A Href="expguierr.html#Error">Error</A></TH> |
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87 | <TH><A Href="expguierr.html#Warn">Warning</A></TH> |
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88 | <TH><A Href="expguierr.html#Info">Informational</A></TH> |
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89 | </TR> |
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90 | <TR><TH BGCOLOR="#F0F0F0">Other:</TH> |
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91 | <TH><A Href="expgui_intro.html">Introduction</A></TH> |
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92 | <TH><A Href="wishlist.html">Recent & Planned<BR>Improvements</A></TH> |
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93 | <TH><A Href="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf"> |
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94 | <I>J. Appl. Cryst.</i><BR>article</A></TH> |
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95 | </TR> |
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96 | </TABLE><BR CLEAR=ALL> |
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97 | <P> |
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98 | <B>Citations.</B> |
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99 | The appropriate citations to be used for GSAS and EXPGUI are: |
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100 | <UL> |
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101 | <LI> |
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102 | A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)", |
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103 | Los Alamos National Laboratory Report LAUR 86-748 (2000). |
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104 | <A HREF="ftp://ftp.lanl.gov/public/gsas/manual/GSASManual.pdf"> |
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105 | [link to PDF file at Los Alamos ftp server] |
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106 | </A> |
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107 | <LI> |
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108 | B. H. Toby, <i>EXPGUI</i>, a graphical user interface for <i>GSAS</i>, |
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109 | <i>J. Appl. Cryst.</i> <b>34</b>, 210-213 (2001). |
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110 | <A HREF="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf"> |
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111 | [link to PDF file] |
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112 | </A> |
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113 | </UL> |
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114 | <P> |
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115 | <B>Mailing List.</B> |
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116 | If you would like to get news about about new features |
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117 | & bug fixes in EXPGUI and also support |
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118 | the project by demonstrating how many people use it, |
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119 | please send e-mail to |
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120 | <a href="mailto:brian.toby@nist.gov?subject=EXPGUI Mailing List">Brian.Toby@NIST.GOV</a>. |
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121 | <P> |
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122 | <hr> |
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123 | |
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124 | <h2>A. Experiment file editing</h2> |
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125 | <P> |
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126 | <DL><DL> |
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127 | When an experiment (.EXP) file is read, a copy is made in local |
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128 | computer memory. In most cases, values are changed in this |
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129 | "in memory" copy of the experiment file |
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130 | as this information is changed by the user on the screen. |
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131 | <img SRC="rederror.gif" align=LEFT BORDER=3 alt="EXPGUI Screen snapshot"> |
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132 | <IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!"> |
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133 | If there is an error in the typed value, (for example if "1..0" is typed, or |
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134 | "1.5" is typed where an integer is expected), these values are |
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135 | not saved. In this case, the text is turned red, to indicate |
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136 | that an error is present, as shown in the figure to the left, where "90.000x" |
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137 | has been entered for alpha. |
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138 | The edited version of the experiment file is written back out to |
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139 | disk when the "File/Save" or "File/Save as" |
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140 | <A Href="expguic.html#1">menu bar options</A> |
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141 | are used. The File/Save operation is done automatically before any GSAS |
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142 | programs, such as GENLES or EXPEDT, are run. |
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143 | <P> |
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144 | |
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145 | Since the GSAS experiment file is quite complex, |
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146 | values are grouped together by function, approximately |
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147 | following the outline of the EXPEDT program. |
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148 | Each set of values is given a |
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149 | "tabbed pane" on a window that has the appearance of a notebook (see below). |
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150 | <center><B> |
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151 | <br>The notebook pane tabs. |
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152 | <br><img SRC="panebar1.gif" BORDER=3 alt="EXPGUI Screen snapshot"> |
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153 | </center></B> |
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154 | In some cases, where values are |
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155 | too numerous or complex to fit onto the notebook pane, one or more buttons |
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156 | may be present on a pane that will create a separate window, |
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157 | where the associated values can be modified. |
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158 | These values are not recorded in the |
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159 | "in memory" copy of the experiment file unless the "Save" button on this window |
