source: trunk/doc/wishlist.html @ 817

Last change on this file since 817 was 817, checked in by toby, 11 years ago

# on 2004/09/28 23:47:35, toby did:
up to 1.74

  • Property rcs:author set to toby
  • Property rcs:date set to 2004/09/28 23:47:35
  • Property rcs:lines set to +31 -2
  • Property rcs:rev set to 1.33
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
File size: 19.9 KB
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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" 
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<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>WINUTILS
243<DD>EXPGUI now can use the WINUTILS or WINEXEC package to run
244GSAS programs in a COMMAND.COM window on Windows-95/-98 and -ME.
245This was needed to update to a newer Tcl/Tk release that fixes
246a hang in -XP. Note that WINUTILS & WINEXEC are not used
247in -NT/-2000/-XP.
248Also, misc "package require" etc. to use Tcl/Tk Starkit (all platforms).
249(9/2004, 1.74)
250<DT>Coordinate export to DRAWXTL
251<DD>new export routine creates a .STR file for the
252very nice
253<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=
254http://www.lwfinger.net/drawxtl/">DRAWXTL</A> visualization program.
255(9/2004, 1.74)
256<DT>Coordinate export to CIF
257<DD>new export routine creates a bare-bones CIF file with coordinates
258for a phase.
259(9/2004, 1.73)
260<DT>Fix non-ASCII character bug
261<DD>A bug was fixed that previously allowed EXPGUI to place
262non-ASCII characters into a .EXP file. GSAS could not read these files.
263This may not address every possible way this could happen (I was bit
264by this before, see note on v1.64), but should catch a lot more of these
265problems.
266(9/2004, 1.73)
267
268<DT>zoom fixes for BLT2.4z
269<DD>BLT 2.4z changes, yet again the binding for zooming; EXCLEDT & BKGEDIT
270were updated to address this. The best cure for this is probably to not
271use the mouse buttons for other purposes.
272(5/2004, 1.72)
273<DT>LIVEPLOT ignore bad element attributes
274<DD>if a bad color value, etc. was saved for liveplot, the program would
275not start; this has been fixed.
276(5/2004, 1.72)
277<DT>Open Console
278<DD>An "open console" command has been added to the help menu in EXPGUI,
279LSTVIEW, LIVEPLOT, BKGFIT, WIDPLT & ABSPLT to help with debugging
280(5/2004, 1.72)
281
282<DT>Misc bug fixes (from Lachlan)
283<DD>make sure initial alpha1:2 ratio is 0.5 not 0.0; fix INSTEDIT none button;
284save changes before BKGEDIT.
285(5/2004, 1.71)
286<DT>(obs-calc)/sigma
287<DD>Add (obs-calc)/sigma plotting to LIVEPLOT
288(4/2004, 1.71)
289<DT>Fox export
290<DD>Flag origin 2 space groups for FOX XML output
291(4/2004, 1.71)
292<DT>INSTEDIT bug
293<DD>Add ITYP line to instrument parameter file
294(4/2004, 1.71)
295<DT>Scan plot zoom
296<DD>The zoom region in LIVEPLOT, EXCLEDT & BKGEDIT can be moved around
297with the arrow keys (convenient!)
298(4/2004, 1.71)
299
300<DT>Customization for OS X
301<DD>On OS X, EXPGUI will set app & define icon for .EXP files
302(1/2004, 1.69)
303
304<DT>CIF updates
305<DD>Update CIF codes to use different indexing scheme for dictionaries
306(12/2003, 1.68)
307
308<DT>reflection mark bug in excledt
309<DD>Fix edit broken close button for edit reflection marks in excledt; remove
310unneeded phases from option list; implement reflection mark shortcuts [press
3111 for phase 1,...]
312(12/2003, 1.65)
313
314<DT>Fix "Chinese date bug"
315<DD>Windows computers set to operate with Chinese inserted timezone reference
316into .EXP history record with chinese characters; this made .EXP file invalid
317within GSAS. The time zone is no longer recorded.
318(11/2003, 1.64)
319
320<DT>Change "Use new name" for archived .EXP files
321<DD>If you are reloading an archived .EXP file, you can copy it to be the
322latest version of the current .EXP file, or supply a new name. Previously,
323it saved the current file under a new name -- what was I thinking then?
324(11/2003, 1.64)
325
326<DT>OS X compatible
327<DD>This version of EXPGUI runs under Macintosh OS X(!)
328(11/2003, 1.64)
329
330<DT>Add Multiple Histograms
331<DD>This option allows two or more "banks" of data to be read in a single
332pass for use with multibank diffractometers
333(8/2003, 1.62)
334
335<P>
336<DT>Instrument parameter file editor
337<DD>This is used to modify and create instrument parameter files
338(5/2003, 1.61)
339
340<DT>Absorption correction big fix.
341<DD>The problem where a change made by EXPGUI causes EXPEDT to garble
342the ABSCOR record has been located and fixed, finally. Thanks are due to
343detailed bug reports from 3 different people, so that this bug could be
344tracked down!
