source: trunk/doc/expgui.html @ 523

Last change on this file since 523 was 523, checked in by toby, 13 years ago

# on 2002/01/22 21:06:17, toby did:
ABSPLT
improve utility section
coordinate import/export section
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  • Property rcs:date set to 2002/01/22 21:06:17
  • Property rcs:lines set to +147 -33
  • Property rcs:rev set to 1.23
  • Property rcs:state set to Exp
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File size: 27.0 KB
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1<html>
2<head>
3   <META NAME="Author" CONTENT="Brian H. Toby">
4   <title>EXPGUI</title>
5   <meta name="keywords" content="crystallography, Rietveld, diffraction,
6   GSAS, EXPGUI">
7</HEAD>
8<style>
9A:link {text-decoration:none}
10A:vlink {text-decoration:none}
11</style>
12
13<BODY BGCOLOR="#FFFFFF"
14      topmargin="0" leftmargin="0" marginwidth="0" marginheight="0" 
15      text="#000000" link="#0033ff" vlink="#0033ff" alink="#0033ff">
16
17<?
18   include("/var/www/include/navigation.inc");
19   include("/var/www/include/utility.inc");
20?>
21<blockquote><font face="arial, helvetica, sans-serif">
22
23<center><h1>
24<HR noshade width="75%" size="2" align="center">
25EXPGUI<BR>
26A Graphical User Interface for
27<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
28GSAS</A>
29<HR noshade width="75%" size="2" align="center">
30</h1></center>
31<P><P>
32<I><B>
33<blockquote>
34Note that the current EXPGUI release is intended to work with the
35current GSAS release. [EXPGUI v1.47 or later requires GSAS from Oct 2001
36(or later) for all features to work as described].
37</blockquote>
38</I></B>
39<P><P>
40EXPGUI is a graphical interface for the
41Los Alamos
42<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
43GSAS</A> package.
44EXPGUI does two things:
45it can be used to directly modify the GSAS
46experiment file with a graphical user interface (GUI) and
47it can be used to invoke the programs inside the
48GSAS package such as EXPEDT, GENLES, FOURIER...
49These programs can be run from a menu or in many cases by pressing buttons.
50EXPGUI is written using the
51<A href="#tcltk">Tcl/Tk</A> scripting language.
52<P>
53This web page describes the different actions that
54can be accomplished with the different panes and the
55contents of the menus. The table below contains links to the other
56web accessible documentation.
57<P>
58<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=CENTER>
59<TR><TH BGCOLOR="#F0F0F0" rowspan=3>GUI Sections</TH>
60<TH><A Href="expgui1.html">Least Squares</A></TH>
61<TH><A Href="expgui2.html">Phase info</A></TH>
62<TH><A Href="expgui3.html">Histogram info</A></TH>
63</TR>
64<TR>
65<TH><A Href="expgui4.html">Scaling info</A></TH>
66<TH><A Href="expgui5.html">Profile terms</A></TH>
67<TH><A Href="expgui6.html">Constraints</A></TH>
68</TR>
69<TR>
70<TH><A Href="expgui7.html">Preferred Orientation</A></TH>
71<TH><A Href="expguic.html">Menus</A></TH>
72<TH>&nbsp;</TH>
73</TR>
74<TR><TH BGCOLOR="#F0F0F0" rowspan=2>Utilities:</TH>
75<TH><A Href="liveplot.html">LIVEPLOT</A></TH>
76<TH><A Href="liveplot.html">BKGEDIT</A></TH>
77<TH><A Href="excledt.html">EXCLEDT</A></TH>
78</TR>
79<TR>
80<TH><A Href="#WIDPLT">WIDPLT</A></TH>
81<TH><A Href="#ABSPLT">ABSPLT</A></TH>
82<TH>&nbsp;</TH>
83</TR>
84<TR><TH BGCOLOR="#F0F0F0">Installation Notes:</TH>
85<TH><A Href="expgui_Unix_readme.html">Unix</A></TH>
86<TH><A Href="expgui_Win_readme.html">Windows</A></TH>
87<TH><A Href="expgui_cfg.html">Customization</A></TH>
88</TR>
89<TR><TH BGCOLOR="#F0F0F0">Tutorials:</TH>
90<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial1/index.html">TOF</A></TH>
91<TH><A Href="http://www.ncnr.nist.gov/xtal/software/expgui/tutorial2/index.html">CW Neutron</A></TH>
92<TH>&nbsp;</TH>
93</TR>
94<TR><TH BGCOLOR="#F0F0F0">Messages:</TH>
95<TH><A Href="expguierr.html#Error">Error</A></TH>
96<TH><A Href="expguierr.html#Warn">Warning</A></TH>
97<TH><A Href="expguierr.html#Info">Informational</A></TH>
98</TR>
99<TR><TH BGCOLOR="#F0F0F0">Other:</TH>
100<TH><A Href="expgui_intro.html">Introduction</A></TH>
101<TH><A Href="wishlist.html">Recent & Planned<BR>Improvements</A></TH>
102<TH><A Href="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf">
103<I>J. Appl. Cryst.</i><BR>article</A></TH>
104</TR>
105</TABLE><BR CLEAR=ALL>
106<P>
107<B>Citations.</B>
108The appropriate citations to be used for GSAS and EXPGUI are:
109<UL>
110<LI>
111A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)",
112Los Alamos National Laboratory Report LAUR 86-748 (2000).
