source: trunk/doc/expgui.html @ 611

Last change on this file since 611 was 611, checked in by toby, 14 years ago

# on 2002/07/18 20:01:41, toby did:
add gsas2cif reference
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  • Property rcs:date set to 2002/07/18 20:01:41
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File size: 27.1 KB
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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/tutorial1/index.html">TOF</A></TH>
90<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial2/index.html">CW Neutron</A></TH>
91<TH>&nbsp;</TH>
92</TR>
93<TR><TH BGCOLOR="#F0F0F0">Messages:</TH>
94<TH><A Href="expguierr.html#Error">Error</A></TH>
95<TH><A Href="expguierr.html#Warn">Warning</A></TH>
96<TH><A Href="expguierr.html#Info">Informational</A></TH>
97</TR>
98<TR><TH BGCOLOR="#F0F0F0">Other:</TH>
99<TH><A Href="expgui_intro.html">Introduction</A></TH>
100<TH><A Href="wishlist.html">Recent & Planned<BR>Improvements</A></TH>
101<TH><A Href="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf">
102<I>J. Appl. Cryst.</i><BR>article</A></TH>
103</TR>
104</TABLE><BR CLEAR=ALL>
105<P>
106<B>Citations.</B>
107The appropriate citations to be used for GSAS and EXPGUI are:
108<UL>
109<LI>
110A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)",
111Los Alamos National Laboratory Report LAUR 86-748 (2000).
112<A HREF="ftp://ftp.lanl.gov/public/gsas/manual/GSASManual.pdf">
113[link to PDF file at Los Alamos ftp server]
114</A>
115<LI>
116B. H. Toby, <i>EXPGUI</i>, a graphical user interface for <i>GSAS</i>,
117<i>J. Appl. Cryst.</i> <b>34</b>, 210-213 (2001).
118<A HREF="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf">
119[link to PDF file]
120</A>
121</UL>
122<P>
123<B>Mailing List.</B>
124If you would like to get news about about new features
125& bug fixes in EXPGUI and also support
126the project by demonstrating how many people use it,
127please send e-mail to
128<a href="mailto:brian.toby@nist.gov?subject=EXPGUI Mailing List">Brian.Toby@NIST.GOV</a>.
129<P>
130<hr>
131
132<h2>A. Experiment file editing</h2>
133<P>
134<DL><DL>
135When an experiment (.EXP) file is read, a copy is made in local
136computer memory. In most cases, values are changed in this
137"in memory" copy of the experiment file
138as this information is changed by the user on the screen.
139<img SRC="rederror.gif" align=LEFT BORDER=3 alt="EXPGUI Screen snapshot">
140<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
141If there is an error in the typed value, (for example if "1..0" is typed, or
142"1.5" is typed where an integer is expected), these values are
143not saved. In this case, the text is turned red, to indicate
144that an error is present, as shown in the figure to the left, where "90.000x"
145has been entered for alpha.
146The edited version of the experiment file is written back out to
147disk when the "File/Save" or "File/Save as"
148<A Href="expguic.html#1">menu bar options</A>
149are used. The File/Save operation is done automatically before any GSAS
150programs, such as GENLES or EXPEDT, are run.
151<P>
152
153Since the GSAS experiment file is quite complex,
154values are grouped together by function, approximately
155following the outline of the EXPEDT program.
156Each set of values is given a
157"tabbed pane" on a window that has the appearance of a notebook (see below).
158<center><B>
159<br>The notebook pane tabs.
160<br><img SRC="panebar1.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
161</center></B>
162In some cases, where values are
163too numerous or complex to fit onto the notebook pane, one or more buttons
164may be present on a pane that will create a separate window,
165where the associated values can be modified.
166These values are not recorded in the
167"in memory" copy of the experiment file unless the "Save" button on this window
168is pressed. If "Cancel" is pressed, no changes are made.
169Each notebook pane is listed below with a link to the web page documenting
170that pane.
