source: trunk/doc/wishlist.html @ 613

Last change on this file since 613 was 613, checked in by toby, 11 years ago

# on 2002/07/18 20:21:34, toby did:
GSAS2CIF stuff

  • Property rcs:author set to toby
  • Property rcs:date set to 2002/07/18 20:21:34
  • Property rcs:lines set to +21 -3
  • Property rcs:rev set to 1.25
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
File size: 13.0 KB
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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
98
99<LI> Revisit GSAS2CIF to export results to CIF
100<font color=red>(done)</font>
101
102<LI> Show status information (R-factors & dates) from selected .EXP files & 
103.Oxx files
104<font color=red>(done)</font>
105
106<LI> Fourier Transform interface,
107perhaps with two parts: set up options for map computing and at some
108point later think about map viewing options.
109
110
111<LI> Rework coordinate export interface
112<font color=red>(done)</font>
113
114<LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker)
115<font color=red>(done)</font>
116
117<LI> Support dummy histograms in EXCLEDT
118<font color=red>(done)</font>
119
120
121<LI> Delete .LST flags in lstview (req. Dec 2001)
122<font color=red>(done)</font>
123
124<LI> Plot absorption corrections (req. Nov 2001)
125<font color=red>(done)</font>
126
127<LI> Show cursor position in Liveplot (req. Jan 2002)
128<font color=red>(done)</font>
129
130</UL><h4>
131Low
132Priority</h4><UL>
133
134<LI> "save as" for DISAGL output
135<font color=red>(done)</font>
136
137<LI> instrument parameter file editor
138
139<LI> import all histogram parameters (e.g. bkg, profile, scale, ...)
140        from another .EXP file
141
142<LI> import from other .EXP:  Preferred orientation, Restraints, Constraints...
143
144<LI> export Le Bail reflection intensities to SHELX & EXPO formats
145
146<LI> log/graph parameter shifts vs cycle
147<font color=red>(done)</font>
148
149<LI> "wizard" that would lead new users through the steps of
150        setting up a refinement. This may be hard to do well, but ideas
151        are solicited.
152
153<LI> Label LIVEPLOT phase by phase name (req. Jan 2002)
154<font color=red>(done)</font>
155
156<LI> Adding Profile constraints -- dummy out profile functions that are not present (7/2002)
157
158<LI> Update LSTVIEW plots with latest data (7/02)
159
160</UL><h4>
161Not Planned
162</h4><UL>
163
164<LI> Shelx style disagl output
165
166<LI> point & click GUI-Forplot
167
168<LI> save plot as metafile
169
170</UL>
171<hr>
172</DL>
173
174<H2>RECENT ADDITIONS TO EXPGUI</H2><DL>
175Additional features added to EXPGUI since mid-2000 are listed here,
176with an approximate date the features were added and the EXPGUI version
177where the feature was added. This list includes only the major changes.
178For a complete list of all changes for the source files
179see <A HREF="revlog.html">the EXPGUI Revision log</A>
180<P>
181<DT>
182<DD>
183
184<DT>GSAS2CIF & FillCIF
185<DD>The GSAS2CIF program has been rewritten and the FillCIF utility
186has been created to edit the new CIF templates. A new GSAS2CIF web
187page created to describe the process.
188(7/2002, 1.56)
189
190<DT>Profile Constraint bug fixes
191<DD>The cancel button is fixed & the continue button for new constraints
192works only when 1 or more terms are selected.
193(7/2002, 1.56)
194
195<DT>Show cursor position in LIVEPLOT
196<DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT
197(press "L" for live cursor).
198(2/2002, 1.55)
199
200<DT>Bug fixes
201<DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW
202(2/2002, 1.55)
203
204<DT>Absorption/Reflection Correction
205<DD>A new box has been added to the histogram pane to control
206the absorption parameters.
207(1/2002, 1.55)
208
209<DT>Coordinate Import/Export
210<DD>Export formats can now be added at run-time by writing
211export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
212is now supported.
