source: trunk/doc/wishlist.html @ 816

Last change on this file since 816 was 816, checked in by toby, 11 years ago

# on 2004/09/28 22:43:44, toby did:
up to 1.72

  • Property rcs:author set to toby
  • Property rcs:date set to 2004/09/28 22:43:44
  • Property rcs:lines set to +19 -1
  • Property rcs:rev set to 1.32
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
File size: 18.8 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<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<DT>zoom fixes for BLT2.4z
241<DD>BLT 2.4z changes, yet again the binding for zooming; EXCLEDT & BKGEDIT
242were updated to address this. The best cure for this is probably to not
243use the mouse buttons for other purposes.
244(5/2004, 1.72)
245<DT>LIVEPLOT ignore bad element attributes
246<DD>if a bad color value, etc. was saved for liveplot, the program would
247not start; this has been fixed.
248(5/2004, 1.72)
249<DT>Open Console
250<DD>An "open console" command has been added to the help menu in EXPGUI,
251LSTVIEW, LIVEPLOT, BKGFIT, WIDPLT & ABSPLT to help with debugging
252(5/2004, 1.72)
253
254<DT>Misc bug fixes (from Lachlan)
255<DD>make sure initial alpha1:2 ratio is 0.5 not 0.0; fix INSTEDIT none button;
256save changes before BKGEDIT.
257(5/2004, 1.71)
258<DT>(obs-calc)/sigma
259<DD>Add (obs-calc)/sigma plotting to LIVEPLOT
260(4/2004, 1.71)
261<DT>Fox export
262<DD>Flag origin 2 space groups for FOX XML output
263(4/2004, 1.71)
264<DT>INSTEDIT bug
265<DD>Add ITYP line to instrument parameter file
266(4/2004, 1.71)
267<DT>Scan plot zoom
268<DD>The zoom region in LIVEPLOT, EXCLEDT & BKGEDIT can be moved around
269with the arrow keys (convenient!)
270(4/2004, 1.71)
271
272<DT>Customization for OS X
273<DD>On OS X, EXPGUI will set app & define icon for .EXP files
274(1/2004, 1.69)
275
276<DT>CIF updates
277<DD>Update CIF codes to use different indexing scheme for dictionaries
278(12/2003, 1.68)
279
280<DT>reflection mark bug in excledt
281<DD>Fix edit broken close button for edit reflection marks in excledt; remove
282unneeded phases from option list; implement reflection mark shortcuts [press
2831 for phase 1,...]
284(12/2003, 1.65)
285
286<DT>Fix "Chinese date bug"
287<DD>Windows computers set to operate with Chinese inserted timezone reference
288into .EXP history record with chinese characters; this made .EXP file invalid
289within GSAS. The time zone is no longer recorded.
290(11/2003, 1.64)
291
292<DT>Change "Use new name" for archived .EXP files
293<DD>If you are reloading an archived .EXP file, you can copy it to be the
294latest version of the current .EXP file, or supply a new name. Previously,
295it saved the current file under a new name -- what was I thinking then?
296(11/2003, 1.64)
297
298<DT>OS X compatible
299<DD>This version of EXPGUI runs under Macintosh OS X(!)
300(11/2003, 1.64)
301
302<DT>Add Multiple Histograms
303<DD>This option allows two or more "banks" of data to be read in a single
304pass for use with multibank diffractometers
305(8/2003, 1.62)
306
307<P>
308<DT>Instrument parameter file editor
309<DD>This is used to modify and create instrument parameter files
310(5/2003, 1.61)
311
312<DT>Absorption correction big fix.
313<DD>The problem where a change made by EXPGUI causes EXPEDT to garble
314the ABSCOR record has been located and fixed, finally. Thanks are due to
315detailed bug reports from 3 different people, so that this bug could be
316tracked down!
317(5/2003, 1.61)
318
319
320<DT>Change .gsas_config to c:\gsas.config on windows
321<DD>The name ~/.gsas_config makes sense in UNIX but is clumsy in Windows
322(5/2003, 1.61)
323
324<DT>LIVEPLOT export
325<DD>Liveplot now exports data to FOX and .CSV files (to produce publication
326quality graphics).
327(4/2003, 1.60)
328
329<DT>Export to FOX
330<DD>EXPGUI can now export coordinates & raw data to FOX
331(Free Objects for Xtallography, objcryst.sourceforge.net)
332via XML.
333(9/2002, 1.58) & 
334(4/2003, 1.60)
335
336<DT>TOF bug fixes, POWPREF nagging
337<DD>The "add histogram", EXCLEDT and BKGEDIT sections were reworked to
338correct errors in handling TOF datasets. EXPGUI flags changes that
339would require POWPREF to be run before GENLES and warns if POWPREF is not
340run.