171
172<A Href="expgui1.html">
173<h3>A.1 Least Squares (LS) Controls Pane</h3>
174</A><A Href="expgui2.html">
175<h3>A.2 Phase Pane</h3> 
176</A><A Href="expgui3.html">
177<h3>A.3 Histogram pane</h3> 
178</A><A Href="expgui4.html">
179<h3>A.4 Scaling pane</h3> 
180</A><A Href="expgui5.html">
181<h3>A.5 Profile pane</h3> 
182</A><A Href="expgui6.html">
183<h3>A.6 Constraints pane</h3>
184</A><A Href="expgui7.html">
185<h3>A.7 Preferential Orientation Pane</h3>
186</A>
187<br clear=all>
188</DL></DL>
189<h2>B. Shortcuts</h2></a>
190<a name="multiplehistogram">
191<h3>B.1 Multiple Histogram Selection</h3></a>
192<DL><DL>
193This mode allows parameters to be changed for groups of
194histograms.
195When the "Multiple Histogram Selection" mode is off,
196it is possible to modify parameters
197and refinement flags for only a single histogram, but
198the other settings allow groups of histograms
199to be selected and modified.
200<A href="#mouseactions">(see Mouse Actions)</A>.
201<P>
202It does not make sense, however, to globally modify
203instrument-related parameters and flags for different
204histogram types.
205So global actions can be limited to a single class
206of histogram types (e.g. TOF, CW Neutron,...), which
207allows these parameters to be set for groups of
208similar histograms. Thus, if this mode is set to "All"
209the Histogram and Profile panes are disabled.
210<P>
211The setting for "Multiple Histogram Selection" mode is
212displayed above each histogram selection box and is
213selected using the "Multiple Hist. Selection" item on the
214Options menu to create a submenu or by clicking on the display.
215Note that another option in this "Multiple Hist. Selection"
216submenu is an option "Group Phases Together" that controls how
217EXPGUI treats phases having
218the same profile type that is used when multiple histograms are selected. If
219the "Group Phases Together" option is on, then the refinement flags for
220all phases with the same histogram types are grouped together, when possible.
221If this option is off, phases are treated separately.
222<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
223If the left mouse button is used to click on the selection mode display,
224the mode is cycled between the available modes. If the right mouse
225button is used, the mode is reset, to disable multiple histogram selection.
226<p>
227<a name="mouseactions">
228</DL></DL>
229<h3>B.2 Mouse Actions</h3></a>
230<DL><DL>
231A range of atoms or (in multiple selection mode) histograms may be
232selected by dragging (holding down) the left mouse button. It is also
233possible to select a range by using the Shift key with the left mouse
234button. To select or deselect individual entries, use the Control key
235with the left mouse button. Pressing the right mouse button selects all
236entries in a list.
237</DL></DL>
238
239<h2>C. Menu Commands and Programs</h2>
240<p>
241GSAS programs are invoked either through use of the menu bar
242<center><B>
243<br>The menu bar.
244<br><img SRC="menubar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
245</center></B>
246or by "pressing" a button on the button bar. The button bar
247simply provides an easy way to access commonly used
248actions on the menu bar. Users can
249<A HREF="expgui_cfg.html">
250configure the menu bar</A> to include their own preferred actions and, with
251some knowledge of the program and Tcl/Tk,
252add their own commands to the menu bar or button bar.
253
254<center><B>
255<br>The button bar.
256<br><img SRC="buttonbar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
257</center></B>
258
259<h3>Invoking of GSAS programs</h3>
260When GSAS programs are invoked, in most cases EXPGUI is suspended while
261the GSAS program is run in a terminal (or DOS) window. When the terminal
262window is closed, EXPGUI is restarted. If desired (see the
263<A Href="expguic.html#Autoicon">
264"Iconify during GSAS"</A>
265option) while this occurs, EXPGUI can be made into an icon
266to save screen space.
267<P>
268<img src="powpref4a.gif" align=left>
269Once the GSAS program has finished, if the program has modified
270the .EXP file,
271<a Href="expguierr.html#Overwrite">
272"File has been modified..."</a>message box
273similar to the one to the left is displayed (also see the more complete
274discussion on the <a Href="expguierr.html#Overwrite">messages page</A>.
275Note that this message can be avoided if the
276<A Href="expguic.html#Autoupdate">
277"Autoload EXP"</A>
278option is used.
279<BR clear=all>
280<P>
281Note that in both Windows-95 and Windows-NT, a file named <tt>EXPGUI.LCK</tt>
282is created while the GSAS program runs. The presence of this file is used
283to suspend the LIVEPLOT program, since LIVEPLOT has sometimes crashed
284when run at the same time as GENLES (no such problem has been seen in Unix).
