source: trunk/doc/expgui.html @ 654

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# on 2002/07/18 20:27:39, toby did:
new tutorial

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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=2>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="gsas2cif.html">CIF export</A></TH>
82</TR>
83<TR><TH BGCOLOR="#F0F0F0">Installation Notes:</TH>
84<TH><A Href="expgui_Unix_readme.html">Unix</A></TH>
85<TH><A Href="expgui_Win_readme.html">Windows</A></TH>
86<TH><A Href="expgui_cfg.html">Customization</A></TH>
87</TR>
88<TR><TH BGCOLOR="#F0F0F0">Tutorials:</TH>
89<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial3">
90<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
91NIST<BR>Neutron data</A></TH>
92<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial1/index.html">GSAS Manual<BR>Example #1 (TOF)</A></TH>
93<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial2/index.html">GSAS Manual<BR>Example #2 (Garnet)</A></TH>
94</TR>
95<TR><TH BGCOLOR="#F0F0F0">Messages:</TH>
96<TH><A Href="expguierr.html#Error">Error</A></TH>
97<TH><A Href="expguierr.html#Warn">Warning</A></TH>
98<TH><A Href="expguierr.html#Info">Informational</A></TH>
99</TR>
100<TR><TH BGCOLOR="#F0F0F0">Other:</TH>
101<TH><A Href="expgui_intro.html">Introduction</A></TH>
102<TH><A Href="wishlist.html">Recent & Planned<BR>Improvements</A></TH>
103<TH><A Href="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf">
104<I>J. Appl. Cryst.</i><BR>article</A></TH>
105</TR>
106</TABLE><BR CLEAR=ALL>
107<P>
108<B>Citations.</B>
109The appropriate citations to be used for GSAS and EXPGUI are:
110<UL>
111<LI>
112A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)",
113Los Alamos National Laboratory Report LAUR 86-748 (2000).
114<A HREF="ftp://ftp.lanl.gov/public/gsas/manual/GSASManual.pdf">
115[link to PDF file at Los Alamos ftp server]
116</A>
117<LI>
118B. H. Toby, <i>EXPGUI</i>, a graphical user interface for <i>GSAS</i>,
119<i>J. Appl. Cryst.</i> <b>34</b>, 210-213 (2001).
120<A HREF="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf">
121[link to PDF file]
122</A>
123</UL>
124<P>
125<B>Mailing List.</B>
126If you would like to get news about about new features
127& bug fixes in EXPGUI and also support
128the project by demonstrating how many people use it,
129please send e-mail to
130<a href="mailto:brian.toby@nist.gov?subject=EXPGUI Mailing List">Brian.Toby@NIST.GOV</a>.
131<P>
132<hr>
133
134<h2>A. Experiment file editing</h2>
135<P>
136<DL><DL>
137When an experiment (.EXP) file is read, a copy is made in local
138computer memory. In most cases, values are changed in this
139"in memory" copy of the experiment file
140as this information is changed by the user on the screen.
141<img SRC="rederror.gif" align=LEFT BORDER=3 alt="EXPGUI Screen snapshot">
142<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
143If there is an error in the typed value, (for example if "1..0" is typed, or
144"1.5" is typed where an integer is expected), these values are
145not saved. In this case, the text is turned red, to indicate
146that an error is present, as shown in the figure to the left, where "90.000x"
147has been entered for alpha.
148The edited version of the experiment file is written back out to
149disk when the "File/Save" or "File/Save as"
150<A Href="expguic.html#1">menu bar options</A>
151are used. The File/Save operation is done automatically before any GSAS
152programs, such as GENLES or EXPEDT, are run.
153<P>
154
155Since the GSAS experiment file is quite complex,
156values are grouped together by function, approximately
157following the outline of the EXPEDT program.
158Each set of values is given a
159"tabbed pane" on a window that has the appearance of a notebook (see below).
160<center><B>
161<br>The notebook pane tabs.
162<br><img SRC="panebar1.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
163</center></B>
164In some cases, where values are
165too numerous or complex to fit onto the notebook pane, one or more buttons
166may be present on a pane that will create a separate window,
167where the associated values can be modified.
168These values are not recorded in the
169"in memory" copy of the experiment file unless the "Save" button on this window
170is pressed. If "Cancel" is pressed, no changes are made.
171Each notebook pane is listed below with a link to the web page documenting
172that pane.
