source: trunk/doc/wishlist.html @ 733

Last change on this file since 733 was 711, checked in by toby, 11 years ago

# on 2003/05/22 22:08:14, toby did:
new release

  • Property rcs:author set to toby
  • Property rcs:date set to 2003/05/22 22:08:14
  • Property rcs:lines set to +43 -8
  • Property rcs:rev set to 1.28
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
File size: 16.3 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}
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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> Save window sizes & placement information (4/03)
54<LI> Fix a coordinate for origin definition (4/03)
55<LI> Change .gsas_config to gsas.config for Windows (3/03)
56<font color=red>(done, 5/03)</font>
57<LI> Warn to run POWPREF after adding phases, histograms,
58changing phase or histogram flags (profile?) (2/03)
59<font color=red>(done, 4/03)</font>
60
61<LI> Improve ability to add multibank histograms in one swell foop (2/03)
62
63<LI> Export diffraction data to FOX (2/03)
64<font color=red>(done, 4/03)</font>
65
66<LI> Mac OSX support (1/03)
67
68<LI> Support Fourier map export for FOX (MAPGRID) (1/03)
69
70<LI> Add support for WINUTILS
71   (see http://prdownloads.sourceforge.net/tomasoft/ and
72   http://sourceforge.net/project/showfiles.php?group_id=1616)
73as an alternative to WINEXEC
74<LI> Adding Profile constraints -- dummy out profile functions that are not present (7/02)
75
76<LI> Update LSTVIEW plots with latest refinements results (7/02)
77
78<LI> Allow setting the "anisotropic broadening axis" for sfec, ptec,... (7/02)
79
80<LI> Display Rwp in LSTVIEW & EXPGUI (7/02)
81
82<LI> Allow setting up DISAGL controls; in particular flag for inclusion
83of Fourier peaks [EXPEDT: K D D F] (7/02)
84
85<LI> Least Squares options: atom shift limits [enable/disable] (5/02)
86
87<LI> Edit histogram weighting factors (5/02)
88
89<LI> Least Squares options commonly needed for single crystal work (3/02)
90<OL>
91<LI> F   - Change minimization function
92<LI> N n - Lower D-spacing limit
93<LI> R   - Change the weight modification flag, Robust
94<LI> S n - Set a Lower I/SigI cut-off in RFN-F
95<LI> W n - Refinement weight option "n"
96</OL>
97
98<LI> List single crystal histograms; useful options/parameters are:
99use/ignore flag, scale factor, damping & refinement flag (3/02)
100
101<LI> Show cursor position in Liveplot (1/02)
102<font color=red>(done)</font>
103
104<LI> Label LIVEPLOT phase by phase name (1/02)
105<font color=red>(done)</font>
106</UL>
107</DL>
108<H3>Requests, 2001 and before</H3><DL>
109<H4>
110Highest
111Priority</h4><UL>
112
113<LI> graphical excluded region editing
114<font color=red>(done)</font>
115
116<LI> Fixed background editor; fit a Chebeschev polynomial to
117        selected background points
118<font color=red>(done)</font>
119
120<LI> import coordinates from EXP files
121<font color=red>(done)</font>
122
123<LI> import coordinates from .xtl files
124<font color=red>(done)</font>
125
126<LI> import coordinates from Platon (.spf) files
127<font color=red>(done)</font>
128
129<LI> support the new archived .EXP files (.Oxx)
130<font color=red>(done)</font>
131
132<LI> Liveplot: look for a valid histogram on startup
133<font color=red>(done)</font>
134
135<LI> support new refinement control options (convergence...)
136<font color=red>(done)</font>
137
138<LI> support histogram flags
139<font color=red>(done)</font>
140
141<LI> Support macromolecular phases
142<font color=red>(done)</font>
143
144</UL><h4>
145Medium
146Priority</h4><UL>
147
148<LI> support histogram flags for non-powder
149(single xtal & soft-constraint) histograms.
