source: trunk/doc/wishlist.html @ 681

Last change on this file since 681 was 677, checked in by toby, 11 years ago

# on 2003/04/10 22:22:32, toby did:
more requests

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  • Property rcs:date set to 2003/04/10 22:22:32
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  • Property rcs:rev set to 1.27
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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> Warn to run POWPREF after adding phases, histograms,
54changing phase or histogram flags (profile?) (2/03)
55
56<LI> Improve ability to add multibank histograms in one swell foop (2/03)
57
58<LI> Export data to FOX (via GSAS2CIF) (2/03)
59
60<LI> Mac OSX support (1/03)
61
62<LI> Support Fourier map export for FOX (MAPGRID) (1/03)
63
64<LI> Add support for WINUTILS
65   (see http://prdownloads.sourceforge.net/tomasoft/ and
66   http://sourceforge.net/project/showfiles.php?group_id=1616)
67as an alternative to WINEXEC
68<LI> Adding Profile constraints -- dummy out profile functions that are not present (7/02)
69
70<LI> Update LSTVIEW plots with latest refinements results (7/02)
71
72<LI> Allow setting the "anisotropic broadening axis" for sfec, ptec,... (7/02)
73
74<LI> Display Rwp in LSTVIEW & EXPGUI (7/02)
75
76<LI> Allow setting up DISAGL controls; in particular flag for inclusion
77of Fourier peaks [EXPEDT: K D D F] (7/02)
78
79<LI> Least Squares options: atom shift limits [enable/disable] (5/02)
80
81<LI> Histogram weighting (5/02)
82
83<LI> Least Squares options commonly needed for single crystal work (3/02)
84<OL>
85<LI> F   - Change minimization function
86<LI> N n - Lower D-spacing limit
87<LI> R   - Change the weight modification flag, Robust
88<LI> S n - Set a Lower I/SigI cut-off in RFN-F
89<LI> W n - Refinement weight option "n"
90</OL>
91
92<LI> List single crystal histograms; useful options/parameters are:
93use/ignore flag, scale factor, damping & refinement flag (3/02)
94
95<LI> Show cursor position in Liveplot (1/02)
96<font color=red>(done)</font>
97
98<LI> Label LIVEPLOT phase by phase name (1/02)
99<font color=red>(done)</font>
100</UL>
101</DL>
102<H3>Requests, 2001 and before</H3><DL>
103<H4>
104Highest
105Priority</h4><UL>
106
107<LI> graphical excluded region editing
108<font color=red>(done)</font>
109
110<LI> Fixed background editor; fit a Chebeschev polynomial to
111        selected background points
112<font color=red>(done)</font>
113
114<LI> import coordinates from EXP files
115<font color=red>(done)</font>
116
117<LI> import coordinates from .xtl files
118<font color=red>(done)</font>
119
120<LI> import coordinates from Platon (.spf) files
121<font color=red>(done)</font>
122
123<LI> support the new archived .EXP files (.Oxx)
124<font color=red>(done)</font>
125
126<LI> Liveplot: look for a valid histogram on startup
127<font color=red>(done)</font>
128
129<LI> support new refinement control options (convergence...)
130<font color=red>(done)</font>
131
132<LI> support histogram flags
133<font color=red>(done)</font>
134
135<LI> Support macromolecular phases
136<font color=red>(done)</font>
137
138</UL><h4>
139Medium
140Priority</h4><UL>
141
142<LI> support histogram flags for non-powder
143(single xtal & soft-constraint) histograms.
144<font color=red>(done)</font>
145
146<LI> Support dummy histograms for powder simulations
147<font color=red>(done)</font>
148
149<LI> Revisit GSAS2CIF to export results to CIF
150<font color=red>(done)</font>
151
152<LI> Show status information (R-factors & dates) from selected .EXP files & 
153.Oxx files
154<font color=red>(done)</font>
155
156<LI> Rework coordinate export interface
157<font color=red>(done)</font>
158
159<LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker)
160<font color=red>(done)</font>
161
162<LI> Support dummy histograms in EXCLEDT
163<font color=red>(done)</font>
164
165<LI> Plot absorption corrections (11/01)
166<font color=red>(done)</font>
167
168<LI> Delete .LST flags in lstview (12/01)
169<font color=red>(done)</font>
170
171<LI> Add GUI support for bond-distance soft constraints
172[a major project]
173
174<LI> "finalplot" program for publication-quality output
175
176<LI> Import diffraction data from CIFs
177
178<LI> Fourier Transform interface,
179perhaps with two parts: set up options for map computing and at some
180point later think about map viewing options.
181
182</UL><h4>
183Low
184Priority</h4><UL>
185
186<LI> "save as" for DISAGL output
187<font color=red>(done)</font>
188
189<LI> log/graph parameter shifts vs cycle
190<font color=red>(done)</font>
191
192<LI> instrument parameter file editor
193
194<LI> import all histogram parameters (e.g. bkg, profile, scale, ...)
195        from another .EXP file
196
197<LI> import from other .EXP:  Preferred orientation, Restraints, Constraints...
