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1<html>
2<head>
3   <title>EXPGUI</title>
4   <meta name="keywords" content="crystallography, Rietveld, diffraction,
5   GSAS, EXPGUI">
6</HEAD>
7<style>
8A:link {text-decoration:none}
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11
12<BODY BGCOLOR="#FFFFFF"
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16<?
17   include("/var/www/include/navigation.inc");
18   include("/var/www/include/utility.inc");
19?>
20<blockquote><font face="arial, helvetica, sans-serif">
21
22<center><h1>
23<HR noshade width="75%" size="2" align="center">
24EXPGUI<BR>
25A Graphical User Interface for
26<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
27GSAS</A>
28<HR noshade width="75%" size="2" align="center">
29</h1></center>
30<P><P>
31<I><B>
32<blockquote>
33For the impatient:
34<A HREF="../downloads.html">
35Download links</A>
36</blockquote>
37</I></B>
38<P><P>
39EXPGUI is a graphical interface for the
40Los Alamos
41<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
42GSAS</A> package.
43EXPGUI does two things:
44it can be used to directly modify the GSAS
45experiment file with a graphical user interface (GUI) and
46it can be used to invoke the programs inside the
47GSAS package such as EXPEDT, GENLES, FOURIER...
48These programs can be run from a menu or in many cases by pressing buttons.
49EXPGUI is written using the
50<A href="#tcltk">Tcl/Tk</A> scripting language.
51<P>
52This web page describes the different actions that
53can be accomplished with the different panels and the
54contents of the menus. The table below contains links to the other
55web accessible documentation.
56<P>
57<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=CENTER>
58<TR><TH BGCOLOR="#F0F0F0" rowspan=3>GUI Sections</TH>
59<TH><A Href="expgui1.html">Least Squares</A></TH>
60<TH><A Href="expgui2.html">Phase info</A></TH>
61<TH><A Href="expgui3.html">Histogram info</A></TH>
62</TR>
63<TR>
64<TH><A Href="expgui4.html">Scaling info</A></TH>
65<TH><A Href="expgui5.html">Profile terms</A></TH>
66<TH><A Href="expgui6.html">Constraints</A></TH>
67</TR>
68<TR>
69<TH><A Href="expgui7.html">Preferred Orientation</A></TH>
70<TH><A Href="expguic.html">Menus</A></TH>
71<TH>&nbsp;</TH>
72</TR>
73<TR><TH BGCOLOR="#F0F0F0" rowspan=3>Utilities:</TH>
74<TH><A Href="liveplot.html">LIVEPLOT</A></TH>
75<TH><A Href="liveplot.html">BKGEDIT</A></TH>
76<TH><A Href="excledt.html">EXCLEDT</A></TH>
77</TR>
78<TR>
79<TH><A Href="#WIDPLT">WIDPLT</A></TH>
80<TH><A Href="#ABSPLT">ABSPLT</A></TH>
81<TH><A Href="#INSTEDIT">INSTEDIT</A></TH>
82</TR>
83<TR>
84<TH><A Href="gsas2cif.html">CIF export</A></TH>
85<TH>&nbsp;</TH>
86<TH>&nbsp;</TH>
87</TR>
88<TR><TH BGCOLOR="#F0F0F0" rowspan=2>Installation Notes:</TH>
89<TH><A Href="expgui_Unix_readme.html">Unix</A></TH>
90<TH><A Href="expgui_Win_readme.html">Windows</A></TH>
91<TH>
92<A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial3">
93<A Href="osx.html">Mac OS X</A></TH>
94</TR><TR>
95<TH><A Href="expgui_cfg.html">Customization</A></TH>
96<TH>&nbsp;</TH>
97<TH>&nbsp;</TH>
98</TR>
99<TR><TH BGCOLOR="#F0F0F0">Tutorials:</TH>
100<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial3">
101NIST<BR>Neutron data</A></TH>
102<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial1/index.html">GSAS Manual<BR>Example #1 (TOF)</A></TH>
103<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial2/index.html">GSAS Manual<BR>Example #2 (Garnet)</A></TH>
104</TR>
105<TR><TH BGCOLOR="#F0F0F0">Messages:</TH>
106<TH><A Href="expguierr.html#Error">Error</A></TH>
107<TH><A Href="expguierr.html#Warn">Warning</A></TH>
108<TH><A Href="expguierr.html#Info">Informational</A></TH>
109</TR>
110<TR><TH BGCOLOR="#F0F0F0">Other:</TH>
111<TH><A Href="expgui_intro.html">Introduction</A></TH>
112<TH><A Href="wishlist.html">Recent & Planned<BR>Improvements</A></TH>
113<TH><A Href="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf">
114<I>J. Appl. Cryst.</i><BR>article</A></TH>
115</TR>
116</TABLE><BR CLEAR=ALL>
117<P>
118<B>Citations.</B>
119The appropriate citations to be used for GSAS and EXPGUI are:
120<UL>
121<LI>
122A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)",
123Los Alamos National Laboratory Report LAUR 86-748 (2000).