150<font color=red>(done)</font>
151
152<LI> Support dummy histograms for powder simulations
153<font color=red>(done)</font>
154
155<LI> Revisit GSAS2CIF to export results to CIF
156<font color=red>(done)</font>
157
158<LI> Show status information (R-factors & dates) from selected .EXP files & 
159.Oxx files
160<font color=red>(done)</font>
161
162<LI> Rework coordinate export interface
163<font color=red>(done)</font>
164
165<LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker)
166<font color=red>(done)</font>
167
168<LI> Support dummy histograms in EXCLEDT
169<font color=red>(done)</font>
170
171<LI> Plot absorption corrections (11/01)
172<font color=red>(done)</font>
173
174<LI> Delete .LST flags in lstview (12/01)
175<font color=red>(done)</font>
176
177<LI> Add GUI support for bond-distance soft constraints
178[a major project]
179
180<LI> "finalplot" program for publication-quality output
181
182<LI> Import diffraction data from CIFs
183
184<LI> Fourier Transform interface,
185perhaps with two parts: set up options for map computing and at some
186point later think about map viewing options.
187
188</UL><h4>
189Low
190Priority</h4><UL>
191
192<LI> "save as" for DISAGL output
193<font color=red>(done)</font>
194
195<LI> log/graph parameter shifts vs cycle
196<font color=red>(done)</font>
197
198<LI> instrument parameter file editor
199<font color=red>(done, 5/03)</font>
200
201<LI> import all histogram parameters (e.g. bkg, profile, scale, ...)
202        from another .EXP file
203
204<LI> import from other .EXP:  Preferred orientation, Restraints, Constraints...
205
206<LI> export Le Bail reflection intensities to SHELX & EXPO formats
207
208<LI> "wizard" that would lead new users through the steps of
209        setting up a refinement. This may be hard to do well, but ideas
210        are solicited.
211
212</UL><h4>
213Not Planned
214</h4><UL>
215
216<LI> Shelx style disagl output
217<font color=red>(done, <a href="gsas2cif.html#cifselect">see CIFSelect</a>)</font>
218
219<LI> point & click GUI-Forplot
220
221<LI> save plot as metafile
222
223</UL>
224<hr>
225</DL>
226
227<a name="WhatsNew"></a>
228<H2>RECENT ADDITIONS TO EXPGUI</H2><DL>
229Additional features & fixes added to EXPGUI since mid-2000 are listed here,
230with an approximate date the features were added and the EXPGUI version
231where the feature was added. This list includes only the more significant
232changes.
233For a complete list of all changes for the source files
234see <A HREF="revlog.html">the EXPGUI Revision log.</A>
235<P>
236<DT>Instrument parameter file editor
237<DD>This is used to modify and create instrument parameter files
238(5/2003, 1.61)
239
240<DT>Absorption correction big fix?
241<DD>Problems have been reported where EXPGUI garbles the ABSCOR record.
242The code was cleaned up a bit, but no bug was found. More detailed
243error reports are needed.
244(5/2003, 1.61)
245
246
247<DT>Change .gsas_config to c:\gsas.config on windows
248<DD>The name ~/.gsas_config makes sense in UNIX but is clumsy in Windows
249(5/2003, 1.61)
250
251<DT>LIVEPLOT export
252<DD>Liveplot now exports data to FOX and .CSV files (to produce publication
253quality graphics).
254(4/2003, 1.60)
255
256<DT>Export to FOX
257<DD>EXPGUI can now export coordinates & raw data to FOX
258FOX (Free Objects for Xtallography, objcryst.sourceforge.net)
259via XML.
260(9/2002, 1.58) & 
261(4/2003, 1.60)
262
263<DT>TOF bug fixes, POWPREF nagging
264<DD>The "add histogram", EXCLEDT and BKGEDIT sections were reworked to
265correct errors in handling TOF datasets. EXPGUI flags changes that
266would require POWPREF to be run before GENLES and warns if POWPREF is not
267run.
268(4/2003, 1.60)
269
270<DT>GSAS2CIF, FillCIF & CIFSelect
271<DD>The GSAS2CIF program has been rewritten, the FillCIF utility
272has been created to edit the new CIF templates
273and the new CIFSelect utility is provided to edit distance & angle publication
274flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process.
275(9/2002, 1.58)
276
277
278<DT>Fix profile constraint bug
279<DD>Profile constraints now must have a histogram & phase selected;
280defaults are used, where appropriate.
281(9/2002, 1.58)
282
283<DT>Profile Constraint bug fixes
284<DD>The cancel button is fixed & the continue button for new constraints
285works only when 1 or more terms are selected.