345(5/2003, 1.61)
346
347
348<DT>Change .gsas_config to c:\gsas.config on windows
349<DD>The name ~/.gsas_config makes sense in UNIX but is clumsy in Windows
350(5/2003, 1.61)
351
352<DT>LIVEPLOT export
353<DD>Liveplot now exports data to FOX and .CSV files (to produce publication
354quality graphics).
355(4/2003, 1.60)
356
357<DT>Export to FOX
358<DD>EXPGUI can now export coordinates & raw data to FOX
359(Free Objects for Xtallography, objcryst.sourceforge.net)
360via XML.
361(9/2002, 1.58) & 
362(4/2003, 1.60)
363
364<DT>TOF bug fixes, POWPREF nagging
365<DD>The "add histogram", EXCLEDT and BKGEDIT sections were reworked to
366correct errors in handling TOF datasets. EXPGUI flags changes that
367would require POWPREF to be run before GENLES and warns if POWPREF is not
368run.
369(4/2003, 1.60)
370
371<DT>GSAS2CIF, FillCIF & CIFSelect
372<DD>The GSAS2CIF program has been rewritten, the FillCIF utility
373has been created to edit the new CIF templates
374and the new CIFSelect utility is provided to edit distance & angle publication
375flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process.
376(9/2002, 1.58)
377
378
379<DT>Fix profile constraint bug
380<DD>Profile constraints now must have a histogram & phase selected;
381defaults are used, where appropriate.
382(9/2002, 1.58)
383
384<DT>Profile Constraint bug fixes
385<DD>The cancel button is fixed & the continue button for new constraints
386works only when 1 or more terms are selected.
387(7/2002, 1.56)
388
389<DT>Show cursor position in LIVEPLOT
390<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
391(press "L" for live cursor).
392(2/2002, 1.55)
393
394<DT>Bug fixes
395<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
396(2/2002, 1.55)
397
398<DT>Absorption/Reflection Correction
399<DD>A new box has been added to the histogram pane to control
400the absorption parameters.
401(1/2002, 1.55)
402
403<DT>Coordinate Import/Export
404<DD>Export formats can now be added at run-time by writing
405export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
406is now supported.
407<BR>
408Import from .xtl & .spf (PLATON) files. For
409.xtl import, automatically shift Origin 1 to origin 2.
410<BR>
411Better translation/checking of space group names on import. Space groups are
412better checked against spacegroup.ref in import_cif.tcl as was added
413to import_spf.tcl & import_xtl.tcl.
414(1/2002, 1.54)
415
416<DT>Support macromolecular phases.
417<DD>mm phases can be edited on phase panel & a mm constraints
418sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
419(1/2002, 1.54)
420
421<DT>ABSPLT
422<DD>Display absorption/reflectivity correction
423(new program).
424(1/2002, 1.54)
425
426<DT>BKGEDIT
427<DD>fit terms using linear least squares. Background
428functions 1-6 now are implemented. Colors/symbol size a little nicer.
429(1/2002, 1.54)
430
431<DT>LIVEPLOT
432<DD>Cycle through histograms with the "N" keyboard key.
433<BR>
434Optionally Label tickmarks by phase name & edit phase label on
435the edit tickmarks menu.
436<BR>
437Plots can now be exported to GRACE (aka xmgr) to
438produce publication-quality graphics. A similar
439feature for a Windows program,
440preferably a common and not overly expensive (at least for academic users),
441if one can be found that accepts ASCII command files.
442(1/2002, 1.54)
443
444<DT>LSTVIEW enhancements<DD>
445LSTVIEW can now be used to plot R-factors as a function of the
446cycle number. If the summary of shifts output option is on,
447the ratio of shifts to standard uncertainty can also be plotted.
448<BR>
449LSTVIEW can also delete some or all of the .LST file contents.
450<BR>
451Minor bugs were also corrected.
452(1/2002, 1.54)
453
454<DT>Bug fixes<DD>
455Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
456with old BLT versions; manual zoom reset; saveas error;
457(12/2001, 1.53)
458
459<DT>EXP info<DD>
460Display R-factors, etc. in .EXP file open dialog.
461(12/2001, 1.52)
462
463<DT>Histogram Flags<DD>
464Histogram flags can be set for all types of histograms.
465(11/2001, 1.51)
466
467<DT>Dummy Histograms<DD>
468Dummy histogram ranges can now be changed in the EXCLEDT routine.
469(11/2001, 1.50)
470
471<DT>
472Excluded region/Data limits editor
473<DD>
474Major rewrite to make compatible with Win-9x & add dummy histogram support
475(11/2001, 1.50)
476
477<DT>LIVEPLOT, BKGEDIT & EXCLEDT
478<DD>new features: manual zoom (z key) and cycle between histograms
479(n key)
480(11/2001, 1.50)
481
482<DT>Update archived file treatment<DD>
483Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
484of hexidecimal digits, as is now done in EXPEDT, GENLES,...
485Archived files can now be read directly in Windows & Unix.
