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1<html>
2<head>
3   <META NAME="Author" CONTENT="Brian H. Toby">
4   <title>EXPGUI</title>
5</head>
6<BODY BGCOLOR="#FFFFFF">
7
8<A HREF=http://www.ncnr.nist.gov>
9<IMG SRC="http://www.ncnr.nist.gov/images/ncnrtrans.gif" 
10alt="Link to NIST Center for Neutron Research home page"
11ALIGN=RIGHT></A>
12<A HREF=http://www.nist.gov>
13<IMG SRC="http://www.ncnr.nist.gov/images/webidblue_2lineright.gif" 
14alt="Link to National Institute of Standards & Technology home page"
15ALIGN=LEFT></A>
16<CENTER>
17<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
18<IMG SRC="tcltklogo100.gif" 
19alt="Link to Tcl/Tk information">
20</CENTER></A>
21<hr>
22
23<center><h1>
24EXPGUI<BR>
25A Graphical User Interface for
26<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
27GSAS</A>
28</h1></center>
29<P><P>
30EXPGUI is a graphical interface for the
31<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
32GSAS</A> package.
33It allows two types of actions:
34it can be used to directly modify the GSAS
35experiment file with a graphical user interface (GUI) and
36it can be used to invoke the programs inside the
37GSAS package such as EXPEDT, GENLES, FOURIER...
38These programs can be run from a menu or in many cases by pressing buttons.
39
40<P>
41This documentation describes the different actions that
42can be accomplished with the different panes and the
43contents of the menus. Other documents about EXPGUI are:
44<a name="installation"></A>
45<A HREF="expgui_Win_readme.html">
46Installation notes for Windows</A>,
47<A HREF="expgui_Unix_readme.html">
48Installation notes for UNIX</A>,
49<A HREF="expgui_cfg.html">
50Customization notes</A> and two example tutorials: for
51<A HREF="tutorial1/index.html">
52TOF</A>
53and
54<A HREF="tutorial2/index.html">
55constant-wavelength neutron</A>.
56Note that screen images in this document are not updated as frequently as the
57text.
58<hr>
59
60<h2>A. Experiment file editing</h2>
61<P>
62Different sections of the .EXP file can be edited by selecting different
63panes ("pages" or "panels") from the tabbed list.
64<center><B>
65<br>The notebook pane tabs.
66<br><img SRC="panebar1.gif"  BORDER=3 >
67</center></B>
68More information about each pane can be found using the links below.
69
70<A Href="expgui1.html">
71<h3>A.1 Least Squares (LS) Controls Pane</h3>
72</A><A Href="expgui2.html">
73<h3>A.2 Phase Pane</h3> 
74</A><A Href="expgui3.html">
75<h3>A.3 Histogram pane</h3> 
76</A><A Href="expgui4.html">
77<h3>A.4 Scaling pane</h3> 
78</A><A Href="expgui5.html">
79<h3>A.5 Profile pane</h3> 
80</A><A Href="expgui6.html">
81<h3>A.6 Constraints pane</h3>
82</A><A Href="expgui7.html">
83<h3>A.7 Preferential Orientation Pane</h3></a>
84</A>
85<P>
86<h2>B. Shortcuts</h2></a>
87<a name="multiplehistogram">
88<h3>B.1 Multiple Histogram Selection</h3></a>
89<DL><DL>
90This mode allows parameters to be changed for groups of
91histograms.
92When the "Multiple Histogram Selection" mode is off,
93it is possible to modify parameters
94and refinement flags for only a single histogram, but
95the other settings allow groups of histograms
96to be selected and modified.
97<A href="#mouseactions">(see Mouse Actions)</A>.
98<P>
99It does not make sense, however, to globally modify
100instrument-related parameters and flags for different
101histogram types.
102So global actions can be limited to a single class
103of histogram types (e.g. TOF, CW Neutron,...), which
104allows these parameters to be set for groups of
105similar histograms. Thus, if this mode is set to "All"
106the Histogram and Profile panes are disabled.
107<P>
108The setting for "Multiple Histogram Selection" mode is
109displayed above each histogram selection box and is
110selected using the "Multiple Hist. Selection" item on the
111Options menu to create a submenu or by clicking on the display.
