source: trunk/doc/wishlist.html @ 546

Last change on this file since 546 was 546, checked in by toby, 11 years ago

# on 2002/01/23 19:58:35, toby did:
note reflection labeling request

  • Property rcs:author set to toby
  • Property rcs:date set to 2002/01/23 19:58:35
  • Property rcs:lines set to +20 -5
  • Property rcs:rev set to 1.22
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
File size: 11.9 KB
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1<html>
2<head>
3   <META NAME="Author" CONTENT="Brian H. Toby">
4   <title>EXPGUI Wish List</title>
5   <meta name="keywords" content="crystallography, Rietveld, diffraction,
6   GSAS, EXPGUI">
7</HEAD>
8<style>
9A:link {text-decoration:none}
10A:vlink {text-decoration:none}
11</style>
12
13<BODY BGCOLOR="#FFFFFF"
14      topmargin="0" leftmargin="0" marginwidth="0" marginheight="0" 
15      text="#000000" link="#0033ff" vlink="#0033ff" alink="#0033ff">
16
17<?
18   include("/var/www/include/navigation.inc");
19   include("/var/www/include/utility.inc");
20?>
21<blockquote><font face="arial, helvetica, sans-serif">
22
23<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
24<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
25</TH><TH><A  Href="revlog.html">Full change log</A> 
26</TH></TR></TABLE><BR CLEAR=ALL>
27
28<center><h1>
29<HR noshade width="75%" size="2" align="center">
30EXPGUI Wish List<BR>
31New Features Completed, In Progress, Planned, or Requested
32<HR noshade width="75%" size="2" align="center">
33</h1></center>
34<P>
35This page describes recent features added to EXPGUI or that are being
36considered for addition.
37See the <A HREF="expgui.html">EXPGUI documentation</A> for a description of
38the current features and see <A HREF="revlog.html">the EXPGUI Revision log</A>
39for a complete list of all changes for the source files.
40
41<H2>Requested EXPGUI improvements 2001-</H2><DL>
42The suggested improvements obtained from EXPGUI users are listed here.
43Prioritization is mine, with input from users.
44Additional suggestions and input on priorities are welcome; send them to
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</UL><h4>
126Low
127Priority</h4><UL>
128
129<LI> "save as" for DISAGL output
130<font color=red>(done)</font>
131
132<LI> instrument parameter file editor
133
134<LI> import all histogram parameters (e.g. bkg, profile, scale, ...)
135        from another .EXP file
136
137<LI> import from other .EXP:  Preferred orientation, Restraints, Constraints...
138
139<LI> export Le Bail reflection intensities to SHELX & EXPO formats
140
141<LI> log/graph parameter shifts vs cycle
142<font color=red>(done)</font>
143
144<LI> "wizard" that would lead new users through the steps of
145        setting up a refinement. This may be hard to do well, but ideas
146        are solicited.
147
148<LI> Label LIVEPLOT phase by phase name (req. Jan 2002)
149<font color=red>(done)</font>
150
151
152</UL><h4>
153Not Planned
154</h4><UL>
155
156<LI> Shelx style disagl output
157
158<LI> point & click GUI-Forplot
159
160<LI> save plot as metafile
161
162</UL>
163<hr>
164</DL>
165
166<H2>RECENT ADDITIONS TO EXPGUI</H2><DL>
167Additional features added to EXPGUI since mid-2000 are listed here,
168with an approximate date the features were added and the EXPGUI version
169where the feature was added. This list includes only the major changes.
170For a complete list of all changes for the source files
171see <A HREF="revlog.html">the EXPGUI Revision log</A>
172<P>
173
174<DT>Coordinate Import/Export
175<DD>Export formats can now be added at run-time by writing
176export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
177is now supported.
178<BR>
179Import from .xtl & .spf (PLATON) files. For
180.xtl import, automatically shift Origin 1 to origin 2.