113<A HREF="ftp://ftp.lanl.gov/public/gsas/manual/GSASManual.pdf">
114[link to PDF file at Los Alamos ftp server]
115</A>
116<LI>
117B. H. Toby, <i>EXPGUI</i>, a graphical user interface for <i>GSAS</i>,
118<i>J. Appl. Cryst.</i> <b>34</b>, 210-213 (2001).
119<A HREF="http://www.ncnr.nist.gov/xtal/software/EXPGUI_reprint.pdf">
120[link to PDF file]
121</A>
122</UL>
123<P>
124<B>Mailing List.</B>
125If you would like to get news about about new features
126& bug fixes in EXPGUI and also support
127the project by demonstrating how many people use it,
128please send e-mail to
129<a href="mailto:brian.toby@nist.gov?subject=EXPGUI Mailing List">Brian.Toby@NIST.GOV</a>.
130<P>
131<hr>
132
133<h2>A. Experiment file editing</h2>
134<P>
135<DL><DL>
136When an experiment (.EXP) file is read, a copy is made in local
137computer memory. In most cases, values are changed in this
138"in memory" copy of the experiment file
139as this information is changed by the user on the screen.
140<img SRC="rederror.gif" align=LEFT BORDER=3 alt="EXPGUI Screen snapshot">
141<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
142If there is an error in the typed value, (for example if "1..0" is typed, or
143"1.5" is typed where an integer is expected), these values are
144not saved. In this case, the text is turned red, to indicate
145that an error is present, as shown in the figure to the left, where "90.000x"
146has been entered for alpha.
147The edited version of the experiment file is written back out to
148disk when the "File/Save" or "File/Save as"
149<A Href="expguic.html#1">menu bar options</A>
150are used. The File/Save operation is done automatically before any GSAS
151programs, such as GENLES or EXPEDT, are run.
152<P>
153
154Since the GSAS experiment file is quite complex,
155values are grouped together by function, approximately
156following the outline of the EXPEDT program.
157Each set of values is given a
158"tabbed pane" on a window that has the appearance of a notebook (see below).
159<center><B>
160<br>The notebook pane tabs.
161<br><img SRC="panebar1.gif"  BORDER=3 alt="EXPGUI Screen snapshot">
162</center></B>
163In some cases, where values are
164too numerous or complex to fit onto the notebook pane, one or more buttons
165may be present on a pane that will create a separate window,
166where the associated values can be modified.
167These values are not recorded in the
168"in memory" copy of the experiment file unless the "Save" button on this window
169is pressed. If "Cancel" is pressed, no changes are made.
170Each notebook pane is listed below with a link to the web page documenting
171that pane.
172
173<A Href="expgui1.html">
174<h3>A.1 Least Squares (LS) Controls Pane</h3>
175</A><A Href="expgui2.html">
176<h3>A.2 Phase Pane</h3> 
177</A><A Href="expgui3.html">
178<h3>A.3 Histogram pane</h3> 
179</A><A Href="expgui4.html">
180<h3>A.4 Scaling pane</h3> 
181</A><A Href="expgui5.html">
182<h3>A.5 Profile pane</h3> 
183</A><A Href="expgui6.html">
184<h3>A.6 Constraints pane</h3>
185</A><A Href="expgui7.html">
186<h3>A.7 Preferential Orientation Pane</h3>
187</A>
188<br clear=all>
189</DL></DL>
190<h2>B. Shortcuts</h2></a>
191<a name="multiplehistogram">
192<h3>B.1 Multiple Histogram Selection</h3></a>
193<DL><DL>
194This mode allows parameters to be changed for groups of
195histograms.
