source: trunk/doc/wishlist.html @ 736

Last change on this file since 736 was 736, checked in by toby, 12 years ago

# on 2003/08/11 20:04:42, toby did:
updates

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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
64<LI> Export diffraction data to FOX (2/03)
65<font color=red>(done, 4/03)</font>
66
67<LI> Mac OSX support (1/03)
68
69<LI> Support Fourier map export for FOX (MAPGRID) (1/03)
70
71<LI> Add support for WINUTILS
72   (see http://prdownloads.sourceforge.net/tomasoft/ and
73   http://sourceforge.net/project/showfiles.php?group_id=1616)
74as an alternative to WINEXEC
75<LI> Adding Profile constraints -- dummy out profile functions that are not present (7/02)
76
77<LI> Update LSTVIEW plots with latest refinements results (7/02)
78
79<LI> Allow setting the "anisotropic broadening axis" for sfec, ptec,... (7/02)
80
81<LI> Display Rwp in LSTVIEW & EXPGUI (7/02)
82
83<LI> Allow setting up DISAGL controls; in particular flag for inclusion
84of Fourier peaks [EXPEDT: K D D F] (7/02)
85
86<LI> Least Squares options: atom shift limits [enable/disable] (5/02)
87
88<LI> Edit histogram weighting factors (5/02)
89
90<LI> Least Squares options commonly needed for single crystal work (3/02)
91<OL>
92<LI> F   - Change minimization function
93<LI> N n - Lower D-spacing limit
94<LI> R   - Change the weight modification flag, Robust
95<LI> S n - Set a Lower I/SigI cut-off in RFN-F
96<LI> W n - Refinement weight option "n"
97</OL>
98
99<LI> List single crystal histograms; useful options/parameters are:
100use/ignore flag, scale factor, damping & refinement flag (3/02)
101
102<LI> Show cursor position in Liveplot (1/02)
103<font color=red>(done)</font>
104
105<LI> Label LIVEPLOT phase by phase name (1/02)
106<font color=red>(done)</font>
107</UL>
108</DL>
109<H3>Requests, 2001 and before</H3><DL>
110<H4>
111Highest
112Priority</h4><UL>
113
114<LI> graphical excluded region editing
115<font color=red>(done)</font>
116
117<LI> Fixed background editor; fit a Chebeschev polynomial to
118        selected background points
119<font color=red>(done)</font>
120
121<LI> import coordinates from EXP files
122<font color=red>(done)</font>
123
124<LI> import coordinates from .xtl files
125<font color=red>(done)</font>
126
127<LI> import coordinates from Platon (.spf) files
128<font color=red>(done)</font>
129
130<LI> support the new archived .EXP files (.Oxx)
131<font color=red>(done)</font>
132
133<LI> Liveplot: look for a valid histogram on startup
134<font color=red>(done)</font>
135
136<LI> support new refinement control options (convergence...)
137<font color=red>(done)</font>
138
139<LI> support histogram flags
140<font color=red>(done)</font>
141
142<LI> Support macromolecular phases
143<font color=red>(done)</font>
144
145</UL><h4>
146Medium
147Priority</h4><UL>
148
149<LI> support histogram flags for non-powder
150(single xtal & soft-constraint) histograms.
151<font color=red>(done)</font>
152
153<LI> Support dummy histograms for powder simulations
154<font color=red>(done)</font>
155
156<LI> Revisit GSAS2CIF to export results to CIF
157<font color=red>(done)</font>
158
159<LI> Show status information (R-factors & dates) from selected .EXP files & 
160.Oxx files
161<font color=red>(done)</font>
162
163<LI> Rework coordinate export interface
164<font color=red>(done)</font>
165
166<LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker)
167<font color=red>(done)</font>
168
169<LI> Support dummy histograms in EXCLEDT
170<font color=red>(done)</font>
171
172<LI> Plot absorption corrections (11/01)
173<font color=red>(done)</font>
174
175<LI> Delete .LST flags in lstview (12/01)
176<font color=red>(done)</font>
177
178<LI> Add GUI support for bond-distance soft constraints
179[a major project]
180
181<LI> "finalplot" program for publication-quality output
182
183<LI> Import diffraction data from CIFs
184
185<LI> Fourier Transform interface,
186perhaps with two parts: set up options for map computing and at some
187point later think about map viewing options.