286(7/2002, 1.56)
287
288<DT>Show cursor position in LIVEPLOT
289<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
290(press "L" for live cursor).
291(2/2002, 1.55)
292
293<DT>Bug fixes
294<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
295(2/2002, 1.55)
296
297<DT>Absorption/Reflection Correction
298<DD>A new box has been added to the histogram pane to control
299the absorption parameters.
300(1/2002, 1.55)
301
302<DT>Coordinate Import/Export
303<DD>Export formats can now be added at run-time by writing
304export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
305is now supported.
306<BR>
307Import from .xtl & .spf (PLATON) files. For
308.xtl import, automatically shift Origin 1 to origin 2.
309<BR>
310Better translation/checking of space group names on import. Space groups are
311better checked against spacegroup.ref in import_cif.tcl as was added
312to import_spf.tcl & import_xtl.tcl.
313(1/2002, 1.54)
314
315<DT>Support macromolecular phases.
316<DD>mm phases can be edited on phase panel & a mm constraints
317sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
318(1/2002, 1.54)
319
320<DT>ABSPLT
321<DD>Display absorption/reflectivity correction
322(new program).
323(1/2002, 1.54)
324
325<DT>BKGEDIT
326<DD>fit terms using linear least squares. Background
327functions 1-6 now are implemented. Colors/symbol size a little nicer.
328(1/2002, 1.54)
329
330<DT>LIVEPLOT
331<DD>Cycle through histograms with the "N" keyboard key.
332<BR>
333Optionally Label tickmarks by phase name & edit phase label on
334the edit tickmarks menu.
335<BR>
336Plots can now be exported to GRACE (aka xmgr) to
337produce publication-quality graphics. A similar
338feature for a Windows program,
339preferably a common and not overly expensive (at least for academic users),
340if one can be found that accepts ASCII command files.
341(1/2002, 1.54)
342
343<DT>LSTVIEW enhancements<DD>
344LSTVIEW can now be used to plot R-factors as a function of the
345cycle number. If the summary of shifts output option is on,
346the ratio of shifts to standard uncertainty can also be plotted.
347<BR>
348LSTVIEW can also delete some or all of the .LST file contents.
349<BR>
350Minor bugs were also corrected.
351(1/2002, 1.54)
352
353<DT>Bug fixes<DD>
354Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
355with old BLT versions; manual zoom reset; saveas error;
356(12/2001, 1.53)
357
358<DT>EXP info<DD>
359Display R-factors, etc. in .EXP file open dialog.
360(12/2001, 1.52)
361
362<DT>Histogram Flags<DD>
363Histogram flags can be set for all types of histograms.
364(11/2001, 1.51)
365
366<DT>Dummy Histograms<DD>
367Dummy histogram ranges can now be changed in the EXCLEDT routine.
368(11/2001, 1.50)
369
370<DT>
371Excluded region/Data limits editor
372<DD>
373Major rewrite to make compatible with Win-9x & add dummy histogram support
374(11/2001, 1.50)
375
376<DT>LIVEPLOT, BKGEDIT & EXCLEDT
377<DD>new features: manual zoom (z key) and cycle between histograms
378(n key)
379(11/2001, 1.50)
380
381<DT>Update archived file treatment<DD>
382Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
383of hexidecimal digits, as is now done in EXPEDT, GENLES,...
384Archived files can now be read directly in Windows & Unix.
385(10/2001, 1.49)
386
387<DT>Import coordinates from EXP files<DD>
388A .EXP or .Oxx file is selected (as well as a phase,
389if more than one is present) and the coordinates are imported into
390the current experiment file.
391(10/2001, 1.48)
392
393<DT>Web help<DD>
394Fix -NT & -2000 bug in bringing up web pages
395
396<DT>Dummy Histograms<DD>
397Dummy histograms are used to simulate powder diffraction patterns.
398It is now possible to set them up in EXPEDT using the "add histogram"
399button.
400(9/2001, 1.47)
401
402<DT>
403Histogram flags
404<DD>
405The use/do not use flag for histograms can now be set using a button
406on the histogram pane.
407(9/2001, 1.47)
408
409<DT>
410Excluded region/Data limits editor
411<DD>
412This allows the range of data to be included in the refinement
413to be selected graphically.