173
174<A Href="expgui1.html">
175<h3>A.1 Least Squares (LS) Controls Pane</h3>
176</A><A Href="expgui2.html">
177<h3>A.2 Phase Pane</h3> 
178</A><A Href="expgui3.html">
179<h3>A.3 Histogram pane</h3> 
180</A><A Href="expgui4.html">
181<h3>A.4 Scaling pane</h3> 
182</A><A Href="expgui5.html">
183<h3>A.5 Profile pane</h3> 
184</A><A Href="expgui6.html">
185<h3>A.6 Constraints pane</h3>
186</A><A Href="expgui7.html">
187<h3>A.7 Preferential Orientation Pane</h3>
188</A>
189<br clear=all>
190</DL></DL>
191<h2>B. Shortcuts</h2></a>
192<a name="multiplehistogram">
193<h3>B.1 Multiple Histogram Selection</h3></a>
194<DL><DL>
195This mode allows parameters to be changed for groups of
196histograms.
197When the "Multiple Histogram Selection" mode is off,
198it is possible to modify parameters
199and refinement flags for only a single histogram, but
200the other settings allow groups of histograms
201to be selected and modified.
202<A href="#mouseactions">(see Mouse Actions)</A>.
203<P>
204It does not make sense, however, to globally modify
205instrument-related parameters and flags for different
206histogram types.
207So global actions can be limited to a single class
208of histogram types (e.g. TOF, CW Neutron,...), which
209allows these parameters to be set for groups of
210similar histograms. Thus, if this mode is set to "All"
211the Histogram and Profile panes are disabled.
212<P>
213The setting for "Multiple Histogram Selection" mode is
214displayed above each histogram selection box and is
215selected using the "Multiple Hist. Selection" item on the
216Options menu to create a submenu or by clicking on the display.
217Note that another option in this "Multiple Hist. Selection"
218submenu is an option "Group Phases Together" that controls how
219EXPGUI treats phases having
220the same profile type that is used when multiple histograms are selected. If
221the "Group Phases Together" option is on, then the refinement flags for
222all phases with the same histogram types are grouped together, when possible.
223If this option is off, phases are treated separately.
224<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
225If the left mouse button is used to click on the selection mode display,
226the mode is cycled between the available modes. If the right mouse
227button is used, the mode is reset, to disable multiple histogram selection.
228<p>
229<a name="mouseactions">
230</DL></DL>
231<h3>B.2 Mouse Actions</h3></a>
232<DL><DL>
233A range of atoms or (in multiple selection mode) histograms may be
234selected by dragging (holding down) the left mouse button. It is also
235possible to select a range by using the Shift key with the left mouse
236button. To select or deselect individual entries, use the Control key
237with the left mouse button. Pressing the right mouse button selects all
238entries in a list.
239</DL></DL>
240
241<h2>C. Menu Commands and Programs</h2>
242<p>
243GSAS programs are invoked either through use of the menu bar
244<center><B>
245<br>The menu bar.
246<br><img SRC="menubar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
247</center></B>
248or by "pressing" a button on the button bar. The button bar
249simply provides an easy way to access commonly used
250actions on the menu bar. Users can
251<A HREF="expgui_cfg.html">
252configure the menu bar</A> to include their own preferred actions and, with
253some knowledge of the program and Tcl/Tk,
254add their own commands to the menu bar or button bar.
255
256<center><B>
257<br>The button bar.
258<br><img SRC="buttonbar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
259</center></B>
260
261<h3>Invoking of GSAS programs</h3>
262When GSAS programs are invoked, in most cases EXPGUI is suspended while
263the GSAS program is run in a terminal (or DOS) window. When the terminal
264window is closed, EXPGUI is restarted. If desired (see the
265<A Href="expguic.html#Autoicon">
266"Iconify during GSAS"</A>
267option) while this occurs, EXPGUI can be made into an icon
268to save screen space.
269<P>
270<img src="powpref4a.gif" align=left>
271Once the GSAS program has finished, if the program has modified
272the .EXP file,
273<a Href="expguierr.html#Overwrite">
274"File has been modified..."</a>message box
275similar to the one to the left is displayed (also see the more complete
276discussion on the <a Href="expguierr.html#Overwrite">messages page</A>.
277Note that this message can be avoided if the
278<A Href="expguic.html#Autoupdate">
279"Autoload EXP"</A>
280option is used.
