source: trunk/doc/wishlist.html @ 832

Last change on this file since 832 was 832, checked in by toby, 11 years ago

# on 2005/02/09 21:47:06, toby did:
updates

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  • Property rcs:date set to 2005/02/09 21:47:06
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  • Property rcs:rev set to 1.35
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
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1<html>
2<head>
3   <title>EXPGUI Wish List</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" 
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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<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
23<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
24</TH><TH><A  Href="revlog.html">Full change log</A> 
25</TH></TR></TABLE><BR CLEAR=ALL>
26
27<center><h1>
28<HR noshade width="75%" size="2" align="center">
29EXPGUI Wish List<BR>
30New Features Completed, In Progress, Planned, or Requested
31<HR noshade width="75%" size="2" align="center">
32</h1></center>
33<P>
34This page describes recent features added to EXPGUI or that are being
35considered for addition.
36See the <A HREF="expgui.html">EXPGUI documentation</A> for a description of
37the current features and see <A HREF="revlog.html">the EXPGUI Revision log</A>
38for a complete list of all changes for the source files.
39
40<H2>Requested EXPGUI improvements</H2><DL>
41The suggested improvements obtained from EXPGUI users are listed here.
42Prioritization is based in part on input from users, from back when
43EXPGUI development was supported by NIST via ATP intramural program.
44At present EXPGUI development is progressing slowly, since the work
45is not funded.
46<P>
47In the list below, dates for requests are noted in parenthesis when known.
48Additional suggestions and input on priorities are welcome; send them to
49the author of EXPGUI,
50<a href="mailto:brian.toby@nist.gov?subject=EXPGUI suggestions">Brian.Toby@NIST.GOV</a>
51<H3>Requests, 2002-</H3><DL>
52<UL>
53<LI> Set up simple magnetic refinements (5/03)
54<LI> Save window sizes & placement information (4/03)
55<LI> Fix a coordinate for origin definition (4/03)
56<LI> Change .gsas_config to gsas.config for Windows (3/03)
57<font color=red>(done, 5/03)</font>
58<LI> Warn to run POWPREF after adding phases, histograms,
59changing phase or histogram flags (profile?) (2/03)
60<font color=red>(done, 4/03)</font>
61
62<LI> Improve ability to add multibank histograms in one swell foop (2/03)
63<font color=red>(done, 8/03)</font>
64
65<LI> Export diffraction data to FOX (2/03)
66<font color=red>(done, 4/03)</font>
67
68<LI> Mac OS X support (1/03)
69<font color=red>(testing in progress, 11/03)</font>
70
71<LI> Support Fourier map export for FOX (1/03)
72<font color=red>(to appear as export option in FORPLOT)</font>
73
74<LI> Add support for WINUTILS
75   (see http://prdownloads.sourceforge.net/tomasoft/ and
76   http://sourceforge.net/project/showfiles.php?group_id=1616)
77as an alternative to WINEXEC
78<font color=red>(done, 9/04)</font>
79
80<LI> Adding Profile constraints -- dummy out profile functions that are not present (7/02)
81
82<LI> Update LSTVIEW plots with latest refinements results (7/02)
83
84<LI> Allow setting the "anisotropic broadening axis" for sfec, ptec,... (7/02)
85
86<LI> Display Rwp in LSTVIEW & EXPGUI (7/02)
87
88<LI> Allow setting up DISAGL controls; in particular flag for inclusion
89of Fourier peaks [EXPEDT: K D D F] (7/02)
90
91<LI> Least Squares options: atom shift limits [enable/disable] (5/02)
92
93<LI> Edit histogram weighting factors (5/02)
94
95<LI> Least Squares options commonly needed for single crystal work (3/02)
96<OL>
97<LI> F   - Change minimization function
98<LI> N n - Lower D-spacing limit
99<LI> R   - Change the weight modification flag, Robust
100<LI> S n - Set a Lower I/SigI cut-off in RFN-F
