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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}
9A:vlink {text-decoration:none}
10</style>
11
12<BODY BGCOLOR="#FFFFFF"
13      topmargin="0" leftmargin="0" marginwidth="0" marginheight="0" 
14      text="#000000" link="#0033ff" vlink="#0033ff" alink="#0033ff">
15
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>
33Note that the current EXPGUI release is intended to work with the
34current GSAS release. [EXPGUI v1.47 or later requires GSAS from Oct 2001
35(or later) for all features to work as described].
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 panes 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">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><A Href="expgui_cfg.html">Customization</A></TH>
92</TR>
93<TR><TH BGCOLOR="#F0F0F0">Tutorials:</TH>
94<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial3">
95<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
96NIST<BR>Neutron data</A></TH>
97<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial1/index.html">GSAS Manual<BR>Example #1 (TOF)</A></TH>
98<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial2/index.html">GSAS Manual<BR>Example #2 (Garnet)</A></TH>
99</TR>
100<TR><TH BGCOLOR="#F0F0F0">Messages:</TH>
101<TH><A Href="expguierr.html#Error">Error</A></TH>
102<TH><A Href="expguierr.html#Warn">Warning</A></TH>
103<TH><A Href="expguierr.html#Info">Informational</A></TH>
104</TR>
105<TR><TH BGCOLOR="#F0F0F0">Other:</TH>
106<TH><A Href="expgui_intro.html">Introduction</A></TH>
107<TH><A Href="wishlist.html">Recent & Planned<BR>Improvements</A></TH>
108<TH><A Href="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf">
109<I>J. Appl. Cryst.</i><BR>article</A></TH>
110</TR>
111</TABLE><BR CLEAR=ALL>
112<P>
113<B>Citations.</B>
114The appropriate citations to be used for GSAS and EXPGUI are:
115<UL>
116<LI>
117A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)",
118Los Alamos National Laboratory Report LAUR 86-748 (2000).
119<A HREF="ftp://ftp.lanl.gov/public/gsas/manual/GSASManual.pdf">
120[link to PDF file at Los Alamos ftp server]
121</A>
122<LI>
123B. H. Toby, <i>EXPGUI</i>, a graphical user interface for <i>GSAS</i>,
124<i>J. Appl. Cryst.</i> <b>34</b>, 210-213 (2001).
125<A HREF="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf">
126[link to PDF file]
127</A>
128</UL>
129<P>
130<B>Mailing List.</B>
131If you would like to get news about about new features
132& bug fixes in EXPGUI and also support
133the project by demonstrating how many people use it,
134please send e-mail to
135<a href="mailto:brian.toby@nist.gov?subject=EXPGUI Mailing List">Brian.Toby@NIST.GOV</a>.
136<P>
137<hr>
138
139<h2>A. Experiment file editing</h2>
140<P>
141<DL><DL>
142When an experiment (.EXP) file is read, a copy is made in local
143computer memory. In most cases, values are changed in this
144"in memory" copy of the experiment file
145as this information is changed by the user on the screen.
146<img SRC="rederror.gif" align=LEFT BORDER=3 alt="EXPGUI Screen snapshot">
147<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
148If there is an error in the typed value, (for example if "1..0" is typed, or
149"1.5" is typed where an integer is expected), these values are
150not saved. In this case, the text is turned red, to indicate
151that an error is present, as shown in the figure to the left, where "90.000x"
152has been entered for alpha.
153The edited version of the experiment file is written back out to
154disk when the "File/Save" or "File/Save as"
155<A Href="expguic.html#1">menu bar options</A>
156are used. The File/Save operation is done automatically before any GSAS
157programs, such as GENLES or EXPEDT, are run.
158<P>
159
160Since the GSAS experiment file is quite complex,
161values are grouped together by function, approximately
162following the outline of the EXPEDT program.
163Each set of values is given a
164"tabbed pane" on a window that has the appearance of a notebook (see below).
165<center><B>
166<br>The notebook pane tabs.
167<br><img SRC="panebar1.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
168</center></B>
169In some cases, where values are
170too numerous or complex to fit onto the notebook pane, one or more buttons
171may be present on a pane that will create a separate window,
172where the associated values can be modified.
173These values are not recorded in the
174"in memory" copy of the experiment file unless the "Save" button on this window
175is pressed. If "Cancel" is pressed, no changes are made.
176Each notebook pane is listed below with a link to the web page documenting
177that pane.