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160 | is pressed. If "Cancel" is pressed, no changes are made. |
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161 | Each notebook pane is listed below with a link to the web page documenting |
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162 | that pane. |
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163 | |
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164 | <A Href="expgui1.html"> |
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165 | <h3>A.1 Least Squares (LS) Controls Pane</h3> |
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166 | </A><A Href="expgui2.html"> |
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167 | <h3>A.2 Phase Pane</h3> |
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168 | </A><A Href="expgui3.html"> |
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169 | <h3>A.3 Histogram pane</h3> |
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170 | </A><A Href="expgui4.html"> |
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171 | <h3>A.4 Scaling pane</h3> |
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172 | </A><A Href="expgui5.html"> |
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173 | <h3>A.5 Profile pane</h3> |
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174 | </A><A Href="expgui6.html"> |
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175 | <h3>A.6 Constraints pane</h3> |
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176 | </A><A Href="expgui7.html"> |
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177 | <h3>A.7 Preferential Orientation Pane</h3> |
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178 | </A> |
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179 | <br clear=all> |
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180 | </DL></DL> |
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181 | <h2>B. Shortcuts</h2></a> |
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182 | <a name="multiplehistogram"> |
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183 | <h3>B.1 Multiple Histogram Selection</h3></a> |
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184 | <DL><DL> |
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185 | This mode allows parameters to be changed for groups of |
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186 | histograms. |
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187 | When the "Multiple Histogram Selection" mode is off, |
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188 | it is possible to modify parameters |
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189 | and refinement flags for only a single histogram, but |
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190 | the other settings allow groups of histograms |
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191 | to be selected and modified. |
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192 | <A href="#mouseactions">(see Mouse Actions)</A>. |
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193 | <P> |
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194 | It does not make sense, however, to globally modify |
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195 | instrument-related parameters and flags for different |
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196 | histogram types. |
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197 | So global actions can be limited to a single class |
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198 | of histogram types (e.g. TOF, CW Neutron,...), which |
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199 | allows these parameters to be set for groups of |
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200 | similar histograms. Thus, if this mode is set to "All" |
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201 | the Histogram and Profile panes are disabled. |
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202 | <P> |
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203 | The setting for "Multiple Histogram Selection" mode is |
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204 | displayed above each histogram selection box and is |
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205 | selected using the "Multiple Hist. Selection" item on the |
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206 | Options menu to create a submenu or by clicking on the display. |
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207 | Note that another option in this "Multiple Hist. Selection" |
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208 | submenu is an option "Group Phases Together" that controls how |
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209 | EXPGUI treats phases having |
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210 | the same profile type that is used when multiple histograms are selected. If |
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211 | the "Group Phases Together" option is on, then the refinement flags for |
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212 | all phases with the same histogram types are grouped together, when possible. |
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213 | If this option is off, phases are treated separately. |
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214 | <IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!"> |
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215 | If the left mouse button is used to click on the selection mode display, |
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216 | the mode is cycled between the available modes. If the right mouse |
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217 | button is used, the mode is reset, to disable multiple histogram selection. |
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218 | <p> |
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219 | <a name="mouseactions"> |
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220 | </DL></DL> |
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221 | <h3>B.2 Mouse Actions</h3></a> |
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222 | <DL><DL> |
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223 | A range of atoms or (in multiple selection mode) histograms may be |
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224 | selected by dragging (holding down) the left mouse button. It is also |
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225 | possible to select a range by using the Shift key with the left mouse |
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226 | button. To select or deselect individual entries, use the Control key |
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227 | with the left mouse button. Pressing the right mouse button selects all |
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228 | entries in a list. |
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229 | </DL></DL> |
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230 | |
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231 | <h2>C. Menu Commands and Programs</h2> |
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232 | <p> |