101<LI> W n - Refinement weight option "n"
102</OL>
103
104<LI> List single crystal histograms; useful options/parameters are:
105use/ignore flag, scale factor, damping & refinement flag (3/02)
106
107<LI> Show cursor position in Liveplot (1/02)
108<font color=red>(done)</font>
109
110<LI> Label LIVEPLOT phase by phase name (1/02)
111<font color=red>(done)</font>
112</UL>
113</DL>
114<H3>Requests, 2001 and before</H3><DL>
115<H4>
116Highest
117Priority</h4><UL>
118
119<LI> graphical excluded region editing
120<font color=red>(done)</font>
121
122<LI> Fixed background editor; fit a Chebeschev polynomial to
123        selected background points
124<font color=red>(done)</font>
125
126<LI> import coordinates from EXP files
127<font color=red>(done)</font>
128
129<LI> import coordinates from .xtl files
130<font color=red>(done)</font>
131
132<LI> import coordinates from Platon (.spf) files
133<font color=red>(done)</font>
134
135<LI> support the new archived .EXP files (.Oxx)
136<font color=red>(done)</font>
137
138<LI> Liveplot: look for a valid histogram on startup
139<font color=red>(done)</font>
140
141<LI> support new refinement control options (convergence...)
142<font color=red>(done)</font>
143
144<LI> support histogram flags
145<font color=red>(done)</font>
146
147<LI> Support macromolecular phases
148<font color=red>(done)</font>
149
150</UL><h4>
151Medium
152Priority</h4><UL>
153
154<LI> support histogram flags for non-powder
155(single xtal & soft-constraint) histograms.
156<font color=red>(done)</font>
157
158<LI> Support dummy histograms for powder simulations
159<font color=red>(done)</font>
160
161<LI> Revisit GSAS2CIF to export results to CIF
162<font color=red>(done)</font>
163
164<LI> Show status information (R-factors & dates) from selected .EXP files & 
165.Oxx files
166<font color=red>(done)</font>
167
168<LI> Rework coordinate export interface
169<font color=red>(done)</font>
170
171<LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker)
172<font color=red>(done)</font>
173
174<LI> Support dummy histograms in EXCLEDT
175<font color=red>(done)</font>
176
177<LI> Plot absorption corrections (11/01)
178<font color=red>(done)</font>
179
180<LI> Delete .LST flags in lstview (12/01)
181<font color=red>(done)</font>
182
183<LI> Add GUI support for bond-distance soft constraints
184[a major project]
185
186<LI> "finalplot" program for publication-quality output
187
188<LI> Import diffraction data from CIFs
189
190<LI> Fourier Transform interface,
191perhaps with two parts: set up options for map computing and at some
192point later think about map viewing options.
193
194</UL><h4>
195Low
196Priority</h4><UL>
197
198<LI> "save as" for DISAGL output
199<font color=red>(done)</font>
200
201<LI> log/graph parameter shifts vs cycle
202<font color=red>(done)</font>
203
204<LI> instrument parameter file editor
205<font color=red>(done, 5/03)</font>
206
207<LI> import all histogram parameters (e.g. bkg, profile, scale, ...)
208        from another .EXP file
209
210<LI> import from other .EXP:  Preferred orientation, Restraints, Constraints...
211
212<LI> export Le Bail reflection intensities to SHELX & EXPO formats
213
214<LI> "wizard" that would lead new users through the steps of
215        setting up a refinement. This may be hard to do well, but ideas
216        are solicited.
217
218</UL><h4>
219Not Planned
220</h4><UL>
221
222<LI> Shelx style disagl output
223<font color=red>(done, <a href="gsas2cif.html#cifselect">see CIFSelect</a>)</font>
224
225<LI> point & click GUI-Forplot
226
227<LI> save plot as metafile
228
229</UL>
230<hr>
231</DL>
232
233<a name="WhatsNew"></a>
234<H2>RECENT ADDITIONS TO EXPGUI</H2><DL>
235Additional features & fixes added to EXPGUI since mid-2000 are listed here,
236with an approximate date the features were added and the EXPGUI version
237where the feature was added. This list includes only the more significant
238changes.
