source: trunk/doc/wishlist.html @ 765

Last change on this file since 765 was 765, checked in by toby, 11 years ago

# on 2004/01/12 19:41:09, toby did:
updates

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  • Property rcs:date set to 2004/01/12 19:41:09
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  • Property rcs:rev set to 1.30
  • 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"
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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 OSX 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<LI> Adding Profile constraints -- dummy out profile functions that are not present (7/02)
79
80<LI> Update LSTVIEW plots with latest refinements results (7/02)
81
82<LI> Allow setting the "anisotropic broadening axis" for sfec, ptec,... (7/02)
83
84<LI> Display Rwp in LSTVIEW & EXPGUI (7/02)
85
86<LI> Allow setting up DISAGL controls; in particular flag for inclusion
87of Fourier peaks [EXPEDT: K D D F] (7/02)
88
89<LI> Least Squares options: atom shift limits [enable/disable] (5/02)
90
91<LI> Edit histogram weighting factors (5/02)
92
93<LI> Least Squares options commonly needed for single crystal work (3/02)
94<OL>
95<LI> F   - Change minimization function
96<LI> N n - Lower D-spacing limit
97<LI> R   - Change the weight modification flag, Robust
98<LI> S n - Set a Lower I/SigI cut-off in RFN-F
99<LI> W n - Refinement weight option "n"
100</OL>
101
102<LI> List single crystal histograms; useful options/parameters are:
103use/ignore flag, scale factor, damping & refinement flag (3/02)
104
105<LI> Show cursor position in Liveplot (1/02)
106<font color=red>(done)</font>
107
108<LI> Label LIVEPLOT phase by phase name (1/02)
109<font color=red>(done)</font>
110</UL>
111</DL>
112<H3>Requests, 2001 and before</H3><DL>
113<H4>
114Highest
115Priority</h4><UL>
116
117<LI> graphical excluded region editing
118<font color=red>(done)</font>
119
120<LI> Fixed background editor; fit a Chebeschev polynomial to
121        selected background points
122<font color=red>(done)</font>
123
124<LI> import coordinates from EXP files
125<font color=red>(done)</font>
126
127<LI> import coordinates from .xtl files
128<font color=red>(done)</font>
129
130<LI> import coordinates from Platon (.spf) files
131<font color=red>(done)</font>
132
133<LI> support the new archived .EXP files (.Oxx)
134<font color=red>(done)</font>
135
136<LI> Liveplot: look for a valid histogram on startup
137<font color=red>(done)</font>
138
139<LI> support new refinement control options (convergence...)
140<font color=red>(done)</font>
141
142<LI> support histogram flags
143<font color=red>(done)</font>
144
145<LI> Support macromolecular phases
146<font color=red>(done)</font>
147
148</UL><h4>
149Medium
150Priority</h4><UL>
151
152<LI> support histogram flags for non-powder
153(single xtal & soft-constraint) histograms.
154<font color=red>(done)</font>
155
156<LI> Support dummy histograms for powder simulations
157<font color=red>(done)</font>
158
159<LI> Revisit GSAS2CIF to export results to CIF
160<font color=red>(done)</font>
161
162<LI> Show status information (R-factors & dates) from selected .EXP files & 
163.Oxx files
164<font color=red>(done)</font>
165
166<LI> Rework coordinate export interface
167<font color=red>(done)</font>
168
169<LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker)
170<font color=red>(done)</font>
171
172<LI> Support dummy histograms in EXCLEDT
173<font color=red>(done)</font>
174
175<LI> Plot absorption corrections (11/01)
176<font color=red>(done)</font>
177
178<LI> Delete .LST flags in lstview (12/01)
179<font color=red>(done)</font>
180
181<LI> Add GUI support for bond-distance soft constraints
182[a major project]
183
184<LI> "finalplot" program for publication-quality output
185
186<LI> Import diffraction data from CIFs
187
188<LI> Fourier Transform interface,
189perhaps with two parts: set up options for map computing and at some
190point later think about map viewing options.
191
192</UL><h4>
193Low
194Priority</h4><UL>
195
196<LI> "save as" for DISAGL output
197<font color=red>(done)</font>
198
199<LI> log/graph parameter shifts vs cycle
200<font color=red>(done)</font>
201
202<LI> instrument parameter file editor
203<font color=red>(done, 5/03)</font>
204
205<LI> import all histogram parameters (e.g. bkg, profile, scale, ...)