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233 | GSAS programs are invoked either through use of the menu bar |
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234 | <center><B> |
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235 | <br>The menu bar. |
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236 | <br><img SRC="menubar.gif" BORDER=3 alt="EXPGUI Screen snapshot"> |
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237 | </center></B> |
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238 | or by "pressing" a button on the button bar. The button bar |
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239 | simply provides an easy way to access commonly used |
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240 | actions on the menu bar. Users can |
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241 | <A HREF="expgui_cfg.html"> |
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242 | configure the menu bar</A> to include their own preferred actions and, with |
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243 | some knowledge of the program and Tcl/Tk, |
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244 | add their own commands to the menu bar or button bar. |
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245 | |
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246 | <center><B> |
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247 | <br>The button bar. |
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248 | <br><img SRC="buttonbar.gif" BORDER=3 alt="EXPGUI Screen snapshot"> |
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249 | </center></B> |
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250 | |
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251 | <h3>Invoking of GSAS programs</h3> |
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252 | When GSAS programs are invoked, in most cases EXPGUI is suspended while |
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253 | the GSAS program is run in a terminal (or DOS) window. When the terminal |
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254 | window is closed, EXPGUI is restarted. If desired (see the |
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255 | <A Href="expguic.html#Autoicon"> |
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256 | "Iconify during GSAS"</A> |
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257 | option) while this occurs, EXPGUI can be made into an icon |
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258 | to save screen space. |
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259 | <P> |
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260 | <img src="powpref4a.gif" align=left> |
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261 | Once the GSAS program has finished, if the program has modified |
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262 | the .EXP file, |
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263 | <a Href="expguierr.html#Overwrite"> |
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264 | "File has been modified..."</a>message box |
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265 | similar to the one to the left is displayed (also see the more complete |
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266 | discussion on the <a Href="expguierr.html#Overwrite">messages page</A>. |
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267 | Note that this message can be avoided if the |
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268 | <A Href="expguic.html#Autoupdate"> |
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269 | "Autoload EXP"</A> |
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270 | option is used. |
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271 | <BR clear=all> |
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272 | <P> |
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273 | Note that in both Windows-95 and Windows-NT, a file named <tt>EXPGUI.LCK</tt> |
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274 | is created while the GSAS program runs. The presence of this file is used |
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275 | to suspend the LIVEPLOT program, since LIVEPLOT has sometimes crashed |
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276 | when run at the same time as GENLES (no such problem has been seen in Unix). |
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277 | This file is deleted when the GSAS program completes. |
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278 | <P> |
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279 | <img src="lock.gif" align=left> |
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280 | In Windows-9x, the <a Href="expgui_Win_readme.html#Winexec">Winexec</a> |
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281 | package is used to execute a command that creates a DOS window. |
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282 | The GSAS programs are then run by a batch file in this DOS window. |
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283 | Due to limitations in Tcl/Tk & Windows, the DOS window runs independently |
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284 | of EXPGUI, so the lock file (<tt>EXPGUI.LCK</tt>) is also used to suspend |
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285 | EXPGUI. While EXPGUI is waiting, the |
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286 | <a Href="expguierr.html#lock"> |
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287 | Please wait... |
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288 | </a> |
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289 | window shown to the left is displayed. When the GSAS program completes, the |
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290 | lock file is deleted, the window automatically disappears and EXPGUI resumes. |
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291 | Should a problem arise where the file is not deleted, EXPGUI can be resumed by |
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292 | pressing the "Continue" button. |
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293 | |
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294 | <BR clear=all> |
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295 | <h3>GSAS menus</h3> |
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296 | |
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297 | A description of the EXPGUI menus follows. Use the links to obtain |
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298 | more information, including a very |
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299 | brief description of the function of each menu option. |
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300 | Note that an option may appear under more than one menu. |
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301 | |
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302 | <DL><DL> |
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303 | |
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304 | <A Href="expguic.html#1"> |
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305 | <H3>C.1 File Menu</H3> |
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306 | </A> |
