source: trunk/doc/wishlist.html @ 789

Last change on this file since 789 was 789, checked in by toby, 11 years ago

# on 2004/04/27 15:52:46, toby did:
more new stuff

  • Property rcs:author set to toby
  • Property rcs:date set to 2004/04/27 15:52:46
  • Property rcs:lines set to +23 -6
  • Property rcs:rev set to 1.31
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
File size: 18.1 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<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>(obs-calc)/sigma
241<DD>Add (obs-calc)/sigma plotting to LIVEPLOT
242(4/2004, 1.71)
243<DT>Fox export
244<DD>Flag origin 2 space groups for FOX XML output
245(4/2004, 1.71)
246<DT>INSTEDIT bug
247<DD>Add ITYP line to instrument parameter file
248(4/2004, 1.71)
249<DT>Scan plot zoom
250<DD>The zoom region in LIVEPLOT, EXCLEDT & BKGEDIT can be moved around
251with the arrow keys (convenient!)
252(4/2004, 1.71)
253
254<DT>Customization for OS X
255<DD>On OS X, EXPGUI will set app & define icon for .EXP files
256(1/2004, 1.69)
257
258<DT>CIF updates
259<DD>Update CIF codes to use different indexing scheme for dictionaries
260(12/2003, 1.68)
261
262<DT>reflection mark bug in excledt
263<DD>Fix edit broken close button for edit reflection marks in excledt; remove
264unneeded phases from option list; implement reflection mark shortcuts [press
2651 for phase 1,...]
266(12/2003, 1.65)
267
268<DT>Fix "Chinese date bug"
269<DD>Windows computers set to operate with Chinese inserted timezone reference
270into .EXP history record with chinese characters; this made .EXP file invalid
271within GSAS. The time zone is no longer recorded.
272(11/2003, 1.64)
273
274<DT>Change "Use new name" for archived .EXP files
275<DD>If you are reloading an archived .EXP file, you can copy it to be the
276latest version of the current .EXP file, or supply a new name. Previously,
277it saved the current file under a new name -- what was I thinking then?
278(11/2003, 1.64)
279
280<DT>OS X compatible
281<DD>This version of EXPGUI runs under Macintosh OS X(!)
282(11/2003, 1.64)
283
284<DT>Add Multiple Histograms
285<DD>This option allows two or more "banks" of data to be read in a single
286pass for use with multibank diffractometers
287(8/2003, 1.62)
288
289<P>
290<DT>Instrument parameter file editor
291<DD>This is used to modify and create instrument parameter files
292(5/2003, 1.61)
293
294<DT>Absorption correction big fix.
295<DD>The problem where a change made by EXPGUI causes EXPEDT to garble
296the ABSCOR record has been located and fixed, finally. Thanks are due to
297detailed bug reports from 3 different people, so that this bug could be
298tracked down!
299(5/2003, 1.61)
300
301
302<DT>Change .gsas_config to c:\gsas.config on windows
303<DD>The name ~/.gsas_config makes sense in UNIX but is clumsy in Windows
304(5/2003, 1.61)
305
306<DT>LIVEPLOT export
307<DD>Liveplot now exports data to FOX and .CSV files (to produce publication
308quality graphics).
309(4/2003, 1.60)
310
311<DT>Export to FOX
312<DD>EXPGUI can now export coordinates & raw data to FOX
313(Free Objects for Xtallography, objcryst.sourceforge.net)
314via XML.
315(9/2002, 1.58) & 
316(4/2003, 1.60)
317
318<DT>TOF bug fixes, POWPREF nagging
319<DD>The "add histogram", EXCLEDT and BKGEDIT sections were reworked to
320correct errors in handling TOF datasets. EXPGUI flags changes that
321would require POWPREF to be run before GENLES and warns if POWPREF is not
322run.
323(4/2003, 1.60)
324
325<DT>GSAS2CIF, FillCIF & CIFSelect
326<DD>The GSAS2CIF program has been rewritten, the FillCIF utility
327has been created to edit the new CIF templates
328and the new CIFSelect utility is provided to edit distance & angle publication
329flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process.
330(9/2002, 1.58)
331
332
333<DT>Fix profile constraint bug
334<DD>Profile constraints now must have a histogram & phase selected;
335defaults are used, where appropriate.