341(4/2003, 1.60)
342
343<DT>GSAS2CIF, FillCIF & CIFSelect
344<DD>The GSAS2CIF program has been rewritten, the FillCIF utility
345has been created to edit the new CIF templates
346and the new CIFSelect utility is provided to edit distance & angle publication
347flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process.
348(9/2002, 1.58)
349
350
351<DT>Fix profile constraint bug
352<DD>Profile constraints now must have a histogram & phase selected;
353defaults are used, where appropriate.
354(9/2002, 1.58)
355
356<DT>Profile Constraint bug fixes
357<DD>The cancel button is fixed & the continue button for new constraints
358works only when 1 or more terms are selected.
359(7/2002, 1.56)
360
361<DT>Show cursor position in LIVEPLOT
362<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
363(press "L" for live cursor).
364(2/2002, 1.55)
365
366<DT>Bug fixes
367<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
368(2/2002, 1.55)
369
370<DT>Absorption/Reflection Correction
371<DD>A new box has been added to the histogram pane to control
372the absorption parameters.
373(1/2002, 1.55)
374
375<DT>Coordinate Import/Export
376<DD>Export formats can now be added at run-time by writing
377export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
378is now supported.
379<BR>
380Import from .xtl & .spf (PLATON) files. For
381.xtl import, automatically shift Origin 1 to origin 2.
382<BR>
383Better translation/checking of space group names on import. Space groups are
384better checked against spacegroup.ref in import_cif.tcl as was added
385to import_spf.tcl & import_xtl.tcl.
386(1/2002, 1.54)
387
388<DT>Support macromolecular phases.
389<DD>mm phases can be edited on phase panel & a mm constraints
390sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
391(1/2002, 1.54)
392
393<DT>ABSPLT
394<DD>Display absorption/reflectivity correction
395(new program).
396(1/2002, 1.54)
397
398<DT>BKGEDIT
399<DD>fit terms using linear least squares. Background
400functions 1-6 now are implemented. Colors/symbol size a little nicer.
401(1/2002, 1.54)
402
403<DT>LIVEPLOT
404<DD>Cycle through histograms with the "N" keyboard key.
405<BR>
406Optionally Label tickmarks by phase name & edit phase label on
407the edit tickmarks menu.
408<BR>
409Plots can now be exported to GRACE (aka xmgr) to
410produce publication-quality graphics. A similar
411feature for a Windows program,
412preferably a common and not overly expensive (at least for academic users),
413if one can be found that accepts ASCII command files.
414(1/2002, 1.54)
415
416<DT>LSTVIEW enhancements<DD>
417LSTVIEW can now be used to plot R-factors as a function of the
418cycle number. If the summary of shifts output option is on,
419the ratio of shifts to standard uncertainty can also be plotted.
420<BR>
421LSTVIEW can also delete some or all of the .LST file contents.
422<BR>
423Minor bugs were also corrected.
424(1/2002, 1.54)
425
426<DT>Bug fixes<DD>
427Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
428with old BLT versions; manual zoom reset; saveas error;
429(12/2001, 1.53)
430
431<DT>EXP info<DD>
432Display R-factors, etc. in .EXP file open dialog.
433(12/2001, 1.52)
434
435<DT>Histogram Flags<DD>
436Histogram flags can be set for all types of histograms.
437(11/2001, 1.51)
438
439<DT>Dummy Histograms<DD>
440Dummy histogram ranges can now be changed in the EXCLEDT routine.
441(11/2001, 1.50)
442
443<DT>
444Excluded region/Data limits editor
445<DD>
446Major rewrite to make compatible with Win-9x & add dummy histogram support
447(11/2001, 1.50)
448
449<DT>LIVEPLOT, BKGEDIT & EXCLEDT
450<DD>new features: manual zoom (z key) and cycle between histograms
451(n key)
452(11/2001, 1.50)
453
454<DT>Update archived file treatment<DD>
455Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
456of hexidecimal digits, as is now done in EXPEDT, GENLES,...
457Archived files can now be read directly in Windows & Unix.
458(10/2001, 1.49)
459
460<DT>Import coordinates from EXP files<DD>
461A .EXP or .Oxx file is selected (as well as a phase,
462if more than one is present) and the coordinates are imported into
463the current experiment file.
464(10/2001, 1.48)
465
466<DT>Web help<DD>
467Fix -NT & -2000 bug in bringing up web pages
468
469<DT>Dummy Histograms<DD>
470Dummy histograms are used to simulate powder diffraction patterns.