206        from another .EXP file
207
208<LI> import from other .EXP:  Preferred orientation, Restraints, Constraints...
209
210<LI> export Le Bail reflection intensities to SHELX & EXPO formats
211
212<LI> "wizard" that would lead new users through the steps of
213        setting up a refinement. This may be hard to do well, but ideas
214        are solicited.
215
216</UL><h4>
217Not Planned
218</h4><UL>
219
220<LI> Shelx style disagl output
221<font color=red>(done, <a href="gsas2cif.html#cifselect">see CIFSelect</a>)</font>
222
223<LI> point & click GUI-Forplot
224
225<LI> save plot as metafile
226
227</UL>
228<hr>
229</DL>
230
231<a name="WhatsNew"></a>
232<H2>RECENT ADDITIONS TO EXPGUI</H2><DL>
233Additional features & fixes added to EXPGUI since mid-2000 are listed here,
234with an approximate date the features were added and the EXPGUI version
235where the feature was added. This list includes only the more significant
236changes.
237For a complete list of all changes for the source files
238see <A HREF="revlog.html">the EXPGUI Revision log.</A>
239<P>
240
241<DT>OS X AppleScript generation
242<DD>On OS X, EXPGUI will generate a Applescript (in the File menu)
243(12/2003, 1.66)
244
245<DT>reflection mark bug in excledt
246<DD>Fix edit broken close button for edit reflection marks in excledt; remove
247unneeded phases from option list; implement reflection mark shortcuts [press
2481 for phase 1,...]
249(12/2003, 1.65)
250
251<DT>Fix "Chinese date bug"
252<DD>Windows computers set to operate with Chinese inserted timezone reference
253into .EXP history record with chinese characters; this made .EXP file invalid
254within GSAS. The time zone is no longer recorded.
255(11/2003, 1.64)
256
257<DT>Change "Use new name" for archived .EXP files
258<DD>If you are reloading an archived .EXP file, you can copy it to be the
259latest version of the current .EXP file, or supply a new name. Previously,
260it saved the current file under a new name -- what was I thinking then?
261(11/2003, 1.64)
262
263<DT>OS X compatible
264<DD>This version of EXPGUI runs under Macintosh OS X(!)
265(11/2003, 1.64)
266
267<DT>Add Multiple Histograms
268<DD>This option allows two or more "banks" of data to be read in a single
269pass for use with multibank diffractometers
270(8/2003, 1.62)
271
272<P>
273<DT>Instrument parameter file editor
274<DD>This is used to modify and create instrument parameter files
275(5/2003, 1.61)
276
277<DT>Absorption correction big fix.
278<DD>The problem where a change made by EXPGUI causes EXPEDT to garble
279the ABSCOR record has been located and fixed, finally. Thanks are due to
280detailed bug reports from 3 different people, so that this bug could be
281tracked down!
282(5/2003, 1.61)
283
284
285<DT>Change .gsas_config to c:\gsas.config on windows
286<DD>The name ~/.gsas_config makes sense in UNIX but is clumsy in Windows
287(5/2003, 1.61)
288
289<DT>LIVEPLOT export
290<DD>Liveplot now exports data to FOX and .CSV files (to produce publication
291quality graphics).
292(4/2003, 1.60)
293
294<DT>Export to FOX
295<DD>EXPGUI can now export coordinates & raw data to FOX
296(Free Objects for Xtallography, objcryst.sourceforge.net)
297via XML.
298(9/2002, 1.58) & 
299(4/2003, 1.60)
300
301<DT>TOF bug fixes, POWPREF nagging
302<DD>The "add histogram", EXCLEDT and BKGEDIT sections were reworked to
303correct errors in handling TOF datasets. EXPGUI flags changes that
304would require POWPREF to be run before GENLES and warns if POWPREF is not
305run.
306(4/2003, 1.60)
307
308<DT>GSAS2CIF, FillCIF & CIFSelect
309<DD>The GSAS2CIF program has been rewritten, the FillCIF utility
310has been created to edit the new CIF templates
311and the new CIFSelect utility is provided to edit distance & angle publication
312flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process.
313(9/2002, 1.58)
314
315
316<DT>Fix profile constraint bug
317<DD>Profile constraints now must have a histogram & phase selected;
318defaults are used, where appropriate.