124<A HREF="http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/manual/GSASManual.pdf">
125[link to PDF copy of manual]
126</A>
127<LI>
128B. H. Toby, <i>EXPGUI</i>, a graphical user interface for <i>GSAS</i>,
129<i>J. Appl. Cryst.</i> <b>34</b>, 210-213 (2001).
130<A HREF="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf">
131[link to PDF file]
132</A>
133</UL>
134<P>
135<B>Mailing List.</B>
136There is a mailing list for users of EXPGUI for news about about new
137features, bug fixes in EXPGUI, etc.
138<A href="http://www.aps.anl.gov/mailman/listinfo/expgui">Subscription info</A>
139<P>
140<hr>
141
142<h2>A. Experiment file editing</h2>
143<P>
144<DL><DL>
145When an experiment (.EXP) file is read, a copy is made in local
146computer memory. In most cases, values are changed in this
147"in memory" copy of the experiment file
148as this information is changed by the user on the screen.
149<img SRC="rederror.gif" align=LEFT BORDER=3 alt="EXPGUI Screen snapshot">
150<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
151If there is an error in the typed value, (for example if "1..0" is typed, or
152"1.5" is typed where an integer is expected), these values are
153not saved. In this case, the text is turned red, to indicate
154that an error is present, as shown in the figure to the left, where "90.000x"
155has been entered for alpha.
156The edited version of the experiment file is written back out to
157disk when the "File/Save" or "File/Save as"
158<A Href="expguic.html#1">menu bar options</A>
159are used. The File/Save operation is done automatically before any GSAS
160programs, such as GENLES or EXPEDT, are run.
161<P>
162
163Since the GSAS experiment file is quite complex,
164values are grouped together by function, approximately
165following the outline of the EXPEDT program.
166Each set of values is given a
167"tabbed panel" on a window that has the appearance of a notebook (see below).
168<center><B>
169<br>The notebook panel tabs.
170<br><img SRC="panebar1.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
171</center></B>
172In some cases, where values are
173too numerous or complex to fit onto the notebook panel, one or more buttons
174may be present on a panel that will create a separate window,
175where the associated values can be modified.
176These values are not recorded in the
177"in memory" copy of the experiment file unless the "Save" button on this window
178is pressed. If "Cancel" is pressed, no changes are made.
179Each notebook panel is listed below with a link to the web page documenting
180that panel.
181
182<A Href="expgui1.html">
183<h3>A.1 Least Squares (LS) Controls Panel</h3>
184</A><A Href="expgui2.html">
185<h3>A.2 Phase Panel</h3> 
186</A><A Href="expgui3.html">
187<h3>A.3 Histogram panel</h3> 
188</A><A Href="expgui4.html">
189<h3>A.4 Scaling panel</h3> 
190</A><A Href="expgui5.html">
191<h3>A.5 Profile panel</h3> 
192</A><A Href="expgui6.html">
193<h3>A.6 Constraints panel</h3>
194</A><A Href="expgui7.html">
195<h3>A.7 Preferential Orientation Panel</h3>
196</A>
197<br clear=all>
198</DL></DL>
199<h2>B. Shortcuts</h2></a>
200<a name="multiplehistogram">
201<h3>B.1 Multiple Histogram Selection</h3></a>
202<DL><DL>
203This mode allows parameters to be changed for groups of
204histograms.
205When the "Multiple Histogram Selection" mode is off,
206it is possible to modify parameters
207and refinement flags for only a single histogram, but
208the other settings allow groups of histograms
209to be selected and modified.