188
189</UL><h4>
190Low
191Priority</h4><UL>
192
193<LI> "save as" for DISAGL output
194<font color=red>(done)</font>
195
196<LI> log/graph parameter shifts vs cycle
197<font color=red>(done)</font>
198
199<LI> instrument parameter file editor
200<font color=red>(done, 5/03)</font>
201
202<LI> import all histogram parameters (e.g. bkg, profile, scale, ...)
203        from another .EXP file
204
205<LI> import from other .EXP:  Preferred orientation, Restraints, Constraints...
206
207<LI> export Le Bail reflection intensities to SHELX & EXPO formats
208
209<LI> "wizard" that would lead new users through the steps of
210        setting up a refinement. This may be hard to do well, but ideas
211        are solicited.
212
213</UL><h4>
214Not Planned
215</h4><UL>
216
217<LI> Shelx style disagl output
218<font color=red>(done, <a href="gsas2cif.html#cifselect">see CIFSelect</a>)</font>
219
220<LI> point & click GUI-Forplot
221
222<LI> save plot as metafile
223
224</UL>
225<hr>
226</DL>
227
228<a name="WhatsNew"></a>
229<H2>RECENT ADDITIONS TO EXPGUI</H2><DL>
230Additional features & fixes added to EXPGUI since mid-2000 are listed here,
231with an approximate date the features were added and the EXPGUI version
232where the feature was added. This list includes only the more significant
233changes.
234For a complete list of all changes for the source files
235see <A HREF="revlog.html">the EXPGUI Revision log.</A>
236<P>
237<DT>Add Multiple Histograms
238<DD>This option allows two or more "banks" of data to be read in a single
239pass for use with multibank diffractometers
240(8/2003, 1.62)
241
242<P>
243<DT>Instrument parameter file editor
244<DD>This is used to modify and create instrument parameter files
245(5/2003, 1.61)
246
247<DT>Absorption correction big fix.
248<DD>The problem where a change made by EXPGUI causes EXPEDT to garble
249the ABSCOR record has been located and fixed, finally. Thanks are due to
250detailed bug reports from 3 different people, so that this bug could be
251tracked down!
252(5/2003, 1.61)
253
254
255<DT>Change .gsas_config to c:\gsas.config on windows
256<DD>The name ~/.gsas_config makes sense in UNIX but is clumsy in Windows
257(5/2003, 1.61)
258
259<DT>LIVEPLOT export
260<DD>Liveplot now exports data to FOX and .CSV files (to produce publication
261quality graphics).
262(4/2003, 1.60)
263
264<DT>Export to FOX
265<DD>EXPGUI can now export coordinates & raw data to FOX
266FOX (Free Objects for Xtallography, objcryst.sourceforge.net)
267via XML.
268(9/2002, 1.58) & 
269(4/2003, 1.60)
270
271<DT>TOF bug fixes, POWPREF nagging
272<DD>The "add histogram", EXCLEDT and BKGEDIT sections were reworked to
273correct errors in handling TOF datasets. EXPGUI flags changes that
274would require POWPREF to be run before GENLES and warns if POWPREF is not
275run.
276(4/2003, 1.60)
277
278<DT>GSAS2CIF, FillCIF & CIFSelect
279<DD>The GSAS2CIF program has been rewritten, the FillCIF utility
280has been created to edit the new CIF templates
281and the new CIFSelect utility is provided to edit distance & angle publication
282flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process.
283(9/2002, 1.58)
284
285
286<DT>Fix profile constraint bug
287<DD>Profile constraints now must have a histogram & phase selected;
288defaults are used, where appropriate.
289(9/2002, 1.58)
290
291<DT>Profile Constraint bug fixes
292<DD>The cancel button is fixed & the continue button for new constraints
293works only when 1 or more terms are selected.
294(7/2002, 1.56)
295
296<DT>Show cursor position in LIVEPLOT
297<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
298(press "L" for live cursor).