196When the "Multiple Histogram Selection" mode is off,
197it is possible to modify parameters
198and refinement flags for only a single histogram, but
199the other settings allow groups of histograms
200to be selected and modified.
201<A href="#mouseactions">(see Mouse Actions)</A>.
202<P>
203It does not make sense, however, to globally modify
204instrument-related parameters and flags for different
205histogram types.
206So global actions can be limited to a single class
207of histogram types (e.g. TOF, CW Neutron,...), which
208allows these parameters to be set for groups of
209similar histograms. Thus, if this mode is set to "All"
210the Histogram and Profile panes are disabled.
211<P>
212The setting for "Multiple Histogram Selection" mode is
213displayed above each histogram selection box and is
214selected using the "Multiple Hist. Selection" item on the
215Options menu to create a submenu or by clicking on the display.
216Note that another option in this "Multiple Hist. Selection"
217submenu is an option "Group Phases Together" that controls how
218EXPGUI treats phases having
219the same profile type that is used when multiple histograms are selected. If
220the "Group Phases Together" option is on, then the refinement flags for
221all phases with the same histogram types are grouped together, when possible.
222If this option is off, phases are treated separately.
223<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
224If the left mouse button is used to click on the selection mode display,
225the mode is cycled between the available modes. If the right mouse
226button is used, the mode is reset, to disable multiple histogram selection.
227<p>
228<a name="mouseactions">
229</DL></DL>
230<h3>B.2 Mouse Actions</h3></a>
231<DL><DL>
232A range of atoms or (in multiple selection mode) histograms may be
233selected by dragging (holding down) the left mouse button. It is also
234possible to select a range by using the Shift key with the left mouse
235button. To select or deselect individual entries, use the Control key
236with the left mouse button. Pressing the right mouse button selects all
237entries in a list.
238</DL></DL>
239
240<h2>C. Menu Commands and Programs</h2>
241<p>
242GSAS programs are invoked either through use of the menu bar
243<center><B>
244<br>The menu bar.
245<br><img SRC="menubar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
246</center></B>
247or by "pressing" a button on the button bar. The button bar
248simply provides an easy way to access commonly used
249actions on the menu bar. Users can
250<A HREF="expgui_cfg.html">
251configure the menu bar</A> to include their own preferred actions and, with
252some knowledge of the program and Tcl/Tk,
253add their own commands to the menu bar or button bar.
254
255<center><B>
256<br>The button bar.
257<br><img SRC="buttonbar.gif" BORDER=3 alt="EXPGUI Screen snapshot">
258</center></B>
259
260<h3>Invoking of GSAS programs</h3>
261When GSAS programs are invoked, in most cases EXPGUI is suspended while
262the GSAS program is run in a terminal (or DOS) window. When the terminal
263window is closed, EXPGUI is restarted. If desired (see the
264<A Href="expguic.html#Autoicon">
265"Iconify during GSAS"</A>
266option) while this occurs, EXPGUI can be made into an icon
267to save screen space.
268<P>
269<img src="powpref4a.gif" align=left>
270Once the GSAS program has finished, if the program has modified
271the .EXP file,
272<a Href="expguierr.html#Overwrite">
273"File has been modified..."</a>message box
274similar to the one to the left is displayed (also see the more complete
275discussion on the <a Href="expguierr.html#Overwrite">messages page</A>.
276Note that this message can be avoided if the
277<A Href="expguic.html#Autoupdate">
278"Autoload EXP"</A>
279option is used.
280<BR clear=all>
281<P>
282Note that in both Windows-95 and Windows-NT, a file named <tt>EXPGUI.LCK</tt>
283is created while the GSAS program runs. The presence of this file is used
284to suspend the LIVEPLOT program, since LIVEPLOT has sometimes crashed
285when run at the same time as GENLES (no such problem has been seen in Unix).
286This file is deleted when the GSAS program completes.
287<P>
288<img src="lock.gif" align=left>
289In Windows-9x, the <a Href="expgui_Win_readme.html#Winexec">Winexec</a>
290package is used to execute a command that creates a DOS window.
