source: trunk/doc/wishlist.html @ 579

Last change on this file since 579 was 555, checked in by toby, 12 years ago

# on 2002/01/25 21:17:16, toby did:
add absorption box

  • Property rcs:author set to toby
  • Property rcs:date set to 2002/01/25 21:17:16
  • Property rcs:lines set to +6 -1
  • Property rcs:rev set to 1.23
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
File size: 12.0 KB
RevLine 
[213]1<html>
2<head>
3   <META NAME="Author" CONTENT="Brian H. Toby">
4   <title>EXPGUI Wish List</title>
[519]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>
[213]12
[519]13<BODY BGCOLOR="#FFFFFF"
14      topmargin="0" leftmargin="0" marginwidth="0" marginheight="0" 
15      text="#000000" link="#0033ff" vlink="#0033ff" alink="#0033ff">
[213]16
[519]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
[407]23<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
24<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
[519]25</TH><TH><A  Href="revlog.html">Full change log</A> 
[407]26</TH></TR></TABLE><BR CLEAR=ALL>
27
[213]28<center><h1>
[519]29<HR noshade width="75%" size="2" align="center">
[213]30EXPGUI Wish List<BR>
[407]31New Features Completed, In Progress, Planned, or Requested
[519]32<HR noshade width="75%" size="2" align="center">
[213]33</h1></center>
34<P>
[407]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.
[213]40
[438]41<H2>Requested EXPGUI improvements 2001-</H2><DL>
[407]42The suggested improvements obtained from EXPGUI users are listed here.
[438]43Prioritization is mine, with input from users.
44Additional suggestions and input on priorities are welcome; send them to
[407]45<a href="mailto:brian.toby@nist.gov?subject=EXPGUI suggestions">Brian.Toby@NIST.GOV</a>
46<H4>
47Highest
48Priority</h4><UL>
[241]49
[407]50<LI> graphical excluded region editing
[432]51<font color=red>(done)</font>
[407]52
53<LI> Fixed background editor; fit a Chebeschev polynomial to
54        selected background points
55<font color=red>(done)</font>
56
[455]57<LI> import coordinates from EXP files
58<font color=red>(done)</font>
[407]59
[455]60<LI> import coordinates from .xtl files
[525]61<font color=red>(done)</font>
[455]62
[525]63<LI> import coordinates from Platon (.spf) files
64<font color=red>(done)</font>
65
[432]66<LI> support the new archived .EXP files (.Oxx)
[465]67<font color=red>(done)</font>
[432]68
[407]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
[438]76<font color=red>(done)</font>
[407]77
[519]78<LI> Support macromolecular phases
[525]79<font color=red>(done)</font>
[519]80
[407]81</UL><h4>
82Medium
83Priority</h4><UL>
84
[525]85<LI> support histogram flags for non-powder
86(single xtal & soft-constraint) histograms.
[486]87<font color=red>(done)</font>
88
[407]89<LI> Add GUI support for bond-distance soft constraints
[438]90[a major project]
[407]91
[438]92<LI> Support dummy histograms for powder simulations
93<font color=red>(done)</font>
94
[407]95<LI> "finalplot" program for publication-quality output
96
[438]97<LI> Import diffraction data from CIFs (& revisit CIF exporting)
98[a major project]
[407]99
[496]100<LI> Show status information (R-factors & dates) from selected .EXP files & 
101.Oxx files
102<font color=red>(done)</font>
103
[438]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.
[407]107
[438]108
[525]109<LI> Rework coordinate export interface
110<font color=red>(done)</font>
[407]111
[525]112<LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker)
113<font color=red>(done)</font>
114
[438]115<LI> Support dummy histograms in EXCLEDT
[486]116<font color=red>(done)</font>
[432]117
[525]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
[407]125</UL><h4>
126Low
127Priority</h4><UL>
128
[438]129<LI> "save as" for DISAGL output
[486]130<font color=red>(done)</font>
[407]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
[525]137<LI> import from other .EXP:  Preferred orientation, Restraints, Constraints...
[407]138
[525]139<LI> export Le Bail reflection intensities to SHELX & EXPO formats
[407]140
[525]141<LI> log/graph parameter shifts vs cycle
142<font color=red>(done)</font>
143
[438]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
[546]148<LI> Label LIVEPLOT phase by phase name (req. Jan 2002)
149<font color=red>(done)</font>
[438]150
[546]151
[407]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>
[438]167Additional features added to EXPGUI since mid-2000 are listed here,
[407]168with an approximate date the features were added and the EXPGUI version
[438]169where the feature was added. This list includes only the major changes.