285This file is deleted when the GSAS program completes.
286<P>
287<img src="lock.gif" align=left>
288In Windows-9x, the <a Href="expgui_Win_readme.html#Winexec">Winexec</a>
289package is used to execute a command that creates a DOS window.
290The GSAS programs are then run by a batch file in this DOS window.
291Due to limitations in Tcl/Tk & Windows, the DOS window runs independently
292of EXPGUI, so the lock file (<tt>EXPGUI.LCK</tt>) is also used to suspend
293EXPGUI. While EXPGUI is waiting, the
294<a Href="expguierr.html#lock">
295Please wait...
296</a>
297window shown to the left is displayed. When the GSAS program completes, the
298lock file is deleted, the window automatically disappears and EXPGUI resumes.
299Should a problem arise where the file is not deleted, EXPGUI can be resumed by
300pressing the "Continue" button.
301
302<BR clear=all>
303<h3>GSAS menus</h3>
304
305A description of the EXPGUI menus follows. Use the links to obtain
306more information, including a very
307brief description of the function of each menu option.
308Note that an option may appear under more than one menu.
309
310<DL><DL>
311
312<A Href="expguic.html#1">
313<H3>C.1 File Menu</H3>
314</A>
315<DL><DL>
316The options on the File menu as is the custom contains the commands
317for reading and writing experiment files, as well as starting
318and ending the program.
319</DL></DL>
320
321<A Href="expguic.html#2">
322<h3>C.2 Options Menu</h3>
323</A>
324<DL><DL>
325This menu contains options that determine how EXPGUI runs.
326</DL></DL>
327
328<A Href="expguic.html#3">
329<h3>C.3 Powder Menu</h3>
330</A>
331<DL><DL>
332This menu contains links to GSAS programs used for powder diffraction
333analysis.
334</DL></DL>
335
336<A Href="expguic.html#4">
337<h3>C.4 Single Crystal Menu</h3>
338</A>
339<DL><DL>
340This menu contains links to GSAS programs used for
341single-crystal diffraction analysis.
342</DL></DL>
343
344<A Href="expguic.html#5">
345<h3>C.5 Graphics Menu</h3>
346</A>
347<DL><DL>
348This menu contains links to several GSAS and
349non-GSAS programs (such as LIVEPLOT and WIDPLT)
350used for graphical display of data and results.
351</DL></DL>
352
353<A Href="expguic.html#6">
354<h3>C.6 Results Menu</h3>
355</A>
356<DL><DL>
357This menu contains links to several GSAS and
358one non-GSAS (LSTVIEW)
359programs that are used for analysis of results.
360</DL></DL>
361
362<A Href="expguic.html#7">
363<h3>C.7 Calculations Menu</h3>
364</A>
365<DL><DL>
366This menu contains programs for useful crystallographic computations.
367</DL></DL>
368
369<A Href="expguic.html#8">
370<h3>C.8 Import/Export Menu</h3>
371</A>
372<DL><DL>
373This menu contains utilities for importing information into GSAS and
374exporting.
375</DL></DL>
376
377<h2>D. EXPGUI Utility Features</h2></a>
378EXPGUI adds a number of useful functions to the GSAS package. Some,
379but not all, of these features are graphically oriented.
380
381<br clear=all>
382<H3>D.1 LSTVIEW</H3>
383
384<DL><DL>
385LSTVIEW is used to browse through the GSAS output listing. It is
386invoked by the "lstview" command in the GUI.
387<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">LSTVIEW can also be used
388to shorten the .LST file by removing older results from the beginning
389of the file.
390<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">LSTVIEW can also be used to plot R-factors and parameter shifts
391as a function of the cycle number.
392<CENTER><IMG SRC="textview.gif" alt="EXPGUI Screen snapshot"></CENTER>
393</DL></DL>
394
395<br clear=all>
396<H3>D.2 LIVEPLOT</H3>
397<DL><DL>
398<A HREF="liveplot.html">LIVEPLOT</A> shows the observed, calculated
399and difference plots for powder
400refinements. The plot is updated as the refinement progresses. The mouse can
401be used to zoom in on sections of the plot.
402LIVEPLOT uses the <A href="#blt">BLT</A> graphics package.
403<CENTER><IMG SRC="liveplot.gif" alt="LIVEPLOT Screen snapshot"></CENTER>
404<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
405LIVEPLOT can now be enhanced to superimpose peak locations for
406input unit cells or peaks from JCPDS/ICDD entries.