291The GSAS programs are then run by a batch file in this DOS window.
292Due to limitations in Tcl/Tk & Windows, the DOS window runs independently
293of EXPGUI, so the lock file (<tt>EXPGUI.LCK</tt>) is also used to suspend
294EXPGUI. While EXPGUI is waiting, the
295<a Href="expguierr.html#lock">
296Please wait...
297</a>
298window shown to the left is displayed. When the GSAS program completes, the
299lock file is deleted, the window automatically disappears and EXPGUI resumes.
300Should a problem arise where the file is not deleted, EXPGUI can be resumed by
301pressing the "Continue" button.
302
303<BR clear=all>
304<h3>GSAS menus</h3>
305
306A description of the EXPGUI menus follows. Use the links to obtain
307more information, including a very
308brief description of the function of each menu option.
309Note that an option may appear under more than one menu.
310
311<DL><DL>
312
313<A Href="expguic.html#1">
314<H3>C.1 File Menu</H3>
315</A>
316<DL><DL>
317The options on the File menu as is the custom contains the commands
318for reading and writing experiment files, as well as starting
319and ending the program.
320</DL></DL>
321
322<A Href="expguic.html#2">
323<h3>C.2 Options Menu</h3>
324</A>
325<DL><DL>
326This menu contains options that determine how EXPGUI runs.
327</DL></DL>
328
329<A Href="expguic.html#3">
330<h3>C.3 Powder Menu</h3>
331</A>
332<DL><DL>
333This menu contains links to GSAS programs used for powder diffraction
334analysis.
335</DL></DL>
336
337<A Href="expguic.html#4">
338<h3>C.4 Single Crystal Menu</h3>
339</A>
340<DL><DL>
341This menu contains links to GSAS programs used for
342single-crystal diffraction analysis.
343</DL></DL>
344
345<A Href="expguic.html#5">
346<h3>C.5 Graphics Menu</h3>
347</A>
348<DL><DL>
349This menu contains links to several GSAS and
350non-GSAS programs (such as LIVEPLOT and WIDPLT)
351used for graphical display of data and results.
352</DL></DL>
353
354<A Href="expguic.html#6">
355<h3>C.6 Results Menu</h3>
356</A>
357<DL><DL>
358This menu contains links to several GSAS and
359one non-GSAS (LSTVIEW)
360programs that are used for analysis of results.
361</DL></DL>
362
363<A Href="expguic.html#7">
364<h3>C.7 Calculations Menu</h3>
365</A>
366<DL><DL>
367This menu contains programs for useful crystallographic computations.
368</DL></DL>
369
370<A Href="expguic.html#8">
371<h3>C.8 Import/Export Menu</h3>
372</A>
373<DL><DL>
374This menu contains utilities for importing information into GSAS and
375exporting.
376</DL></DL>
377
378<h2>D. EXPGUI Utility Features</h2></a>
379EXPGUI adds a number of useful functions to the GSAS package. Some,
380but not all, of these features are graphically oriented.
381
382<br clear=all>
383<H3>D.1 LSTVIEW</H3>
384
385<DL><DL>
386LSTVIEW is used to browse through the GSAS output listing. It is
387invoked by the "lstview" command in the GUI.
388<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">LSTVIEW can also be used
389to shorten the .LST file by removing older results from the beginning
390of the file.
391<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">LSTVIEW can also be used to plot R-factors and parameter shifts
392as a function of the cycle number.
393<CENTER><IMG SRC="textview.gif" alt="EXPGUI Screen snapshot"></CENTER>
394</DL></DL>
395
396<br clear=all>
397<H3>D.2 LIVEPLOT</H3>
398<DL><DL>
399<A HREF="liveplot.html">LIVEPLOT</A> shows the observed, calculated
400and difference plots for powder
401refinements. The plot is updated as the refinement progresses. The mouse can
402be used to zoom in on sections of the plot.
403LIVEPLOT uses the <A href="#blt">BLT</A> graphics package.
404<CENTER><IMG SRC="liveplot.gif" alt="LIVEPLOT Screen snapshot"></CENTER>
405<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
406LIVEPLOT can now be enhanced to superimpose peak locations for
407input unit cells or peaks from JCPDS/ICDD entries.
408See the <A HREF="liveplot.html">LIVEPLOT web page</A> for
409further documentation, and in particular, the
410See the <A HREF="liveplot.html#customize">
411LIVEPLOT customization information</A>.