319(9/2002, 1.58)
320
321<DT>Profile Constraint bug fixes
322<DD>The cancel button is fixed & the continue button for new constraints
323works only when 1 or more terms are selected.
324(7/2002, 1.56)
325
326<DT>Show cursor position in LIVEPLOT
327<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
328(press "L" for live cursor).
329(2/2002, 1.55)
330
331<DT>Bug fixes
332<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
333(2/2002, 1.55)
334
335<DT>Absorption/Reflection Correction
336<DD>A new box has been added to the histogram pane to control
337the absorption parameters.
338(1/2002, 1.55)
339
340<DT>Coordinate Import/Export
341<DD>Export formats can now be added at run-time by writing
342export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
343is now supported.
344<BR>
345Import from .xtl & .spf (PLATON) files. For
346.xtl import, automatically shift Origin 1 to origin 2.
347<BR>
348Better translation/checking of space group names on import. Space groups are
349better checked against spacegroup.ref in import_cif.tcl as was added
350to import_spf.tcl & import_xtl.tcl.
351(1/2002, 1.54)
352
353<DT>Support macromolecular phases.
354<DD>mm phases can be edited on phase panel & a mm constraints
355sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
356(1/2002, 1.54)
357
358<DT>ABSPLT
359<DD>Display absorption/reflectivity correction
360(new program).
361(1/2002, 1.54)
362
363<DT>BKGEDIT
364<DD>fit terms using linear least squares. Background
365functions 1-6 now are implemented. Colors/symbol size a little nicer.
366(1/2002, 1.54)
367
368<DT>LIVEPLOT
369<DD>Cycle through histograms with the "N" keyboard key.
370<BR>
371Optionally Label tickmarks by phase name & edit phase label on
372the edit tickmarks menu.
373<BR>
374Plots can now be exported to GRACE (aka xmgr) to
375produce publication-quality graphics. A similar
376feature for a Windows program,
377preferably a common and not overly expensive (at least for academic users),
378if one can be found that accepts ASCII command files.
379(1/2002, 1.54)
380
381<DT>LSTVIEW enhancements<DD>
382LSTVIEW can now be used to plot R-factors as a function of the
383cycle number. If the summary of shifts output option is on,
384the ratio of shifts to standard uncertainty can also be plotted.
385<BR>
386LSTVIEW can also delete some or all of the .LST file contents.
387<BR>
388Minor bugs were also corrected.
389(1/2002, 1.54)
390
391<DT>Bug fixes<DD>
392Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
393with old BLT versions; manual zoom reset; saveas error;
394(12/2001, 1.53)
395
396<DT>EXP info<DD>
397Display R-factors, etc. in .EXP file open dialog.
398(12/2001, 1.52)
399
400<DT>Histogram Flags<DD>
401Histogram flags can be set for all types of histograms.
402(11/2001, 1.51)
403
404<DT>Dummy Histograms<DD>
405Dummy histogram ranges can now be changed in the EXCLEDT routine.
406(11/2001, 1.50)
407
408<DT>
409Excluded region/Data limits editor
410<DD>
411Major rewrite to make compatible with Win-9x & add dummy histogram support
412(11/2001, 1.50)
413
414<DT>LIVEPLOT, BKGEDIT & EXCLEDT
415<DD>new features: manual zoom (z key) and cycle between histograms
416(n key)
417(11/2001, 1.50)
418
419<DT>Update archived file treatment<DD>
420Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
421of hexidecimal digits, as is now done in EXPEDT, GENLES,...
422Archived files can now be read directly in Windows & Unix.
423(10/2001, 1.49)
424
425<DT>Import coordinates from EXP files<DD>
426A .EXP or .Oxx file is selected (as well as a phase,
427if more than one is present) and the coordinates are imported into
428the current experiment file.
429(10/2001, 1.48)
430
431<DT>Web help<DD>
432Fix -NT & -2000 bug in bringing up web pages
433
434<DT>Dummy Histograms<DD>
435Dummy histograms are used to simulate powder diffraction patterns.
436It is now possible to set them up in EXPEDT using the "add histogram"
437button.
438(9/2001, 1.47)
439
440<DT>
441Histogram flags
442<DD>
443The use/do not use flag for histograms can now be set using a button
444on the histogram pane.