407See the <A HREF="liveplot.html">LIVEPLOT web page</A> for
408further documentation, and in particular, the
409See the <A HREF="liveplot.html#customize">
410LIVEPLOT customization information</A>.
411<P>
412</DL></DL>
413<br clear=all>
414<H3>D.3 BKGEDIT</H3>
415<DL><DL>
416<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
417<A HREF="liveplot.html#bkgedit">BKGEDIT</A> is used to
418fit a GSAS background function to a set of fixed
419background points that are input using the mouse.
420The mouse can also be used to zoom in on sections of the plot.
421BKGEDIT uses the <A href="#blt">BLT</A> graphics package.
422<CENTER><IMG SRC="b2.gif" alt="BKGEDIT Screen snapshot"></CENTER>
423See the <A HREF="liveplot.html#bkgedit">BKGEDIT web page</A> for
424further documentation.
425<P>
426</DL></DL>
427<br clear=all>
428<H3>D.4 EXCLEDT</H3>
429<DL><DL>
430<A HREF="excledt.html">EXCLEDT</A> is used to edit the
431range of data used from a histogram. The upper & lower ranges
432can be adjusted to include more data or use less. Also, it is
433possible to remove sections of the data (exclude regions) that
434have known systematic errors that cannot be modeled.
435EXCLEDT uses the <A href="#blt">BLT</A> graphics package.
436<CENTER><IMG SRC="exc1a.gif" alt="EXCLEDT Screen snapshot"></CENTER>
437See the <A HREF="excledt.html">EXECLEDT web page</A> for
438further documentation.
439<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
440EXCLEDT can now be used to change the simulation range for dummy histograms.
441<P>
442</DL></DL>
443
444<br clear=all>
445<a name="WIDPLT"></a>
446<a name="ABSPLT"></a>
447<H3>D.5 WIDPLT and ABSPLT</H3>
448<DL><DL>
449WIDPLT is used to plot the peak widths that are generated by a set
450of GSAS profile terms (constant wavelength equations, only).
451The parameters from each phase & histogram will be
452read from the .EXP file. It is also possible to input parameters manually.
453By creating a special file (<A HREF="expgui_cfg.html#import">
454described in the customization information</A>), it
455is possible to define reference curves
456that are loaded automatically for comparison.
457<CENTER><IMG SRC="widplt.gif" alt="EXPGUI Screen snapshot"></CENTER>
458<P>
459ABSPLT is used to plot the absorption/reflectivity correction for a
460histogram. Values are loaded from the histogram(s), but can be edited manually.
461<P>
462WIDPLT and ABSPLT both use the <A href="#blt">BLT</A> graphics package.
463
464</DL></DL>
465
466<br clear=all>
467<a name="ConvertUnix"></a>
468<a name="ConvertWin"></a>
469<h3>D.6 File Conversions</h3> 
470<DL><DL>
471<P>
472GSAS data, experiment and instrument parameter files are
473expected to have a format with exactly 80 characters per line followed
474by a carriage return and then a linefeed (82 characters total per line).
475Files in this format can be read in "Direct Access" mode.
476Recent versions of GSAS will attempt to detect and repair files that
477are not in this format, but if the file is incorrectly formatted and
478by chance the length of the file is divisible by 82, the problem in the
479file format will not be detected.
480The Convert menu
481in can be used to convert files into the correct format.
482The original version of the
483file is retained and renamed.
484<P>
485</DL></DL>
486
487<br clear=all>
488<a name="Composition"></a>
489<h3>D.7 Compute Composition</h3> 
490<DL><DL>
491The composition box shows the unit cell and asymmetric unit composition
492for all phases in a material. Site multiplicities and occupancies are
493taken into account.
494</DL></DL>
495
496<br clear=all>
497<a name="DeleteHistoryRecords"></a>
498<h3>D.8 Delete History Records</h3> 
499<DL><DL>
500Every time a GSAS program (including EXPGUI) is run, an entry is added to
501the "history records" in the .EXP file. After 999 entries have been written,
502no more can be added to the file. Further, reading large numbers of history
503records can slow the GSAS programs
504(this is less of a problem on faster computers). For these reasons, it may be
505a good idea to prune the older history records from the file. If more than 100
506history records are found in an experiment file, EXPGUI suggests that the
507older history entries be deleted. Alternately the File/EraseHistory command
508can be used to invoke the this option.