299(2/2002, 1.55)
300
301<DT>Bug fixes
302<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
303(2/2002, 1.55)
304
305<DT>Absorption/Reflection Correction
306<DD>A new box has been added to the histogram pane to control
307the absorption parameters.
308(1/2002, 1.55)
309
310<DT>Coordinate Import/Export
311<DD>Export formats can now be added at run-time by writing
312export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
313is now supported.
314<BR>
315Import from .xtl & .spf (PLATON) files. For
316.xtl import, automatically shift Origin 1 to origin 2.
317<BR>
318Better translation/checking of space group names on import. Space groups are
319better checked against spacegroup.ref in import_cif.tcl as was added
320to import_spf.tcl & import_xtl.tcl.
321(1/2002, 1.54)
322
323<DT>Support macromolecular phases.
324<DD>mm phases can be edited on phase panel & a mm constraints
325sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
326(1/2002, 1.54)
327
328<DT>ABSPLT
329<DD>Display absorption/reflectivity correction
330(new program).
331(1/2002, 1.54)
332
333<DT>BKGEDIT
334<DD>fit terms using linear least squares. Background
335functions 1-6 now are implemented. Colors/symbol size a little nicer.
336(1/2002, 1.54)
337
338<DT>LIVEPLOT
339<DD>Cycle through histograms with the "N" keyboard key.
340<BR>
341Optionally Label tickmarks by phase name & edit phase label on
342the edit tickmarks menu.
343<BR>
344Plots can now be exported to GRACE (aka xmgr) to
345produce publication-quality graphics. A similar
346feature for a Windows program,
347preferably a common and not overly expensive (at least for academic users),
348if one can be found that accepts ASCII command files.
349(1/2002, 1.54)
350
351<DT>LSTVIEW enhancements<DD>
352LSTVIEW can now be used to plot R-factors as a function of the
353cycle number. If the summary of shifts output option is on,
354the ratio of shifts to standard uncertainty can also be plotted.
355<BR>
356LSTVIEW can also delete some or all of the .LST file contents.
357<BR>
358Minor bugs were also corrected.
359(1/2002, 1.54)
360
361<DT>Bug fixes<DD>
362Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
363with old BLT versions; manual zoom reset; saveas error;
364(12/2001, 1.53)
365
366<DT>EXP info<DD>
367Display R-factors, etc. in .EXP file open dialog.
368(12/2001, 1.52)
369
370<DT>Histogram Flags<DD>
371Histogram flags can be set for all types of histograms.
372(11/2001, 1.51)
373
374<DT>Dummy Histograms<DD>
375Dummy histogram ranges can now be changed in the EXCLEDT routine.
376(11/2001, 1.50)
377
378<DT>
379Excluded region/Data limits editor
380<DD>
381Major rewrite to make compatible with Win-9x & add dummy histogram support
382(11/2001, 1.50)
383
384<DT>LIVEPLOT, BKGEDIT & EXCLEDT
385<DD>new features: manual zoom (z key) and cycle between histograms
386(n key)
387(11/2001, 1.50)
388
389<DT>Update archived file treatment<DD>
390Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
391of hexidecimal digits, as is now done in EXPEDT, GENLES,...
392Archived files can now be read directly in Windows & Unix.
393(10/2001, 1.49)
394
395<DT>Import coordinates from EXP files<DD>
396A .EXP or .Oxx file is selected (as well as a phase,
397if more than one is present) and the coordinates are imported into
398the current experiment file.
399(10/2001, 1.48)
400
401<DT>Web help<DD>
402Fix -NT & -2000 bug in bringing up web pages
403
404<DT>Dummy Histograms<DD>
405Dummy histograms are used to simulate powder diffraction patterns.
406It is now possible to set them up in EXPEDT using the "add histogram"
407button.
408(9/2001, 1.47)
409
410<DT>
411Histogram flags
412<DD>
413The use/do not use flag for histograms can now be set using a button
414on the histogram pane.
415(9/2001, 1.47)
416
417<DT>
418Excluded region/Data limits editor
419<DD>
420This allows the range of data to be included in the refinement
421to be selected graphically.
