source: trunk/doc/wishlist.html @ 525

Last change on this file since 525 was 525, checked in by toby, 11 years ago

# on 2002/01/22 21:11:44, toby did:
lots of additions
  • Property rcs:author set to toby
  • Property rcs:date set to 2002/01/22 21:11:44
  • Property rcs:lines set to +66 -12
  • Property rcs:rev set to 1.21
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
File size: 11.3 KB
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[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
148
[407]149</UL><h4>
150Not Planned
151</h4><UL>
152
153<LI> Shelx style disagl output
154
155<LI> point & click GUI-Forplot
156
157<LI> save plot as metafile
158
159</UL>
160<hr>
161</DL>
162
163<H2>RECENT ADDITIONS TO EXPGUI</H2><DL>
[438]164Additional features added to EXPGUI since mid-2000 are listed here,
[407]165with an approximate date the features were added and the EXPGUI version
[438]166where the feature was added. This list includes only the major changes.
[407]167For a complete list of all changes for the source files
168see <A HREF="revlog.html">the EXPGUI Revision log</A>
169<P>
[432]170
[525]171<DT>Coordinate Import/Export
172<DD>Export formats can now be added at run-time by writing
173export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files
174is now supported.
175(1/2002, 1.54)
176
177<DT>Support macromolecular phases.
178<DD>mm phases can be edited on phase panel & a mm constraints
179sub-panel has been added.
180(1/2002, 1.54)
181
182<DT>ABSPLT
183<DD>Display absorption/reflectivity correction
184(new program).
185(1/2002, 1.54)
186
187<DT>BKGEDIT
188<DD>fit terms using linear least squares. Background
189functions 1-6 now are implemented.
190(1/2002, 1.54)
191
192<DT>LIVEPLOT
193<DD>Cycle through histograms with the "N" keyboard key.
194<P>
195Plots can now be exported to GRACE (aka xmgr) to
196produce publication-quality graphics. A similar
197feature for a Windows program,
198preferably a common and not overly expensive (at least for academic users),
199if one can be found that accepts ASCII command files.
200(1/2002, 1.54)
201
202<DT>LSTVIEW enhancements<DD>
203LSTVIEW can now be used to plot R-factors as a function of the
204cycle number. If the summary of shifts output option is on,
205the ratio of shifts to standard uncertainty can also be plotted.
206LSTVIEW can also delete some or all of the .LST file contents.
207Minor bugs were also corrected.
208(1/2002, 1.54)
209
[519]210<DT>Bug fixes<DD>
211Put Edit Excluded Regions button back; Allow D as an element type; bkgedit
212with old BLT versions; manual zoom reset; saveas error;
[525]213(12/2001, 1.53)
[519]214
[525]215<DT>EXP info<DD>
[519]216Display R-factors, etc. in .EXP file open dialog.
217(12/2001, 1.52)
218
219<DT>Histogram Flags<DD>
[486]220Histogram flags can be set for all types of histograms.
221(11/2001, 1.51)
222
223<DT>Dummy Histograms<DD>
224Dummy histogram ranges can now be changed in the EXCLEDT routine.
225(11/2001, 1.50)
226
227<DT>
228Excluded region/Data limits editor
229<DD>
230Major rewrite to make compatible with Win-9x & add dummy histogram support
231(11/2001, 1.50)
232
233<DT>LIVEPLOT, BKGEDIT & EXCLEDT
234<DD>new features: manual zoom (z key) and cycle between histograms
235(n key)
236(11/2001, 1.50)
237
[465]238<DT>Update archived file treatment<DD>
239Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair
240of hexidecimal digits, as is now done in EXPEDT, GENLES,...
241Archived files can now be read directly in Windows & Unix.
242(10/2001, 1.49)
243
[455]244<DT>Import coordinates from EXP files<DD>
245A .EXP or .Oxx file is selected (as well as a phase,
246if more than one is present) and the coordinates are imported into
247the current experiment file.
248(10/2001, 1.48)
249
[486]250<DT>Web help<DD>
251Fix -NT & -2000 bug in bringing up web pages
252
[438]253<DT>Dummy Histograms<DD>
254Dummy histograms are used to simulate powder diffraction patterns.
255It is now possible to set them up in EXPEDT using the "add histogram"
256button.
[455]257(9/2001, 1.47)
[438]258
[241]259<DT>
[438]260Histogram flags
261<DD>
262The use/do not use flag for histograms can now be set using a button
263on the histogram pane.
[455]264(9/2001, 1.47)
[438]265
266<DT>
[432]267Excluded region/Data limits editor
268<DD>
[438]269This allows the range of data to be included in the refinement
270to be selected graphically.