239For a complete list of all changes for the source files
240see <A HREF="revlog.html">the EXPGUI Revision log.</A>
241<P>
242<DT>Cleanup/Bug fixes
243<DD>Require BWidget package; provide a clear error message when not found.
244Fix vector access in liveplot (not broken?) & excledt for BLT2.4z.
245More documentation changes.
246(9/2004, 1.75)
247<DT>Installation/instructions
248<DD>New GSAS/EXPGUI packages have been created for
249all platforms using the new Tcl/Tk starkits.
250The installation instructions for Windows, SGI/Linux & Mac OS X have
251been extensively revised.
252(9/2004, 1.74)
253<DT>WINUTILS
254<DD>EXPGUI now can use the WINUTILS or WINEXEC package to run
255GSAS programs in a COMMAND.COM window on Windows-95/-98 and -ME.
256This was needed to update to a newer Tcl/Tk release that fixes
257a hang in -XP. Note that WINUTILS & WINEXEC are not used
258in -NT/-2000/-XP.
259Also, misc "package require" etc. to use Tcl/Tk Starkit (all platforms).
260(9/2004, 1.74)
261<DT>Coordinate export to DRAWXTL
262<DD>new export routine creates a .STR file for the
263very nice
264<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=
265http://www.lwfinger.net/drawxtl/">DRAWXTL</A> visualization program.
266(9/2004, 1.74)
267<DT>Coordinate export to CIF
268<DD>new export routine creates a bare-bones CIF file with coordinates
269for a phase.
270(9/2004, 1.73)
271<DT>Fix non-ASCII character bug
272<DD>A bug was fixed that previously allowed EXPGUI to place
273non-ASCII characters into a .EXP file. GSAS could not read these files.
274This may not address every possible way this could happen (I was bit
275by this before, see note on v1.64), but should catch a lot more of these
276problems.
277(9/2004, 1.73)
278
279<DT>zoom fixes for BLT2.4z
280<DD>BLT 2.4z changes, yet again the binding for zooming; EXCLEDT & BKGEDIT
281were updated to address this. The best cure for this is probably to not
282use the mouse buttons for other purposes.
283(5/2004, 1.72)
284<DT>LIVEPLOT ignore bad element attributes
285<DD>if a bad color value, etc. was saved for liveplot, the program would
286not start; this has been fixed.
287(5/2004, 1.72)
288<DT>Open Console
289<DD>An "open console" command has been added to the help menu in EXPGUI,
290LSTVIEW, LIVEPLOT, BKGFIT, WIDPLT & ABSPLT to help with debugging
291(5/2004, 1.72)
292
293<DT>Misc bug fixes (from Lachlan)
294<DD>make sure initial alpha1:2 ratio is 0.5 not 0.0; fix INSTEDIT none button;
295save changes before BKGEDIT.
296(5/2004, 1.71)
297<DT>(obs-calc)/sigma
298<DD>Add (obs-calc)/sigma plotting to LIVEPLOT
299(4/2004, 1.71)
300<DT>Fox export
301<DD>Flag origin 2 space groups for FOX XML output
302(4/2004, 1.71)
303<DT>INSTEDIT bug
304<DD>Add ITYP line to instrument parameter file
305(4/2004, 1.71)
306<DT>Scan plot zoom
307<DD>The zoom region in LIVEPLOT, EXCLEDT & BKGEDIT can be moved around
308with the arrow keys (convenient!)