422(9/2001, 1.46)
423
424<DT>
425Adjustable screen font selection
426<DD>
427Font size can now be selected from a menu. Convenient, as well as
428perhaps improving on utility for folks with visual disabilities.
429The customization discussion in expgui_cfg.html
430now tells how to do override the default families & relative sizes.
431(9/2001, 1.46)
432
433<DT>
434Add Marquardt damping, LeBail damping to GUI
435<DD>
436These parameters are on "LS Controls" pane, along with
437the convergence parameter. The <a HREF="expgui1.html">documentation for this
438pane</A>
439has also been expanded
440to better explain what these options do. (7/2001, 1.44)
441
442<DT>
443Fixed background points (BKGEDIT)
444<DD>
445Fits a Chebeshev polynomial to a set of fixed points input by a user.
446If need be (not recommended, though) the background points
447can be input to GSAS as fixed background values. (7/2001, 1.44)
448<DT>
449"doc-less" install
450<DD>
451Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
452local system (6/2001, 1.43)
453
454<DT>
455Load archived files (Unix only)
456<DD>
457A convenient way to load archived versions of the .EXP file has been
458added to the EXPNAM command (4/2001, 1.42).
459
460<DT>
461Sort atoms to be added
462<DD>
463A convenient way to sort the atom list (4/2001, 1.42).
464
465<DT>
466WWW links
467<DD>
468Implemented context-sensitive help that brings up web pages
469from local storage. (10/2000, 1.38)
470
471<DT>
472Error reporting
473<DD>
474When an invalid entry is specified, (for example 1..0 is typed, instead
475of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
476flag the error. This only happens for entries on the main panes. For
477entries on modal dialogs (where there a "done" or "keep" button), these
478errors will be reported only when the button is pressed. (10/2000, 1.38)
479
480<DT>
481Import Atoms/Import Phase
482<DD>
483A CIF import routine is now available. (10/2000, 1.38)
484
485<DT>
486"Non-shell" version of EXPGUI
487<DD>
488EXPGUI has two functions, 1) to act as a "shell" that calls the
489various GSAS programs, and 2) to edit the .EXP file. For use with
490MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
491to turn off the "shell" features -- by calling EXPGUI with the argument
492-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
493This mode has not yet been tested. (10/2000, 1.36)
494
495<DT>
496NIST accessibility requirement
497<DD>
498NIST requires that all images in WWW pages have an ALT= tag included.
499This has been done on all the documentation HTML pages, despite the
500fact that (in this case) it adds no new content for anyone.
501
502<DT>
503Change space group/Import from file
504<DD>
505A mechanism where one can specify a new space group, cell,
506and reinput all atoms for the phase (to get site syms correct). One can
507keep the old atoms for the phase or replace them. It is possible
508to do this manually or with a file import capability.
509At present the only file type accepted is
510the .CEL format from PowderCell. New format filters can be "dropped" in
511place. (8/2000, 1.33)
512
513<DT>
514Import Atoms/Import Phase
515<DD>
516This appears on the add atoms & add phase dialogs and draws on the above.
517(8/2000, 1.33)
518
519<DT>
520Transform Atoms
521<DD>
522There is now a "xform atom(s)" button on the phase pane that
523can be used to transform coordinates,
524globally set the occupancy & Uiso and switch atoms between
525iso/aniso and erase selected groups of atoms
526(8/2000, 1.31)
527
528<DT>
529Delete phases
530<DD>
531Work around -- change phase flags on the histogram page (appears when 2+ phases
532present).
533(8/2000, 1.31)
534
535<DT>
536Spherical Harmonic (ODF) Preferred Orientation
537<DD>
538done
539(7/2000, 1.29)
540
541<DT>
542Define background types
543<DD>
544The pull-down background selection menu now shows the names of the
545background functions (7/2000, 1.29)
546
547
548</DL>
549<hr>
550<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
551<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
552</TH><TH><A  Href="revlog.html">Full change log</A>
553</TH></TR></TABLE>
554
555<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
556<font size=-1><? lastmod(); ?> </font>
557<br>
558$Revision: 736 $ $Date: 2009-12-04 23:11:09 +0000 (Fri, 04 Dec 2009) $
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