213<BR>
214Import from .xtl & .spf (PLATON) files. For
215.xtl import, automatically shift Origin 1 to origin 2.
216<BR>
217Better translation/checking of space group names on import. Space groups are
218better checked against spacegroup.ref in import_cif.tcl as was added
219to import_spf.tcl & import_xtl.tcl.
220(1/2002, 1.54)
221
222<DT>Support macromolecular phases.
223<DD>mm phases can be edited on phase panel & a mm constraints
224sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
225(1/2002, 1.54)
226
227<DT>ABSPLT
228<DD>Display absorption/reflectivity correction
229(new program).
230(1/2002, 1.54)
231
232<DT>BKGEDIT
233<DD>fit terms using linear least squares. Background
234functions 1-6 now are implemented. Colors/symbol size a little nicer.
235(1/2002, 1.54)
236
237<DT>LIVEPLOT
238<DD>Cycle through histograms with the "N" keyboard key.
239<BR>
240Optionally Label tickmarks by phase name & edit phase label on
241the edit tickmarks menu.
242<BR>
243Plots can now be exported to GRACE (aka xmgr) to
244produce publication-quality graphics. A similar
245feature for a Windows program,
246preferably a common and not overly expensive (at least for academic users),
247if one can be found that accepts ASCII command files.
248(1/2002, 1.54)
249
250<DT>LSTVIEW enhancements<DD>
251LSTVIEW can now be used to plot R-factors as a function of the
252cycle number. If the summary of shifts output option is on,
253the ratio of shifts to standard uncertainty can also be plotted.
254<BR>
255LSTVIEW can also delete some or all of the .LST file contents.
256<BR>
257Minor bugs were also corrected.
258(1/2002, 1.54)
259
260<DT>Bug fixes<DD>
261Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
262with old BLT versions; manual zoom reset; saveas error;
263(12/2001, 1.53)
264
265<DT>EXP info<DD>
266Display R-factors, etc. in .EXP file open dialog.
267(12/2001, 1.52)
268
269<DT>Histogram Flags<DD>
270Histogram flags can be set for all types of histograms.
271(11/2001, 1.51)
272
273<DT>Dummy Histograms<DD>
274Dummy histogram ranges can now be changed in the EXCLEDT routine.
275(11/2001, 1.50)
276
277<DT>
278Excluded region/Data limits editor
279<DD>
280Major rewrite to make compatible with Win-9x & add dummy histogram support
281(11/2001, 1.50)
282
283<DT>LIVEPLOT, BKGEDIT & EXCLEDT
284<DD>new features: manual zoom (z key) and cycle between histograms
285(n key)
286(11/2001, 1.50)
287
288<DT>Update archived file treatment<DD>
289Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
290of hexidecimal digits, as is now done in EXPEDT, GENLES,...
291Archived files can now be read directly in Windows & Unix.
292(10/2001, 1.49)
293
294<DT>Import coordinates from EXP files<DD>
295A .EXP or .Oxx file is selected (as well as a phase,
296if more than one is present) and the coordinates are imported into
297the current experiment file.
298(10/2001, 1.48)
299
300<DT>Web help<DD>
301Fix -NT & -2000 bug in bringing up web pages
302
303<DT>Dummy Histograms<DD>
304Dummy histograms are used to simulate powder diffraction patterns.
305It is now possible to set them up in EXPEDT using the "add histogram"
306button.
307(9/2001, 1.47)
308
309<DT>
310Histogram flags
311<DD>
312The use/do not use flag for histograms can now be set using a button
313on the histogram pane.
314(9/2001, 1.47)
315
316<DT>
317Excluded region/Data limits editor
318<DD>
319This allows the range of data to be included in the refinement
320to be selected graphically.
321(9/2001, 1.46)
322
323<DT>
324Adjustable screen font selection
325<DD>
326Font size can now be selected from a menu. Convenient, as well as
327perhaps improving on utility for folks with visual disabilities.
328The customization discussion in expgui_cfg.html
329now tells how to do override the default families & relative sizes.
