source: trunk/doc/wishlist.html @ 581

Last change on this file since 581 was 581, checked in by toby, 12 years ago

# on 2002/04/12 19:51:40, toby did:
remove identification stuff

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  • Property rcs:date set to 2002/04/12 19:51:40
  • Property rcs:lines set to +18 -4
  • Property rcs:rev set to 1.24
  • 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 2001-</H2><DL>
41The suggested improvements obtained from EXPGUI users are listed here.
42Prioritization is based in part on input from users.
43Additional suggestions and input on priorities are welcome; send them to
44the author of EXPGUI,
45<a href="mailto:brian.toby@nist.gov?subject=EXPGUI suggestions">Brian.Toby@NIST.GOV</a>
46<H4>
47Highest
48Priority</h4><UL>
49
50<LI> graphical excluded region editing
51<font color=red>(done)</font>
52
53<LI> Fixed background editor; fit a Chebeschev polynomial to
54        selected background points
55<font color=red>(done)</font>
56
57<LI> import coordinates from EXP files
58<font color=red>(done)</font>
59
60<LI> import coordinates from .xtl files
61<font color=red>(done)</font>
62
63<LI> import coordinates from Platon (.spf) files
64<font color=red>(done)</font>
65
66<LI> support the new archived .EXP files (.Oxx)
67<font color=red>(done)</font>
68
69<LI> Liveplot: look for a valid histogram on startup
70<font color=red>(done)</font>
71
72<LI> support new refinement control options (convergence...)
73<font color=red>(done)</font>
74
75<LI> support histogram flags
76<font color=red>(done)</font>
77
78<LI> Support macromolecular phases
79<font color=red>(done)</font>
80
81</UL><h4>
82Medium
83Priority</h4><UL>
84
85<LI> support histogram flags for non-powder
86(single xtal & soft-constraint) histograms.
87<font color=red>(done)</font>
88
89<LI> Add GUI support for bond-distance soft constraints
90[a major project]
91
92<LI> Support dummy histograms for powder simulations
93<font color=red>(done)</font>
94
95<LI> "finalplot" program for publication-quality output
96
97<LI> Import diffraction data from CIFs (& revisit CIF exporting)
98[a major project]
99
100<LI> Show status information (R-factors & dates) from selected .EXP files & 
101.Oxx files
102<font color=red>(done)</font>
103
104<LI> Fourier Transform interface,
105perhaps with two parts: set up options for map computing and at some
106point later think about map viewing options.
107
108
109<LI> Rework coordinate export interface
110<font color=red>(done)</font>
111
112<LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker)
113<font color=red>(done)</font>
114
115<LI> Support dummy histograms in EXCLEDT
116<font color=red>(done)</font>
117
118
119<LI> Delete .LST flags in lstview (req. Dec 2001)
120<font color=red>(done)</font>
121
122<LI> Plot absorption corrections (req. Nov 2001)
123<font color=red>(done)</font>
124
125<LI> Show cursor position in Liveplot (req. Jan 2002)
126<font color=red>(done)</font>
127
128</UL><h4>
129Low
130Priority</h4><UL>
131
132<LI> "save as" for DISAGL output
133<font color=red>(done)</font>
134
135<LI> instrument parameter file editor
136
137<LI> import all histogram parameters (e.g. bkg, profile, scale, ...)
138        from another .EXP file
139
140<LI> import from other .EXP:  Preferred orientation, Restraints, Constraints...
141
142<LI> export Le Bail reflection intensities to SHELX & EXPO formats
143
144<LI> log/graph parameter shifts vs cycle
145<font color=red>(done)</font>
146
147<LI> "wizard" that would lead new users through the steps of
148        setting up a refinement. This may be hard to do well, but ideas
149        are solicited.
150
151<LI> Label LIVEPLOT phase by phase name (req. Jan 2002)
152<font color=red>(done)</font>
153
154
155</UL><h4>
156Not Planned
157</h4><UL>
158
159<LI> Shelx style disagl output
160
161<LI> point & click GUI-Forplot
162
163<LI> save plot as metafile
164
165</UL>
166<hr>
167</DL>
168
169<H2>RECENT ADDITIONS TO EXPGUI</H2><DL>
170Additional features added to EXPGUI since mid-2000 are listed here,
171with an approximate date the features were added and the EXPGUI version
172where the feature was added. This list includes only the major changes.
