source: trunk/doc/wishlist.html @ 825

Last change on this file since 825 was 819, checked in by toby, 12 years ago

# on 2004/09/30 15:23:05, toby did:
note new packaging & installation notes

  • Property rcs:author set to toby
  • Property rcs:date set to 2004/09/30 15:23:05
  • Property rcs:lines set to +6 -1
  • Property rcs:rev set to 1.34
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
File size: 20.1 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>Installation/instructions
243<DD>New GSAS/EXPGUI packages have been created for
244all platforms using the new Tcl/Tk starkits.
245The installation instructions for Windows, SGI/Linux & Mac OS X have
246been extensively revised.
247<DT>WINUTILS
248<DD>EXPGUI now can use the WINUTILS or WINEXEC package to run
249GSAS programs in a COMMAND.COM window on Windows-95/-98 and -ME.
250This was needed to update to a newer Tcl/Tk release that fixes
251a hang in -XP. Note that WINUTILS & WINEXEC are not used
252in -NT/-2000/-XP.
253Also, misc "package require" etc. to use Tcl/Tk Starkit (all platforms).
254(9/2004, 1.74)
255<DT>Coordinate export to DRAWXTL
256<DD>new export routine creates a .STR file for the
257very nice
258<A HREF="http://www.nist.gov/cgi-bin/exit_nist.cgi?url=
259http://www.lwfinger.net/drawxtl/">DRAWXTL</A> visualization program.
260(9/2004, 1.74)
261<DT>Coordinate export to CIF
262<DD>new export routine creates a bare-bones CIF file with coordinates
263for a phase.
264(9/2004, 1.73)
265<DT>Fix non-ASCII character bug
266<DD>A bug was fixed that previously allowed EXPGUI to place
267non-ASCII characters into a .EXP file. GSAS could not read these files.
268This may not address every possible way this could happen (I was bit
269by this before, see note on v1.64), but should catch a lot more of these
270problems.
271(9/2004, 1.73)
272
273<DT>zoom fixes for BLT2.4z
274<DD>BLT 2.4z changes, yet again the binding for zooming; EXCLEDT & BKGEDIT
275were updated to address this. The best cure for this is probably to not
276use the mouse buttons for other purposes.
277(5/2004, 1.72)
278<DT>LIVEPLOT ignore bad element attributes
279<DD>if a bad color value, etc. was saved for liveplot, the program would
280not start; this has been fixed.
281(5/2004, 1.72)
282<DT>Open Console
283<DD>An "open console" command has been added to the help menu in EXPGUI,
284LSTVIEW, LIVEPLOT, BKGFIT, WIDPLT & ABSPLT to help with debugging
285(5/2004, 1.72)
286
287<DT>Misc bug fixes (from Lachlan)
288<DD>make sure initial alpha1:2 ratio is 0.5 not 0.0; fix INSTEDIT none button;
289save changes before BKGEDIT.
290(5/2004, 1.71)
291<DT>(obs-calc)/sigma
292<DD>Add (obs-calc)/sigma plotting to LIVEPLOT
293(4/2004, 1.71)
294<DT>Fox export
295<DD>Flag origin 2 space groups for FOX XML output
296(4/2004, 1.71)
297<DT>INSTEDIT bug
298<DD>Add ITYP line to instrument parameter file
299(4/2004, 1.71)
300<DT>Scan plot zoom
301<DD>The zoom region in LIVEPLOT, EXCLEDT & BKGEDIT can be moved around
302with the arrow keys (convenient!)
303(4/2004, 1.71)
304
305<DT>Customization for OS X
306<DD>On OS X, EXPGUI will set app & define icon for .EXP files
307(1/2004, 1.69)
308
309<DT>CIF updates
310<DD>Update CIF codes to use different indexing scheme for dictionaries
311(12/2003, 1.68)
312
313<DT>reflection mark bug in excledt
314<DD>Fix edit broken close button for edit reflection marks in excledt; remove
315unneeded phases from option list; implement reflection mark shortcuts [press
3161 for phase 1,...]