210<A href="#mouseactions">(see Mouse Actions)</A>.
211<P>
212It does not make sense, however, to globally modify
213instrument-related parameters and flags for different
214histogram types.
215So global actions can be limited to a single class
216of histogram types (e.g. TOF, CW Neutron,...), which
217allows these parameters to be set for groups of
218similar histograms. Thus, if this mode is set to "All"
219the Histogram and Profile panels are disabled.
220<P>
221The setting for "Multiple Histogram Selection" mode is
222displayed above each histogram selection box and is
223selected using the "Multiple Hist. Selection" item on the
224Options menu to create a submenu or by clicking on the display.
225Note that another option in this "Multiple Hist. Selection"
226submenu is an option "Group Phases Together" that controls how
227EXPGUI treats phases having
228the same profile type that is used when multiple histograms are selected. If
229the "Group Phases Together" option is on, then the refinement flags for
230all phases with the same histogram types are grouped together, when possible.
231If this option is off, phases are treated separately.
232<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
233If the left mouse button is used to click on the selection mode display,
234the mode is cycled between the available modes. If the right mouse
235button is used, the mode is reset, to disable multiple histogram selection.
236<p>
237<a name="mouseactions">
238</DL></DL>
239<h3>B.2 Mouse Actions</h3></a>
240<DL><DL>
241A range of atoms or (in multiple selection mode) histograms may be
242selected by dragging (holding down) the left mouse button. It is also
243possible to select a range by using the Shift key with the left mouse
244button. To select or deselect individual entries, use the Control key
245with the left mouse button. Pressing the right mouse button selects all
246entries in a list.
247</DL></DL>
248
249<h2>C. Menu Commands and Programs</h2>
250<p>
251GSAS programs are invoked either through use of the menu bar
252<center><B>
253<br>The menu bar.
254<br><img SRC="menubar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
255</center></B>
256or by "pressing" a button on the button bar. The button bar
257simply provides an easy way to access commonly used
258actions on the menu bar. Users can
259<A HREF="expgui_cfg.html">
260configure the menu bar</A> to include their own preferred actions and, with
261some knowledge of the program and Tcl/Tk,
262add their own commands to the menu bar or button bar.
263
264<center><B>
265<br>The button bar.
266<br><img SRC="buttonbar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
267</center></B>
268
269<h3>Invoking of GSAS programs</h3>
270When GSAS programs are invoked, in most cases EXPGUI is suspended while
271the GSAS program is run in a terminal (or DOS) window. When the terminal
272window is closed, EXPGUI is restarted. If desired (see the
273<A Href="expguic.html#Autoicon">
274"Iconify during GSAS"</A>
275option) while this occurs, EXPGUI can be made into an icon
276to save screen space.
277<P>
278<img src="powpref4a.gif" align=left alt="EXPGUI Screen snapshot">
279Once the GSAS program has finished, if the program has modified
280the .EXP file,
281<a Href="expguierr.html#Overwrite">
282"File has been modified..."</a>message box
283similar to the one to the left is displayed (also see the more complete
284discussion on the <a Href="expguierr.html#Overwrite">messages page</A>.
285Note that this message can be avoided if the
286<A Href="expguic.html#Autoupdate">
287"Autoload EXP"</A>
288option is used.
289<BR clear=all>
290<P>
291Note that in both Windows-95 and Windows-NT, a file named <tt>EXPGUI.LCK</tt>
292is created while the GSAS program runs. The presence of this file is used
293to suspend the LIVEPLOT program, since LIVEPLOT has sometimes crashed
294when run at the same time as GENLES (no such problem has been seen in Unix).
295This file is deleted when the GSAS program completes.
296<P>
297<img src="lock.gif" align=left alt="EXPGUI Screen snapshot">
298In Windows-9x, the <a Href="expgui_Win_readme.html#Winexec">Winexec</a>
299package is used to execute a command that creates a DOS window.
300The GSAS programs are then run by a batch file in this DOS window.
301Due to limitations in Tcl/Tk & Windows, the DOS window runs independently
302of EXPGUI, so the lock file (<tt>EXPGUI.LCK</tt>) is also used to suspend
303EXPGUI. While EXPGUI is waiting, the
304<a Href="expguierr.html#lock">
305Please wait...