173For a complete list of all changes for the source files
174see <A HREF="revlog.html">the EXPGUI Revision log</A>
175<P>
176
177<DT>Show cursor position in LIVEPLOT
178<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
179(press "L" for live cursor).
180(2/2002, 1.55)
181
182<DT>Bug fixes
183<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
184(2/2002, 1.55)
185
186<DT>Absorption/Reflection Correction
187<DD>A new box has been added to the histogram pane to control
188the absorption parameters.
189(1/2002, 1.55)
190
191<DT>Coordinate Import/Export
192<DD>Export formats can now be added at run-time by writing
193export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
194is now supported.
195<BR>
196Import from .xtl & .spf (PLATON) files. For
197.xtl import, automatically shift Origin 1 to origin 2.
198<BR>
199Better translation/checking of space group names on import. Space groups are
200better checked against spacegroup.ref in import_cif.tcl as was added
201to import_spf.tcl & import_xtl.tcl.
202(1/2002, 1.54)
203
204<DT>Support macromolecular phases.
205<DD>mm phases can be edited on phase panel & a mm constraints
206sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
207(1/2002, 1.54)
208
209<DT>ABSPLT
210<DD>Display absorption/reflectivity correction
211(new program).
212(1/2002, 1.54)
213
214<DT>BKGEDIT
215<DD>fit terms using linear least squares. Background
216functions 1-6 now are implemented. Colors/symbol size a little nicer.
217(1/2002, 1.54)
218
219<DT>LIVEPLOT
220<DD>Cycle through histograms with the "N" keyboard key.
221<BR>
222Optionally Label tickmarks by phase name & edit phase label on
223the edit tickmarks menu.
224<BR>
225Plots can now be exported to GRACE (aka xmgr) to
226produce publication-quality graphics. A similar
227feature for a Windows program,
228preferably a common and not overly expensive (at least for academic users),
229if one can be found that accepts ASCII command files.
230(1/2002, 1.54)
231
232<DT>LSTVIEW enhancements<DD>
233LSTVIEW can now be used to plot R-factors as a function of the
234cycle number. If the summary of shifts output option is on,
235the ratio of shifts to standard uncertainty can also be plotted.
236<BR>
237LSTVIEW can also delete some or all of the .LST file contents.
238<BR>
239Minor bugs were also corrected.
240(1/2002, 1.54)
241
242<DT>Bug fixes<DD>
243Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
244with old BLT versions; manual zoom reset; saveas error;
245(12/2001, 1.53)
246
247<DT>EXP info<DD>
248Display R-factors, etc. in .EXP file open dialog.
249(12/2001, 1.52)
250
251<DT>Histogram Flags<DD>
252Histogram flags can be set for all types of histograms.
253(11/2001, 1.51)
254
255<DT>Dummy Histograms<DD>
256Dummy histogram ranges can now be changed in the EXCLEDT routine.
257(11/2001, 1.50)
258
259<DT>
260Excluded region/Data limits editor
261<DD>
262Major rewrite to make compatible with Win-9x & add dummy histogram support
263(11/2001, 1.50)
264
265<DT>LIVEPLOT, BKGEDIT & EXCLEDT
266<DD>new features: manual zoom (z key) and cycle between histograms
267(n key)
268(11/2001, 1.50)
269
270<DT>Update archived file treatment<DD>
271Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
272of hexidecimal digits, as is now done in EXPEDT, GENLES,...
273Archived files can now be read directly in Windows & Unix.
274(10/2001, 1.49)
275
276<DT>Import coordinates from EXP files<DD>
277A .EXP or .Oxx file is selected (as well as a phase,
278if more than one is present) and the coordinates are imported into
279the current experiment file.
280(10/2001, 1.48)
281
282<DT>Web help<DD>
283Fix -NT & -2000 bug in bringing up web pages
284
285<DT>Dummy Histograms<DD>
286Dummy histograms are used to simulate powder diffraction patterns.
287It is now possible to set them up in EXPEDT using the "add histogram"
288button.
289(9/2001, 1.47)
290
291<DT>
292Histogram flags
293<DD>
294The use/do not use flag for histograms can now be set using a button
295on the histogram pane.
296(9/2001, 1.47)
297
298<DT>
299Excluded region/Data limits editor
300<DD>
301This allows the range of data to be included in the refinement
302to be selected graphically.