178
179<A Href="expgui1.html">
180<h3>A.1 Least Squares (LS) Controls Pane</h3>
181</A><A Href="expgui2.html">
182<h3>A.2 Phase Pane</h3> 
183</A><A Href="expgui3.html">
184<h3>A.3 Histogram pane</h3> 
185</A><A Href="expgui4.html">
186<h3>A.4 Scaling pane</h3> 
187</A><A Href="expgui5.html">
188<h3>A.5 Profile pane</h3> 
189</A><A Href="expgui6.html">
190<h3>A.6 Constraints pane</h3>
191</A><A Href="expgui7.html">
192<h3>A.7 Preferential Orientation Pane</h3>
193</A>
194<br clear=all>
195</DL></DL>
196<h2>B. Shortcuts</h2></a>
197<a name="multiplehistogram">
198<h3>B.1 Multiple Histogram Selection</h3></a>
199<DL><DL>
200This mode allows parameters to be changed for groups of
201histograms.
202When the "Multiple Histogram Selection" mode is off,
203it is possible to modify parameters
204and refinement flags for only a single histogram, but
205the other settings allow groups of histograms
206to be selected and modified.
207<A href="#mouseactions">(see Mouse Actions)</A>.
208<P>
209It does not make sense, however, to globally modify
210instrument-related parameters and flags for different
211histogram types.
212So global actions can be limited to a single class
213of histogram types (e.g. TOF, CW Neutron,...), which
214allows these parameters to be set for groups of
215similar histograms. Thus, if this mode is set to "All"
216the Histogram and Profile panes are disabled.
217<P>
218The setting for "Multiple Histogram Selection" mode is
219displayed above each histogram selection box and is
220selected using the "Multiple Hist. Selection" item on the
221Options menu to create a submenu or by clicking on the display.
222Note that another option in this "Multiple Hist. Selection"
223submenu is an option "Group Phases Together" that controls how
224EXPGUI treats phases having
225the same profile type that is used when multiple histograms are selected. If
226the "Group Phases Together" option is on, then the refinement flags for
227all phases with the same histogram types are grouped together, when possible.
228If this option is off, phases are treated separately.
229<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
230If the left mouse button is used to click on the selection mode display,
231the mode is cycled between the available modes. If the right mouse
232button is used, the mode is reset, to disable multiple histogram selection.
233<p>
234<a name="mouseactions">
235</DL></DL>
236<h3>B.2 Mouse Actions</h3></a>
237<DL><DL>
238A range of atoms or (in multiple selection mode) histograms may be
239selected by dragging (holding down) the left mouse button. It is also
240possible to select a range by using the Shift key with the left mouse
241button. To select or deselect individual entries, use the Control key
242with the left mouse button. Pressing the right mouse button selects all
243entries in a list.
244</DL></DL>
245
246<h2>C. Menu Commands and Programs</h2>
247<p>
248GSAS programs are invoked either through use of the menu bar
249<center><B>
250<br>The menu bar.
251<br><img SRC="menubar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
252</center></B>
253or by "pressing" a button on the button bar. The button bar
254simply provides an easy way to access commonly used
255actions on the menu bar. Users can
256<A HREF="expgui_cfg.html">
257configure the menu bar</A> to include their own preferred actions and, with
258some knowledge of the program and Tcl/Tk,
259add their own commands to the menu bar or button bar.
260
261<center><B>
262<br>The button bar.
263<br><img SRC="buttonbar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
264</center></B>
265
266<h3>Invoking of GSAS programs</h3>
267When GSAS programs are invoked, in most cases EXPGUI is suspended while
268the GSAS program is run in a terminal (or DOS) window. When the terminal
269window is closed, EXPGUI is restarted. If desired (see the
270<A Href="expguic.html#Autoicon">
271"Iconify during GSAS"</A>
272option) while this occurs, EXPGUI can be made into an icon
273to save screen space.
274<P>
275<img src="powpref4a.gif" align=left alt="EXPGUI Screen snapshot">
276Once the GSAS program has finished, if the program has modified
277the .EXP file,
278<a Href="expguierr.html#Overwrite">
279"File has been modified..."</a>message box
280similar to the one to the left is displayed (also see the more complete
281discussion on the <a Href="expguierr.html#Overwrite">messages page</A>.
282Note that this message can be avoided if the
283<A Href="expguic.html#Autoupdate">
284"Autoload EXP"</A>
285option is used.