412<P>
413</DL></DL>
414<br clear=all>
415<H3>D.3 BKGEDIT</H3>
416<DL><DL>
417<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
418<A HREF="liveplot.html#bkgedit">BKGEDIT</A> is used to
419fit a GSAS background function to a set of fixed
420background points that are input using the mouse.
421The mouse can also be used to zoom in on sections of the plot.
422BKGEDIT uses the <A href="#blt">BLT</A> graphics package.
423<CENTER><IMG SRC="b2.gif" alt="BKGEDIT Screen snapshot"></CENTER>
424See the <A HREF="liveplot.html#bkgedit">BKGEDIT web page</A> for
425further documentation.
426<P>
427</DL></DL>
428<br clear=all>
429<H3>D.4 EXCLEDT</H3>
430<DL><DL>
431<A HREF="excledt.html">EXCLEDT</A> is used to edit the
432range of data used from a histogram. The upper & lower ranges
433can be adjusted to include more data or use less. Also, it is
434possible to remove sections of the data (exclude regions) that
435have known systematic errors that cannot be modeled.
436EXCLEDT uses the <A href="#blt">BLT</A> graphics package.
437<CENTER><IMG SRC="exc1a.gif" alt="EXCLEDT Screen snapshot"></CENTER>
438See the <A HREF="excledt.html">EXECLEDT web page</A> for
439further documentation.
440<IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!">
441EXCLEDT can now be used to change the simulation range for dummy histograms.
442<P>
443</DL></DL>
444
445<br clear=all>
446<a name="WIDPLT"></a>
447<a name="ABSPLT"></a>
448<H3>D.5 WIDPLT and ABSPLT</H3>
449<DL><DL>
450WIDPLT is used to plot the peak widths that are generated by a set
451of GSAS profile terms (constant wavelength equations, only).
452The parameters from each phase & histogram will be
453read from the .EXP file. It is also possible to input parameters manually.
454By creating a special file (<A HREF="expgui_cfg.html#import">
455described in the customization information</A>), it
456is possible to define reference curves
457that are loaded automatically for comparison.
458<CENTER><IMG SRC="widplt.gif" alt="EXPGUI Screen snapshot"></CENTER>
459<P>
460ABSPLT is used to plot the absorption/reflectivity correction for a
461histogram. Values are loaded from the histogram(s), but can be edited manually.
462<P>
463WIDPLT and ABSPLT both use the <A href="#blt">BLT</A> graphics package.
464
465</DL></DL>
466
467<br clear=all>
468<a name="ConvertUnix"></a>
469<a name="ConvertWin"></a>
470<h3>D.6 File Conversions</h3> 
471<DL><DL>
472<P>
473GSAS data, experiment and instrument parameter files are
474expected to have a format with exactly 80 characters per line followed
475by a carriage return and then a linefeed (82 characters total per line).
476Files in this format can be read in "Direct Access" mode.
477Recent versions of GSAS will attempt to detect and repair files that
478are not in this format, but if the file is incorrectly formatted and
479by chance the length of the file is divisible by 82, the problem in the
480file format will not be detected.
481The Convert menu
482in can be used to convert files into the correct format.
483The original version of the
484file is retained and renamed.
485<P>
486</DL></DL>
487
488<br clear=all>
489<a name="Composition"></a>
490<h3>D.7 Compute Composition</h3> 
491<DL><DL>
492The composition box shows the unit cell and asymmetric unit composition
493for all phases in a material. Site multiplicities and occupancies are
494taken into account.
495</DL></DL>
496
497<br clear=all>
498<a name="DeleteHistoryRecords"></a>
499<h3>D.8 Delete History Records</h3> 
500<DL><DL>
501Every time a GSAS program (including EXPGUI) is run, an entry is added to
502the "history records" in the .EXP file. After 999 entries have been written,
503no more can be added to the file. Further, reading large numbers of history
504records can slow the GSAS programs
505(this is less of a problem on faster computers). For these reasons, it may be
506a good idea to prune the older history records from the file. If more than 100
507history records are found in an experiment file, EXPGUI suggests that the
508older history entries be deleted. Alternately the File/EraseHistory command
509can be used to invoke the this option.
510<P>
511On the dialog the number of history records to be retained is specified.
512Also, after records have been deleted, the remaining records can be renumbered
513starting with 1, so that the 999 record limit is not reached.