317(12/2003, 1.65)
318
319<DT>Fix "Chinese date bug"
320<DD>Windows computers set to operate with Chinese inserted timezone reference
321into .EXP history record with chinese characters; this made .EXP file invalid
322within GSAS. The time zone is no longer recorded.
323(11/2003, 1.64)
324
325<DT>Change "Use new name" for archived .EXP files
326<DD>If you are reloading an archived .EXP file, you can copy it to be the
327latest version of the current .EXP file, or supply a new name. Previously,
328it saved the current file under a new name -- what was I thinking then?
329(11/2003, 1.64)
330
331<DT>OS X compatible
332<DD>This version of EXPGUI runs under Macintosh OS X(!)
333(11/2003, 1.64)
334
335<DT>Add Multiple Histograms
336<DD>This option allows two or more "banks" of data to be read in a single
337pass for use with multibank diffractometers
338(8/2003, 1.62)
339
340<P>
341<DT>Instrument parameter file editor
342<DD>This is used to modify and create instrument parameter files
343(5/2003, 1.61)
344
345<DT>Absorption correction big fix.
346<DD>The problem where a change made by EXPGUI causes EXPEDT to garble
347the ABSCOR record has been located and fixed, finally. Thanks are due to
348detailed bug reports from 3 different people, so that this bug could be
349tracked down!
350(5/2003, 1.61)
351
352
353<DT>Change .gsas_config to c:\gsas.config on windows
354<DD>The name ~/.gsas_config makes sense in UNIX but is clumsy in Windows
355(5/2003, 1.61)
356
357<DT>LIVEPLOT export
358<DD>Liveplot now exports data to FOX and .CSV files (to produce publication
359quality graphics).
360(4/2003, 1.60)
361
362<DT>Export to FOX
363<DD>EXPGUI can now export coordinates & raw data to FOX
364(Free Objects for Xtallography, objcryst.sourceforge.net)
365via XML.
366(9/2002, 1.58) & 
367(4/2003, 1.60)
368
369<DT>TOF bug fixes, POWPREF nagging
370<DD>The "add histogram", EXCLEDT and BKGEDIT sections were reworked to
371correct errors in handling TOF datasets. EXPGUI flags changes that
372would require POWPREF to be run before GENLES and warns if POWPREF is not
373run.
374(4/2003, 1.60)
375
376<DT>GSAS2CIF, FillCIF & CIFSelect
377<DD>The GSAS2CIF program has been rewritten, the FillCIF utility
378has been created to edit the new CIF templates
379and the new CIFSelect utility is provided to edit distance & angle publication
380flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process.
381(9/2002, 1.58)
382
383
384<DT>Fix profile constraint bug
385<DD>Profile constraints now must have a histogram & phase selected;
386defaults are used, where appropriate.
387(9/2002, 1.58)
388
389<DT>Profile Constraint bug fixes
390<DD>The cancel button is fixed & the continue button for new constraints
391works only when 1 or more terms are selected.
392(7/2002, 1.56)
393
394<DT>Show cursor position in LIVEPLOT
395<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
396(press "L" for live cursor).
397(2/2002, 1.55)
398
399<DT>Bug fixes
400<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
401(2/2002, 1.55)
402
403<DT>Absorption/Reflection Correction
404<DD>A new box has been added to the histogram pane to control
405the absorption parameters.
406(1/2002, 1.55)
407
408<DT>Coordinate Import/Export
409<DD>Export formats can now be added at run-time by writing
410export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
411is now supported.
412<BR>
413Import from .xtl & .spf (PLATON) files. For
414.xtl import, automatically shift Origin 1 to origin 2.
415<BR>
416Better translation/checking of space group names on import. Space groups are
417better checked against spacegroup.ref in import_cif.tcl as was added
418to import_spf.tcl & import_xtl.tcl.