281<BR clear=all>
282<P>
283Note that in both Windows-95 and Windows-NT, a file named <tt>EXPGUI.LCK</tt>
284is created while the GSAS program runs. The presence of this file is used
285to suspend the LIVEPLOT program, since LIVEPLOT has sometimes crashed
286when run at the same time as GENLES (no such problem has been seen in Unix).
287This file is deleted when the GSAS program completes.
288<P>
289<img src="lock.gif" align=left>
290In Windows-9x, the <a Href="expgui_Win_readme.html#Winexec">Winexec</a>
291package is used to execute a command that creates a DOS window.
292The GSAS programs are then run by a batch file in this DOS window.
293Due to limitations in Tcl/Tk & Windows, the DOS window runs independently
294of EXPGUI, so the lock file (<tt>EXPGUI.LCK</tt>) is also used to suspend
295EXPGUI. While EXPGUI is waiting, the
296<a Href="expguierr.html#lock">
297Please wait...
298</a>
299window shown to the left is displayed. When the GSAS program completes, the
300lock file is deleted, the window automatically disappears and EXPGUI resumes.
301Should a problem arise where the file is not deleted, EXPGUI can be resumed by
302pressing the "Continue" button.
303
304<BR clear=all>
305<h3>GSAS menus</h3>
306
307A description of the EXPGUI menus follows. Use the links to obtain
308more information, including a very
309brief description of the function of each menu option.
310Note that an option may appear under more than one menu.
311
312<DL><DL>
313
314<A Href="expguic.html#1">
315<H3>C.1 File Menu</H3>
316</A>
317<DL><DL>
318The options on the File menu as is the custom contains the commands
319for reading and writing experiment files, as well as starting
320and ending the program.
321</DL></DL>
322
323<A Href="expguic.html#2">
324<h3>C.2 Options Menu</h3>
325</A>
326<DL><DL>
327This menu contains options that determine how EXPGUI runs.
328</DL></DL>
329
330<A Href="expguic.html#3">
331<h3>C.3 Powder Menu</h3>
332</A>
333<DL><DL>
334This menu contains links to GSAS programs used for powder diffraction
335analysis.
336</DL></DL>
337
338<A Href="expguic.html#4">
339<h3>C.4 Single Crystal Menu</h3>
340</A>
341<DL><DL>
342This menu contains links to GSAS programs used for
343single-crystal diffraction analysis.
344</DL></DL>
345
346<A Href="expguic.html#5">
347<h3>C.5 Graphics Menu</h3>
348</A>
349<DL><DL>
350This menu contains links to several GSAS and
351non-GSAS programs (such as LIVEPLOT and WIDPLT)
352used for graphical display of data and results.
353</DL></DL>
354
355<A Href="expguic.html#6">
356<h3>C.6 Results Menu</h3>
357</A>
358<DL><DL>
359This menu contains links to several GSAS and
360one non-GSAS (LSTVIEW)
361programs that are used for analysis of results.
362</DL></DL>
363
364<A Href="expguic.html#7">
365<h3>C.7 Calculations Menu</h3>
366</A>
367<DL><DL>
368This menu contains programs for useful crystallographic computations.
369</DL></DL>
370
371<A Href="expguic.html#8">
372<h3>C.8 Import/Export Menu</h3>
373</A>
374<DL><DL>
375This menu contains utilities for importing information into GSAS and
376exporting.
377</DL></DL>
378
379<h2>D. EXPGUI Utility Features</h2></a>
380EXPGUI adds a number of useful functions to the GSAS package. Some,
381but not all, of these features are graphically oriented.
382
383<br clear=all>
384<H3>D.1 LSTVIEW</H3>
385
386<DL><DL>
387LSTVIEW is used to browse through the GSAS output listing. It is
388invoked by the "lstview" command in the GUI.
389<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">LSTVIEW can also be used
390to shorten the .LST file by removing older results from the beginning
391of the file.
392<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">LSTVIEW can also be used to plot R-factors and parameter shifts
393as a function of the cycle number.
394<CENTER><IMG SRC="textview.gif" alt="EXPGUI Screen snapshot"></CENTER>
395</DL></DL>
396
397<br clear=all>
398<H3>D.2 LIVEPLOT</H3>
399<DL><DL>
400<A HREF="liveplot.html">LIVEPLOT</A> shows the observed, calculated
401and difference plots for powder
402refinements. The plot is updated as the refinement progresses. The mouse can
403be used to zoom in on sections of the plot.
