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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<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
24<TR><TH><A Href="expgui1.html">Next page</A>
25</TH></TR></TABLE><BR CLEAR=ALL>
26
27<center><h1>
28EXPGUI<BR>
29A Graphical User Interface for
30<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
31GSAS</A>
32</h1></center>
33<P><P>
34EXPGUI is a graphical interface for the
35<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
36GSAS</A> package.
37It allows two types of actions:
38it can be used to directly modify the GSAS
39experiment file with a graphical user interface (GUI) and
40it can be used to invoke the programs inside the
41GSAS package such as EXPEDT, GENLES, FOURIER...
42These programs can be run from a menu or in many cases by pressing buttons.
43
44<P>
45This documentation describes the different actions that
46can be accomplished with the different panes and the
47contents of the menus. Other documents about EXPGUI are:
48<a name="installation"></A>
49<A HREF="expgui_Win_readme.html">
50Installation notes for Windows</A>,
51<A HREF="expgui_Unix_readme.html">
52Installation notes for UNIX</A>,
53<A HREF="expgui_cfg.html">
54Customization notes</A> and two example tutorials: for
55<A HREF="tutorial1/index.html">
56TOF</A>
57and
58<A HREF="tutorial2/index.html">
59constant-wavelength neutron</A>.
60Note that screen images in this document are not updated as frequently as the
61text.
62<hr>
63
64<h2>A. Experiment file editing</h2>
65<P>
66<DL><DL>
67When an experiment (.EXP) file is read, a copy is made in local
68computer memory. The values in memory can then be edited
69by selecting different
70panes ("pages" or "panels") from the tabbed list, where
71each pane is reserved for a different section of the .EXP file.
72The changes values are written back out to the .EXP file when the
73"File/Save" or "File/Save as" <A Href="expguic.html#1">menu bar options</A>
74are used. The .EXP file is also automatically written before running any GSAS
75programs, such as GENLES or EXPEDT.
76
77<center><B>
78<br>The notebook pane tabs.
79<br><img SRC="panebar1.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
80</center></B>
81More information about each pane can be found using the links below.
82
83<A Href="expgui1.html">
84<h3>A.1 Least Squares (LS) Controls Pane</h3>
85</A><A Href="expgui2.html">
86<h3>A.2 Phase Pane</h3> 
87</A><A Href="expgui3.html">
88<h3>A.3 Histogram pane</h3> 
89</A><A Href="expgui4.html">
90<h3>A.4 Scaling pane</h3> 
91</A><A Href="expgui5.html">
92<h3>A.5 Profile pane</h3> 
93</A><A Href="expgui6.html">
94<h3>A.6 Constraints pane</h3>
95</A><A Href="expgui7.html">
96<h3>A.7 Preferential Orientation Pane</h3>
97</A>
98<P>
99<img SRC="rederror.gif" align=LEFT BORDER=3 alt="EXPGUI Screen snapshot">
100<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
101Values changed in the entry boxes in these panes are
102immediately transferred to the "in memory" copy of the .EXP file, unless
103there is an error in the typed value, (for example if "1..0" is typed, or
104"1.5" is typed where an integer is expected.) When a value is invalid, it is
105not saved. In this case, the text is turned red, to indicate
106that an error is present, as shown in the figure to the left, where "90.000x"
107has been entered for alpha.
108<br clear=all>
109</DL></DL>
110<h2>B. Shortcuts</h2></a>
111<a name="multiplehistogram">
112<h3>B.1 Multiple Histogram Selection</h3></a>
113<DL><DL>
114This mode allows parameters to be changed for groups of
115histograms.
116When the "Multiple Histogram Selection" mode is off,
117it is possible to modify parameters
118and refinement flags for only a single histogram, but
119the other settings allow groups of histograms
120to be selected and modified.
121<A href="#mouseactions">(see Mouse Actions)</A>.
122<P>
123It does not make sense, however, to globally modify
124instrument-related parameters and flags for different
125histogram types.
126So global actions can be limited to a single class
127of histogram types (e.g. TOF, CW Neutron,...), which
128allows these parameters to be set for groups of
129similar histograms. Thus, if this mode is set to "All"
130the Histogram and Profile panes are disabled.