309(4/2004, 1.71)
310
311<DT>Customization for OS X
312<DD>On OS X, EXPGUI will set app & define icon for .EXP files
313(1/2004, 1.69)
314
315<DT>CIF updates
316<DD>Update CIF codes to use different indexing scheme for dictionaries
317(12/2003, 1.68)
318
319<DT>reflection mark bug in excledt
320<DD>Fix edit broken close button for edit reflection marks in excledt; remove
321unneeded phases from option list; implement reflection mark shortcuts [press
3221 for phase 1,...]
323(12/2003, 1.65)
324
325<DT>Fix "Chinese date bug"
326<DD>Windows computers set to operate with Chinese inserted timezone reference
327into .EXP history record with chinese characters; this made .EXP file invalid
328within GSAS. The time zone is no longer recorded.
329(11/2003, 1.64)
330
331<DT>Change "Use new name" for archived .EXP files
332<DD>If you are reloading an archived .EXP file, you can copy it to be the
333latest version of the current .EXP file, or supply a new name. Previously,
334it saved the current file under a new name -- what was I thinking then?
335(11/2003, 1.64)
336
337<DT>OS X compatible
338<DD>This version of EXPGUI runs under Macintosh OS X(!)
339(11/2003, 1.64)
340
341<DT>Add Multiple Histograms
342<DD>This option allows two or more "banks" of data to be read in a single
343pass for use with multibank diffractometers
344(8/2003, 1.62)
345
346<P>
347<DT>Instrument parameter file editor
348<DD>This is used to modify and create instrument parameter files
349(5/2003, 1.61)
350
351<DT>Absorption correction big fix.
352<DD>The problem where a change made by EXPGUI causes EXPEDT to garble
353the ABSCOR record has been located and fixed, finally. Thanks are due to
354detailed bug reports from 3 different people, so that this bug could be
355tracked down!
356(5/2003, 1.61)
357
358
359<DT>Change .gsas_config to c:\gsas.config on windows
360<DD>The name ~/.gsas_config makes sense in UNIX but is clumsy in Windows
361(5/2003, 1.61)
362
363<DT>LIVEPLOT export
364<DD>Liveplot now exports data to FOX and .CSV files (to produce publication
365quality graphics).
366(4/2003, 1.60)
367
368<DT>Export to FOX
369<DD>EXPGUI can now export coordinates & raw data to FOX
370(Free Objects for Xtallography, objcryst.sourceforge.net)
371via XML.
372(9/2002, 1.58) & 
373(4/2003, 1.60)
374
375<DT>TOF bug fixes, POWPREF nagging
376<DD>The "add histogram", EXCLEDT and BKGEDIT sections were reworked to
377correct errors in handling TOF datasets. EXPGUI flags changes that
378would require POWPREF to be run before GENLES and warns if POWPREF is not
379run.
380(4/2003, 1.60)
381
382<DT>GSAS2CIF, FillCIF & CIFSelect
383<DD>The GSAS2CIF program has been rewritten, the FillCIF utility
384has been created to edit the new CIF templates
385and the new CIFSelect utility is provided to edit distance & angle publication
386flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process.
387(9/2002, 1.58)
388
389
390<DT>Fix profile constraint bug
391<DD>Profile constraints now must have a histogram & phase selected;
392defaults are used, where appropriate.
393(9/2002, 1.58)
394
395<DT>Profile Constraint bug fixes
396<DD>The cancel button is fixed & the continue button for new constraints
397works only when 1 or more terms are selected.
398(7/2002, 1.56)
399
400<DT>Show cursor position in LIVEPLOT
401<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
402(press "L" for live cursor).
403(2/2002, 1.55)
404
405<DT>Bug fixes
406<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
407(2/2002, 1.55)
408
409<DT>Absorption/Reflection Correction
410<DD>A new box has been added to the histogram pane to control
411the absorption parameters.
412(1/2002, 1.55)
413
414<DT>Coordinate Import/Export
415<DD>Export formats can now be added at run-time by writing
416export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
417is now supported.
418<BR>
419Import from .xtl & .spf (PLATON) files. For
420.xtl import, automatically shift Origin 1 to origin 2.
