source: trunk/doc/wishlist.html @ 653

Last change on this file since 653 was 653, checked in by toby, 11 years ago

# on 2002/09/06 19:42:17, toby did:
update with recent request & EXPGUI changes

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  • Property rcs:date set to 2002/09/06 19:42:17
  • Property rcs:lines set to +81 -38
  • Property rcs:rev set to 1.26
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
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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> Adding Profile constraints -- dummy out profile functions that are not present (7/02)
54
55<LI> Update LSTVIEW plots with latest refinements (7/02)
56
57<LI> Allow setting the "anisotropic broadening axis" for sfec, ptec,... (7/02)
58
59<LI> Display Rwp in LSTVIEW & EXPGUI (7/02)
60
61<LI> Allow setting up DISAGL controls; in particular flag for inclusion
62of Fourier peaks [EXPEDT: K D D F] (7/02)
63
64<LI> Least Squares options: atom shift limits [enable/disable] (5/02)
65
66<LI> Histogram weighting (5/02)
67
68<LI> Least Squares options commonly needed for single crystal work (3/02)
69<OL>
70<LI> F   - Change minimization function
71<LI> N n - Lower D-spacing limit
72<LI> R   - Change the weight modification flag, Robust
73<LI> S n - Set a Lower I/SigI cut-off in RFN-F
74<LI> W n - Refinement weight option "n"
75</OL>
76
77<LI> List single crystal histograms; useful options/parameters are:
78use/ignore flag, scale factor, damping & refinement flag (3/02)
79
80<LI> Show cursor position in Liveplot (1/02)
81<font color=red>(done)</font>
82
83<LI> Label LIVEPLOT phase by phase name (1/02)
84<font color=red>(done)</font>
85</UL>
86</DL>
87<H3>Requests, 2001 and before</H3><DL>
88<H4>
89Highest
90Priority</h4><UL>
91
92<LI> graphical excluded region editing
93<font color=red>(done)</font>
94
95<LI> Fixed background editor; fit a Chebeschev polynomial to
96        selected background points
97<font color=red>(done)</font>
98
99<LI> import coordinates from EXP files
100<font color=red>(done)</font>
101
102<LI> import coordinates from .xtl files
103<font color=red>(done)</font>
104
105<LI> import coordinates from Platon (.spf) files
106<font color=red>(done)</font>
107
108<LI> support the new archived .EXP files (.Oxx)
109<font color=red>(done)</font>
110
111<LI> Liveplot: look for a valid histogram on startup
112<font color=red>(done)</font>
113
114<LI> support new refinement control options (convergence...)
115<font color=red>(done)</font>
116
117<LI> support histogram flags
118<font color=red>(done)</font>
119
120<LI> Support macromolecular phases
121<font color=red>(done)</font>
122
123</UL><h4>
124Medium
125Priority</h4><UL>
126
127<LI> support histogram flags for non-powder
128(single xtal & soft-constraint) histograms.
129<font color=red>(done)</font>
130
131<LI> Support dummy histograms for powder simulations
132<font color=red>(done)</font>
133
134<LI> Revisit GSAS2CIF to export results to CIF
135<font color=red>(done)</font>
136
137<LI> Show status information (R-factors & dates) from selected .EXP files & 
138.Oxx files
139<font color=red>(done)</font>
140
141<LI> Rework coordinate export interface
142<font color=red>(done)</font>
143
144<LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker)
145<font color=red>(done)</font>
146
147<LI> Support dummy histograms in EXCLEDT
148<font color=red>(done)</font>
149
150<LI> Plot absorption corrections (11/01)
151<font color=red>(done)</font>
152
153<LI> Delete .LST flags in lstview (12/01)
154<font color=red>(done)</font>
155
156<LI> Add GUI support for bond-distance soft constraints
157[a major project]
158
159<LI> "finalplot" program for publication-quality output
160
161<LI> Import diffraction data from CIFs
162
163<LI> Fourier Transform interface,
164perhaps with two parts: set up options for map computing and at some
165point later think about map viewing options.
166
167</UL><h4>
168Low
169Priority</h4><UL>
170
171<LI> "save as" for DISAGL output
172<font color=red>(done)</font>
173
174<LI> log/graph parameter shifts vs cycle
175<font color=red>(done)</font>
176
177<LI> instrument parameter file editor
178
179<LI> import all histogram parameters (e.g. bkg, profile, scale, ...)
180        from another .EXP file
181
182<LI> import from other .EXP:  Preferred orientation, Restraints, Constraints...
183
184<LI> export Le Bail reflection intensities to SHELX & EXPO formats
185
186<LI> "wizard" that would lead new users through the steps of
187        setting up a refinement. This may be hard to do well, but ideas
188        are solicited.