[455]271(9/2001, 1.46)
[432]272
273<DT>
274Adjustable screen font selection
275<DD>
[438]276Font size can now be selected from a menu. Convenient, as well as
277perhaps improving on utility for folks with visual disabilities.
[432]278The customization discussion in expgui_cfg.html
279now tells how to do override the default families & relative sizes.
[455]280(9/2001, 1.46)
[432]281
282<DT>
[407]283Add Marquardt damping, LeBail damping to GUI
284<DD>
285These parameters are on "LS Controls" pane, along with
286the convergence parameter. The <a HREF="expgui1.html">documentation for this
287pane</A>
288has also been expanded
[455]289to better explain what these options do. (7/2001, 1.44)
[407]290
291<DT>
292Fixed background points (BKGEDIT)
293<DD>
294Fits a Chebeshev polynomial to a set of fixed points input by a user.
295If need be (not recommended, though) the background points
[455]296can be input to GSAS as fixed background values. (7/2001, 1.44)
[407]297<DT>
298"doc-less" install
299<DD>
300Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
[455]301local system (6/2001, 1.43)
[407]302
303<DT>
304Load archived files (Unix only)
305<DD>
306A convenient way to load archived versions of the .EXP file has been
[455]307added to the EXPNAM command (4/2001, 1.42).
[407]308
309<DT>
310Sort atoms to be added
311<DD>
[455]312A convenient way to sort the atom list (4/2001, 1.42).
[407]313
314<DT>
[345]315WWW links
316<DD>
317Implemented context-sensitive help that brings up web pages
[455]318from local storage. (10/2000, 1.38)
[345]319
320<DT>
[302]321Error reporting
322<DD>
323When an invalid entry is specified, (for example 1..0 is typed, instead
324of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to
325flag the error. This only happens for entries on the main panes. For
326entries on modal dialogs (where there a "done" or "keep" button), these
[455]327errors will be reported only when the button is pressed. (10/2000, 1.38)
[302]328
329<DT>
330Import Atoms/Import Phase
331<DD>
[455]332A CIF import routine is now available. (10/2000, 1.38)
[302]333
334<DT>
[308]335"Non-shell" version of EXPGUI
336<DD>
337EXPGUI has two functions, 1) to act as a "shell" that calls the
338various GSAS programs, and 2) to edit the .EXP file. For use with
339MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible
340to turn off the "shell" features -- by calling EXPGUI with the argument
341-noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1.
[455]342This mode has not yet been tested. (10/2000, 1.36)
[308]343
344<DT>
345NIST accessibility requirement
346<DD>
347NIST requires that all images in WWW pages have an ALT= tag included.
348This has been done on all the documentation HTML pages, despite the
349fact that (in this case) it adds no new content for anyone.
350
351<DT>
[407]352Change space group/Import from file
[271]353<DD>
354A mechanism where one can specify a new space group, cell,
355and reinput all atoms for the phase (to get site syms correct). One can
356keep the old atoms for the phase or replace them. It is possible
357to do this manually or with a file import capability.
358At present the only file type accepted is
359the .CEL format from PowderCell. New format filters can be "dropped" in
[455]360place. (8/2000, 1.33)
[271]361
362<DT>
363Import Atoms/Import Phase
364<DD>
[407]365This appears on the add atoms & add phase dialogs and draws on the above.
[455]366(8/2000, 1.33)
[271]367
368<DT>
[256]369Transform Atoms
370<DD>
371There is now a "xform atom(s)" button on the phase pane that
372can be used to transform coordinates,
373globally set the occupancy & Uiso and switch atoms between
374iso/aniso and erase selected groups of atoms
[455]375(8/2000, 1.31)
[256]376
377<DT>
[407]378Delete phases
[241]379<DD>
[407]380Work around -- change phase flags on the histogram page (appears when 2+ phases
381present).
[455]382(8/2000, 1.31)
[241]383
384<DT>
[407]385Spherical Harmonic (ODF) Preferred Orientation
[241]386<DD>
[407]387done
[455]388(7/2000, 1.29)
[241]389
[256]390<DT>
391Define background types
392<DD>
393The pull-down background selection menu now shows the names of the
[455]394background functions (7/2000, 1.29)
[241]395
396
[213]397</DL>
[407]398<hr>
399<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
400<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
[519]401</TH><TH><A  Href="revlog.html">Full change log</A>
[407]402</TH></TR></TABLE>
403<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]404<br>
405$Revision: 525 $ $Date: 2009-12-04 23:07:37 +0000 (Fri, 04 Dec 2009) $
[519]406</blockquote>
[213]407</body>
408</html>
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