514</DL></DL>
515
516<h2>E. Coordinate Export & Import Features</h2></a>
517EXPGUI can be used to read coordinates in formats not
518supported in GSAS. Coordinates can also be exported in a variety of
519formats as well.
520
521<A name="import">
522<h3>E.1 Coordinate Import Formats</h3> 
523Coordinates can be imported using the
524<A HREF="expgui2.html#addphase">"Add Phase"</A>,
525<A HREF="expgui2.html#addatoms">"Add Atoms"</A> or
526<A HREF="expgui2.html#replacephase">"Replace Phase"</A> 
527buttons on the <A HREF="expgui2.html">Phase Pane</A>, by choosing
528the format from the pull-down list to the right of the
529"Import atoms/phase from" button. The formats currently supported
530are listed below.
531Note that it is relatively easy to add new routines for
532importing coordinates;
533see the <A HREF="expgui_cfg.html#import">
534customization information</A> for more details.
535<DL><DL>
536<DT><B>Crystallographic Information File (CIF)</B><DD>
537Coordinates can be read from single block or multiblock CIF files
538using DDL1. If more than one block containing coordinates is found in the
539file, a CIF browser is available to help select the desired block.
540<DT><B>PowderCell .CEL files</B><DD>
541This format is used by the DOS and Windows PowderCell program, a valuable
542program for the transformation and visualization of structures.
543<DT><B>GSAS .EXP files</B><DD>
544This routine is used to copy coordinates, unit cell parameters and space group
545information from other GSAS experiment (.EXP) files.
546</DL></DL>
547
548<A name="export">
549<h3>E.2 Coordinate Export Formats</h3> 
550Coordinates can be written using the Import/Export=>"Coord Export" menu.
551Note that contents of the submenu will depend on the
552number of export routines found in the EXPGUI directory when the menu
553is first created, thus it is relatively easy to add new routines for
554importing coordinates;
555see the <A HREF="expgui_cfg.html#export">
556customization information</A> for more details.
557<DL><DL>
558<DT><B>Crystallographic Information File (CIF)</B><DD>
559Powder Diffraction Crystallographic Information files (pdCIFs) can
560be created by the GSAS2CIF program. The GSAS2CIF menu item
561invokes this program.
562<a name="ExportMSI"></a>
563<DT><B>MSI .xtl format</B><DD>
564This writes a .xtl file, as is used in Insight-II and
565Cerius2 (Molecular Simulations, Inc.). The routine
566attempts to convert GSAS space group names properly, as well as
567correctly label "Origin 2" setting, however, the naming conversion
568will not work for all valid GSAS space groups. Some effort may be needed
569by the user to get everything worked out correctly.
570<a name="ExportSPF"></a>
571<DT><B>PLATON .spf (Standard Parameter File) format</B><DD>
572This writes a .spf file, as used in
573<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.cryst.chem.uu.nl/platon/">Platon</A> and
574<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.
575Some attempt is made to get space group naming right, but there is
576no assurance of quality here.
577<a name="ExportSHELX"></a>
578<DT><B>SHELX .ins format</B><DD>
579This writes coordinates and symmetry, as used in the SHELX-97 program, and
580perhaps as used some other programs, such as CrystalMaker. In addition to
581exporing the coordinates and displacement parameters, the fields that
582are generated are TITL, CELL, LATT, SYMM and SFAC. Note that the
583wavelength, included as the first number on the CELL "card", is set to the
584arbitrary value of 1/2.
585</DL></DL>
586
587<A name=tcltk>
588<H2>
589<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
590Tcl/Tk</A></H2>
591The
592<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
593Tcl/Tk program</A> is a platform-independent scripting language that is
594used to implement most of EXPGUI. This software is available for free
595and must be loaded in order to use EXPGUI. See the
596installation notes for
597<A HREF="expgui_Win_readme.html">Windows</A>,
598and for
599<A HREF="expgui_Unix_readme.html">UNIX</A> for information on how to do this.
600While learning Tcl/Tk is a great thing to do, it is not a requirement
601for using or installing EXPGUI.
602
603<A name=winexec>
604<H3>
605WINEXEC</H3>
606<UL>
607The WINEXEC package is needed under Windows-95 and its offspring
608(-98 and -ME). See the <A HREF="expgui_Win_readme.html">Windows installation
609notes</A> for more details.