286<BR clear=all>
287<P>
288Note that in both Windows-95 and Windows-NT, a file named <tt>EXPGUI.LCK</tt>
289is created while the GSAS program runs. The presence of this file is used
290to suspend the LIVEPLOT program, since LIVEPLOT has sometimes crashed
291when run at the same time as GENLES (no such problem has been seen in Unix).
292This file is deleted when the GSAS program completes.
293<P>
294<img src="lock.gif" align=left alt="EXPGUI Screen snapshot">
295In Windows-9x, the <a Href="expgui_Win_readme.html#Winexec">Winexec</a>
296package is used to execute a command that creates a DOS window.
297The GSAS programs are then run by a batch file in this DOS window.
298Due to limitations in Tcl/Tk & Windows, the DOS window runs independently
299of EXPGUI, so the lock file (<tt>EXPGUI.LCK</tt>) is also used to suspend
300EXPGUI. While EXPGUI is waiting, the
301<a Href="expguierr.html#lock">
302Please wait...
303</a>
304window shown to the left is displayed. When the GSAS program completes, the
305lock file is deleted, the window automatically disappears and EXPGUI resumes.
306Should a problem arise where the file is not deleted, EXPGUI can be resumed by
307pressing the "Continue" button.
308
309<BR clear=all>
310<h3>GSAS menus</h3>
311
312A description of the EXPGUI menus follows. Use the links to obtain
313more information, including a very
314brief description of the function of each menu option.
315Note that an option may appear under more than one menu.
316
317<DL><DL>
318
319<A Href="expguic.html#1">
320<H3>C.1 File Menu</H3>
321</A>
322<DL><DL>
323The options on the File menu as is the custom contains the commands
324for reading and writing experiment files, as well as starting
325and ending the program.
326</DL></DL>
327
328<A Href="expguic.html#2">
329<h3>C.2 Options Menu</h3>
330</A>
331<DL><DL>
332This menu contains options that determine how EXPGUI runs.
333</DL></DL>
334
335<A Href="expguic.html#3">
336<h3>C.3 Powder Menu</h3>
337</A>
338<DL><DL>
339This menu contains links to GSAS programs used for powder diffraction
340analysis.
341</DL></DL>
342
343<A Href="expguic.html#4">
344<h3>C.4 Single Crystal Menu</h3>
345</A>
346<DL><DL>
347This menu contains links to GSAS programs used for
348single-crystal diffraction analysis.
349</DL></DL>
350
351<A Href="expguic.html#5">
352<h3>C.5 Graphics Menu</h3>
353</A>
354<DL><DL>
355This menu contains links to several GSAS and
356non-GSAS programs (such as LIVEPLOT and WIDPLT)
357used for graphical display of data and results.
358</DL></DL>
359
360<A Href="expguic.html#6">
361<h3>C.6 Results Menu</h3>
362</A>
363<DL><DL>
364This menu contains links to several GSAS and
365one non-GSAS (LSTVIEW)
366programs that are used for analysis of results.
367</DL></DL>
368
369<A Href="expguic.html#7">
370<h3>C.7 Calculations Menu</h3>
371</A>
372<DL><DL>
373This menu contains programs for useful crystallographic computations.
374</DL></DL>
375
376<A Href="expguic.html#8">
377<h3>C.8 Import/Export Menu</h3>
378</A>
379<DL><DL>
380This menu contains utilities for importing information into GSAS and
381exporting.
382</DL></DL>
383
384<h2>D. EXPGUI Utility Features</h2></a>
385EXPGUI adds a number of useful functions to the GSAS package. Some,
386but not all, of these features are graphically oriented.
387
388<br clear=all>
389<H3>D.1 LSTVIEW</H3>
390
391<DL><DL>
392LSTVIEW is used to browse through the GSAS output listing. It is
393invoked by the "lstview" command in the GUI.
394<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">LSTVIEW can also be used
395to shorten the .LST file by removing older results from the beginning
396of the file.
397<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">LSTVIEW can also be used to plot R-factors and parameter shifts
398as a function of the cycle number.
399<CENTER><IMG SRC="textview.gif" alt="EXPGUI Screen snapshot"></CENTER>
400</DL></DL>
401
402<br clear=all>
403<H3>D.2 LIVEPLOT</H3>
404<DL><DL>
405<A HREF="liveplot.html">LIVEPLOT</A> shows the observed, calculated
406and difference plots for powder
407refinements. The plot is updated as the refinement progresses. The mouse can
408be used to zoom in on sections of the plot.