419(1/2002, 1.54)
420
421<DT>Support macromolecular phases.
422<DD>mm phases can be edited on phase panel & a mm constraints
423sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
424(1/2002, 1.54)
425
426<DT>ABSPLT
427<DD>Display absorption/reflectivity correction
428(new program).
429(1/2002, 1.54)
430
431<DT>BKGEDIT
432<DD>fit terms using linear least squares. Background
433functions 1-6 now are implemented. Colors/symbol size a little nicer.
434(1/2002, 1.54)
435
436<DT>LIVEPLOT
437<DD>Cycle through histograms with the "N" keyboard key.
438<BR>
439Optionally Label tickmarks by phase name & edit phase label on
440the edit tickmarks menu.
441<BR>
442Plots can now be exported to GRACE (aka xmgr) to
443produce publication-quality graphics. A similar
444feature for a Windows program,
445preferably a common and not overly expensive (at least for academic users),
446if one can be found that accepts ASCII command files.
447(1/2002, 1.54)
448
449<DT>LSTVIEW enhancements<DD>
450LSTVIEW can now be used to plot R-factors as a function of the
451cycle number. If the summary of shifts output option is on,
452the ratio of shifts to standard uncertainty can also be plotted.
453<BR>
454LSTVIEW can also delete some or all of the .LST file contents.
455<BR>
456Minor bugs were also corrected.
457(1/2002, 1.54)
458
459<DT>Bug fixes<DD>
460Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
461with old BLT versions; manual zoom reset; saveas error;
462(12/2001, 1.53)
463
464<DT>EXP info<DD>
465Display R-factors, etc. in .EXP file open dialog.
466(12/2001, 1.52)
467
468<DT>Histogram Flags<DD>
469Histogram flags can be set for all types of histograms.
470(11/2001, 1.51)
471
472<DT>Dummy Histograms<DD>
473Dummy histogram ranges can now be changed in the EXCLEDT routine.
474(11/2001, 1.50)
475
476<DT>
477Excluded region/Data limits editor
478<DD>
479Major rewrite to make compatible with Win-9x & add dummy histogram support
480(11/2001, 1.50)
481
482<DT>LIVEPLOT, BKGEDIT & EXCLEDT
483<DD>new features: manual zoom (z key) and cycle between histograms
484(n key)
485(11/2001, 1.50)
486
487<DT>Update archived file treatment<DD>
488Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
489of hexidecimal digits, as is now done in EXPEDT, GENLES,...
490Archived files can now be read directly in Windows & Unix.
491(10/2001, 1.49)
492
493<DT>Import coordinates from EXP files<DD>
494A .EXP or .Oxx file is selected (as well as a phase,
495if more than one is present) and the coordinates are imported into
496the current experiment file.
497(10/2001, 1.48)
498
499<DT>Web help<DD>
500Fix -NT & -2000 bug in bringing up web pages
501
502<DT>Dummy Histograms<DD>
503Dummy histograms are used to simulate powder diffraction patterns.
504It is now possible to set them up in EXPEDT using the "add histogram"
505button.
506(9/2001, 1.47)
507
508<DT>
509Histogram flags
510<DD>
511The use/do not use flag for histograms can now be set using a button
512on the histogram pane.
513(9/2001, 1.47)
514
515<DT>
516Excluded region/Data limits editor
517<DD>
518This allows the range of data to be included in the refinement
519to be selected graphically.
520(9/2001, 1.46)
521
522<DT>
523Adjustable screen font selection
524<DD>
525Font size can now be selected from a menu. Convenient, as well as
526perhaps improving on utility for folks with visual disabilities.
527The customization discussion in expgui_cfg.html
528now tells how to do override the default families & relative sizes.