306</a>
307window shown to the left is displayed. When the GSAS program completes, the
308lock file is deleted, the window automatically disappears and EXPGUI resumes.
309Should a problem arise where the file is not deleted, EXPGUI can be resumed by
310pressing the "Continue" button.
311
312<BR clear=all>
313<h3>GSAS menus</h3>
314
315A description of the EXPGUI menus follows. Use the links to obtain
316more information, including a very
317brief description of the function of each menu option.
318Note that an option may appear under more than one menu.
319
320<DL><DL>
321
322<A Href="expguic.html#1">
323<H3>C.1 File Menu</H3>
324</A>
325<DL><DL>
326The options on the File menu as is the custom contains the commands
327for reading and writing experiment files, as well as starting, 
328ending and controlling the program.
329</DL></DL>
330
331<A Href="expguic.html#2">
332<h3>C.2 Options Menu</h3>
333</A>
334<DL><DL>
335This menu contains options that determine how EXPGUI runs.
336</DL></DL>
337
338<A Href="expguic.html#3">
339<h3>C.3 Powder Menu</h3>
340</A>
341<DL><DL>
342This menu contains links to GSAS programs used for powder diffraction
343analysis.
344</DL></DL>
345
346<A Href="expguic.html#4">
347<h3>C.4 Single Crystal Menu</h3>
348</A>
349<DL><DL>
350This menu contains links to GSAS programs used for
351single-crystal diffraction analysis.
352</DL></DL>
353
354<A Href="expguic.html#5">
355<h3>C.5 Graphics Menu</h3>
356</A>
357<DL><DL>
358This menu contains links to several GSAS and
359non-GSAS programs (such as LIVEPLOT and WIDPLT)
360used for graphical display of data and results.
361</DL></DL>
362
363<A Href="expguic.html#6">
364<h3>C.6 Results Menu</h3>
365</A>
366<DL><DL>
367This menu contains links to several GSAS and
368one non-GSAS (LSTVIEW)
369programs that are used for analysis of results.
370</DL></DL>
371
372<A Href="expguic.html#7">
373<h3>C.7 Calculations Menu</h3>
374</A>
375<DL><DL>
376This menu contains programs for useful crystallographic computations.
377</DL></DL>
378
379<A Href="expguic.html#8">
380<h3>C.8 Import/Export Menu</h3>
381</A>
382<DL><DL>
383This menu contains utilities for importing information into GSAS and
384exporting.
385</DL></DL>
386
387<h2>D. EXPGUI Utility Features</h2></a>
388EXPGUI adds a number of useful functions to the GSAS package. Some,
389but not all, of these features are graphically oriented.
390
391<br clear=all>
392<a name="LSTVIEW"></a>
393<H3>D.1 LSTVIEW</H3>
394
395<DL><DL>
396LSTVIEW is used to browse through the GSAS output listing. It is
397invoked by the "lstview" command in the GUI.
398<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">LSTVIEW can also be used
399to shorten the .LST file by removing older results from the beginning
400of the file.
401<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">LSTVIEW can also be used to plot R-factors and parameter shifts
402as a function of the cycle number.
403<CENTER><IMG SRC="textview.gif" alt="EXPGUI Screen snapshot"></CENTER>
404</DL></DL>
405
406<br clear=all>
407<H3>D.2 LIVEPLOT</H3>
408<DL><DL>
409<A HREF="liveplot.html">LIVEPLOT</A> shows the observed, calculated
410and difference plots for powder
411refinements. The plot is updated as the refinement progresses. The mouse can
412be used to zoom in on sections of the plot.
413LIVEPLOT uses the <A href="#blt">BLT</A> graphics package.
414<CENTER><IMG SRC="liveplot.gif" alt="LIVEPLOT Screen snapshot"></CENTER>
415<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
416LIVEPLOT can now be enhanced to superimpose peak locations for
417input unit cells or peaks from JCPDS/ICDD entries.
418See the <A HREF="liveplot.html">LIVEPLOT web page</A> for
419further documentation, and in particular, the
420See the <A HREF="liveplot.html#customize">
421LIVEPLOT customization information</A>.
422<P>
423</DL></DL>
424<br clear=all>
425<H3>D.3 BKGEDIT</H3>
426<DL><DL>
427<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
428<A HREF="liveplot.html#bkgedit">BKGEDIT</A> is used to
429fit a GSAS background function to a set of fixed
430background points that are input using the mouse.