421<BR>
422Better translation/checking of space group names on import. Space groups are
423better checked against spacegroup.ref in import_cif.tcl as was added
424to import_spf.tcl & import_xtl.tcl.
425(1/2002, 1.54)
426
427<DT>Support macromolecular phases.
428<DD>mm phases can be edited on phase panel & a mm constraints
429sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
430(1/2002, 1.54)
431
432<DT>ABSPLT
433<DD>Display absorption/reflectivity correction
434(new program).
435(1/2002, 1.54)
436
437<DT>BKGEDIT
438<DD>fit terms using linear least squares. Background
439functions 1-6 now are implemented. Colors/symbol size a little nicer.
440(1/2002, 1.54)
441
442<DT>LIVEPLOT
443<DD>Cycle through histograms with the "N" keyboard key.
444<BR>
445Optionally Label tickmarks by phase name & edit phase label on
446the edit tickmarks menu.
447<BR>
448Plots can now be exported to GRACE (aka xmgr) to
449produce publication-quality graphics. A similar
450feature for a Windows program,
451preferably a common and not overly expensive (at least for academic users),
452if one can be found that accepts ASCII command files.
453(1/2002, 1.54)
454
455<DT>LSTVIEW enhancements<DD>
456LSTVIEW can now be used to plot R-factors as a function of the
457cycle number. If the summary of shifts output option is on,
458the ratio of shifts to standard uncertainty can also be plotted.
459<BR>
460LSTVIEW can also delete some or all of the .LST file contents.
461<BR>
462Minor bugs were also corrected.
463(1/2002, 1.54)
464
465<DT>Bug fixes<DD>
466Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
467with old BLT versions; manual zoom reset; saveas error;
468(12/2001, 1.53)
469
470<DT>EXP info<DD>
471Display R-factors, etc. in .EXP file open dialog.
472(12/2001, 1.52)
473
474<DT>Histogram Flags<DD>
475Histogram flags can be set for all types of histograms.
476(11/2001, 1.51)
477
478<DT>Dummy Histograms<DD>
479Dummy histogram ranges can now be changed in the EXCLEDT routine.
480(11/2001, 1.50)
481
482<DT>
483Excluded region/Data limits editor
484<DD>
485Major rewrite to make compatible with Win-9x & add dummy histogram support
486(11/2001, 1.50)
487
488<DT>LIVEPLOT, BKGEDIT & EXCLEDT
489<DD>new features: manual zoom (z key) and cycle between histograms
490(n key)
491(11/2001, 1.50)
492
493<DT>Update archived file treatment<DD>
494Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
495of hexidecimal digits, as is now done in EXPEDT, GENLES,...
496Archived files can now be read directly in Windows & Unix.
497(10/2001, 1.49)
498
499<DT>Import coordinates from EXP files<DD>
500A .EXP or .Oxx file is selected (as well as a phase,
501if more than one is present) and the coordinates are imported into
502the current experiment file.
503(10/2001, 1.48)
504
505<DT>Web help<DD>
506Fix -NT & -2000 bug in bringing up web pages
507
508<DT>Dummy Histograms<DD>
509Dummy histograms are used to simulate powder diffraction patterns.
510It is now possible to set them up in EXPEDT using the "add histogram"
511button.
512(9/2001, 1.47)
513
514<DT>
515Histogram flags
516<DD>
517The use/do not use flag for histograms can now be set using a button
518on the histogram pane.
519(9/2001, 1.47)
520
521<DT>
522Excluded region/Data limits editor
523<DD>
524This allows the range of data to be included in the refinement
525to be selected graphically.
526(9/2001, 1.46)
527
528<DT>
529Adjustable screen font selection
530<DD>
531Font size can now be selected from a menu. Convenient, as well as
532perhaps improving on utility for folks with visual disabilities.
533The customization discussion in expgui_cfg.html
534now tells how to do override the default families & relative sizes.