529(9/2001, 1.46)
530
531<DT>
532Add Marquardt damping, LeBail damping to GUI
533<DD>
534These parameters are on "LS Controls" pane, along with
535the convergence parameter. The <a HREF="expgui1.html">documentation for this
536pane</A>
537has also been expanded
538to better explain what these options do. (7/2001, 1.44)
539
540<DT>
541Fixed background points (BKGEDIT)
542<DD>
543Fits a Chebeshev polynomial to a set of fixed points input by a user.
544If need be (not recommended, though) the background points
545can be input to GSAS as fixed background values. (7/2001, 1.44)
546<DT>
547"doc-less" install
548<DD>
549Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
550local system (6/2001, 1.43)
551
552<DT>
553Load archived files (Unix only)
554<DD>
555A convenient way to load archived versions of the .EXP file has been
556added to the EXPNAM command (4/2001, 1.42).
557
558<DT>
559Sort atoms to be added
560<DD>
561A convenient way to sort the atom list (4/2001, 1.42).
562
563<DT>
564WWW links
565<DD>
566Implemented context-sensitive help that brings up web pages
567from local storage. (10/2000, 1.38)
568
569<DT>
570Error reporting
571<DD>
572When an invalid entry is specified, (for example 1..0 is typed, instead
573of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
574flag the error. This only happens for entries on the main panes. For
575entries on modal dialogs (where there a "done" or "keep" button), these
576errors will be reported only when the button is pressed. (10/2000, 1.38)
577
578<DT>
579Import Atoms/Import Phase
580<DD>
581A CIF import routine is now available. (10/2000, 1.38)
582
583<DT>
584"Non-shell" version of EXPGUI
585<DD>
586EXPGUI has two functions, 1) to act as a "shell" that calls the
587various GSAS programs, and 2) to edit the .EXP file. For use with
588MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
589to turn off the "shell" features -- by calling EXPGUI with the argument
590-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
591This mode has not yet been tested and is not expected to
592be needed due to the OS X release. (10/2000, 1.36)
593
594<DT>
595NIST accessibility requirement
596<DD>
597NIST requires that all images in WWW pages have an ALT= tag included.
598This has been done on all the documentation HTML pages, despite the
599fact that (in this case) it adds no new content for anyone.
600
601<DT>
602Change space group/Import from file
603<DD>
604A mechanism where one can specify a new space group, cell,
605and reinput all atoms for the phase (to get site syms correct). One can
606keep the old atoms for the phase or replace them. It is possible
607to do this manually or with a file import capability.
608At present the only file type accepted is
609the .CEL format from PowderCell. New format filters can be "dropped" in
610place. (8/2000, 1.33)
611
612<DT>
613Import Atoms/Import Phase
614<DD>
615This appears on the add atoms & add phase dialogs and draws on the above.
616(8/2000, 1.33)
617
618<DT>
619Transform Atoms
620<DD>
621There is now a "xform atom(s)" button on the phase pane that
622can be used to transform coordinates,
623globally set the occupancy & Uiso and switch atoms between
624iso/aniso and erase selected groups of atoms
625(8/2000, 1.31)
626
627<DT>
628Delete phases
629<DD>
630Work around -- change phase flags on the histogram page (appears when 2+ phases
631present).
632(8/2000, 1.31)
633
634<DT>
635Spherical Harmonic (ODF) Preferred Orientation
636<DD>
637done
638(7/2000, 1.29)
639
640<DT>
641Define background types
642<DD>
643The pull-down background selection menu now shows the names of the
644background functions (7/2000, 1.29)
645
646
647</DL>
648<hr>
649<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
650<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
651</TH><TH><A  Href="revlog.html">Full change log</A>
652</TH></TR></TABLE>
653
654<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
655<font size=-1><? lastmod(); ?> </font>
656<br>
657$Revision: 819 $ $Date: 2009-12-04 23:12:35 +0000 (Fri, 04 Dec 2009) $
658</blockquote>
659</body>
660</html>
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