198
199<LI> export Le Bail reflection intensities to SHELX & EXPO formats
200
201<LI> "wizard" that would lead new users through the steps of
202        setting up a refinement. This may be hard to do well, but ideas
203        are solicited.
204
205</UL><h4>
206Not Planned
207</h4><UL>
208
209<LI> Shelx style disagl output
210<font color=red>(done, <a href="gsas2cif.html#cifselect">see CIFSelect</a>)</font>
211
212<LI> point & click GUI-Forplot
213
214<LI> save plot as metafile
215
216</UL>
217<hr>
218</DL>
219
220<H2>RECENT ADDITIONS TO EXPGUI</H2><DL>
221Additional features & fixes added to EXPGUI since mid-2000 are listed here,
222with an approximate date the features were added and the EXPGUI version
223where the feature was added. This list includes only the more significant
224changes.
225For a complete list of all changes for the source files
226see <A HREF="revlog.html">the EXPGUI Revision log.</A>
227<P>
228<DT>
229<DD>
230
231<DT>GSAS2CIF, FillCIF & CIFSelect
232<DD>The GSAS2CIF program has been rewritten, the FillCIF utility
233has been created to edit the new CIF templates
234and the new CIFSelect utility is provided to edit distance & angle publication
235flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process.
236(9/2002, 1.58)
237
238<DT>Export to FOX
239<DD>EXPGUI can now export to the version of XML that is used in
240FOX (Free Objects for Xtallography, objcryst.sourceforge.net).
241(9/2002, 1.58)
242
243<DT>Fix profile constraint bug
244<DD>Profile constraints now must have a histogram & phase selected;
245defaults are used, where appropriate.
246(9/2002, 1.58)
247
248<DT>Profile Constraint bug fixes
249<DD>The cancel button is fixed & the continue button for new constraints
250works only when 1 or more terms are selected.
251(7/2002, 1.56)
252
253<DT>Show cursor position in LIVEPLOT
254<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
255(press "L" for live cursor).
256(2/2002, 1.55)
257
258<DT>Bug fixes
259<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
260(2/2002, 1.55)
261
262<DT>Absorption/Reflection Correction
263<DD>A new box has been added to the histogram pane to control
264the absorption parameters.
265(1/2002, 1.55)
266
267<DT>Coordinate Import/Export
268<DD>Export formats can now be added at run-time by writing
269export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
270is now supported.
271<BR>
272Import from .xtl & .spf (PLATON) files. For
273.xtl import, automatically shift Origin 1 to origin 2.
274<BR>
275Better translation/checking of space group names on import. Space groups are
276better checked against spacegroup.ref in import_cif.tcl as was added
277to import_spf.tcl & import_xtl.tcl.
278(1/2002, 1.54)
279
280<DT>Support macromolecular phases.
281<DD>mm phases can be edited on phase panel & a mm constraints
282sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
283(1/2002, 1.54)
284
285<DT>ABSPLT
286<DD>Display absorption/reflectivity correction
287(new program).
288(1/2002, 1.54)
289
290<DT>BKGEDIT
291<DD>fit terms using linear least squares. Background
292functions 1-6 now are implemented. Colors/symbol size a little nicer.
293(1/2002, 1.54)
294
295<DT>LIVEPLOT
296<DD>Cycle through histograms with the "N" keyboard key.
297<BR>
298Optionally Label tickmarks by phase name & edit phase label on
299the edit tickmarks menu.
300<BR>
301Plots can now be exported to GRACE (aka xmgr) to
302produce publication-quality graphics. A similar
303feature for a Windows program,
304preferably a common and not overly expensive (at least for academic users),
305if one can be found that accepts ASCII command files.
306(1/2002, 1.54)
307
308<DT>LSTVIEW enhancements<DD>
309LSTVIEW can now be used to plot R-factors as a function of the
310cycle number. If the summary of shifts output option is on,
311the ratio of shifts to standard uncertainty can also be plotted.
312<BR>
313LSTVIEW can also delete some or all of the .LST file contents.
314<BR>
315Minor bugs were also corrected.
316(1/2002, 1.54)
317
318<DT>Bug fixes<DD>
319Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
320with old BLT versions; manual zoom reset; saveas error;
321(12/2001, 1.53)
322
323<DT>EXP info<DD>
324Display R-factors, etc. in .EXP file open dialog.
325(12/2001, 1.52)
326
327<DT>Histogram Flags<DD>
328Histogram flags can be set for all types of histograms.
329(11/2001, 1.51)
330
331<DT>Dummy Histograms<DD>
332Dummy histogram ranges can now be changed in the EXCLEDT routine.
333(11/2001, 1.50)
334
335<DT>
336Excluded region/Data limits editor
337<DD>
338Major rewrite to make compatible with Win-9x & add dummy histogram support
339(11/2001, 1.50)
340
341<DT>LIVEPLOT, BKGEDIT & EXCLEDT
342<DD>new features: manual zoom (z key) and cycle between histograms
343(n key)
344(11/2001, 1.50)
345
346<DT>Update archived file treatment<DD>
347Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
348of hexidecimal digits, as is now done in EXPEDT, GENLES,...