610</UL>
611
612<A name=blt>
613<H3>
614BLT Package</H3>
615<UL>
616The BLT graphics package is used by the WIDPLT, LIVEPLOT, BKGEDIT & 
617EXCLEDT routines. If the
618package can not be found by these routines, an error message,
619"Error -- Unable to load the BLT package", will be displayed. It is also
620possible for the package to be installed, but not configured properly.
621If this is the case, a message,
622"BLT Setup Error: could not access a Blt_ routine...", will be displayed.
623This is most common in UNIX and is discussed further in the
624<A HREF="expgui_Unix_readme.html">UNIX installation notes</A>. Also see
625<A HREF="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
626http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html
627</A> for more information on installation of BLT.
628</UL>
629
630<A name=La>
631<H3>
632La (Linear Algebra) Package</H3>
633<UL>
634The
635<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=www.hume.com">Hume
636</A>
637Linear Algebra Tcl Package,
638<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=www.hume.com">
639La</A>,
640is used by the BKGEDIT
641routine to perform least-squares fitting. If the
642package can not be found, the routine cannot run.
643If the package cannot be found, a message,
644"Error -- Unable to load the La package" will be displayed. This
645should not happen, since the package is included with the EXPGUI files.
646So if get this error you probably have an incomplete installation.
647Note that the La package requires Tcl/Tk version 8.1 or higher, so that if
648you are using an older version of Tcl/Tk, you will need to upgrade.
649See the installation instructions for
650<A HREF="expgui_Win_readme.html">Windows</A>,
651and for
652<A HREF="expgui_Unix_readme.html">UNIX</A> for more information on Tcl/Tk.
653</UL>
654
655<H2>
656Acknowledgments</H2>
657Praise to Larson and
658<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://lansce.lanl.gov/lujan/staff12/vondreele.htm">
659Von Dreele</A> for GSAS, <A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=http://www.scriptics.com/">Ousterhout</A>
660for Tcl/Tk,
661Przemek Klosowski</A>
662for convincing me to learn Tcl/Tk
663and Jonathan Wasserman for helping get this project started.
664Thanks also to
665Pamela Whitfield of the NRC (Canada) for writing large
666sections of the
667<A Href="expgui7.html">Preferential Orientation Pane</A>
668and the
669<A Href="expgui6.html">Profile Constraints pane</A>
670code.
671<P>
672<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html">
673GSAS</A>
674is 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">
675Robert B. Von Dreele</A>, MS-H805,
676Los Alamos National Laboratory, Los Alamos, NM 87545. Problems, questions
677or kudos concerning GSAS should be sent to Robert B. Von Dreele at
678<A HREF="MAILTO:vondreele@lanl.gov">vondreele@lanl.gov</A>
679EXPGUI is written by Brian H. Toby of the NIST Center for Neutron Research,
680<A HREF="MAILTO:Brian.Toby@NIST.GOV">Brian.Toby@NIST.GOV</A> 
681with help from Jonathan Wasserman.
682
683<P><hr><blockquote>
684<P>GSAS is Copyright, 1984-2000, by
685the Regents of the University of California.
686The GSAS software was produced under a U.S. Government contract (W-7405-ENG-36)
687by the Los Alamos National Laboratory, which is operated by the University
688of California for the U.S. Department of Energy. The U.S. Government is
689licensed to use, reproduce, and distribute this software. Permission is
690granted to the public to copy and use this software without charge, provided
691that this notice and any statement of authorship are reproduced on all
692copies. Neither the Government nor the University makes any warranty, express
693or implied, or assumes any liability or responsibility for the use of this
694software.
695
696<P>The author of EXPGUI is a U.S. Government employee which means that
697EXPGUI is not subject to copyright. Have fun with it. Modify it. Please write
698new sections and make them available to the rest of the world.
699
700<p>Neither the U.S. Government nor any author makes any warranty,
701expressed or implied, or assumes any liability or responsibility
702for the use of this information or the software described
703here. Brand names cited herein are used for
704identification purposes and do not constitute an endorsement by NIST.
705</blockquote>
706
707<p><hr><a href="http://www.ncnr.nist.gov/staff/toby/">Brian Toby</a> (<a href="mailto:brian.toby@nist.gov">Brian.Toby@NIST.GOV</a>)
708<br>
709$Revision: 523 $ $Date: 2009-12-04 23:07:35 +0000 (Fri, 04 Dec 2009) $
710</blockquote>
711</body>
712</html>
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