181<BR>
182Better translation/checking of space group names on import. Space groups are
183better checked against spacegroup.ref in import_cif.tcl as was added
184to import_spf.tcl & import_xtl.tcl.
185(1/2002, 1.54)
186
187<DT>Support macromolecular phases.
188<DD>mm phases can be edited on phase panel & a mm constraints
189sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
190(1/2002, 1.54)
191
192<DT>ABSPLT
193<DD>Display absorption/reflectivity correction
194(new program).
195(1/2002, 1.54)
196
197<DT>BKGEDIT
198<DD>fit terms using linear least squares. Background
199functions 1-6 now are implemented. Colors/symbol size a little nicer.
200(1/2002, 1.54)
201
202<DT>LIVEPLOT
203<DD>Cycle through histograms with the "N" keyboard key.
204<BR>
205Optionally Label tickmarks by phase name & edit phase label on
206the edit tickmarks menu.
207<BR>
208Plots can now be exported to GRACE (aka xmgr) to
209produce publication-quality graphics. A similar
210feature for a Windows program,
211preferably a common and not overly expensive (at least for academic users),
212if one can be found that accepts ASCII command files.
213(1/2002, 1.54)
214
215<DT>LSTVIEW enhancements<DD>
216LSTVIEW can now be used to plot R-factors as a function of the
217cycle number. If the summary of shifts output option is on,
218the ratio of shifts to standard uncertainty can also be plotted.
219<BR>
220LSTVIEW can also delete some or all of the .LST file contents.
221<BR>
222Minor bugs were also corrected.
223(1/2002, 1.54)
224
225<DT>Bug fixes<DD>
226Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
227with old BLT versions; manual zoom reset; saveas error;
228(12/2001, 1.53)
229
230<DT>EXP info<DD>
231Display R-factors, etc. in .EXP file open dialog.
232(12/2001, 1.52)
233
234<DT>Histogram Flags<DD>
235Histogram flags can be set for all types of histograms.
236(11/2001, 1.51)
237
238<DT>Dummy Histograms<DD>
239Dummy histogram ranges can now be changed in the EXCLEDT routine.
240(11/2001, 1.50)
241
242<DT>
243Excluded region/Data limits editor
244<DD>
245Major rewrite to make compatible with Win-9x & add dummy histogram support
246(11/2001, 1.50)
247
248<DT>LIVEPLOT, BKGEDIT & EXCLEDT
249<DD>new features: manual zoom (z key) and cycle between histograms
250(n key)
251(11/2001, 1.50)
252
253<DT>Update archived file treatment<DD>
254Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
255of hexidecimal digits, as is now done in EXPEDT, GENLES,...
256Archived files can now be read directly in Windows & Unix.
257(10/2001, 1.49)
258
259<DT>Import coordinates from EXP files<DD>
260A .EXP or .Oxx file is selected (as well as a phase,
261if more than one is present) and the coordinates are imported into
262the current experiment file.
263(10/2001, 1.48)
264
265<DT>Web help<DD>
266Fix -NT & -2000 bug in bringing up web pages
267
268<DT>Dummy Histograms<DD>
269Dummy histograms are used to simulate powder diffraction patterns.
270It is now possible to set them up in EXPEDT using the "add histogram"
271button.
272(9/2001, 1.47)
273
274<DT>
275Histogram flags
276<DD>
277The use/do not use flag for histograms can now be set using a button
278on the histogram pane.
279(9/2001, 1.47)
280
281<DT>
282Excluded region/Data limits editor
283<DD>
284This allows the range of data to be included in the refinement
285to be selected graphically.
286(9/2001, 1.46)
287
288<DT>
289Adjustable screen font selection
290<DD>
291Font size can now be selected from a menu. Convenient, as well as
292perhaps improving on utility for folks with visual disabilities.
293The customization discussion in expgui_cfg.html
294now tells how to do override the default families & relative sizes.