445(9/2001, 1.47)
446
447<DT>
448Excluded region/Data limits editor
449<DD>
450This allows the range of data to be included in the refinement
451to be selected graphically.
452(9/2001, 1.46)
453
454<DT>
455Adjustable screen font selection
456<DD>
457Font size can now be selected from a menu. Convenient, as well as
458perhaps improving on utility for folks with visual disabilities.
459The customization discussion in expgui_cfg.html
460now tells how to do override the default families & relative sizes.
461(9/2001, 1.46)
462
463<DT>
464Add Marquardt damping, LeBail damping to GUI
465<DD>
466These parameters are on "LS Controls" pane, along with
467the convergence parameter. The <a HREF="expgui1.html">documentation for this
468pane</A>
469has also been expanded
470to better explain what these options do. (7/2001, 1.44)
471
472<DT>
473Fixed background points (BKGEDIT)
474<DD>
475Fits a Chebeshev polynomial to a set of fixed points input by a user.
476If need be (not recommended, though) the background points
477can be input to GSAS as fixed background values. (7/2001, 1.44)
478<DT>
479"doc-less" install
480<DD>
481Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
482local system (6/2001, 1.43)
483
484<DT>
485Load archived files (Unix only)
486<DD>
487A convenient way to load archived versions of the .EXP file has been
488added to the EXPNAM command (4/2001, 1.42).
489
490<DT>
491Sort atoms to be added
492<DD>
493A convenient way to sort the atom list (4/2001, 1.42).
494
495<DT>
496WWW links
497<DD>
498Implemented context-sensitive help that brings up web pages
499from local storage. (10/2000, 1.38)
500
501<DT>
502Error reporting
503<DD>
504When an invalid entry is specified, (for example 1..0 is typed, instead
505of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
506flag the error. This only happens for entries on the main panes. For
507entries on modal dialogs (where there a "done" or "keep" button), these
508errors will be reported only when the button is pressed. (10/2000, 1.38)
509
510<DT>
511Import Atoms/Import Phase
512<DD>
513A CIF import routine is now available. (10/2000, 1.38)
514
515<DT>
516"Non-shell" version of EXPGUI
517<DD>
518EXPGUI has two functions, 1) to act as a "shell" that calls the
519various GSAS programs, and 2) to edit the .EXP file. For use with
520MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
521to turn off the "shell" features -- by calling EXPGUI with the argument
522-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
523This mode has not yet been tested. (10/2000, 1.36)
524
525<DT>
526NIST accessibility requirement
527<DD>
528NIST requires that all images in WWW pages have an ALT= tag included.
529This has been done on all the documentation HTML pages, despite the
530fact that (in this case) it adds no new content for anyone.
531
532<DT>
533Change space group/Import from file
534<DD>
535A mechanism where one can specify a new space group, cell,
536and reinput all atoms for the phase (to get site syms correct). One can
537keep the old atoms for the phase or replace them. It is possible
538to do this manually or with a file import capability.
539At present the only file type accepted is
540the .CEL format from PowderCell. New format filters can be "dropped" in
541place. (8/2000, 1.33)
542
543<DT>
544Import Atoms/Import Phase
545<DD>
546This appears on the add atoms & add phase dialogs and draws on the above.
547(8/2000, 1.33)
548
549<DT>
550Transform Atoms
551<DD>
552There is now a "xform atom(s)" button on the phase pane that
553can be used to transform coordinates,
554globally set the occupancy & Uiso and switch atoms between
555iso/aniso and erase selected groups of atoms
556(8/2000, 1.31)
557
558<DT>
559Delete phases
560<DD>
561Work around -- change phase flags on the histogram page (appears when 2+ phases
562present).
563(8/2000, 1.31)
564
565<DT>
566Spherical Harmonic (ODF) Preferred Orientation
567<DD>
568done
569(7/2000, 1.29)
570
571<DT>
572Define background types
573<DD>
574The pull-down background selection menu now shows the names of the
575background functions (7/2000, 1.29)
576
577
578</DL>
579<hr>
580<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
581<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
582</TH><TH><A  Href="revlog.html">Full change log</A>
583</TH></TR></TABLE>
584
585<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
586<font size=-1><? lastmod(); ?> </font>
587<br>
588$Revision: 765 $ $Date: 2009-12-04 23:11:39 +0000 (Fri, 04 Dec 2009) $
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