535(9/2001, 1.46)
536
537<DT>
538Add Marquardt damping, LeBail damping to GUI
539<DD>
540These parameters are on "LS Controls" pane, along with
541the convergence parameter. The <a HREF="expgui1.html">documentation for this
542pane</A>
543has also been expanded
544to better explain what these options do. (7/2001, 1.44)
545
546<DT>
547Fixed background points (BKGEDIT)
548<DD>
549Fits a Chebeshev polynomial to a set of fixed points input by a user.
550If need be (not recommended, though) the background points
551can be input to GSAS as fixed background values. (7/2001, 1.44)
552<DT>
553"doc-less" install
554<DD>
555Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
556local system (6/2001, 1.43)
557
558<DT>
559Load archived files (Unix only)
560<DD>
561A convenient way to load archived versions of the .EXP file has been
562added to the EXPNAM command (4/2001, 1.42).
563
564<DT>
565Sort atoms to be added
566<DD>
567A convenient way to sort the atom list (4/2001, 1.42).
568
569<DT>
570WWW links
571<DD>
572Implemented context-sensitive help that brings up web pages
573from local storage. (10/2000, 1.38)
574
575<DT>
576Error reporting
577<DD>
578When an invalid entry is specified, (for example 1..0 is typed, instead
579of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
580flag the error. This only happens for entries on the main panes. For
581entries on modal dialogs (where there a "done" or "keep" button), these
582errors will be reported only when the button is pressed. (10/2000, 1.38)
583
584<DT>
585Import Atoms/Import Phase
586<DD>
587A CIF import routine is now available. (10/2000, 1.38)
588
589<DT>
590"Non-shell" version of EXPGUI
591<DD>
592EXPGUI has two functions, 1) to act as a "shell" that calls the
593various GSAS programs, and 2) to edit the .EXP file. For use with
594MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
595to turn off the "shell" features -- by calling EXPGUI with the argument
596-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
597This mode has not yet been tested and is not expected to
598be needed due to the OS X release. (10/2000, 1.36)
599
600<DT>
601NIST accessibility requirement
602<DD>
603NIST requires that all images in WWW pages have an ALT= tag included.
604This has been done on all the documentation HTML pages, despite the
605fact that (in this case) it adds no new content for anyone.
606
607<DT>
608Change space group/Import from file
609<DD>
610A mechanism where one can specify a new space group, cell,
611and reinput all atoms for the phase (to get site syms correct). One can
612keep the old atoms for the phase or replace them. It is possible
613to do this manually or with a file import capability.
614At present the only file type accepted is
615the .CEL format from PowderCell. New format filters can be "dropped" in
616place. (8/2000, 1.33)
617
618<DT>
619Import Atoms/Import Phase
620<DD>
621This appears on the add atoms & add phase dialogs and draws on the above.
622(8/2000, 1.33)
623
624<DT>
625Transform Atoms
626<DD>
627There is now a "xform atom(s)" button on the phase pane that
628can be used to transform coordinates,
629globally set the occupancy & Uiso and switch atoms between
630iso/aniso and erase selected groups of atoms
631(8/2000, 1.31)
632
633<DT>
634Delete phases
635<DD>
636Work around -- change phase flags on the histogram page (appears when 2+ phases
637present).
638(8/2000, 1.31)
639
640<DT>
641Spherical Harmonic (ODF) Preferred Orientation
642<DD>
643done
644(7/2000, 1.29)
645
646<DT>
647Define background types
648<DD>
649The pull-down background selection menu now shows the names of the
650background functions (7/2000, 1.29)
651
652
653</DL>
654<hr>
655<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
656<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
657</TH><TH><A  Href="revlog.html">Full change log</A>
658</TH></TR></TABLE>
659
660<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
661<font size=-1><? lastmod(); ?> </font>
662<br>
663$Revision: 832 $ $Date: 2009-12-04 23:12:48 +0000 (Fri, 04 Dec 2009) $
664</blockquote>
665</body>
666</html>
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