414(9/2001, 1.46)
415
416<DT>
417Adjustable screen font selection
418<DD>
419Font size can now be selected from a menu. Convenient, as well as
420perhaps improving on utility for folks with visual disabilities.
421The customization discussion in expgui_cfg.html
422now tells how to do override the default families & relative sizes.
423(9/2001, 1.46)
424
425<DT>
426Add Marquardt damping, LeBail damping to GUI
427<DD>
428These parameters are on "LS Controls" pane, along with
429the convergence parameter. The <a HREF="expgui1.html">documentation for this
430pane</A>
431has also been expanded
432to better explain what these options do. (7/2001, 1.44)
433
434<DT>
435Fixed background points (BKGEDIT)
436<DD>
437Fits a Chebeshev polynomial to a set of fixed points input by a user.
438If need be (not recommended, though) the background points
439can be input to GSAS as fixed background values. (7/2001, 1.44)
440<DT>
441"doc-less" install
442<DD>
443Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
444local system (6/2001, 1.43)
445
446<DT>
447Load archived files (Unix only)
448<DD>
449A convenient way to load archived versions of the .EXP file has been
450added to the EXPNAM command (4/2001, 1.42).
451
452<DT>
453Sort atoms to be added
454<DD>
455A convenient way to sort the atom list (4/2001, 1.42).
456
457<DT>
458WWW links
459<DD>
460Implemented context-sensitive help that brings up web pages
461from local storage. (10/2000, 1.38)
462
463<DT>
464Error reporting
465<DD>
466When an invalid entry is specified, (for example 1..0 is typed, instead
467of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
468flag the error. This only happens for entries on the main panes. For
469entries on modal dialogs (where there a "done" or "keep" button), these
470errors will be reported only when the button is pressed. (10/2000, 1.38)
471
472<DT>
473Import Atoms/Import Phase
474<DD>
475A CIF import routine is now available. (10/2000, 1.38)
476
477<DT>
478"Non-shell" version of EXPGUI
479<DD>
480EXPGUI has two functions, 1) to act as a "shell" that calls the
481various GSAS programs, and 2) to edit the .EXP file. For use with
482MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
483to turn off the "shell" features -- by calling EXPGUI with the argument
484-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
485This mode has not yet been tested. (10/2000, 1.36)
486
487<DT>
488NIST accessibility requirement
489<DD>
490NIST requires that all images in WWW pages have an ALT= tag included.
491This has been done on all the documentation HTML pages, despite the
492fact that (in this case) it adds no new content for anyone.
493
494<DT>
495Change space group/Import from file
496<DD>
497A mechanism where one can specify a new space group, cell,
498and reinput all atoms for the phase (to get site syms correct). One can
499keep the old atoms for the phase or replace them. It is possible
500to do this manually or with a file import capability.
501At present the only file type accepted is
502the .CEL format from PowderCell. New format filters can be "dropped" in
503place. (8/2000, 1.33)
504
505<DT>
506Import Atoms/Import Phase
507<DD>
508This appears on the add atoms & add phase dialogs and draws on the above.
509(8/2000, 1.33)
510
511<DT>
512Transform Atoms
513<DD>
514There is now a "xform atom(s)" button on the phase pane that
515can be used to transform coordinates,
516globally set the occupancy & Uiso and switch atoms between
517iso/aniso and erase selected groups of atoms
518(8/2000, 1.31)
519
520<DT>
521Delete phases
522<DD>
523Work around -- change phase flags on the histogram page (appears when 2+ phases
524present).
525(8/2000, 1.31)
526
527<DT>
528Spherical Harmonic (ODF) Preferred Orientation
529<DD>
530done
531(7/2000, 1.29)
532
533<DT>
534Define background types
535<DD>
536The pull-down background selection menu now shows the names of the
537background functions (7/2000, 1.29)
538
539
540</DL>
541<hr>
542<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
543<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
544</TH><TH><A  Href="revlog.html">Full change log</A>
545</TH></TR></TABLE>
546
547<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
548<font size=-1><? lastmod(); ?> </font>
549<br>
550$Revision: 711 $ $Date: 2009-12-04 23:10:44 +0000 (Fri, 04 Dec 2009) $
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