336(9/2002, 1.58)
337
338<DT>Profile Constraint bug fixes
339<DD>The cancel button is fixed & the continue button for new constraints
340works only when 1 or more terms are selected.
341(7/2002, 1.56)
342
343<DT>Show cursor position in LIVEPLOT
344<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
345(press "L" for live cursor).
346(2/2002, 1.55)
347
348<DT>Bug fixes
349<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
350(2/2002, 1.55)
351
352<DT>Absorption/Reflection Correction
353<DD>A new box has been added to the histogram pane to control
354the absorption parameters.
355(1/2002, 1.55)
356
357<DT>Coordinate Import/Export
358<DD>Export formats can now be added at run-time by writing
359export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
360is now supported.
361<BR>
362Import from .xtl & .spf (PLATON) files. For
363.xtl import, automatically shift Origin 1 to origin 2.
364<BR>
365Better translation/checking of space group names on import. Space groups are
366better checked against spacegroup.ref in import_cif.tcl as was added
367to import_spf.tcl & import_xtl.tcl.
368(1/2002, 1.54)
369
370<DT>Support macromolecular phases.
371<DD>mm phases can be edited on phase panel & a mm constraints
372sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
373(1/2002, 1.54)
374
375<DT>ABSPLT
376<DD>Display absorption/reflectivity correction
377(new program).
378(1/2002, 1.54)
379
380<DT>BKGEDIT
381<DD>fit terms using linear least squares. Background
382functions 1-6 now are implemented. Colors/symbol size a little nicer.
383(1/2002, 1.54)
384
385<DT>LIVEPLOT
386<DD>Cycle through histograms with the "N" keyboard key.
387<BR>
388Optionally Label tickmarks by phase name & edit phase label on
389the edit tickmarks menu.
390<BR>
391Plots can now be exported to GRACE (aka xmgr) to
392produce publication-quality graphics. A similar
393feature for a Windows program,
394preferably a common and not overly expensive (at least for academic users),
395if one can be found that accepts ASCII command files.
396(1/2002, 1.54)
397
398<DT>LSTVIEW enhancements<DD>
399LSTVIEW can now be used to plot R-factors as a function of the
400cycle number. If the summary of shifts output option is on,
401the ratio of shifts to standard uncertainty can also be plotted.
402<BR>
403LSTVIEW can also delete some or all of the .LST file contents.
404<BR>
405Minor bugs were also corrected.
406(1/2002, 1.54)
407
408<DT>Bug fixes<DD>
409Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
410with old BLT versions; manual zoom reset; saveas error;
411(12/2001, 1.53)
412
413<DT>EXP info<DD>
414Display R-factors, etc. in .EXP file open dialog.
415(12/2001, 1.52)
416
417<DT>Histogram Flags<DD>
418Histogram flags can be set for all types of histograms.
419(11/2001, 1.51)
420
421<DT>Dummy Histograms<DD>
422Dummy histogram ranges can now be changed in the EXCLEDT routine.
423(11/2001, 1.50)
424
425<DT>
426Excluded region/Data limits editor
427<DD>
428Major rewrite to make compatible with Win-9x & add dummy histogram support
429(11/2001, 1.50)
430
431<DT>LIVEPLOT, BKGEDIT & EXCLEDT
432<DD>new features: manual zoom (z key) and cycle between histograms
433(n key)
434(11/2001, 1.50)
435
436<DT>Update archived file treatment<DD>
437Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
438of hexidecimal digits, as is now done in EXPEDT, GENLES,...
439Archived files can now be read directly in Windows & Unix.
440(10/2001, 1.49)
441
442<DT>Import coordinates from EXP files<DD>
443A .EXP or .Oxx file is selected (as well as a phase,
444if more than one is present) and the coordinates are imported into
445the current experiment file.
446(10/2001, 1.48)
447
448<DT>Web help<DD>
449Fix -NT & -2000 bug in bringing up web pages
450
451<DT>Dummy Histograms<DD>
452Dummy histograms are used to simulate powder diffraction patterns.
453It is now possible to set them up in EXPEDT using the "add histogram"
454button.
455(9/2001, 1.47)
456
457<DT>
458Histogram flags
459<DD>
460The use/do not use flag for histograms can now be set using a button
461on the histogram pane.