509<P>
510On the dialog the number of history records to be retained is specified.
511Also, after records have been deleted, the remaining records can be renumbered
512starting with 1, so that the 999 record limit is not reached.
513</DL></DL>
514
515<h2>E. Coordinate Export & Import Features</h2></a>
516EXPGUI can be used to read coordinates in formats not
517supported in GSAS. Coordinates can also be exported in a variety of
518formats as well.
519
520<A name="import">
521<h3>E.1 Coordinate Import Formats</h3> 
522Coordinates can be imported using the
523<A HREF="expgui2.html#addphase">"Add Phase"</A>,
524<A HREF="expgui2.html#addatoms">"Add Atoms"</A> or
525<A HREF="expgui2.html#replacephase">"Replace Phase"</A> 
526buttons on the <A HREF="expgui2.html">Phase Pane</A>, by choosing
527the format from the pull-down list to the right of the
528"Import atoms/phase from" button. The formats currently supported
529are listed below.
530Note that it is relatively easy to add new routines for
531importing coordinates;
532see the <A HREF="expgui_cfg.html#import">
533customization information</A> for more details.
534<DL><DL>
535<DT><B>Crystallographic Information File (CIF)</B><DD>
536Coordinates can be read from single block or multiblock CIF files
537using DDL1. If more than one block containing coordinates is found in the
538file, a CIF browser is available to help select the desired block.
539<DT><B>PowderCell .CEL files</B><DD>
540This format is used by the DOS and Windows PowderCell program, a valuable
541program for the transformation and visualization of structures.
542<DT><B>GSAS .EXP files</B><DD>
543This routine is used to copy coordinates, unit cell parameters and space group
544information from other GSAS experiment (.EXP) files.
545</DL></DL>
546
547<A name="export">
548<h3>E.2 Coordinate Export Formats</h3> 
549Coordinates can be written using the Import/Export=>"Coord Export" menu.
550Note that contents of the submenu will depend on the
551number of export routines found in the EXPGUI directory when the menu
552is first created, thus it is relatively easy to add new routines for
553importing coordinates;
554see the <A HREF="expgui_cfg.html#export">
555customization information</A> for more details.
556<DL><DL>
557<DT><B>Crystallographic Information File (CIF)</B><DD>
558Powder Diffraction Crystallographic Information files (pdCIFs) can
559be created by the GSAS2CIF program. The GSAS2CIF menu item
560invokes this program.
561<a name="ExportMSI"></a>
562<DT><B>MSI .xtl format</B><DD>
563This writes a .xtl file, as is used in Insight-II and
564Cerius2 (Molecular Simulations, Inc.). The routine
565attempts to convert GSAS space group names properly, as well as
566correctly label "Origin 2" setting, however, the naming conversion
567will not work for all valid GSAS space groups. Some effort may be needed
568by the user to get everything worked out correctly.
569<a name="ExportSPF"></a>
570<DT><B>PLATON .spf (Standard Parameter File) format</B><DD>
571This writes a .spf file, as used in
572<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.cryst.chem.uu.nl/platon/">Platon</A> and
573<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.
574Some attempt is made to get space group naming right, but there is
575no assurance of quality here.
576<a name="ExportSHELX"></a>
577<DT><B>SHELX .ins format</B><DD>
578This writes coordinates and symmetry, as used in the SHELX-97 program, and
579perhaps as used some other programs, such as CrystalMaker. In addition to
580exporing the coordinates and displacement parameters, the fields that
581are generated are TITL, CELL, LATT, SYMM and SFAC. Note that the
582wavelength, included as the first number on the CELL "card", is set to the
583arbitrary value of 1/2.
584</DL></DL>
585
586<A name=tcltk>
587<H2>
588<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
589Tcl/Tk</A></H2>
590The
591<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
592Tcl/Tk program</A> is a platform-independent scripting language that is
593used to implement most of EXPGUI. This software is available for free
594and must be loaded in order to use EXPGUI. See the
595installation notes for
596<A HREF="expgui_Win_readme.html">Windows</A>,
597and for
598<A HREF="expgui_Unix_readme.html">UNIX</A> for information on how to do this.