330(9/2001, 1.46)
331
332<DT>
333Add Marquardt damping, LeBail damping to GUI
334<DD>
335These parameters are on "LS Controls" pane, along with
336the convergence parameter. The <a HREF="expgui1.html">documentation for this
337pane</A>
338has also been expanded
339to better explain what these options do. (7/2001, 1.44)
340
341<DT>
342Fixed background points (BKGEDIT)
343<DD>
344Fits a Chebeshev polynomial to a set of fixed points input by a user.
345If need be (not recommended, though) the background points
346can be input to GSAS as fixed background values. (7/2001, 1.44)
347<DT>
348"doc-less" install
349<DD>
350Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
351local system (6/2001, 1.43)
352
353<DT>
354Load archived files (Unix only)
355<DD>
356A convenient way to load archived versions of the .EXP file has been
357added to the EXPNAM command (4/2001, 1.42).
358
359<DT>
360Sort atoms to be added
361<DD>
362A convenient way to sort the atom list (4/2001, 1.42).
363
364<DT>
365WWW links
366<DD>
367Implemented context-sensitive help that brings up web pages
368from local storage. (10/2000, 1.38)
369
370<DT>
371Error reporting
372<DD>
373When an invalid entry is specified, (for example 1..0 is typed, instead
374of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
375flag the error. This only happens for entries on the main panes. For
376entries on modal dialogs (where there a "done" or "keep" button), these
377errors will be reported only when the button is pressed. (10/2000, 1.38)
378
379<DT>
380Import Atoms/Import Phase
381<DD>
382A CIF import routine is now available. (10/2000, 1.38)
383
384<DT>
385"Non-shell" version of EXPGUI
386<DD>
387EXPGUI has two functions, 1) to act as a "shell" that calls the
388various GSAS programs, and 2) to edit the .EXP file. For use with
389MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
390to turn off the "shell" features -- by calling EXPGUI with the argument
391-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
392This mode has not yet been tested. (10/2000, 1.36)
393
394<DT>
395NIST accessibility requirement
396<DD>
397NIST requires that all images in WWW pages have an ALT= tag included.
398This has been done on all the documentation HTML pages, despite the
399fact that (in this case) it adds no new content for anyone.
400
401<DT>
402Change space group/Import from file
403<DD>
404A mechanism where one can specify a new space group, cell,
405and reinput all atoms for the phase (to get site syms correct). One can
406keep the old atoms for the phase or replace them. It is possible
407to do this manually or with a file import capability.
408At present the only file type accepted is
409the .CEL format from PowderCell. New format filters can be "dropped" in
410place. (8/2000, 1.33)
411
412<DT>
413Import Atoms/Import Phase
414<DD>
415This appears on the add atoms & add phase dialogs and draws on the above.
416(8/2000, 1.33)
417
418<DT>
419Transform Atoms
420<DD>
421There is now a "xform atom(s)" button on the phase pane that
422can be used to transform coordinates,
423globally set the occupancy & Uiso and switch atoms between
424iso/aniso and erase selected groups of atoms
425(8/2000, 1.31)
426
427<DT>
428Delete phases
429<DD>
430Work around -- change phase flags on the histogram page (appears when 2+ phases
431present).
432(8/2000, 1.31)
433
434<DT>
435Spherical Harmonic (ODF) Preferred Orientation
436<DD>
437done
438(7/2000, 1.29)
439
440<DT>
441Define background types
442<DD>
443The pull-down background selection menu now shows the names of the
444background functions (7/2000, 1.29)
445
446
447</DL>
448<hr>
449<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
450<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
451</TH><TH><A  Href="revlog.html">Full change log</A>
452</TH></TR></TABLE>
453
454<P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR>
455<font size=-1><? lastmod(); ?> </font>
456<br>
457$Revision: 613 $ $Date: 2009-12-04 23:09:06 +0000 (Fri, 04 Dec 2009) $
458</blockquote>
459</body>
460</html>
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