486(10/2001, 1.49)
487
488<DT>Import coordinates from EXP files<DD>
489A .EXP or .Oxx file is selected (as well as a phase,
490if more than one is present) and the coordinates are imported into
491the current experiment file.
492(10/2001, 1.48)
493
494<DT>Web help<DD>
495Fix -NT & -2000 bug in bringing up web pages
496
497<DT>Dummy Histograms<DD>
498Dummy histograms are used to simulate powder diffraction patterns.
499It is now possible to set them up in EXPEDT using the "add histogram"
500button.
501(9/2001, 1.47)
502
503<DT>
504Histogram flags
505<DD>
506The use/do not use flag for histograms can now be set using a button
507on the histogram pane.
508(9/2001, 1.47)
509
510<DT>
511Excluded region/Data limits editor
512<DD>
513This allows the range of data to be included in the refinement
514to be selected graphically.
515(9/2001, 1.46)
516
517<DT>
518Adjustable screen font selection
519<DD>
520Font size can now be selected from a menu. Convenient, as well as
521perhaps improving on utility for folks with visual disabilities.
522The customization discussion in expgui_cfg.html
523now tells how to do override the default families & relative sizes.
524(9/2001, 1.46)
525
526<DT>
527Add Marquardt damping, LeBail damping to GUI
528<DD>
529These parameters are on "LS Controls" pane, along with
530the convergence parameter. The <a HREF="expgui1.html">documentation for this
531pane</A>
532has also been expanded
533to better explain what these options do. (7/2001, 1.44)
534
535<DT>
536Fixed background points (BKGEDIT)
537<DD>
538Fits a Chebeshev polynomial to a set of fixed points input by a user.
539If need be (not recommended, though) the background points
540can be input to GSAS as fixed background values. (7/2001, 1.44)
541<DT>
542"doc-less" install
543<DD>
544Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
545local system (6/2001, 1.43)
546
547<DT>
548Load archived files (Unix only)
549<DD>
550A convenient way to load archived versions of the .EXP file has been
551added to the EXPNAM command (4/2001, 1.42).
552
553<DT>
554Sort atoms to be added
555<DD>
556A convenient way to sort the atom list (4/2001, 1.42).
557
558<DT>
559WWW links
560<DD>
561Implemented context-sensitive help that brings up web pages
562from local storage. (10/2000, 1.38)
563
564<DT>
565Error reporting
566<DD>
567When an invalid entry is specified, (for example 1..0 is typed, instead
568of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
569flag the error. This only happens for entries on the main panes. For
570entries on modal dialogs (where there a "done" or "keep" button), these
571errors will be reported only when the button is pressed. (10/2000, 1.38)
572
573<DT>
574Import Atoms/Import Phase
575<DD>
576A CIF import routine is now available. (10/2000, 1.38)
577
578<DT>
579"Non-shell" version of EXPGUI
580<DD>
581EXPGUI has two functions, 1) to act as a "shell" that calls the
582various GSAS programs, and 2) to edit the .EXP file. For use with
583MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
584to turn off the "shell" features -- by calling EXPGUI with the argument
585-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
586This mode has not yet been tested and is not expected to
587be needed due to the OS X release. (10/2000, 1.36)
588
589<DT>
590NIST accessibility requirement
591<DD>
592NIST requires that all images in WWW pages have an ALT= tag included.
593This has been done on all the documentation HTML pages, despite the
594fact that (in this case) it adds no new content for anyone.
595
596<DT>
597Change space group/Import from file
598<DD>
599A mechanism where one can specify a new space group, cell,
600and reinput all atoms for the phase (to get site syms correct). One can
601keep the old atoms for the phase or replace them. It is possible
602to do this manually or with a file import capability.
603At present the only file type accepted is
604the .CEL format from PowderCell. New format filters can be "dropped" in
605place. (8/2000, 1.33)
606
607<DT>
608Import Atoms/Import Phase
609<DD>
610This appears on the add atoms & add phase dialogs and draws on the above.
611(8/2000, 1.33)
612
613<DT>
614Transform Atoms
615<DD>
616There is now a "xform atom(s)" button on the phase pane that
617can be used to transform coordinates,
618globally set the occupancy & Uiso and switch atoms between
619iso/aniso and erase selected groups of atoms
620(8/2000, 1.31)
621
622<DT>
623Delete phases
624<DD>
625Work around -- change phase flags on the histogram page (appears when 2+ phases
626present).
627(8/2000, 1.31)
628
629<DT>
630Spherical Harmonic (ODF) Preferred Orientation
631<DD>
632done
633(7/2000, 1.29)
634
635<DT>
636Define background types
637<DD>
638The pull-down background selection menu now shows the names of the
639background functions (7/2000, 1.29)
640
641
642</DL>
643<hr>
644<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
645<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
646</TH><TH><A  Href="revlog.html">Full change log</A>
647</TH></TR></TABLE>
648
649<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
650<font size=-1><? lastmod(); ?> </font>
651<br>
652$Revision: 817 $ $Date: 2009-12-04 23:12:33 +0000 (Fri, 04 Dec 2009) $
653</blockquote>
654</body>
655</html>
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