431The mouse can also be used to zoom in on sections of the plot.
432BKGEDIT uses the <A href="#blt">BLT</A> graphics package.
433<CENTER><IMG SRC="b2.gif" alt="BKGEDIT Screen snapshot"></CENTER>
434See the <A HREF="liveplot.html#bkgedit">BKGEDIT web page</A> for
435further documentation.
436<P>
437</DL></DL>
438<br clear=all>
439<H3>D.4 EXCLEDT</H3>
440<DL><DL>
441<A HREF="excledt.html">EXCLEDT</A> is used to edit the
442range of data used from a histogram. The upper & lower ranges
443can be adjusted to include more data or use less. Also, it is
444possible to remove sections of the data (exclude regions) that
445have known systematic errors that cannot be modeled.
446EXCLEDT uses the <A href="#blt">BLT</A> graphics package.
447<CENTER><IMG SRC="exc1a.gif" alt="EXCLEDT Screen snapshot"></CENTER>
448See the <A HREF="excledt.html">EXECLEDT web page</A> for
449further documentation.
450<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
451EXCLEDT can now be used to change the simulation range for dummy histograms.
452<P>
453</DL></DL>
454
455<br clear=all>
456<a name="WIDPLT"></a>
457<a name="ABSPLT"></a>
458<H3>D.5 WIDPLT and ABSPLT</H3>
459<DL><DL>
460WIDPLT is used to plot the peak widths that are generated by a set
461of GSAS profile terms (constant wavelength equations, only).
462The parameters from each phase & histogram will be
463read from the .EXP file. It is also possible to input parameters manually.
464By creating a special file (<A HREF="expgui_cfg.html#import">
465described in the customization information</A>), it
466is possible to define reference curves
467that are loaded automatically for comparison.
468<CENTER><IMG SRC="widplt.gif" alt="EXPGUI Screen snapshot"></CENTER>
469<P>
470ABSPLT is used to plot the absorption/reflectivity correction for a
471histogram. Values are loaded from the histogram(s), but can be edited manually.
472<P>
473WIDPLT and ABSPLT both use the <A href="#blt">BLT</A> graphics package.
474</DL></DL>
475
476<br clear=all>
477<a name="INSTEDIT"></a>
478<H3>D.6 INSTEDIT</H3>
479<DL><DL>
480
481The INSTEDIT utility is used to edit or create an instrument parameter file.
482At this time it can only be used to edit files for
483constant-wavelength data. The utility can be started from the "Edit File"
484button in the
485<A HREF="expgui3.html#AddHist">"Add New Histogram"</A> dialog, or from the
486the "instedit" option in the Powder menu. In the latter case, the user
487is given the chance to select an input file. If no file is selected,
488a new, empty, file is created. An example INSTEDIT window appears below.
489<P>
490<img SRC="instedit1.gif" align=RIGHT alt="EXPGUI Screen snapshot">
491<br clear=all>
492<P>
493Note that an instrument parameter file is used for a single type of data,
494as is selected by the menu button at the top of the window.
495However, multiple sets of parameters may be included in a
496file, to be used for example with differing operating modes for the
497instrument. Each set of parameters is called a bank in GSAS terminology.
498The radiobuttons on the top of the window are used to select
499which bank's parameters will be viewed.
500The "Add Bank" button adds an additional bank to the file.
501<P>
502The parameters are described briefly below, but in more depth in the
503GSAS manual (for example, pages 158-166 for profile parameters and
504page 221-223 for the details of the instrument parameter file.)
505<P>
506<H5>Bank Parameters</H5>
507The parameters available for each bank are:
508<DL>
509<DT>Title<DD>This probably has no real use.
510<DT>Instrument Name<DD>This string is used for creation of CIFs. It is
511best if this name is unique for each instrument.
512<DT>Primary Wavelength<DD>Note, this value is set automatically when
513the radiation type is selected
514<DT>Zero Correction<DD>This is the shift to be applied to 2theta
515values in centidegrees (degrees/100). This value should probably be
516near zero for Debye-Scherrer geometry instruments (unless known from
517calibration) and will almost always be fixed at zero
518for Bragg-Brentano geometry.