404LIVEPLOT uses the <A href="#blt">BLT</A> graphics package.
405<CENTER><IMG SRC="liveplot.gif" alt="LIVEPLOT Screen snapshot"></CENTER>
406<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
407LIVEPLOT can now be enhanced to superimpose peak locations for
408input unit cells or peaks from JCPDS/ICDD entries.
409See the <A HREF="liveplot.html">LIVEPLOT web page</A> for
410further documentation, and in particular, the
411See the <A HREF="liveplot.html#customize">
412LIVEPLOT customization information</A>.
413<P>
414</DL></DL>
415<br clear=all>
416<H3>D.3 BKGEDIT</H3>
417<DL><DL>
418<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
419<A HREF="liveplot.html#bkgedit">BKGEDIT</A> is used to
420fit a GSAS background function to a set of fixed
421background points that are input using the mouse.
422The mouse can also be used to zoom in on sections of the plot.
423BKGEDIT uses the <A href="#blt">BLT</A> graphics package.
424<CENTER><IMG SRC="b2.gif" alt="BKGEDIT Screen snapshot"></CENTER>
425See the <A HREF="liveplot.html#bkgedit">BKGEDIT web page</A> for
426further documentation.
427<P>
428</DL></DL>
429<br clear=all>
430<H3>D.4 EXCLEDT</H3>
431<DL><DL>
432<A HREF="excledt.html">EXCLEDT</A> is used to edit the
433range of data used from a histogram. The upper & lower ranges
434can be adjusted to include more data or use less. Also, it is
435possible to remove sections of the data (exclude regions) that
436have known systematic errors that cannot be modeled.
437EXCLEDT uses the <A href="#blt">BLT</A> graphics package.
438<CENTER><IMG SRC="exc1a.gif" alt="EXCLEDT Screen snapshot"></CENTER>
439See the <A HREF="excledt.html">EXECLEDT web page</A> for
440further documentation.
441<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
442EXCLEDT can now be used to change the simulation range for dummy histograms.
443<P>
444</DL></DL>
445
446<br clear=all>
447<a name="WIDPLT"></a>
448<a name="ABSPLT"></a>
449<H3>D.5 WIDPLT and ABSPLT</H3>
450<DL><DL>
451WIDPLT is used to plot the peak widths that are generated by a set
452of GSAS profile terms (constant wavelength equations, only).
453The parameters from each phase & histogram will be
454read from the .EXP file. It is also possible to input parameters manually.
455By creating a special file (<A HREF="expgui_cfg.html#import">
456described in the customization information</A>), it
457is possible to define reference curves
458that are loaded automatically for comparison.
459<CENTER><IMG SRC="widplt.gif" alt="EXPGUI Screen snapshot"></CENTER>
460<P>
461ABSPLT is used to plot the absorption/reflectivity correction for a
462histogram. Values are loaded from the histogram(s), but can be edited manually.
463<P>
464WIDPLT and ABSPLT both use the <A href="#blt">BLT</A> graphics package.
465
466</DL></DL>
467
468<br clear=all>
469<a name="ConvertUnix"></a>
470<a name="ConvertWin"></a>
471<h3>D.6 File Conversions</h3> 
472<DL><DL>
473<P>
474GSAS data, experiment and instrument parameter files are
475expected to have a format with exactly 80 characters per line followed
476by a carriage return and then a linefeed (82 characters total per line).
477Files in this format can be read in "Direct Access" mode.
478Recent versions of GSAS will attempt to detect and repair files that
479are not in this format, but if the file is incorrectly formatted and
480by chance the length of the file is divisible by 82, the problem in the
481file format will not be detected.
482The Convert menu
483in can be used to convert files into the correct format.
484The original version of the
485file is retained and renamed.
486<P>
487</DL></DL>
488
489<br clear=all>
490<a name="Composition"></a>
491<h3>D.7 Compute Composition</h3> 
492<DL><DL>
493The composition box shows the unit cell and asymmetric unit composition
494for all phases in a material. Site multiplicities and occupancies are
495taken into account.
496</DL></DL>
497
498<br clear=all>
499<a name="DeleteHistoryRecords"></a>
500<h3>D.8 Delete History Records</h3> 
501<DL><DL>
502Every time a GSAS program (including EXPGUI) is run, an entry is added to
503the "history records" in the .EXP file. After 999 entries have been written,
504no more can be added to the file. Further, reading large numbers of history
505records can slow the GSAS programs
506(this is less of a problem on faster computers). For these reasons, it may be
507a good idea to prune the older history records from the file. If more than 100
508history records are found in an experiment file, EXPGUI suggests that the
509older history entries be deleted. Alternately the File/EraseHistory command
510can be used to invoke the this option.