112Note that another option in this "Multiple Hist. Selection"
113submenu is an option "Group Phases Together" that controls how
114EXPGUI treats phases having
115the same profile type that is used when multiple histograms are selected. If
116the "Group Phases Together" option is on, then the refinement flags for
117all phases with the same histogram types are grouped together, when possible.
118If this option is off, phases are treated separately.
119<IMG SRC="new.gif" HEIGHT=13 WIDTH=36>
120If the left mouse button is used to click on the selection mode display,
121the mode is cycled between the available modes. If the right mouse
122button is used, the mode is reset, to disable multiple histogram selection.
123<p>
124<a name="mouseactions">
125</DL></DL>
126<h3>B.2 Mouse Actions</h3></a>
127<DL><DL>
128A range of atoms or (in multiple selection mode) histograms may be
129selected by dragging (holding down) the left mouse button. It is also
130possible to select a range by using the Shift key with the left mouse
131button. To select or deselect individual entries, use the Control key
132with the left mouse button. Pressing the right mouse button selects all
133entries in a list.
134</DL></DL>
135
136<h2>C. Menu Commands and Programs</h2>
137<p>
138GSAS programs are invoked either through use of the menu bar
139<center><B>
140<br>The menu bar.
141<br><img SRC="menubar.gif" BORDER=3 >
142</center></B>
143or by "pressing" a button on the button bar. The button bar
144simply provides an easy way to access commonly used
145actions on the menu bar. Users can
146<A HREF="expgui_cfg.html">
147configure the menu bar</A> to include their own preferred actions and, with
148some knowledge of the program and Tcl/Tk,
149add their own commands to the menu bar or button bar.
150
151<center><B>
152<br>The button bar.
153<br><img SRC="buttonbar.gif" BORDER=3 >
154</center></B>
155
156A description of the EXPGUI menus follows. Use the links to obtain
157more information, including a very
158brief description of the function of each menu option.
159Note that an option may appear under more than one menu.
160
161<DL><DL>
162
163<A Href="expguic.html#1">
164<H3>C.1 File Menu</H3>
165</A>
166<DL><DL>
167The options on the File menu as is the custom contains the commands
168for reading and writing experiment files, as well as starting
169and ending the program.
170</DL></DL>
171
172<A Href="expguic.html#2">
173<h3>C.2 Options Menu</h3>
174</A>
175<DL><DL>
176This menu contains options that determine how EXPGUI runs.
177</DL></DL>
178
179<A Href="expguic.html#3">
180<h3>C.3 Powder Menu</h3>
181</A>
182<DL><DL>
183This menu contains links to GSAS programs used for powder diffraction
184analysis.
185</DL></DL>
186
187<A Href="expguic.html#4">
188<h3>C.4 Single Crystal Menu</h3>
189</A>
190<DL><DL>
191This menu contains links to GSAS programs used for
192single-crystal diffraction analysis.
193</DL></DL>
194
195<A Href="expguic.html#5">
196<h3>C.5 Graphics Menu</h3>
197</A>
198<DL><DL>
199This menu contains links to several GSAS and
200two non-GSAS (liveplot and widplt)
201programs used for graphical display of data and results.
202</DL></DL>
203
204<A Href="expguic.html#6">
205<h3>C.6 Results Menu</h3>
206</A>
207<DL><DL>
208This menu contains links to several GSAS and
209one non-GSAS (lstview)
210programs used for analysis of results.
211</DL></DL>
212
213<A Href="expguic.html#7">
214<h3>C.7 Calculations Menu</h3>
215</A>
216<DL><DL>
217This menu contains programs for useful crystallographic computations.
218</DL></DL>
219
220<A Href="expguic.html#8">
221<h3>C.8 Import/Export Menu</h3>
222</A>
223<DL><DL>
224This menu contains utilities for importing information into GSAS and
225exporting.
226</DL></DL>
227</DL></DL>
228
229<h2>D. EXPGUI Utility Programs</h2></a>
230<DL><DL>
231<P><B>LSTVIEW</B>
232
233<P>lstview is used to browse through the GSAS output listing. It is
234invoked by the "lstview" command in the GUI.
235<CENTER><IMG SRC="textview.gif"></CENTER>
236
237
238<P><B>LIVEPLOT</B>
239
240<P>liveplot shows the observed, calculated and difference plots for powder
241refinements. The plot is updated as the refinement progresses. The mouse can
242be used to zoom in on sections of the plot.