519<DT>
520</DL>
521<I>X-ray only parameters</I>
522<DL>
523<DT>Radiation type<DD>Used with x-rays. The value set here
524determines the anomolous dispersion (f' and f'' values) used.
525<DT>Monochromatic/Dual<DD>Used with x-rays. Set to dual when Kalpha1, Kalpha2
526radiation is present.
527<DT>Secondary Wavelength<DD>Used in "dual" wavelength mode.
528Note, this value is set automatically when the radiation type is selected
529<DT>Wavelength Ratio<DD>Typically 0.5 for typical K alpha 1,2 instruments,
530<<I>i.e.</I>when K alpha 1 is double the intensity of K alpha 2.
531<DT>Polarization Correction<DD>There are three modes for this, where the
532first two modes work similarly. The first mode ("Diffracted Beam")
533is most common. The third mode ("None") is used when
534Lorentz-polaraization corrections are applied to the data prior to its input
535to GSAS. See page 144-145 in the GSAS manual for more information on these
536corrections.
537<DT>Polarization Ratio<DD>In "Diffracted Beam" mode:
538typically 0.5 for lab instruments without monochromators and higher for
539instruments with a diffracted beam; the value depends on the monochromator
540take-off angle. Typically slightly below unity (0.9-0.98) for synchrotron
541instruments. Ask the instrument scientist for the appropriate value.
542</DL>
543<P>
544Each bank in the instrument parameter file has one or more sets of
545profile parameters associated. Set number 1 is the default loaded
546when a histogram is added. Increase the number of sets
547using the "Add profile" button. Select the optimal profile type
548for use with your data for this set, but for most flexibility, define
549default values for all useful profile types (type 1 is of use only for
550CW neutron work) and set these values from fitting a standard with
551minimal broodening. Note that profiles can be read from a GSAS experiment
552file using the "Import profile", which raises a dialog
553such as the one below.
554<P>
555<img SRC="instedit2.gif" align=RIGHT alt="EXPGUI Screen snapshot">
556<br clear=all>
557
558
559</DL></DL>
560
561<br clear=all>
562<a name="ConvertUnix"></a>
563<a name="ConvertWin"></a>
564<h3>D.7 File Conversions</h3> 
565<DL><DL>
566<P>
567GSAS data, experiment and instrument parameter files are
568expected to have a format with exactly 80 characters per line followed
569by a carriage return and then a linefeed (82 characters total per line).
570Files in this format can be read in "Direct Access" mode.
571Recent versions of GSAS will attempt to detect and repair files that
572are not in this format, but if the file is incorrectly formatted and
573by chance the length of the file is divisible by 82, the problem in the
574file format will not be detected.
575The Convert menu
576in can be used to convert files into the correct format.
577The original version of the
578file is retained and renamed.
579<P>
580</DL></DL>
581
582<br clear=all>
583<a name="Composition"></a>
584<h3>D.8 Compute Composition</h3> 
585<DL><DL>
586The composition box shows the unit cell and asymmetric unit composition
587for all phases in a material. Site multiplicities and occupancies are
588taken into account.
589</DL></DL>
590
591<br clear=all>
592<a name="DeleteHistoryRecords"></a>
593<h3>D.9 Delete History Records</h3> 
594<DL><DL>
595Every time a GSAS program (including EXPGUI) is run, an entry is added to
596the "history records" in the .EXP file. After 999 entries have been written,
597no more can be added to the file. Further, reading large numbers of history
598records can slow the GSAS programs
599(this is less of a problem on faster computers). For these reasons, it may be
600a good idea to prune the older history records from the file. If more than 100
601history records are found in an experiment file, EXPGUI suggests that the
602older history entries be deleted. Alternately the File/EraseHistory command
603can be used to invoke the this option.
604<P>
605On the dialog the number of history records to be retained is specified.
606Also, after records have been deleted, the remaining records can be renumbered
607starting with 1, so that the 999 record limit is not reached.
608</DL></DL>
609
610<h2>E. Coordinate Export & Import Features</h2></a>
611EXPGUI can be used to read coordinates in formats not
612supported in GSAS. Coordinates can also be exported in a variety of
613formats as well.