[407]170For a complete list of all changes for the source files
171see <A HREF="revlog.html">the EXPGUI Revision log</A>
172<P>
[432]173
[555]174<DT>Absorption/Reflection Correction
175<DD>A new box has been added to the histogram pane to control
176the absorption parameters.
177(1/2002, 1.55)
178
[525]179<DT>Coordinate Import/Export
180<DD>Export formats can now be added at run-time by writing
181export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
[546]182is now supported.
183<BR>
184Import from .xtl & .spf (PLATON) files. For
185.xtl import, automatically shift Origin 1 to origin 2.
186<BR>
187Better translation/checking of space group names on import. Space groups are
188better checked against spacegroup.ref in import_cif.tcl as was added
189to import_spf.tcl & import_xtl.tcl.
[525]190(1/2002, 1.54)
191
192<DT>Support macromolecular phases.
193<DD>mm phases can be edited on phase panel & a mm constraints
[546]194sub-panel has been added. Also add programs ramafit & gsas2pdb to menus.
[525]195(1/2002, 1.54)
196
197<DT>ABSPLT
198<DD>Display absorption/reflectivity correction
199(new program).
200(1/2002, 1.54)
201
202<DT>BKGEDIT
203<DD>fit terms using linear least squares. Background
[546]204functions 1-6 now are implemented. Colors/symbol size a little nicer.
[525]205(1/2002, 1.54)
206
207<DT>LIVEPLOT
208<DD>Cycle through histograms with the "N" keyboard key.
[546]209<BR>
210Optionally Label tickmarks by phase name & edit phase label on
211the edit tickmarks menu.
212<BR>
[525]213Plots can now be exported to GRACE (aka xmgr) to
214produce publication-quality graphics. A similar
215feature for a Windows program,
216preferably a common and not overly expensive (at least for academic users),
217if one can be found that accepts ASCII command files.
218(1/2002, 1.54)
219
220<DT>LSTVIEW enhancements<DD>
221LSTVIEW can now be used to plot R-factors as a function of the
222cycle number. If the summary of shifts output option is on,
223the ratio of shifts to standard uncertainty can also be plotted.
[546]224<BR>
[525]225LSTVIEW can also delete some or all of the .LST file contents.
[546]226<BR>
[525]227Minor bugs were also corrected.
228(1/2002, 1.54)
229
[519]230<DT>Bug fixes<DD>
231Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
232with old BLT versions; manual zoom reset; saveas error;
[525]233(12/2001, 1.53)
[519]234
[525]235<DT>EXP info<DD>
[519]236Display R-factors, etc. in .EXP file open dialog.
237(12/2001, 1.52)
238
239<DT>Histogram Flags<DD>
[486]240Histogram flags can be set for all types of histograms.
241(11/2001, 1.51)
242
243<DT>Dummy Histograms<DD>
244Dummy histogram ranges can now be changed in the EXCLEDT routine.
245(11/2001, 1.50)
246
247<DT>
248Excluded region/Data limits editor
249<DD>
250Major rewrite to make compatible with Win-9x & add dummy histogram support
251(11/2001, 1.50)
252
253<DT>LIVEPLOT, BKGEDIT & EXCLEDT
254<DD>new features: manual zoom (z key) and cycle between histograms
255(n key)
256(11/2001, 1.50)
257
[465]258<DT>Update archived file treatment<DD>
259Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
260of hexidecimal digits, as is now done in EXPEDT, GENLES,...
261Archived files can now be read directly in Windows & Unix.
262(10/2001, 1.49)
263
[455]264<DT>Import coordinates from EXP files<DD>
265A .EXP or .Oxx file is selected (as well as a phase,
266if more than one is present) and the coordinates are imported into
267the current experiment file.
268(10/2001, 1.48)
269
[486]270<DT>Web help<DD>
271Fix -NT & -2000 bug in bringing up web pages
272
[438]273<DT>Dummy Histograms<DD>
274Dummy histograms are used to simulate powder diffraction patterns.
275It is now possible to set them up in EXPEDT using the "add histogram"
276button.
[455]277(9/2001, 1.47)
[438]278
[241]279<DT>
[438]280Histogram flags
281<DD>
282The use/do not use flag for histograms can now be set using a button
283on the histogram pane.
[455]284(9/2001, 1.47)
[438]285
286<DT>
[432]287Excluded region/Data limits editor
288<DD>
[438]289This allows the range of data to be included in the refinement
290to be selected graphically.
[455]291(9/2001, 1.46)
[432]292
293<DT>
294Adjustable screen font selection
295<DD>
[438]296Font size can now be selected from a menu. Convenient, as well as
297perhaps improving on utility for folks with visual disabilities.