131<P>
132The setting for "Multiple Histogram Selection" mode is
133displayed above each histogram selection box and is
134selected using the "Multiple Hist. Selection" item on the
135Options menu to create a submenu or by clicking on the display.
136Note that another option in this "Multiple Hist. Selection"
137submenu is an option "Group Phases Together" that controls how
138EXPGUI treats phases having
139the same profile type that is used when multiple histograms are selected. If
140the "Group Phases Together" option is on, then the refinement flags for
141all phases with the same histogram types are grouped together, when possible.
142If this option is off, phases are treated separately.
143<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
144If the left mouse button is used to click on the selection mode display,
145the mode is cycled between the available modes. If the right mouse
146button is used, the mode is reset, to disable multiple histogram selection.
147<p>
148<a name="mouseactions">
149</DL></DL>
150<h3>B.2 Mouse Actions</h3></a>
151<DL><DL>
152A range of atoms or (in multiple selection mode) histograms may be
153selected by dragging (holding down) the left mouse button. It is also
154possible to select a range by using the Shift key with the left mouse
155button. To select or deselect individual entries, use the Control key
156with the left mouse button. Pressing the right mouse button selects all
157entries in a list.
158</DL></DL>
159
160<h2>C. Menu Commands and Programs</h2>
161<p>
162GSAS programs are invoked either through use of the menu bar
163<center><B>
164<br>The menu bar.
165<br><img SRC="menubar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
166</center></B>
167or by "pressing" a button on the button bar. The button bar
168simply provides an easy way to access commonly used
169actions on the menu bar. Users can
170<A HREF="expgui_cfg.html">
171configure the menu bar</A> to include their own preferred actions and, with
172some knowledge of the program and Tcl/Tk,
173add their own commands to the menu bar or button bar.
174
175<center><B>
176<br>The button bar.
177<br><img SRC="buttonbar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
178</center></B>
179
180A description of the EXPGUI menus follows. Use the links to obtain
181more information, including a very
182brief description of the function of each menu option.
183Note that an option may appear under more than one menu.
184
185<DL><DL>
186
187<A Href="expguic.html#1">
188<H3>C.1 File Menu</H3>
189</A>
190<DL><DL>
191The options on the File menu as is the custom contains the commands
192for reading and writing experiment files, as well as starting
193and ending the program.
194</DL></DL>
195
196<A Href="expguic.html#2">
197<h3>C.2 Options Menu</h3>
198</A>
199<DL><DL>
200This menu contains options that determine how EXPGUI runs.
201</DL></DL>
202
203<A Href="expguic.html#3">
204<h3>C.3 Powder Menu</h3>
205</A>
206<DL><DL>
207This menu contains links to GSAS programs used for powder diffraction
208analysis.
209</DL></DL>
210
211<A Href="expguic.html#4">
212<h3>C.4 Single Crystal Menu</h3>
213</A>
214<DL><DL>
215This menu contains links to GSAS programs used for
216single-crystal diffraction analysis.
217</DL></DL>
218
219<A Href="expguic.html#5">
220<h3>C.5 Graphics Menu</h3>
221</A>
222<DL><DL>
223This menu contains links to several GSAS and
224two non-GSAS (liveplot and widplt)
225programs used for graphical display of data and results.
226</DL></DL>
227
228<A Href="expguic.html#6">
229<h3>C.6 Results Menu</h3>
230</A>
231<DL><DL>
232This menu contains links to several GSAS and
233one non-GSAS (lstview)
234programs used for analysis of results.
235</DL></DL>
236
237<A Href="expguic.html#7">
238<h3>C.7 Calculations Menu</h3>
239</A>
240<DL><DL>
241This menu contains programs for useful crystallographic computations.
242</DL></DL>
243
244<A Href="expguic.html#8">
245<h3>C.8 Import/Export Menu</h3>
246</A>
247<DL><DL>
248This menu contains utilities for importing information into GSAS and
249exporting.
250</DL></DL>
251</DL></DL>
252
253<h2>D. EXPGUI Utility Programs</h2></a>
254<DL><DL>
255<P><B>LSTVIEW</B>
256
257<P>lstview is used to browse through the GSAS output listing. It is
258invoked by the "lstview" command in the GUI.