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307 | <DL><DL> |
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308 | The options on the File menu as is the custom contains the commands |
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309 | for reading and writing experiment files, as well as starting |
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310 | and ending the program. |
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311 | </DL></DL> |
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312 | |
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313 | <A Href="expguic.html#2"> |
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314 | <h3>C.2 Options Menu</h3> |
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315 | </A> |
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316 | <DL><DL> |
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317 | This menu contains options that determine how EXPGUI runs. |
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318 | </DL></DL> |
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319 | |
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320 | <A Href="expguic.html#3"> |
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321 | <h3>C.3 Powder Menu</h3> |
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322 | </A> |
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323 | <DL><DL> |
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324 | This menu contains links to GSAS programs used for powder diffraction |
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325 | analysis. |
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326 | </DL></DL> |
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327 | |
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328 | <A Href="expguic.html#4"> |
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329 | <h3>C.4 Single Crystal Menu</h3> |
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330 | </A> |
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331 | <DL><DL> |
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332 | This menu contains links to GSAS programs used for |
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333 | single-crystal diffraction analysis. |
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334 | </DL></DL> |
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335 | |
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336 | <A Href="expguic.html#5"> |
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337 | <h3>C.5 Graphics Menu</h3> |
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338 | </A> |
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339 | <DL><DL> |
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340 | This menu contains links to several GSAS and |
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341 | two non-GSAS (LIVEPLOT and WIDPLT) |
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342 | programs used for graphical display of data and results. |
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343 | </DL></DL> |
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344 | |
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345 | <A Href="expguic.html#6"> |
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346 | <h3>C.6 Results Menu</h3> |
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347 | </A> |
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348 | <DL><DL> |
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349 | This menu contains links to several GSAS and |
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350 | one non-GSAS (LSTVIEW) |
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351 | programs used for analysis of results. |
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352 | </DL></DL> |
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353 | |
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354 | <A Href="expguic.html#7"> |
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355 | <h3>C.7 Calculations Menu</h3> |
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356 | </A> |
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357 | <DL><DL> |
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358 | This menu contains programs for useful crystallographic computations. |
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359 | </DL></DL> |
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360 | |
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361 | <A Href="expguic.html#8"> |
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362 | <h3>C.8 Import/Export Menu</h3> |
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363 | </A> |
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364 | <DL><DL> |
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365 | This menu contains utilities for importing information into GSAS and |
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366 | exporting. |
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367 | </DL></DL> |
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368 | </DL></DL> |
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369 | |
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370 | <h2>D. EXPGUI Utility Programs</h2></a> |
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371 | |
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372 | <br clear=all> |
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373 | <H3>D.1 LSTVIEW</H3> |
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374 | |
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375 | <DL><DL> |
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376 | LSTVIEW is used to browse through the GSAS output listing. It is |
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377 | invoked by the "lstview" command in the GUI. |
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378 | <CENTER><IMG SRC="textview.gif" alt="EXPGUI Screen snapshot"></CENTER> |
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379 | </DL></DL> |
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380 | |
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381 | <br clear=all> |
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382 | <H3>D.2 LIVEPLOT</H3> |
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383 | <DL><DL> |
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384 | LIVEPLOT shows the observed, calculated and difference plots for powder |
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385 | refinements. The plot is updated as the refinement progresses. The mouse can |
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386 | be used to zoom in on sections of the plot. |
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387 | LIVEPLOT uses the <A href="#blt">BLT</A> graphics package. |
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388 | <CENTER><IMG SRC="liveplot.gif" alt="EXPGUI Screen snapshot"></CENTER> |
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389 | <IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!"> |
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390 | LIVEPLOT can now be enhanced to superimpose peak locations for |
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391 | input unit cells or peaks from JCPDS/ICDD entries. |