189
190</UL><h4>
191Not Planned
192</h4><UL>
193
194<LI> Shelx style disagl output
195<font color=red>(done, <a href="gsas2cif.html#cifselect">see CIFSelect</a>)</font>
196
197<LI> point & click GUI-Forplot
198
199<LI> save plot as metafile
200
201</UL>
202<hr>
203</DL>
204
205<H2>RECENT ADDITIONS TO EXPGUI</H2><DL>
206Additional features & fixes added to EXPGUI since mid-2000 are listed here,
207with an approximate date the features were added and the EXPGUI version
208where the feature was added. This list includes only the more significant
209changes.
210For a complete list of all changes for the source files
211see <A HREF="revlog.html">the EXPGUI Revision log.</A>
212<P>
213<DT>
214<DD>
215
216<DT>GSAS2CIF, FillCIF & CIFSelect
217<DD>The GSAS2CIF program has been rewritten, the FillCIF utility
218has been created to edit the new CIF templates
219and the new CIFSelect utility is provided to edit distance & angle publication
220flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process.
221(9/2002, 1.58)
222
223<DT>Export to FOX
224<DD>EXPGUI can now export to the version of XML that is used in
225FOX (Free Objects for Xtallography, objcryst.sourceforge.net).
226(9/2002, 1.58)
227
228<DT>Fix profile constraint bug
229<DD>Profile constraints now must have a histogram & phase selected;
230defaults are used, where appropriate.
231(9/2002, 1.58)
232
233<DT>Profile Constraint bug fixes
234<DD>The cancel button is fixed & the continue button for new constraints
235works only when 1 or more terms are selected.
236(7/2002, 1.56)
237
238<DT>Show cursor position in LIVEPLOT
239<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
240(press "L" for live cursor).
241(2/2002, 1.55)
242
243<DT>Bug fixes
244<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
245(2/2002, 1.55)
246
247<DT>Absorption/Reflection Correction
248<DD>A new box has been added to the histogram pane to control
249the absorption parameters.
250(1/2002, 1.55)
251
252<DT>Coordinate Import/Export
253<DD>Export formats can now be added at run-time by writing
254export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
255is now supported.
256<BR>
257Import from .xtl & .spf (PLATON) files. For
258.xtl import, automatically shift Origin 1 to origin 2.
259<BR>
260Better translation/checking of space group names on import. Space groups are
261better checked against spacegroup.ref in import_cif.tcl as was added
262to import_spf.tcl & import_xtl.tcl.
263(1/2002, 1.54)
264
265<DT>Support macromolecular phases.
266<DD>mm phases can be edited on phase panel & a mm constraints
267sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
268(1/2002, 1.54)
269
270<DT>ABSPLT
271<DD>Display absorption/reflectivity correction
272(new program).
273(1/2002, 1.54)
274
275<DT>BKGEDIT
276<DD>fit terms using linear least squares. Background
277functions 1-6 now are implemented. Colors/symbol size a little nicer.
278(1/2002, 1.54)
279
280<DT>LIVEPLOT
281<DD>Cycle through histograms with the "N" keyboard key.
282<BR>
283Optionally Label tickmarks by phase name & edit phase label on
284the edit tickmarks menu.
285<BR>
286Plots can now be exported to GRACE (aka xmgr) to
287produce publication-quality graphics. A similar
288feature for a Windows program,
289preferably a common and not overly expensive (at least for academic users),
290if one can be found that accepts ASCII command files.
291(1/2002, 1.54)
292
293<DT>LSTVIEW enhancements<DD>
294LSTVIEW can now be used to plot R-factors as a function of the
295cycle number. If the summary of shifts output option is on,
296the ratio of shifts to standard uncertainty can also be plotted.
297<BR>
298LSTVIEW can also delete some or all of the .LST file contents.
299<BR>
300Minor bugs were also corrected.
301(1/2002, 1.54)
302
303<DT>Bug fixes<DD>
304Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
305with old BLT versions; manual zoom reset; saveas error;
306(12/2001, 1.53)
307
308<DT>EXP info<DD>
309Display R-factors, etc. in .EXP file open dialog.
310(12/2001, 1.52)
311
312<DT>Histogram Flags<DD>
313Histogram flags can be set for all types of histograms.
314(11/2001, 1.51)
315
316<DT>Dummy Histograms<DD>
317Dummy histogram ranges can now be changed in the EXCLEDT routine.
318(11/2001, 1.50)
319
320<DT>
321Excluded region/Data limits editor
322<DD>
323Major rewrite to make compatible with Win-9x & add dummy histogram support
324(11/2001, 1.50)
325
326<DT>LIVEPLOT, BKGEDIT & EXCLEDT
327<DD>new features: manual zoom (z key) and cycle between histograms
328(n key)
329(11/2001, 1.50)
330
331<DT>Update archived file treatment<DD>
332Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
333of hexidecimal digits, as is now done in EXPEDT, GENLES,...
334Archived files can now be read directly in Windows & Unix.
335(10/2001, 1.49)
336
337<DT>Import coordinates from EXP files<DD>
338A .EXP or .Oxx file is selected (as well as a phase,
339if more than one is present) and the coordinates are imported into
340the current experiment file.