243Liveplot uses the <A href="#blt">BLT</A> graphics package.
244<CENTER><IMG SRC="liveplot.gif"></CENTER>
245<IMG SRC="new.gif" HEIGHT=13 WIDTH=36>
246LIVEPLOT can now be enhanced to superimpose peak locations for
247input unit cells or peaks from JCPDS/ICDD entries.
248See the <A HREF="expgui_cfg.html#liveplot">
249LIVEPLOT customization information</A> 
250or read file <tt>expgui_cfg.html</tt> in the <tt>gsas/tcl/doc</tt> directory.
251<P>
252LIVEPLOT gets the current diffraction information by running the TCLDUMP program, if installed, or
253HSTDUMP otherwise. The TCLDUMP program has been optimized for use with LIVEPLOT and offers a number of extra
254options that are not available when HSTDUMP is used: plots can be displayed in the native units (2Theta/TOF/KeV), or
255in d-space or Q; fixed plus fitted background curves are shown in green; if reflection tickmarks are displayed, <IMG SRC="new.gif" HEIGHT=13 WIDTH=36>
256reflection tickmarks can be displayed by pressing "H" or "h" while the
257mouse is near a reflection (holding the shift key while
258pressing the left mouse button also works).
259See the installation instructions for installing TCLDUMP.
260<P><B>WIDPLT</B>
261
262<P>WIDPLT can be used to plot the actual peak widths generated by the profile
263parameters used in GSAS.
264It is possible to define reference curves
265that are loaded automatically.
266WIDPLT uses the <A href="#blt">BLT</A> graphics package.
267<CENTER><IMG SRC="widplt.gif"></CENTER>
268<BR> 
269</DL></DL>
270
271<A name=blt>
272<H2>
273BLT</H2>
274The BLT graphics package is used by the WIDPLT and LIVEPLOT routines. If the
275package can not be loaded these routines, an error message,
276"Error -- Unable to load the BLT package", will be displayed. A frequent
277problem is the package is installed, but not configured so that common
278support routines are loaded automatically. If this is the case,
279a message, "BLT Setup Error: could not access a Blt_ routine...",
280will be displayed.
281Please see
282<A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
283http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html
284</A> for more information on installation of BLT.
285
286<H2>
287Acknowledgements</H2>
288Praise to Larson and
289<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm">
290Von Dreele</A> for GSAS, <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.scriptics.com/">Ousterhout</A>
291for Tcl/Tk,
292Przemek Klosowski</A>
293for convincing me to learn Tcl/Tk
294and Jonathan Wasserman for helping get this project started.
295Large sections of the Preferred Orientation GUI were written by
296Pamela Whitfield of the NRC (Canada).
297<P>
298<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
299GSAS</A>
300is 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">
301Robert B. Von Dreele</A>, MS-H805,
302Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions
303or kudos concerning GSAS should be sent to Robert B. Von Dreele at
304<A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A>
305EXPGUI is written by Brian H. Toby of the NIST Center for Neutron Research,
306<A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A> 
307with help from Jonathan Wasserman.
308
309<P>GSAS is Copyright, 1984-2000, by
310the Regents of the University of California.
311The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36)
312by the Los Alamos National Laboratory, which is operated by the University
313of California for the U.S. Department of Energy. The U.S. Government is
314licensed to use, reproduce, and distribute this software. Permission is
315granted to the public to copy and use this software without charge, provided
316that this notice and any statement of authorship are reproduced on all
317copies. Neither the Government nor the University makes any warranty, express
318or implied, or assumes any liability or responsibility for the use of this
319software.
320
321<P>EXPGUI is not subject to copyright. Have fun with it. Modify it. Write
322new sections and make them available to the rest of the world.
323
324<p>Neither the U.S. Government nor any author makes any warranty,
325expressed or implied, or assumes any liability or responsibility
326for the use of this information or the software described
327here. Brand names cited here are used for
328identification purposes and do not consitute an endorsement by NIST.
329
330<p><a href="http://www.ncnr.nist.gov/staff/toby/">Brian Toby</a> (<a href="mailto:brian.toby@nist.gov">Brian.Toby@NIST.GOV</a>)
331<br>
332$Revision: 226 $ $Date: 2009-12-04 23:02:30 +0000 (Fri, 04 Dec 2009) $
333</body>
334</html>
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