471It is now possible to set them up in EXPEDT using the "add histogram"
472button.
473(9/2001, 1.47)
474
475<DT>
476Histogram flags
477<DD>
478The use/do not use flag for histograms can now be set using a button
479on the histogram pane.
480(9/2001, 1.47)
481
482<DT>
483Excluded region/Data limits editor
484<DD>
485This allows the range of data to be included in the refinement
486to be selected graphically.
487(9/2001, 1.46)
488
489<DT>
490Adjustable screen font selection
491<DD>
492Font size can now be selected from a menu. Convenient, as well as
493perhaps improving on utility for folks with visual disabilities.
494The customization discussion in expgui_cfg.html
495now tells how to do override the default families & relative sizes.
496(9/2001, 1.46)
497
498<DT>
499Add Marquardt damping, LeBail damping to GUI
500<DD>
501These parameters are on "LS Controls" pane, along with
502the convergence parameter. The <a HREF="expgui1.html">documentation for this
503pane</A>
504has also been expanded
505to better explain what these options do. (7/2001, 1.44)
506
507<DT>
508Fixed background points (BKGEDIT)
509<DD>
510Fits a Chebeshev polynomial to a set of fixed points input by a user.
511If need be (not recommended, though) the background points
512can be input to GSAS as fixed background values. (7/2001, 1.44)
513<DT>
514"doc-less" install
515<DD>
516Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
517local system (6/2001, 1.43)
518
519<DT>
520Load archived files (Unix only)
521<DD>
522A convenient way to load archived versions of the .EXP file has been
523added to the EXPNAM command (4/2001, 1.42).
524
525<DT>
526Sort atoms to be added
527<DD>
528A convenient way to sort the atom list (4/2001, 1.42).
529
530<DT>
531WWW links
532<DD>
533Implemented context-sensitive help that brings up web pages
534from local storage. (10/2000, 1.38)
535
536<DT>
537Error reporting
538<DD>
539When an invalid entry is specified, (for example 1..0 is typed, instead
540of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
541flag the error. This only happens for entries on the main panes. For
542entries on modal dialogs (where there a "done" or "keep" button), these
543errors will be reported only when the button is pressed. (10/2000, 1.38)
544
545<DT>
546Import Atoms/Import Phase
547<DD>
548A CIF import routine is now available. (10/2000, 1.38)
549
550<DT>
551"Non-shell" version of EXPGUI
552<DD>
553EXPGUI has two functions, 1) to act as a "shell" that calls the
554various GSAS programs, and 2) to edit the .EXP file. For use with
555MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
556to turn off the "shell" features -- by calling EXPGUI with the argument
557-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
558This mode has not yet been tested. (10/2000, 1.36)
559
560<DT>
561NIST accessibility requirement
562<DD>
563NIST requires that all images in WWW pages have an ALT= tag included.
564This has been done on all the documentation HTML pages, despite the
565fact that (in this case) it adds no new content for anyone.
566
567<DT>
568Change space group/Import from file
569<DD>
570A mechanism where one can specify a new space group, cell,
571and reinput all atoms for the phase (to get site syms correct). One can
572keep the old atoms for the phase or replace them. It is possible
573to do this manually or with a file import capability.
574At present the only file type accepted is
575the .CEL format from PowderCell. New format filters can be "dropped" in
576place. (8/2000, 1.33)
577
578<DT>
579Import Atoms/Import Phase
580<DD>
581This appears on the add atoms & add phase dialogs and draws on the above.
582(8/2000, 1.33)
583
584<DT>
585Transform Atoms
586<DD>
587There is now a "xform atom(s)" button on the phase pane that
588can be used to transform coordinates,
589globally set the occupancy & Uiso and switch atoms between
590iso/aniso and erase selected groups of atoms
591(8/2000, 1.31)
592
593<DT>
594Delete phases
595<DD>
596Work around -- change phase flags on the histogram page (appears when 2+ phases
597present).
598(8/2000, 1.31)
599
600<DT>
601Spherical Harmonic (ODF) Preferred Orientation
602<DD>
603done
604(7/2000, 1.29)
605
606<DT>
607Define background types
608<DD>
609The pull-down background selection menu now shows the names of the
610background functions (7/2000, 1.29)
611
612
613</DL>
614<hr>
615<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
616<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
617</TH><TH><A  Href="revlog.html">Full change log</A>
618</TH></TR></TABLE>
619
620<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
621<font size=-1><? lastmod(); ?> </font>
622<br>
623$Revision: 816 $ $Date: 2009-12-04 23:12:32 +0000 (Fri, 04 Dec 2009) $
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