614
615<A name="import">
616<h3>E.1 Coordinate Import Formats</h3> 
617Coordinates can be imported using the
618<A HREF="expgui2.html#addphase">"Add Phase"</A>,
619<A HREF="expgui2.html#addatoms">"Add Atoms"</A> or
620<A HREF="expgui2.html#replacephase">"Replace Phase"</A> 
621buttons on the <A HREF="expgui2.html">Phase Panel</A>, by choosing
622the format from the pull-down list to the right of the
623"Import atoms/phase from" button. The formats currently supported
624are listed below.
625Note that it is relatively easy to add new routines for
626importing coordinates;
627see the <A HREF="expgui_cfg.html#import">
628customization information</A> for more details.
629<DL><DL>
630<DT><B>Crystallographic Information File (CIF)</B><DD>
631Coordinates can be read from single block or multiblock CIF files
632using DDL1. If more than one block containing coordinates is found in the
633file, a CIF browser is available to help select the desired block.
634<DT><B>PowderCell .CEL files</B><DD>
635This format is used by the DOS and Windows PowderCell program, a valuable
636program for the transformation and visualization of structures.
637<DT><B>GSAS .EXP files</B><DD>
638This routine is used to copy coordinates, unit cell parameters and space group
639information from other GSAS experiment (.EXP) files.
640<DT><B>MSI .xtl format</B><DD>
641<a HREF="#ExportMSI">see below</a>
642<DT><B>PLATON .spf (Standard Parameter File) format</B><DD>
643<a HREF="#ExportSPF">see below</a>
644
645</DL></DL>
646
647<A name="export">
648<h3>E.2 Coordinate Export Formats</h3> 
649Coordinates can be written using the Import/Export=>"Coord Export" menu.
650Note that contents of the submenu will depend on the
651number of export routines found in the EXPGUI directory when the menu
652is first created, thus it is relatively easy to add new routines for
653importing coordinates;
654see the <A HREF="expgui_cfg.html#export">
655customization information</A> for more details.
656<DL><DL>
657<DT><B>Crystallographic Information File (CIF)</B><DD>
658Powder Diffraction Crystallographic Information files (pdCIFs) can
659be created by the GSAS2CIF program. The GSAS2CIF menu item
660invokes this program.
661<a name="ExportMSI"></a>
662<DT><B>MSI .xtl format</B><DD>
663This writes a .xtl file, as is used in Insight-II and
664Cerius2 (Molecular Simulations, Inc.). The routine
665attempts to convert GSAS space group names properly, as well as
666correctly label "Origin 2" setting, however, the naming conversion
667will not work for all valid GSAS space groups. Some effort may be needed
668by the user to get everything worked out correctly.
669<a name="ExportSPF"></a>
670<DT><B>PLATON .spf (Standard Parameter File) format</B><DD>
671This writes a .spf file, as used in
672<A HREF="http://www.cryst.chem.uu.nl/platon/">Platon</A> and
673<A HREF="http://www.cryst.chem.uu.nl/platon/">Pluton</A> by A. L. Spek.
674Some attempt is made to get space group naming right, but there is
675no assurance of quality here.
676<a name="ExportSHELX"></a>
677<DT><B>SHELX .ins format</B><DD>
678This writes coordinates and symmetry, as used in the SHELX-97 program, and
679perhaps as used some other programs, such as CrystalMaker. In addition to
680exporing the coordinates and displacement parameters, the fields that
681are generated are TITL, CELL, LATT, SYMM and SFAC. Note that the
682wavelength, included as the first number on the CELL "card", is set to the
683arbitrary value of 1/2.
684</DL></DL>
685
686<A name=tcltk>
687<H2>
688<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
689Tcl/Tk</A></H2>
690The
691<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
692Tcl/Tk program</A> is a platform-independent scripting language that is
693used to implement most of EXPGUI. This software is available for free
694and must be loaded in order to use EXPGUI. See the
695installation notes for
696<A HREF="expgui_Win_readme.html">Windows</A>,
697and for
698<A HREF="expgui_Unix_readme.html">UNIX</A> for information on how to do this.
699While learning Tcl/Tk is a great thing to do, it is not a requirement
700for using or installing EXPGUI.
701
702<A name=winexec>
703<H3>
704WINEXEC</H3>
705<UL>
706The WINEXEC package is needed under Windows-95 and its offspring
707(-98 and -ME). See the <A HREF="expgui_Win_readme.html">Windows installation
708notes</A> for more details.