409LIVEPLOT uses the <A href="#blt">BLT</A> graphics package.
410<CENTER><IMG SRC="liveplot.gif" alt="LIVEPLOT Screen snapshot"></CENTER>
411<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
412LIVEPLOT can now be enhanced to superimpose peak locations for
413input unit cells or peaks from JCPDS/ICDD entries.
414See the <A HREF="liveplot.html">LIVEPLOT web page</A> for
415further documentation, and in particular, the
416See the <A HREF="liveplot.html#customize">
417LIVEPLOT customization information</A>.
418<P>
419</DL></DL>
420<br clear=all>
421<H3>D.3 BKGEDIT</H3>
422<DL><DL>
423<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
424<A HREF="liveplot.html#bkgedit">BKGEDIT</A> is used to
425fit a GSAS background function to a set of fixed
426background points that are input using the mouse.
427The mouse can also be used to zoom in on sections of the plot.
428BKGEDIT uses the <A href="#blt">BLT</A> graphics package.
429<CENTER><IMG SRC="b2.gif" alt="BKGEDIT Screen snapshot"></CENTER>
430See the <A HREF="liveplot.html#bkgedit">BKGEDIT web page</A> for
431further documentation.
432<P>
433</DL></DL>
434<br clear=all>
435<H3>D.4 EXCLEDT</H3>
436<DL><DL>
437<A HREF="excledt.html">EXCLEDT</A> is used to edit the
438range of data used from a histogram. The upper & lower ranges
439can be adjusted to include more data or use less. Also, it is
440possible to remove sections of the data (exclude regions) that
441have known systematic errors that cannot be modeled.
442EXCLEDT uses the <A href="#blt">BLT</A> graphics package.
443<CENTER><IMG SRC="exc1a.gif" alt="EXCLEDT Screen snapshot"></CENTER>
444See the <A HREF="excledt.html">EXECLEDT web page</A> for
445further documentation.
446<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
447EXCLEDT can now be used to change the simulation range for dummy histograms.
448<P>
449</DL></DL>
450
451<br clear=all>
452<a name="WIDPLT"></a>
453<a name="ABSPLT"></a>
454<H3>D.5 WIDPLT and ABSPLT</H3>
455<DL><DL>
456WIDPLT is used to plot the peak widths that are generated by a set
457of GSAS profile terms (constant wavelength equations, only).
458The parameters from each phase & histogram will be
459read from the .EXP file. It is also possible to input parameters manually.
460By creating a special file (<A HREF="expgui_cfg.html#import">
461described in the customization information</A>), it
462is possible to define reference curves
463that are loaded automatically for comparison.
464<CENTER><IMG SRC="widplt.gif" alt="EXPGUI Screen snapshot"></CENTER>
465<P>
466ABSPLT is used to plot the absorption/reflectivity correction for a
467histogram. Values are loaded from the histogram(s), but can be edited manually.
468<P>
469WIDPLT and ABSPLT both use the <A href="#blt">BLT</A> graphics package.
470</DL></DL>
471
472<br clear=all>
473<a name="INSTEDIT"></a>
474<H3>D.6 INSTEDIT</H3>
475<DL><DL>
476
477The INSTEDIT utility is used to edit or create an instrument parameter file.
478At this time it can only be used to edit files for
479constant-wavelength data. The utility can be started from the "Edit File"
480button in the
481<A HREF="expgui3.html#AddHist">"Add New Histogram"</A> dialog, or from the
482the "instedit" option in the Powder menu. In the latter case, the user
483is given the chance to select an input file. If no file is selected,
484a new, empty, file is created. An example INSTEDIT window appears below.
485<P>
486<img SRC="instedit1.gif" align=RIGHT alt="EXPGUI Screen snapshot">
487<br clear=all>
488<P>
489Note that an instrument parameter file is used for a single type of data,
490as is selected by the menu button at the top of the window.
491However, multiple sets of parameters may be included in a
492file, to be used for example with differing operating modes for the
493instrument. Each set of parameters is called a bank in GSAS terminology.
494The radiobuttons on the top of the window are used to select
495which bank's parameters will be viewed.
496The "Add Bank" button adds an additional bank to the file.
497<P>
498The parameters are described briefly below, but in more depth in the
499GSAS manual (for example, pages 158-166 for profile parameters and
500page 221-223 for the details of the instrument parameter file.)