303(9/2001, 1.46)
304
305<DT>
306Adjustable screen font selection
307<DD>
308Font size can now be selected from a menu. Convenient, as well as
309perhaps improving on utility for folks with visual disabilities.
310The customization discussion in expgui_cfg.html
311now tells how to do override the default families & relative sizes.
312(9/2001, 1.46)
313
314<DT>
315Add Marquardt damping, LeBail damping to GUI
316<DD>
317These parameters are on "LS Controls" pane, along with
318the convergence parameter. The <a HREF="expgui1.html">documentation for this
319pane</A>
320has also been expanded
321to better explain what these options do. (7/2001, 1.44)
322
323<DT>
324Fixed background points (BKGEDIT)
325<DD>
326Fits a Chebeshev polynomial to a set of fixed points input by a user.
327If need be (not recommended, though) the background points
328can be input to GSAS as fixed background values. (7/2001, 1.44)
329<DT>
330"doc-less" install
331<DD>
332Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
333local system (6/2001, 1.43)
334
335<DT>
336Load archived files (Unix only)
337<DD>
338A convenient way to load archived versions of the .EXP file has been
339added to the EXPNAM command (4/2001, 1.42).
340
341<DT>
342Sort atoms to be added
343<DD>
344A convenient way to sort the atom list (4/2001, 1.42).
345
346<DT>
347WWW links
348<DD>
349Implemented context-sensitive help that brings up web pages
350from local storage. (10/2000, 1.38)
351
352<DT>
353Error reporting
354<DD>
355When an invalid entry is specified, (for example 1..0 is typed, instead
356of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
357flag the error. This only happens for entries on the main panes. For
358entries on modal dialogs (where there a "done" or "keep" button), these
359errors will be reported only when the button is pressed. (10/2000, 1.38)
360
361<DT>
362Import Atoms/Import Phase
363<DD>
364A CIF import routine is now available. (10/2000, 1.38)
365
366<DT>
367"Non-shell" version of EXPGUI
368<DD>
369EXPGUI has two functions, 1) to act as a "shell" that calls the
370various GSAS programs, and 2) to edit the .EXP file. For use with
371MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
372to turn off the "shell" features -- by calling EXPGUI with the argument
373-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
374This mode has not yet been tested. (10/2000, 1.36)
375
376<DT>
377NIST accessibility requirement
378<DD>
379NIST requires that all images in WWW pages have an ALT= tag included.
380This has been done on all the documentation HTML pages, despite the
381fact that (in this case) it adds no new content for anyone.
382
383<DT>
384Change space group/Import from file
385<DD>
386A mechanism where one can specify a new space group, cell,
387and reinput all atoms for the phase (to get site syms correct). One can
388keep the old atoms for the phase or replace them. It is possible
389to do this manually or with a file import capability.
390At present the only file type accepted is
391the .CEL format from PowderCell. New format filters can be "dropped" in
392place. (8/2000, 1.33)
393
394<DT>
395Import Atoms/Import Phase
396<DD>
397This appears on the add atoms & add phase dialogs and draws on the above.
398(8/2000, 1.33)
399
400<DT>
401Transform Atoms
402<DD>
403There is now a "xform atom(s)" button on the phase pane that
404can be used to transform coordinates,
405globally set the occupancy & Uiso and switch atoms between
406iso/aniso and erase selected groups of atoms
407(8/2000, 1.31)
408
409<DT>
410Delete phases
411<DD>
412Work around -- change phase flags on the histogram page (appears when 2+ phases
413present).
414(8/2000, 1.31)
415
416<DT>
417Spherical Harmonic (ODF) Preferred Orientation
418<DD>
419done
420(7/2000, 1.29)
421
422<DT>
423Define background types
424<DD>
425The pull-down background selection menu now shows the names of the
426background functions (7/2000, 1.29)
427
428
429</DL>
430<hr>
431<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
432<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
433</TH><TH><A  Href="revlog.html">Full change log</A>
434</TH></TR></TABLE>
435
436<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
437<font size=-1><? lastmod(); ?> </font>
438<br>
439$Revision: 581 $ $Date: 2009-12-04 23:08:34 +0000 (Fri, 04 Dec 2009) $
440</blockquote>
441</body>
442</html>
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