259<CENTER><IMG SRC="textview.gif" alt="EXPGUI Screen snapshot"></CENTER>
260
261
262<P><B>LIVEPLOT</B>
263
264<P>liveplot shows the observed, calculated and difference plots for powder
265refinements. The plot is updated as the refinement progresses. The mouse can
266be used to zoom in on sections of the plot.
267Liveplot uses the <A href="#blt">BLT</A> graphics package.
268<CENTER><IMG SRC="liveplot.gif" alt="EXPGUI Screen snapshot"></CENTER>
269<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
270LIVEPLOT can now be enhanced to superimpose peak locations for
271input unit cells or peaks from JCPDS/ICDD entries.
272See the <A HREF="expgui_cfg.html#liveplot">
273LIVEPLOT customization information</A> 
274or read file <tt>expgui_cfg.html</tt> in the <tt>gsas/tcl/doc</tt> directory.
275<P>
276LIVEPLOT gets the current diffraction information by running the TCLDUMP program, if installed, or
277HSTDUMP otherwise. The TCLDUMP program has been optimized for use with LIVEPLOT and offers a number of extra
278options that are not available when HSTDUMP is used: plots can be displayed in the native units (2Theta/TOF/KeV), or
279in 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 alt="New!">
280reflection tickmarks can be displayed by pressing "H" or "h" while the
281mouse is near a reflection (holding the shift key while
282pressing the left mouse button also works).
283See the installation instructions for installing TCLDUMP.
284<P><B>WIDPLT</B>
285
286<P>WIDPLT can be used to plot the actual peak widths generated by the profile
287parameters used in GSAS.
288It is possible to define reference curves
289that are loaded automatically.
290WIDPLT uses the <A href="#blt">BLT</A> graphics package.
291<CENTER><IMG SRC="widplt.gif" alt="EXPGUI Screen snapshot"></CENTER>
292<BR> 
293</DL></DL>
294
295<A name=blt>
296<H2>
297BLT</H2>
298The BLT graphics package is used by the WIDPLT and LIVEPLOT routines. If the
299package can not be loaded these routines, an error message,
300"Error -- Unable to load the BLT package", will be displayed. A frequent
301problem is the package is installed, but not configured so that common
302support routines are loaded automatically. If this is the case,
303a message, "BLT Setup Error: could not access a Blt_ routine...",
304will be displayed.
305Please see
306<A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
307http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html
308</A> for more information on installation of BLT.
309
310<H2>
311Acknowledgements</H2>
312Praise to Larson and
313<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm">
314Von Dreele</A> for GSAS, <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.scriptics.com/">Ousterhout</A>
315for Tcl/Tk,
316Przemek Klosowski</A>
317for convincing me to learn Tcl/Tk
318and Jonathan Wasserman for helping get this project started.
319Large sections of the Preferred Orientation GUI were written by
320Pamela Whitfield of the NRC (Canada).
321<P>
322<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
323GSAS</A>
324is 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">
325Robert B. Von Dreele</A>, MS-H805,
326Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions
327or kudos concerning GSAS should be sent to Robert B. Von Dreele at
328<A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A>
329EXPGUI is written by Brian H. Toby of the NIST Center for Neutron Research,
330<A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A> 
331with help from Jonathan Wasserman.
332
333<P>GSAS is Copyright, 1984-2000, by
334the Regents of the University of California.
335The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36)
336by the Los Alamos National Laboratory, which is operated by the University
337of California for the U.S. Department of Energy. The U.S. Government is
338licensed to use, reproduce, and distribute this software. Permission is
339granted to the public to copy and use this software without charge, provided
340that this notice and any statement of authorship are reproduced on all
341copies. Neither the Government nor the University makes any warranty, express
342or implied, or assumes any liability or responsibility for the use of this
343software.
344
345<P>EXPGUI is not subject to copyright. Have fun with it. Modify it. Write
346new sections and make them available to the rest of the world.
347
348<p>Neither the U.S. Government nor any author makes any warranty,
349expressed or implied, or assumes any liability or responsibility
350for the use of this information or the software described
351here. Brand names cited here are used for
352identification purposes and do not consitute an endorsement by NIST.
353
354<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
355<TR><TH><A Href="expgui1.html">Next page</A>
356</TH></TR></TABLE><BR CLEAR=ALL>
357
358<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>)
359<br>
360$Revision: 291 $ $Date: 2009-12-04 23:03:36 +0000 (Fri, 04 Dec 2009) $
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