599While learning Tcl/Tk is a great thing to do, it is not a requirement
600for using or installing EXPGUI.
601
602<A name=winexec>
603<H3>
604WINEXEC</H3>
605<UL>
606The WINEXEC package is needed under Windows-95 and its offspring
607(-98 and -ME). See the <A HREF="expgui_Win_readme.html">Windows installation
608notes</A> for more details.
609</UL>
610
611<A name=blt>
612<H3>
613BLT Package</H3>
614<UL>
615The BLT graphics package is used by the WIDPLT, LIVEPLOT, BKGEDIT & 
616EXCLEDT routines. If the
617package can not be found by these routines, an error message,
618"Error -- Unable to load the BLT package", will be displayed. It is also
619possible for the package to be installed, but not configured properly.
620If this is the case, a message,
621"BLT Setup Error: could not access a Blt_ routine...", will be displayed.
622This is most common in UNIX and is discussed further in the
623<A HREF="expgui_Unix_readme.html">UNIX installation notes</A>. Also see
624<A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
625http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html
626</A> for more information on installation of BLT.
627</UL>
628
629<A name=La>
630<H3>
631La (Linear Algebra) Package</H3>
632<UL>
633The
634<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=www.hume.com">Hume
635</A>
636Linear Algebra Tcl Package,
637<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=www.hume.com">
638La</A>,
639is used by the BKGEDIT
640routine to perform least-squares fitting. If the
641package can not be found, the routine cannot run.
642If the package cannot be found, a message,
643"Error -- Unable to load the La package" will be displayed. This
644should not happen, since the package is included with the EXPGUI files.
645So if get this error you probably have an incomplete installation.
646Note that the La package requires Tcl/Tk version 8.1 or higher, so that if
647you are using an older version of Tcl/Tk, you will need to upgrade.
648See the installation instructions for
649<A HREF="expgui_Win_readme.html">Windows</A>,
650and for
651<A HREF="expgui_Unix_readme.html">UNIX</A> for more information on Tcl/Tk.
652</UL>
653
654<H2>
655Acknowledgments</H2>
656Praise to Larson and
657<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm">
658Von Dreele</A> for GSAS, <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.scriptics.com/">Ousterhout</A>
659for Tcl/Tk,
660Przemek Klosowski</A>
661for convincing me to learn Tcl/Tk
662and Jonathan Wasserman for helping get this project started.
663Thanks also to
664Pamela Whitfield of the NRC (Canada) for writing large
665sections of the
666<A Href="expgui7.html">Preferential Orientation Pane</A>
667and the
668<A Href="expgui6.html">Profile Constraints pane</A>
669code and to John Cowgill for the "Export to GRACE" code.
670<P>
671<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
672GSAS</A>
673is 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">
674Robert B. Von Dreele</A>, MS-H805,
675Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions
676or kudos concerning GSAS should be sent to Robert B. Von Dreele at
677<A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A>
678EXPGUI is written by Brian H. Toby of the NIST Center for Neutron Research,
679<A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A> 
680with help from Jonathan Wasserman.
681
682<P><hr><blockquote>
683<P>GSAS is Copyright, 1984-2000, by
684the Regents of the University of California.
685The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36)
686by the Los Alamos National Laboratory, which is operated by the University
687of California for the U.S. Department of Energy. The U.S. Government is
688licensed to use, reproduce, and distribute this software. Permission is
689granted to the public to copy and use this software without charge, provided
690that this notice and any statement of authorship are reproduced on all
691copies. Neither the Government nor the University makes any warranty, express
692or implied, or assumes any liability or responsibility for the use of this
693software.
694
695<P>The author of EXPGUI is a U.S. Government employee which means that
696EXPGUI is not subject to copyright. Have fun with it. Modify it. Please write
697new sections and make them available to the rest of the world.
698
699<p>Neither the U.S. Government nor any author makes any warranty,
700expressed or implied, or assumes any liability or responsibility
701for the use of this information or the software described
702here. Brand names cited herein are used for
703identification purposes and do not constitute an endorsement by NIST.
704</blockquote>
705
706<P><hr WIDTH="100%">
707
708<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
709<font size=-1><? lastmod(); ?> </font>
710<br>$Revision: 611 $ $Date: 2009-12-04 23:09:04 +0000 (Fri, 04 Dec 2009) $
711</blockquote>
712</body>
713</html>
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