[432]298The customization discussion in expgui_cfg.html
299now tells how to do override the default families & relative sizes.
[455]300(9/2001, 1.46)
[432]301
302<DT>
[407]303Add Marquardt damping, LeBail damping to GUI
304<DD>
305These parameters are on "LS Controls" pane, along with
306the convergence parameter. The <a HREF="expgui1.html">documentation for this
307pane</A>
308has also been expanded
[455]309to better explain what these options do. (7/2001, 1.44)
[407]310
311<DT>
312Fixed background points (BKGEDIT)
313<DD>
314Fits a Chebeshev polynomial to a set of fixed points input by a user.
315If need be (not recommended, though) the background points
[455]316can be input to GSAS as fixed background values. (7/2001, 1.44)
[407]317<DT>
318"doc-less" install
319<DD>
320Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
[455]321local system (6/2001, 1.43)
[407]322
323<DT>
324Load archived files (Unix only)
325<DD>
326A convenient way to load archived versions of the .EXP file has been
[455]327added to the EXPNAM command (4/2001, 1.42).
[407]328
329<DT>
330Sort atoms to be added
331<DD>
[455]332A convenient way to sort the atom list (4/2001, 1.42).
[407]333
334<DT>
[345]335WWW links
336<DD>
337Implemented context-sensitive help that brings up web pages
[455]338from local storage. (10/2000, 1.38)
[345]339
340<DT>
[302]341Error reporting
342<DD>
343When an invalid entry is specified, (for example 1..0 is typed, instead
344of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
345flag the error. This only happens for entries on the main panes. For
346entries on modal dialogs (where there a "done" or "keep" button), these
[455]347errors will be reported only when the button is pressed. (10/2000, 1.38)
[302]348
349<DT>
350Import Atoms/Import Phase
351<DD>
[455]352A CIF import routine is now available. (10/2000, 1.38)
[302]353
354<DT>
[308]355"Non-shell" version of EXPGUI
356<DD>
357EXPGUI has two functions, 1) to act as a "shell" that calls the
358various GSAS programs, and 2) to edit the .EXP file. For use with
359MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
360to turn off the "shell" features -- by calling EXPGUI with the argument
361-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
[455]362This mode has not yet been tested. (10/2000, 1.36)
[308]363
364<DT>
365NIST accessibility requirement
366<DD>
367NIST requires that all images in WWW pages have an ALT= tag included.
368This has been done on all the documentation HTML pages, despite the
369fact that (in this case) it adds no new content for anyone.
370
371<DT>
[407]372Change space group/Import from file
[271]373<DD>
374A mechanism where one can specify a new space group, cell,
375and reinput all atoms for the phase (to get site syms correct). One can
376keep the old atoms for the phase or replace them. It is possible
377to do this manually or with a file import capability.
378At present the only file type accepted is
379the .CEL format from PowderCell. New format filters can be "dropped" in
[455]380place. (8/2000, 1.33)
[271]381
382<DT>
383Import Atoms/Import Phase
384<DD>
[407]385This appears on the add atoms & add phase dialogs and draws on the above.
[455]386(8/2000, 1.33)
[271]387
388<DT>
[256]389Transform Atoms
390<DD>
391There is now a "xform atom(s)" button on the phase pane that
392can be used to transform coordinates,
393globally set the occupancy & Uiso and switch atoms between
394iso/aniso and erase selected groups of atoms
[455]395(8/2000, 1.31)
[256]396
397<DT>
[407]398Delete phases
[241]399<DD>
[407]400Work around -- change phase flags on the histogram page (appears when 2+ phases
401present).
[455]402(8/2000, 1.31)
[241]403
404<DT>
[407]405Spherical Harmonic (ODF) Preferred Orientation
[241]406<DD>
[407]407done
[455]408(7/2000, 1.29)
[241]409
[256]410<DT>
411Define background types
412<DD>
413The pull-down background selection menu now shows the names of the
[455]414background functions (7/2000, 1.29)
[241]415
416
[213]417</DL>
[407]418<hr>
419<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
420<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
[519]421</TH><TH><A  Href="revlog.html">Full change log</A>
[407]422</TH></TR></TABLE>
423<a href="http://www.ncnr.nist.gov/staff/toby/">Brian Toby</a> (<a href="mailto:brian.toby@nist.gov">Brian.Toby@NIST.GOV</a>)
[213]424<br>
425$Revision: 555 $ $Date: 2009-12-04 23:08:08 +0000 (Fri, 04 Dec 2009) $
[519]426</blockquote>
[213]427</body>
428</html>
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