295(9/2001, 1.46)
296
297<DT>
298Add Marquardt damping, LeBail damping to GUI
299<DD>
300These parameters are on "LS Controls" pane, along with
301the convergence parameter. The <a HREF="expgui1.html">documentation for this
302pane</A>
303has also been expanded
304to better explain what these options do. (7/2001, 1.44)
305
306<DT>
307Fixed background points (BKGEDIT)
308<DD>
309Fits a Chebeshev polynomial to a set of fixed points input by a user.
310If need be (not recommended, though) the background points
311can be input to GSAS as fixed background values. (7/2001, 1.44)
312<DT>
313"doc-less" install
314<DD>
315Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
316local system (6/2001, 1.43)
317
318<DT>
319Load archived files (Unix only)
320<DD>
321A convenient way to load archived versions of the .EXP file has been
322added to the EXPNAM command (4/2001, 1.42).
323
324<DT>
325Sort atoms to be added
326<DD>
327A convenient way to sort the atom list (4/2001, 1.42).
328
329<DT>
330WWW links
331<DD>
332Implemented context-sensitive help that brings up web pages
333from local storage. (10/2000, 1.38)
334
335<DT>
336Error reporting
337<DD>
338When an invalid entry is specified, (for example 1..0 is typed, instead
339of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
340flag the error. This only happens for entries on the main panes. For
341entries on modal dialogs (where there a "done" or "keep" button), these
342errors will be reported only when the button is pressed. (10/2000, 1.38)
343
344<DT>
345Import Atoms/Import Phase
346<DD>
347A CIF import routine is now available. (10/2000, 1.38)
348
349<DT>
350"Non-shell" version of EXPGUI
351<DD>
352EXPGUI has two functions, 1) to act as a "shell" that calls the
353various GSAS programs, and 2) to edit the .EXP file. For use with
354MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
355to turn off the "shell" features -- by calling EXPGUI with the argument
356-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
357This mode has not yet been tested. (10/2000, 1.36)
358
359<DT>
360NIST accessibility requirement
361<DD>
362NIST requires that all images in WWW pages have an ALT= tag included.
363This has been done on all the documentation HTML pages, despite the
364fact that (in this case) it adds no new content for anyone.
365
366<DT>
367Change space group/Import from file
368<DD>
369A mechanism where one can specify a new space group, cell,
370and reinput all atoms for the phase (to get site syms correct). One can
371keep the old atoms for the phase or replace them. It is possible
372to do this manually or with a file import capability.
373At present the only file type accepted is
374the .CEL format from PowderCell. New format filters can be "dropped" in
375place. (8/2000, 1.33)
376
377<DT>
378Import Atoms/Import Phase
379<DD>
380This appears on the add atoms & add phase dialogs and draws on the above.
381(8/2000, 1.33)
382
383<DT>
384Transform Atoms
385<DD>
386There is now a "xform atom(s)" button on the phase pane that
387can be used to transform coordinates,
388globally set the occupancy & Uiso and switch atoms between
389iso/aniso and erase selected groups of atoms
390(8/2000, 1.31)
391
392<DT>
393Delete phases
394<DD>
395Work around -- change phase flags on the histogram page (appears when 2+ phases
396present).
397(8/2000, 1.31)
398
399<DT>
400Spherical Harmonic (ODF) Preferred Orientation
401<DD>
402done
403(7/2000, 1.29)
404
405<DT>
406Define background types
407<DD>
408The pull-down background selection menu now shows the names of the
409background functions (7/2000, 1.29)
410
411
412</DL>
413<hr>
414<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
415<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
416</TH><TH><A  Href="revlog.html">Full change log</A>
417</TH></TR></TABLE>
418<a href="http://www.ncnr.nist.gov/staff/toby/">Brian Toby</a> (<a href="mailto:brian.toby@nist.gov">Brian.Toby@NIST.GOV</a>)
419<br>
420$Revision: 546 $ $Date: 2009-12-04 23:07:59 +0000 (Fri, 04 Dec 2009) $
421</blockquote>
422</body>
423</html>
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