501<P>
502<H5>Bank Parameters</H5>
503The parameters available for each bank are:
504<DL>
505<DT>Title<DD>This probably has no real use.
506<DT>Instrument Name<DD>This string is used for creation of CIFs. It is
507best if this name is unique for each instrument.
508<DT>Primary Wavelength<DD>Note, this value is set automatically when
509the radiation type is selected
510<DT>Zero Correction<DD>This is the shift to be applied to 2theta
511values in centidegrees (degrees/100). This value should probably be
512near zero for Debye-Scherrer geometry instruments (unless known from
513calibration) and will almost always be fixed at zero
514for Bragg-Brentano geometry.
515<DT>
516</DL>
517<I>X-ray only parameters</I>
518<DL>
519<DT>Radiation type<DD>Used with x-rays. The value set here
520determines the anomolous dispersion (f' and f'' values) used.
521<DT>Monochromatic/Dual<DD>Used with x-rays. Set to dual when Kalpha1, Kalpha2
522radiation is present.
523<DT>Secondary Wavelength<DD>Used in "dual" wavelength mode.
524Note, this value is set automatically when the radiation type is selected
525<DT>Wavelength Ratio<DD>Typically 0.5 for typical K alpha 1,2 instruments,
526<<I>i.e.</I>when K alpha 1 is double the intensity of K alpha 2.
527<DT>Polarization Correction<DD>There are three modes for this, where the
528first two modes work similarly. The first mode ("Diffracted Beam")
529is most common. The third mode ("None") is used when
530Lorentz-polaraization corrections are applied to the data prior to its input
531to GSAS. See page 144-145 in the GSAS manual for more information on these
532corrections.
533<DT>Polarization Ratio<DD>In "Diffracted Beam" mode:
534typically 0.5 for lab instruments without monochromators and higher for
535instruments with a diffracted beam; the value depends on the monochromator
536take-off angle. Typically slightly below unity (0.9-0.98) for synchrotron
537instruments. Ask the instrument scientist for the appropriate value.
538</DL>
539<P>
540Each bank in the instrument parameter file has one or more sets of
541profile parameters associated. Set number 1 is the default loaded
542when a histogram is added. Increase the number of sets
543using the "Add profile" button. Select the optimal profile type
544for use with your data for this set, but for most flexibility, define
545default values for all useful profile types (type 1 is of use only for
546CW neutron work) and set these values from fitting a standard with
547minimal broodening. Note that profiles can be read from a GSAS experiment
548file using the "Import profile", which raises a dialog
549such as the one below.
550<P>
551<img SRC="instedit2.gif" align=RIGHT alt="EXPGUI Screen snapshot">
552<br clear=all>
553
554
555</DL></DL>
556
557<br clear=all>
558<a name="ConvertUnix"></a>
559<a name="ConvertWin"></a>
560<h3>D.7 File Conversions</h3> 
561<DL><DL>
562<P>
563GSAS data, experiment and instrument parameter files are
564expected to have a format with exactly 80 characters per line followed
565by a carriage return and then a linefeed (82 characters total per line).
566Files in this format can be read in "Direct Access" mode.
567Recent versions of GSAS will attempt to detect and repair files that
568are not in this format, but if the file is incorrectly formatted and
569by chance the length of the file is divisible by 82, the problem in the
570file format will not be detected.
571The Convert menu
572in can be used to convert files into the correct format.
573The original version of the
574file is retained and renamed.
575<P>
576</DL></DL>
577
578<br clear=all>
579<a name="Composition"></a>
580<h3>D.8 Compute Composition</h3> 
581<DL><DL>
582The composition box shows the unit cell and asymmetric unit composition
583for all phases in a material. Site multiplicities and occupancies are
584taken into account.
585</DL></DL>
586
587<br clear=all>
588<a name="DeleteHistoryRecords"></a>
589<h3>D.9 Delete History Records</h3> 
590<DL><DL>
591Every time a GSAS program (including EXPGUI) is run, an entry is added to
592the "history records" in the .EXP file. After 999 entries have been written,
593no more can be added to the file. Further, reading large numbers of history
594records can slow the GSAS programs
595(this is less of a problem on faster computers). For these reasons, it may be
596a good idea to prune the older history records from the file. If more than 100
597history records are found in an experiment file, EXPGUI suggests that the
598older history entries be deleted. Alternately the File/EraseHistory command
599can be used to invoke the this option.