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392 | See the <A HREF="liveplot.html#customize"> |
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393 | LIVEPLOT customization information</A> |
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394 | or read file <tt>expgui_cfg.html</tt> in the <tt>gsas/tcl/doc</tt> directory. |
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395 | <P> |
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396 | </DL></DL> |
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397 | |
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398 | <br clear=all> |
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399 | <H3>D.3 WIDPLT</H3> |
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400 | <DL><DL> |
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401 | WIDPLT can be used to plot the actual peak widths generated by the profile |
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402 | parameters used in GSAS. |
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403 | It is possible to define reference curves |
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404 | that are loaded automatically. |
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405 | WIDPLT uses the <A href="#blt">BLT</A> graphics package. |
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406 | <CENTER><IMG SRC="widplt.gif" alt="EXPGUI Screen snapshot"></CENTER> |
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407 | </DL></DL> |
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408 | |
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409 | <br clear=all> |
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410 | <a name="ConvertUnix"></a> |
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411 | <a name="ConvertWin"></a> |
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412 | <h3>D.4 File Conversions</h3> |
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413 | <DL><DL> |
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414 | <P> |
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415 | GSAS data, experiment and instrument parameter files are |
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416 | expected to have a format with exactly 80 characters per line followed |
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417 | by a carriage return and then a linefeed (82 characters total per line). |
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418 | Files in this format can be read in "Direct Access" mode. |
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419 | Recent versions of GSAS will attempt to detect and repair files that |
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420 | are not in this format, but if the file is incorrectly formatted and |
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421 | by chance the length of the file is divisible by 82, the problem in the |
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422 | file format will not be detected. |
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423 | The Convert menu |
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424 | in can be used to convert files into the correct format. |
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425 | The original version of the |
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426 | file is retained and renamed. |
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427 | <P> |
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428 | </DL></DL> |
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429 | |
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430 | <br clear=all> |
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431 | <a name="Composition"></a> |
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432 | <h3>D.5 Compute Composition</h3> |
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433 | <DL><DL> |
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434 | The composition box shows the unit cell and asymmetric unit composition |
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435 | for all phases in a material. Site multiplicities and occupancies are |
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436 | taken into account. |
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437 | </DL></DL> |
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438 | |
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439 | <br clear=all> |
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440 | <a name="ExportMSI"></a> |
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441 | <h3>D.6 Export coordinates in MSI .xtl format</h3> |
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442 | <DL><DL> |
---|
443 | The Export/exp2xtl routine writes a .xtl file, as is used in Insight-II and |
---|
444 | Cerius2 (Molecular Simulations, Inc.). Note that space groups are not named |
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445 | exactly the same in the two programs and the origin may need to be specified |
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446 | as "origin 2", for space groups where the center of symmetry is not at the |
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447 | origin. It is up to the user to get things right. |
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448 | </DL></DL> |
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449 | |
---|
450 | <br clear=all> |
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451 | <a name="DeleteHistoryRecords"></a> |
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452 | <h3>D.7 Delete History Records</h3> |
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453 | <DL><DL> |
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454 | Every time a GSAS program (including EXPGUI) is run, an entry is added to |
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455 | the "history records" in the .EXP file. After 999 entries have been written, |
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456 | no more can be added to the file. Further, reading large numbers of history |
---|
457 | records can slow the GSAS programs |
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458 | (this is less of a problem on faster computers). For these reasons, it may be |
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459 | a good idea to prune the older history records from the file. If more than 100 |
---|
460 | history records are found in an experiment file, EXPGUI suggests that the |
---|
461 | older history entries be deleted. Alternately the File/EraseHistory command |
---|
462 | can be used to invoke the this option. |
---|
463 | <P> |
---|
464 | On the dialog the number of history records to be retained is specified. |
---|
465 | Also, after records have been deleted, the remaining records can be renumbered |
---|
466 | starting with 1, so that the 999 record limit is not reached. |
---|
467 | </DL></DL> |
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468 | |
---|
469 | <A name=tcltk> |
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470 | <H2> |
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471 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
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472 | Tcl/Tk</A></H2> |
---|
473 | The |