341(10/2001, 1.48)
342
343<DT>Web help<DD>
344Fix -NT & -2000 bug in bringing up web pages
345
346<DT>Dummy Histograms<DD>
347Dummy histograms are used to simulate powder diffraction patterns.
348It is now possible to set them up in EXPEDT using the "add histogram"
349button.
350(9/2001, 1.47)
351
352<DT>
353Histogram flags
354<DD>
355The use/do not use flag for histograms can now be set using a button
356on the histogram pane.
357(9/2001, 1.47)
358
359<DT>
360Excluded region/Data limits editor
361<DD>
362This allows the range of data to be included in the refinement
363to be selected graphically.
364(9/2001, 1.46)
365
366<DT>
367Adjustable screen font selection
368<DD>
369Font size can now be selected from a menu. Convenient, as well as
370perhaps improving on utility for folks with visual disabilities.
371The customization discussion in expgui_cfg.html
372now tells how to do override the default families & relative sizes.
373(9/2001, 1.46)
374
375<DT>
376Add Marquardt damping, LeBail damping to GUI
377<DD>
378These parameters are on "LS Controls" pane, along with
379the convergence parameter. The <a HREF="expgui1.html">documentation for this
380pane</A>
381has also been expanded
382to better explain what these options do. (7/2001, 1.44)
383
384<DT>
385Fixed background points (BKGEDIT)
386<DD>
387Fits a Chebeshev polynomial to a set of fixed points input by a user.
388If need be (not recommended, though) the background points
389can be input to GSAS as fixed background values. (7/2001, 1.44)
390<DT>
391"doc-less" install
392<DD>
393Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
394local system (6/2001, 1.43)
395
396<DT>
397Load archived files (Unix only)
398<DD>
399A convenient way to load archived versions of the .EXP file has been
400added to the EXPNAM command (4/2001, 1.42).
401
402<DT>
403Sort atoms to be added
404<DD>
405A convenient way to sort the atom list (4/2001, 1.42).
406
407<DT>
408WWW links
409<DD>
410Implemented context-sensitive help that brings up web pages
411from local storage. (10/2000, 1.38)
412
413<DT>
414Error reporting
415<DD>
416When an invalid entry is specified, (for example 1..0 is typed, instead
417of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
418flag the error. This only happens for entries on the main panes. For
419entries on modal dialogs (where there a "done" or "keep" button), these
420errors will be reported only when the button is pressed. (10/2000, 1.38)
421
422<DT>
423Import Atoms/Import Phase
424<DD>
425A CIF import routine is now available. (10/2000, 1.38)
426
427<DT>
428"Non-shell" version of EXPGUI
429<DD>
430EXPGUI has two functions, 1) to act as a "shell" that calls the
431various GSAS programs, and 2) to edit the .EXP file. For use with
432MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
433to turn off the "shell" features -- by calling EXPGUI with the argument
434-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
435This mode has not yet been tested. (10/2000, 1.36)
436
437<DT>
438NIST accessibility requirement
439<DD>
440NIST requires that all images in WWW pages have an ALT= tag included.
441This has been done on all the documentation HTML pages, despite the
442fact that (in this case) it adds no new content for anyone.
443
444<DT>
445Change space group/Import from file
446<DD>
447A mechanism where one can specify a new space group, cell,
448and reinput all atoms for the phase (to get site syms correct). One can
449keep the old atoms for the phase or replace them. It is possible
450to do this manually or with a file import capability.
451At present the only file type accepted is
452the .CEL format from PowderCell. New format filters can be "dropped" in
453place. (8/2000, 1.33)
454
455<DT>
456Import Atoms/Import Phase
457<DD>
458This appears on the add atoms & add phase dialogs and draws on the above.
459(8/2000, 1.33)
460
461<DT>
462Transform Atoms
463<DD>
464There is now a "xform atom(s)" button on the phase pane that
465can be used to transform coordinates,
466globally set the occupancy & Uiso and switch atoms between
467iso/aniso and erase selected groups of atoms
468(8/2000, 1.31)
469
470<DT>
471Delete phases
472<DD>
473Work around -- change phase flags on the histogram page (appears when 2+ phases
474present).
475(8/2000, 1.31)
476
477<DT>
478Spherical Harmonic (ODF) Preferred Orientation
479<DD>
480done
481(7/2000, 1.29)
482
483<DT>
484Define background types
485<DD>
486The pull-down background selection menu now shows the names of the
487background functions (7/2000, 1.29)
488
489
490</DL>
491<hr>
492<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
493<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
494</TH><TH><A  Href="revlog.html">Full change log</A>
495</TH></TR></TABLE>
496
497<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
498<font size=-1><? lastmod(); ?> </font>
499<br>
500$Revision: 653 $ $Date: 2009-12-04 23:09:46 +0000 (Fri, 04 Dec 2009) $
501</blockquote>
502</body>
503</html>
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