511<P>
512On the dialog the number of history records to be retained is specified.
513Also, after records have been deleted, the remaining records can be renumbered
514starting with 1, so that the 999 record limit is not reached.
515</DL></DL>
516
517<h2>E. Coordinate Export & Import Features</h2></a>
518EXPGUI can be used to read coordinates in formats not
519supported in GSAS. Coordinates can also be exported in a variety of
520formats as well.
521
522<A name="import">
523<h3>E.1 Coordinate Import Formats</h3> 
524Coordinates can be imported using the
525<A HREF="expgui2.html#addphase">"Add Phase"</A>,
526<A HREF="expgui2.html#addatoms">"Add Atoms"</A> or
527<A HREF="expgui2.html#replacephase">"Replace Phase"</A> 
528buttons on the <A HREF="expgui2.html">Phase Pane</A>, by choosing
529the format from the pull-down list to the right of the
530"Import atoms/phase from" button. The formats currently supported
531are listed below.
532Note that it is relatively easy to add new routines for
533importing coordinates;
534see the <A HREF="expgui_cfg.html#import">
535customization information</A> for more details.
536<DL><DL>
537<DT><B>Crystallographic Information File (CIF)</B><DD>
538Coordinates can be read from single block or multiblock CIF files
539using DDL1. If more than one block containing coordinates is found in the
540file, a CIF browser is available to help select the desired block.
541<DT><B>PowderCell .CEL files</B><DD>
542This format is used by the DOS and Windows PowderCell program, a valuable
543program for the transformation and visualization of structures.
544<DT><B>GSAS .EXP files</B><DD>
545This routine is used to copy coordinates, unit cell parameters and space group
546information from other GSAS experiment (.EXP) files.
547</DL></DL>
548
549<A name="export">
550<h3>E.2 Coordinate Export Formats</h3> 
551Coordinates can be written using the Import/Export=>"Coord Export" menu.
552Note that contents of the submenu will depend on the
553number of export routines found in the EXPGUI directory when the menu
554is first created, thus it is relatively easy to add new routines for
555importing coordinates;
556see the <A HREF="expgui_cfg.html#export">
557customization information</A> for more details.
558<DL><DL>
559<DT><B>Crystallographic Information File (CIF)</B><DD>
560Powder Diffraction Crystallographic Information files (pdCIFs) can
561be created by the GSAS2CIF program. The GSAS2CIF menu item
562invokes this program.
563<a name="ExportMSI"></a>
564<DT><B>MSI .xtl format</B><DD>
565This writes a .xtl file, as is used in Insight-II and
566Cerius2 (Molecular Simulations, Inc.). The routine
567attempts to convert GSAS space group names properly, as well as
568correctly label "Origin 2" setting, however, the naming conversion
569will not work for all valid GSAS space groups. Some effort may be needed
570by the user to get everything worked out correctly.
571<a name="ExportSPF"></a>
572<DT><B>PLATON .spf (Standard Parameter File) format</B><DD>
573This writes a .spf file, as used in
574<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.cryst.chem.uu.nl/platon/">Platon</A> and
575<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.
576Some attempt is made to get space group naming right, but there is
577no assurance of quality here.
578<a name="ExportSHELX"></a>
579<DT><B>SHELX .ins format</B><DD>
580This writes coordinates and symmetry, as used in the SHELX-97 program, and
581perhaps as used some other programs, such as CrystalMaker. In addition to
582exporing the coordinates and displacement parameters, the fields that
583are generated are TITL, CELL, LATT, SYMM and SFAC. Note that the
584wavelength, included as the first number on the CELL "card", is set to the
585arbitrary value of 1/2.
586</DL></DL>
587
588<A name=tcltk>
589<H2>
590<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
591Tcl/Tk</A></H2>
592The
593<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
594Tcl/Tk program</A> is a platform-independent scripting language that is
595used to implement most of EXPGUI. This software is available for free
596and must be loaded in order to use EXPGUI. See the
597installation notes for
598<A HREF="expgui_Win_readme.html">Windows</A>,
599and for
600<A HREF="expgui_Unix_readme.html">UNIX</A> for information on how to do this.