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474 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
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475 | Tcl/Tk program</A> is a platform-independent scripting language that is |
---|
476 | used to implement most of EXPGUI. This software is available for free |
---|
477 | and must be loaded in order to use EXPGUI. See the |
---|
478 | installation notes for |
---|
479 | <A HREF="expgui_Win_readme.html">Windows</A>, |
---|
480 | and for |
---|
481 | <A HREF="expgui_Unix_readme.html">UNIX</A> for information on how to do this. |
---|
482 | While learning Tcl/Tk is a great thing to do, it is not a requirement |
---|
483 | for using or installing EXPGUI. |
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484 | |
---|
485 | <A name=winexec> |
---|
486 | <H3> |
---|
487 | WINEXEC</H3> |
---|
488 | <UL> |
---|
489 | The WINEXEC package is needed under Windows-95 and its offspring |
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490 | (-98 and -ME). See the <A HREF="expgui_Win_readme.html">Windows installation |
---|
491 | notes</A> for more details. |
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492 | </UL> |
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493 | |
---|
494 | <A name=blt> |
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495 | <H3> |
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496 | BLT Package</H3> |
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497 | <UL> |
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498 | The BLT graphics package is used by the WIDPLT, LIVEPLOT, BKGEDIT & |
---|
499 | EXCLEDT routines. If the |
---|
500 | package can not be found by these routines, an error message, |
---|
501 | "Error -- Unable to load the BLT package", will be displayed. It is also |
---|
502 | possible for the package to be installed, but not configured properly. |
---|
503 | If this is the case, a message, |
---|
504 | "BLT Setup Error: could not access a Blt_ routine...", will be displayed. |
---|
505 | This is most common in UNIX and is discussed further in the |
---|
506 | <A HREF="expgui_Unix_readme.html">UNIX installation notes</A>. Also see |
---|
507 | <A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
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508 | http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html |
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509 | </A> for more information on installation of BLT. |
---|
510 | </UL> |
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511 | |
---|
512 | <A name=La> |
---|
513 | <H3> |
---|
514 | La (Linear Algebra) Package</H3> |
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515 | <UL> |
---|
516 | The |
---|
517 | <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=www.hume.com">Hume |
---|
518 | </A> |
---|
519 | Linear Algebra Tcl Package, |
---|
520 | <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=www.hume.com"> |
---|
521 | La</A>, |
---|
522 | is used by the BKGEDIT |
---|
523 | routine to perform least-squares fitting. If the |
---|
524 | package can not be found, the routine cannot run. |
---|
525 | If the package cannot be found, a message, |
---|
526 | "Error -- Unable to load the La package" will be displayed. This |
---|
527 | should not happen, since the package is included with the EXPGUI files. |
---|
528 | So if get this error you probably have an incomplete installation. |
---|
529 | Note that the La package requires Tcl/Tk version 8.1 or higher, so that if |
---|
530 | you are using an older version of Tcl/Tk, you will need to upgrade. |
---|
531 | See the installation instructions for |
---|
532 | <A HREF="expgui_Win_readme.html">Windows</A>, |
---|
533 | and for |
---|
534 | <A HREF="expgui_Unix_readme.html">UNIX</A> for more information on Tcl/Tk. |
---|
535 | </UL> |
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536 | |
---|
537 | <H2> |
---|
538 | Acknowledgments</H2> |
---|
539 | Praise to Larson and |
---|
540 | <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm"> |
---|
541 | Von Dreele</A> for GSAS, <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.scriptics.com/">Ousterhout</A> |
---|
542 | for Tcl/Tk, |
---|
543 | Przemek Klosowski</A> |
---|
544 | for convincing me to learn Tcl/Tk |
---|
545 | and Jonathan Wasserman for helping get this project started. |
---|
546 | Thanks also to |
---|
547 | Pamela Whitfield of the NRC (Canada) for writing large |
---|
548 | sections of the |
---|
549 | <A Href="expgui7.html">Preferential Orientation Pane</A> |
---|
550 | and the |
---|
551 | <A Href="expgui6.html">Profile Constraints pane</A> |
---|
552 | code. |
---|
553 | <P> |
---|
554 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html"> |
---|
555 | GSAS</A> |
---|
556 | 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"> |
---|
557 | Robert B. Von Dreele</A>, MS-H805, |
---|
558 | Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions |
---|
559 | or kudos concerning GSAS should be sent to Robert B. Von Dreele at |
---|
560 | <A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A> |
---|
561 | EXPGUI is written by Brian H. Toby of the NIST Center for Neutron Research, |
---|
562 | <A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A> |
---|
563 | with help from Jonathan Wasserman. |
---|
564 | |
---|
565 | <P>GSAS is Copyright, 1984-2000, by |
---|
566 | the Regents of the University of California. |
---|
567 | The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36) |
---|
568 | by the Los Alamos National Laboratory, which is operated by the University |
---|
569 | of California for the U.S. Department of Energy. The U.S. Government is |
---|
570 | licensed to use, reproduce, and distribute this software. Permission is |
---|
571 | granted to the public to copy and use this software without charge, provided |
---|
572 | that this notice and any statement of authorship are reproduced on all |
---|
573 | copies. Neither the Government nor the University makes any warranty, express |
---|
574 | or implied, or assumes any liability or responsibility for the use of this |
---|
575 | software. |
---|
576 | |
---|
577 | <P>The author of EXPGUI is a U.S. Government employee which means that |
---|
578 | EXPGUI is not subject to copyright. Have fun with it. Modify it. Please write |
---|
579 | new sections and make them available to the rest of the world. |
---|
580 | |
---|
581 | <p>Neither the U.S. Government nor any author makes any warranty, |
---|
582 | expressed or implied, or assumes any liability or responsibility |
---|
583 | for the use of this information or the software described |
---|
584 | here. Brand names cited herein are used for |
---|
585 | identification purposes and do not constitute an endorsement by NIST. |
---|
586 | |
---|
587 | <p><hr><a href="http://www.ncnr.nist.gov/staff/toby/">Brian Toby</a> (<a href="mailto:brian.toby@nist.gov">Brian.Toby@NIST.GOV</a>) |
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588 | <br> |
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589 | $Revision: 497 $ $Date: 2009-12-04 23:07:09 +0000 (Fri, 04 Dec 2009) $ |
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590 | </body> |
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591 | </html> |
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