600<P>
601On the dialog the number of history records to be retained is specified.
602Also, after records have been deleted, the remaining records can be renumbered
603starting with 1, so that the 999 record limit is not reached.
604</DL></DL>
605
606<h2>E. Coordinate Export & Import Features</h2></a>
607EXPGUI can be used to read coordinates in formats not
608supported in GSAS. Coordinates can also be exported in a variety of
609formats as well.
610
611<A name="import">
612<h3>E.1 Coordinate Import Formats</h3> 
613Coordinates can be imported using the
614<A HREF="expgui2.html#addphase">"Add Phase"</A>,
615<A HREF="expgui2.html#addatoms">"Add Atoms"</A> or
616<A HREF="expgui2.html#replacephase">"Replace Phase"</A> 
617buttons on the <A HREF="expgui2.html">Phase Pane</A>, by choosing
618the format from the pull-down list to the right of the
619"Import atoms/phase from" button. The formats currently supported
620are listed below.
621Note that it is relatively easy to add new routines for
622importing coordinates;
623see the <A HREF="expgui_cfg.html#import">
624customization information</A> for more details.
625<DL><DL>
626<DT><B>Crystallographic Information File (CIF)</B><DD>
627Coordinates can be read from single block or multiblock CIF files
628using DDL1. If more than one block containing coordinates is found in the
629file, a CIF browser is available to help select the desired block.
630<DT><B>PowderCell .CEL files</B><DD>
631This format is used by the DOS and Windows PowderCell program, a valuable
632program for the transformation and visualization of structures.
633<DT><B>GSAS .EXP files</B><DD>
634This routine is used to copy coordinates, unit cell parameters and space group
635information from other GSAS experiment (.EXP) files.
636<DT><B>MSI .xtl format</B><DD>
637<a HREF="#ExportMSI">see below</a>
638<DT><B>PLATON .spf (Standard Parameter File) format</B><DD>
639<a HREF="#ExportSPF">see below</a>
640
641</DL></DL>
642
643<A name="export">
644<h3>E.2 Coordinate Export Formats</h3> 
645Coordinates can be written using the Import/Export=>"Coord Export" menu.
646Note that contents of the submenu will depend on the
647number of export routines found in the EXPGUI directory when the menu
648is first created, thus it is relatively easy to add new routines for
649importing coordinates;
650see the <A HREF="expgui_cfg.html#export">
651customization information</A> for more details.
652<DL><DL>
653<DT><B>Crystallographic Information File (CIF)</B><DD>
654Powder Diffraction Crystallographic Information files (pdCIFs) can
655be created by the GSAS2CIF program. The GSAS2CIF menu item
656invokes this program.
657<a name="ExportMSI"></a>
658<DT><B>MSI .xtl format</B><DD>
659This writes a .xtl file, as is used in Insight-II and
660Cerius2 (Molecular Simulations, Inc.). The routine
661attempts to convert GSAS space group names properly, as well as
662correctly label "Origin 2" setting, however, the naming conversion
663will not work for all valid GSAS space groups. Some effort may be needed
664by the user to get everything worked out correctly.
665<a name="ExportSPF"></a>
666<DT><B>PLATON .spf (Standard Parameter File) format</B><DD>
667This writes a .spf file, as used in
668<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.cryst.chem.uu.nl/platon/">Platon</A> and
669<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.cryst.chem.uu.nl/platon/">Pluton</A> by A. L. Spek.
670Some attempt is made to get space group naming right, but there is
671no assurance of quality here.
672<a name="ExportSHELX"></a>
673<DT><B>SHELX .ins format</B><DD>
674This writes coordinates and symmetry, as used in the SHELX-97 program, and
675perhaps as used some other programs, such as CrystalMaker. In addition to
676exporing the coordinates and displacement parameters, the fields that
677are generated are TITL, CELL, LATT, SYMM and SFAC. Note that the
678wavelength, included as the first number on the CELL "card", is set to the
679arbitrary value of 1/2.
680</DL></DL>
681
682<A name=tcltk>
683<H2>
684<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
685Tcl/Tk</A></H2>
686The
687<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
688Tcl/Tk program</A> is a platform-independent scripting language that is
689used to implement most of EXPGUI. This software is available for free
690and must be loaded in order to use EXPGUI. See the
691installation notes for
692<A HREF="expgui_Win_readme.html">Windows</A>,
693and for
694<A HREF="expgui_Unix_readme.html">UNIX</A> for information on how to do this.