349Archived files can now be read directly in Windows & Unix.
350(10/2001, 1.49)
351
352<DT>Import coordinates from EXP files<DD>
353A .EXP or .Oxx file is selected (as well as a phase,
354if more than one is present) and the coordinates are imported into
355the current experiment file.
356(10/2001, 1.48)
357
358<DT>Web help<DD>
359Fix -NT & -2000 bug in bringing up web pages
360
361<DT>Dummy Histograms<DD>
362Dummy histograms are used to simulate powder diffraction patterns.
363It is now possible to set them up in EXPEDT using the "add histogram"
364button.
365(9/2001, 1.47)
366
367<DT>
368Histogram flags
369<DD>
370The use/do not use flag for histograms can now be set using a button
371on the histogram pane.
372(9/2001, 1.47)
373
374<DT>
375Excluded region/Data limits editor
376<DD>
377This allows the range of data to be included in the refinement
378to be selected graphically.
379(9/2001, 1.46)
380
381<DT>
382Adjustable screen font selection
383<DD>
384Font size can now be selected from a menu. Convenient, as well as
385perhaps improving on utility for folks with visual disabilities.
386The customization discussion in expgui_cfg.html
387now tells how to do override the default families & relative sizes.
388(9/2001, 1.46)
389
390<DT>
391Add Marquardt damping, LeBail damping to GUI
392<DD>
393These parameters are on "LS Controls" pane, along with
394the convergence parameter. The <a HREF="expgui1.html">documentation for this
395pane</A>
396has also been expanded
397to better explain what these options do. (7/2001, 1.44)
398
399<DT>
400Fixed background points (BKGEDIT)
401<DD>
402Fits a Chebeshev polynomial to a set of fixed points input by a user.
403If need be (not recommended, though) the background points
404can be input to GSAS as fixed background values. (7/2001, 1.44)
405<DT>
406"doc-less" install
407<DD>
408Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
409local system (6/2001, 1.43)
410
411<DT>
412Load archived files (Unix only)
413<DD>
414A convenient way to load archived versions of the .EXP file has been
415added to the EXPNAM command (4/2001, 1.42).
416
417<DT>
418Sort atoms to be added
419<DD>
420A convenient way to sort the atom list (4/2001, 1.42).
421
422<DT>
423WWW links
424<DD>
425Implemented context-sensitive help that brings up web pages
426from local storage. (10/2000, 1.38)
427
428<DT>
429Error reporting
430<DD>
431When an invalid entry is specified, (for example 1..0 is typed, instead
432of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
433flag the error. This only happens for entries on the main panes. For
434entries on modal dialogs (where there a "done" or "keep" button), these
435errors will be reported only when the button is pressed. (10/2000, 1.38)
436
437<DT>
438Import Atoms/Import Phase
439<DD>
440A CIF import routine is now available. (10/2000, 1.38)
441
442<DT>
443"Non-shell" version of EXPGUI
444<DD>
445EXPGUI has two functions, 1) to act as a "shell" that calls the
446various GSAS programs, and 2) to edit the .EXP file. For use with
447MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
448to turn off the "shell" features -- by calling EXPGUI with the argument
449-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
450This mode has not yet been tested. (10/2000, 1.36)
451
452<DT>
453NIST accessibility requirement
454<DD>
455NIST requires that all images in WWW pages have an ALT= tag included.
456This has been done on all the documentation HTML pages, despite the
457fact that (in this case) it adds no new content for anyone.
458
459<DT>
460Change space group/Import from file
461<DD>
462A mechanism where one can specify a new space group, cell,
463and reinput all atoms for the phase (to get site syms correct). One can
464keep the old atoms for the phase or replace them. It is possible
465to do this manually or with a file import capability.
466At present the only file type accepted is
467the .CEL format from PowderCell. New format filters can be "dropped" in
468place. (8/2000, 1.33)
469
470<DT>
471Import Atoms/Import Phase
472<DD>
473This appears on the add atoms & add phase dialogs and draws on the above.
474(8/2000, 1.33)
475
476<DT>
477Transform Atoms
478<DD>
479There is now a "xform atom(s)" button on the phase pane that
480can be used to transform coordinates,
481globally set the occupancy & Uiso and switch atoms between
482iso/aniso and erase selected groups of atoms
483(8/2000, 1.31)
484
485<DT>
486Delete phases
487<DD>
488Work around -- change phase flags on the histogram page (appears when 2+ phases
489present).
490(8/2000, 1.31)
491
492<DT>
493Spherical Harmonic (ODF) Preferred Orientation
494<DD>
495done
496(7/2000, 1.29)
497
498<DT>
499Define background types
500<DD>
501The pull-down background selection menu now shows the names of the
502background functions (7/2000, 1.29)
503
504
505</DL>
506<hr>
507<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
508<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
509</TH><TH><A  Href="revlog.html">Full change log</A>
510</TH></TR></TABLE>
511
512<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
513<font size=-1><? lastmod(); ?> </font>
514<br>
515$Revision: 677 $ $Date: 2009-12-04 23:10:10 +0000 (Fri, 04 Dec 2009) $
516</blockquote>
517</body>
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