462(9/2001, 1.47)
463
464<DT>
465Excluded region/Data limits editor
466<DD>
467This allows the range of data to be included in the refinement
468to be selected graphically.
469(9/2001, 1.46)
470
471<DT>
472Adjustable screen font selection
473<DD>
474Font size can now be selected from a menu. Convenient, as well as
475perhaps improving on utility for folks with visual disabilities.
476The customization discussion in expgui_cfg.html
477now tells how to do override the default families & relative sizes.
478(9/2001, 1.46)
479
480<DT>
481Add Marquardt damping, LeBail damping to GUI
482<DD>
483These parameters are on "LS Controls" pane, along with
484the convergence parameter. The <a HREF="expgui1.html">documentation for this
485pane</A>
486has also been expanded
487to better explain what these options do. (7/2001, 1.44)
488
489<DT>
490Fixed background points (BKGEDIT)
491<DD>
492Fits a Chebeshev polynomial to a set of fixed points input by a user.
493If need be (not recommended, though) the background points
494can be input to GSAS as fixed background values. (7/2001, 1.44)
495<DT>
496"doc-less" install
497<DD>
498Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
499local system (6/2001, 1.43)
500
501<DT>
502Load archived files (Unix only)
503<DD>
504A convenient way to load archived versions of the .EXP file has been
505added to the EXPNAM command (4/2001, 1.42).
506
507<DT>
508Sort atoms to be added
509<DD>
510A convenient way to sort the atom list (4/2001, 1.42).
511
512<DT>
513WWW links
514<DD>
515Implemented context-sensitive help that brings up web pages
516from local storage. (10/2000, 1.38)
517
518<DT>
519Error reporting
520<DD>
521When an invalid entry is specified, (for example 1..0 is typed, instead
522of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
523flag the error. This only happens for entries on the main panes. For
524entries on modal dialogs (where there a "done" or "keep" button), these
525errors will be reported only when the button is pressed. (10/2000, 1.38)
526
527<DT>
528Import Atoms/Import Phase
529<DD>
530A CIF import routine is now available. (10/2000, 1.38)
531
532<DT>
533"Non-shell" version of EXPGUI
534<DD>
535EXPGUI has two functions, 1) to act as a "shell" that calls the
536various GSAS programs, and 2) to edit the .EXP file. For use with
537MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
538to turn off the "shell" features -- by calling EXPGUI with the argument
539-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
540This mode has not yet been tested. (10/2000, 1.36)
541
542<DT>
543NIST accessibility requirement
544<DD>
545NIST requires that all images in WWW pages have an ALT= tag included.
546This has been done on all the documentation HTML pages, despite the
547fact that (in this case) it adds no new content for anyone.
548
549<DT>
550Change space group/Import from file
551<DD>
552A mechanism where one can specify a new space group, cell,
553and reinput all atoms for the phase (to get site syms correct). One can
554keep the old atoms for the phase or replace them. It is possible
555to do this manually or with a file import capability.
556At present the only file type accepted is
557the .CEL format from PowderCell. New format filters can be "dropped" in
558place. (8/2000, 1.33)
559
560<DT>
561Import Atoms/Import Phase
562<DD>
563This appears on the add atoms & add phase dialogs and draws on the above.
564(8/2000, 1.33)
565
566<DT>
567Transform Atoms
568<DD>
569There is now a "xform atom(s)" button on the phase pane that
570can be used to transform coordinates,
571globally set the occupancy & Uiso and switch atoms between
572iso/aniso and erase selected groups of atoms
573(8/2000, 1.31)
574
575<DT>
576Delete phases
577<DD>
578Work around -- change phase flags on the histogram page (appears when 2+ phases
579present).
580(8/2000, 1.31)
581
582<DT>
583Spherical Harmonic (ODF) Preferred Orientation
584<DD>
585done
586(7/2000, 1.29)
587
588<DT>
589Define background types
590<DD>
591The pull-down background selection menu now shows the names of the
592background functions (7/2000, 1.29)
593
594
595</DL>
596<hr>
597<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
598<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
599</TH><TH><A  Href="revlog.html">Full change log</A>
600</TH></TR></TABLE>
601
602<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
603<font size=-1><? lastmod(); ?> </font>
604<br>
605$Revision: 789 $ $Date: 2009-12-04 23:12:03 +0000 (Fri, 04 Dec 2009) $
606</blockquote>
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