601While learning Tcl/Tk is a great thing to do, it is not a requirement
602for using or installing EXPGUI.
603
604<A name=winexec>
605<H3>
606WINEXEC</H3>
607<UL>
608The WINEXEC package is needed under Windows-95 and its offspring
609(-98 and -ME). See the <A HREF="expgui_Win_readme.html">Windows installation
610notes</A> for more details.
611</UL>
612
613<A name=blt>
614<H3>
615BLT Package</H3>
616<UL>
617The BLT graphics package is used by the WIDPLT, LIVEPLOT, BKGEDIT & 
618EXCLEDT routines. If the
619package can not be found by these routines, an error message,
620"Error -- Unable to load the BLT package", will be displayed. It is also
621possible for the package to be installed, but not configured properly.
622If this is the case, a message,
623"BLT Setup Error: could not access a Blt_ routine...", will be displayed.
624This is most common in UNIX and is discussed further in the
625<A HREF="expgui_Unix_readme.html">UNIX installation notes</A>. Also see
626<A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
627http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html
628</A> for more information on installation of BLT.
629</UL>
630
631<A name=La>
632<H3>
633La (Linear Algebra) Package</H3>
634<UL>
635The
636<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=www.hume.com">Hume
637</A>
638Linear Algebra Tcl Package,
639<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=www.hume.com">
640La</A>,
641is used by the BKGEDIT
642routine to perform least-squares fitting. If the
643package can not be found, the routine cannot run.
644If the package cannot be found, a message,
645"Error -- Unable to load the La package" will be displayed. This
646should not happen, since the package is included with the EXPGUI files.
647So if get this error you probably have an incomplete installation.
648Note that the La package requires Tcl/Tk version 8.1 or higher, so that if
649you are using an older version of Tcl/Tk, you will need to upgrade.
650See the installation instructions for
651<A HREF="expgui_Win_readme.html">Windows</A>,
652and for
653<A HREF="expgui_Unix_readme.html">UNIX</A> for more information on Tcl/Tk.
654</UL>
655
656<H2>
657Acknowledgments</H2>
658Praise to Larson and
659<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm">
660Von Dreele</A> for GSAS, <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.scriptics.com/">Ousterhout</A>
661for Tcl/Tk,
662Przemek Klosowski</A>
663for convincing me to learn Tcl/Tk
664and Jonathan Wasserman for helping get this project started.
665Thanks also to
666Pamela Whitfield of the NRC (Canada) for writing large
667sections of the
668<A Href="expgui7.html">Preferential Orientation Pane</A>
669and the
670<A Href="expgui6.html">Profile Constraints pane</A>
671code and to John Cowgill for the "Export to GRACE" code.
672<P>
673<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
674GSAS</A>
675is 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">
676Robert B. Von Dreele</A>, MS-H805,
677Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions
678or kudos concerning GSAS should be sent to Robert B. Von Dreele at
679<A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A>
680EXPGUI is written by Brian H. Toby of the NIST Center for Neutron Research,
681<A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A> 
682with help from Jonathan Wasserman.
683
684<P><hr><blockquote>
685<P>GSAS is Copyright, 1984-2000, by
686the Regents of the University of California.
687The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36)
688by the Los Alamos National Laboratory, which is operated by the University
689of California for the U.S. Department of Energy. The U.S. Government is
690licensed to use, reproduce, and distribute this software. Permission is
691granted to the public to copy and use this software without charge, provided
692that this notice and any statement of authorship are reproduced on all
693copies. Neither the Government nor the University makes any warranty, express
694or implied, or assumes any liability or responsibility for the use of this
695software.
696
697<P>The author of EXPGUI is a U.S. Government employee which means that
698EXPGUI is not subject to copyright. Have fun with it. Modify it. Please write
699new sections and make them available to the rest of the world.
700
701<p>Neither the U.S. Government nor any author makes any warranty,
702expressed or implied, or assumes any liability or responsibility
703for the use of this information or the software described
704here. Brand names cited herein are used for
705identification purposes and do not constitute an endorsement by NIST.
706</blockquote>
707
708<P><hr WIDTH="100%">
709
710<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
711<font size=-1><? lastmod(); ?> </font>
712<br>$Revision: 615 $ $Date: 2009-12-04 23:09:08 +0000 (Fri, 04 Dec 2009) $
713</blockquote>
714</body>
715</html>
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