695While learning Tcl/Tk is a great thing to do, it is not a requirement
696for using or installing EXPGUI.
697
698<A name=winexec>
699<H3>
700WINEXEC</H3>
701<UL>
702The WINEXEC package is needed under Windows-95 and its offspring
703(-98 and -ME). See the <A HREF="expgui_Win_readme.html">Windows installation
704notes</A> for more details.
705</UL>
706
707<A name=blt>
708<H3>
709BLT Package</H3>
710<UL>
711The BLT graphics package is used by the WIDPLT, LIVEPLOT, BKGEDIT & 
712EXCLEDT routines. If the
713package can not be found by these routines, an error message,
714"Error -- Unable to load the BLT package", will be displayed. It is also
715possible for the package to be installed, but not configured properly.
716If this is the case, a message,
717"BLT Setup Error: could not access a Blt_ routine...", will be displayed.
718This is most common in UNIX and is discussed further in the
719<A HREF="expgui_Unix_readme.html">UNIX installation notes</A>. Also see
720<A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
721http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html
722</A> for more information on installation of BLT.
723</UL>
724
725<A name=La>
726<H3>
727La (Linear Algebra) Package</H3>
728<UL>
729The
730<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=www.hume.com">Hume
731</A>
732Linear Algebra Tcl Package,
733<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=www.hume.com">
734La</A>,
735is used by the BKGEDIT
736routine to perform least-squares fitting. If the
737package can not be found, the routine cannot run.
738If the package cannot be found, a message,
739"Error -- Unable to load the La package" will be displayed. This
740should not happen, since the package is included with the EXPGUI files.
741So if get this error you probably have an incomplete installation.
742Note that the La package requires Tcl/Tk version 8.1 or higher, so that if
743you are using an older version of Tcl/Tk, you will need to upgrade.
744See the installation instructions for
745<A HREF="expgui_Win_readme.html">Windows</A>,
746and for
747<A HREF="expgui_Unix_readme.html">UNIX</A> for more information on Tcl/Tk.
748</UL>
749
750<H2>
751Acknowledgments</H2>
752Praise to Larson and
753<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm">
754Von Dreele</A> for GSAS, <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.scriptics.com/">Ousterhout</A>
755for Tcl/Tk,
756Przemek Klosowski</A>
757for convincing me to learn Tcl/Tk
758and Jonathan Wasserman for helping get this project started.
759Thanks also to
760Pamela Whitfield of the NRC (Canada) for writing large
761sections of the
762<A Href="expgui7.html">Preferential Orientation Pane</A>
763and the
764<A Href="expgui6.html">Profile Constraints pane</A>
765code and to John Cowgill for the "Export to GRACE" code.
766<P>
767<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
768GSAS</A>
769is 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">
770Robert B. Von Dreele</A>, MS-H805,
771Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions
772or kudos concerning GSAS should be sent to Robert B. Von Dreele at
773<A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A>
774EXPGUI is written by Brian H. Toby of the NIST Center for Neutron Research,
775<A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A> 
776with help from Jonathan Wasserman.
777
778<P><hr><blockquote>
779<P>GSAS is Copyright, 1984-2000, by
780the Regents of the University of California.
781The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36)
782by the Los Alamos National Laboratory, which is operated by the University
783of California for the U.S. Department of Energy. The U.S. Government is
784licensed to use, reproduce, and distribute this software. Permission is
785granted to the public to copy and use this software without charge, provided
786that this notice and any statement of authorship are reproduced on all
787copies. Neither the Government nor the University makes any warranty, express
788or implied, or assumes any liability or responsibility for the use of this
789software.
790
791<P>The author of EXPGUI is a U.S. Government employee which means that
792EXPGUI is not subject to copyright. Have fun with it. Modify it. Please write
793new sections and make them available to the rest of the world.
794
795<p>Neither the U.S. Government nor any author makes any warranty,
796expressed or implied, or assumes any liability or responsibility
797for the use of this information or the software described
798here. Brand names cited herein are used for
799identification purposes and do not constitute an endorsement by NIST.
800</blockquote>
801
802<P><hr WIDTH="100%">
803
804<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
805<font size=-1><? lastmod(); ?> </font>
806<br>$Revision: 704 $ $Date: 2009-12-04 23:10:37 +0000 (Fri, 04 Dec 2009) $
807</blockquote>
808</body>
809</html>
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