709</UL>
710
711<A name=blt>
712<H3>
713BLT Package</H3>
714<UL>
715The BLT graphics package is used by the WIDPLT, LIVEPLOT, BKGEDIT & 
716EXCLEDT routines. If the
717package can not be found by these routines, an error message,
718"Error -- Unable to load the BLT package", will be displayed. It is also
719possible for the package to be installed, but not configured properly.
720If this is the case, a message,
721"BLT Setup Error: could not access a Blt_ routine...", will be displayed.
722This is most common in UNIX and is discussed further in the
723<A HREF="expgui_Unix_readme.html">UNIX installation notes</A>. Also see
724<A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
725http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html
726</A> for more information on installation of BLT.
727</UL>
728
729<A name=La>
730<H3>
731La (Linear Algebra) Package</H3>
732<UL>
733The
734<A HREF="www.hume.com">Hume
735</A>
736Linear Algebra Tcl Package,
737<A HREF="www.hume.com">
738La</A>,
739is used by the BKGEDIT
740routine to perform least-squares fitting. If the
741package can not be found, the routine cannot run.
742If the package cannot be found, a message,
743"Error -- Unable to load the La package" will be displayed. This
744should not happen, since the package is included with the EXPGUI files.
745So if get this error you probably have an incomplete installation.
746Note that the La package requires Tcl/Tk version 8.1 or higher, so that if
747you are using an older version of Tcl/Tk, you will need to upgrade.
748See the installation instructions for
749<A HREF="expgui_Win_readme.html">Windows</A>,
750and for
751<A HREF="expgui_Unix_readme.html">UNIX</A> for more information on Tcl/Tk.
752</UL>
753
754<H2>
755Acknowledgments</H2>
756Praise to Larson and
757Von Dreele for GSAS, <A HREF="http://www.scriptics.com/">Ousterhout</A>
758for Tcl/Tk,
759Przemek Klosowski</A>
760for convincing me to learn Tcl/Tk
761and Jonathan Wasserman for helping get this project started.
762Thanks also to
763Pamela Whitfield of the NRC (Canada) for writing large
764sections of the
765<A Href="expgui7.html">Preferential Orientation Panel</A>
766and the
767<A Href="expgui6.html">Profile Constraints panel</A>
768code and to John Cowgill for the "Export to GRACE" code.
769<P>
770<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
771GSAS</A>
772is written by Allen C. Larson and Robert B. Von Dreele while at
773Los Alamos National Laboratory. Problems, questions
774or kudos concerning GSAS should be sent to Robert B. Von Dreele at
775<A HREF="MAILTO:vondreele@anl.gov">vondreele@anl.gov</A>
776EXPGUI was written by Brian H. Toby while at the NIST Center for Neutron Research,
777<A HREF="MAILTO:Brian.Toby@ANL.GOV">Brian.Toby@ANL.GOV</A> 
778with help from Jonathan Wasserman.
779
780<P><hr><blockquote>
781<P>GSAS is Copyright, 1984-2000, by
782the Regents of the University of California.
783The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36)
784by the Los Alamos National Laboratory, which is operated by the University
785of California for the U.S. Department of Energy. The U.S. Government is
786licensed to use, reproduce, and distribute this software. Permission is
787granted to the public to copy and use this software without charge, provided
788that this notice and any statement of authorship are reproduced on all
789copies. Neither the Government nor the University makes any warranty, express
790or implied, or assumes any liability or responsibility for the use of this
791software.
792
793<P>The author of EXPGUI is a U.S. Government employee which means that
794EXPGUI is not subject to copyright. Have fun with it. Modify it. Please write
795new sections and make them available to the rest of the world.
796
797<p>Neither the U.S. Government nor any author makes any warranty,
798expressed or implied, or assumes any liability or responsibility
799for the use of this information or the software described
800here. Brand names cited herein are used for
801identification purposes and do not constitute an endorsement by NIST.
802</blockquote>
803
804<P><hr WIDTH="100%">
805
806<P>
807<font size=-1><? lastmod(); ?> </font>
808<br>$Revision: 953 $ $Date: 2010-03-11 20:00:14 +0000 (Thu, 11 Mar 2010) $
809</blockquote>
810</body>
811</html>
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