EXPGUI top Full change log

EXPGUI Wish List
New Features Completed, In Progress, Planned, or Requested

This page describes recent features added to EXPGUI or that are being considered for addition. See the EXPGUI documentation for a description of the current features and see the EXPGUI Revision log for a complete list of all changes for the source files.

Requested EXPGUI improvements

The suggested improvements obtained from EXPGUI users are listed here. Prioritization is based in part on input from users, from back when EXPGUI development was supported by NIST via ATP intramural program. At present EXPGUI development is progressing slowly, since the work is not funded.

In the list below, dates for requests are noted in parenthesis when known. Additional suggestions and input on priorities are welcome; send them to the author of EXPGUI, Brian.Toby@NIST.GOV

Requests, 2002-

  • Set up simple magnetic refinements (5/03)
  • Save window sizes & placement information (4/03)
  • Fix a coordinate for origin definition (4/03)
  • Change .gsas_config to gsas.config for Windows (3/03) (done, 5/03)
  • Warn to run POWPREF after adding phases, histograms, changing phase or histogram flags (profile?) (2/03) (done, 4/03)
  • Improve ability to add multibank histograms in one swell foop (2/03) (done, 8/03)
  • Export diffraction data to FOX (2/03) (done, 4/03)
  • Mac OS X support (1/03) (testing in progress, 11/03)
  • Support Fourier map export for FOX (1/03) (to appear as export option in FORPLOT)
  • Add support for WINUTILS (see http://prdownloads.sourceforge.net/tomasoft/ and http://sourceforge.net/project/showfiles.php?group_id=1616) as an alternative to WINEXEC (done, 9/04)
  • Adding Profile constraints -- dummy out profile functions that are not present (7/02)
  • Update LSTVIEW plots with latest refinements results (7/02)
  • Allow setting the "anisotropic broadening axis" for sfec, ptec,... (7/02)
  • Display Rwp in LSTVIEW & EXPGUI (7/02)
  • Allow setting up DISAGL controls; in particular flag for inclusion of Fourier peaks [EXPEDT: K D D F] (7/02)
  • Least Squares options: atom shift limits [enable/disable] (5/02)
  • Edit histogram weighting factors (5/02)
  • Least Squares options commonly needed for single crystal work (3/02)
    1. F - Change minimization function
    2. N n - Lower D-spacing limit
    3. R - Change the weight modification flag, Robust
    4. S n - Set a Lower I/SigI cut-off in RFN-F
    5. W n - Refinement weight option "n"
  • List single crystal histograms; useful options/parameters are: use/ignore flag, scale factor, damping & refinement flag (3/02)
  • Show cursor position in Liveplot (1/02) (done)
  • Label LIVEPLOT phase by phase name (1/02) (done)

Requests, 2001 and before

Highest Priority

  • graphical excluded region editing (done)
  • Fixed background editor; fit a Chebeschev polynomial to selected background points (done)
  • import coordinates from EXP files (done)
  • import coordinates from .xtl files (done)
  • import coordinates from Platon (.spf) files (done)
  • support the new archived .EXP files (.Oxx) (done)
  • Liveplot: look for a valid histogram on startup (done)
  • support new refinement control options (convergence...) (done)
  • support histogram flags (done)
  • Support macromolecular phases (done)

Medium Priority

  • support histogram flags for non-powder (single xtal & soft-constraint) histograms. (done)
  • Support dummy histograms for powder simulations (done)
  • Revisit GSAS2CIF to export results to CIF (done)
  • Show status information (R-factors & dates) from selected .EXP files & .Oxx files (done)
  • Rework coordinate export interface (done)
  • Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker) (done)
  • Support dummy histograms in EXCLEDT (done)
  • Plot absorption corrections (11/01) (done)
  • Delete .LST flags in lstview (12/01) (done)
  • Add GUI support for bond-distance soft constraints [a major project]
  • "finalplot" program for publication-quality output
  • Import diffraction data from CIFs
  • Fourier Transform interface, perhaps with two parts: set up options for map computing and at some point later think about map viewing options.

Low Priority

  • "save as" for DISAGL output (done)
  • log/graph parameter shifts vs cycle (done)
  • instrument parameter file editor (done, 5/03)
  • import all histogram parameters (e.g. bkg, profile, scale, ...) from another .EXP file
  • import from other .EXP: Preferred orientation, Restraints, Constraints...
  • export Le Bail reflection intensities to SHELX & EXPO formats
  • "wizard" that would lead new users through the steps of setting up a refinement. This may be hard to do well, but ideas are solicited.

Not Planned

  • Shelx style disagl output (done, see CIFSelect)
  • point & click GUI-Forplot
  • save plot as metafile


Additional features & fixes added to EXPGUI since mid-2000 are listed here, with an approximate date the features were added and the EXPGUI version where the feature was added. This list includes only the more significant changes. For a complete list of all changes for the source files see the EXPGUI Revision log.

New GSAS/EXPGUI packages have been created for all platforms using the new Tcl/Tk starkits. The installation instructions for Windows, SGI/Linux & Mac OS X have been extensively revised.
EXPGUI now can use the WINUTILS or WINEXEC package to run GSAS programs in a COMMAND.COM window on Windows-95/-98 and -ME. This was needed to update to a newer Tcl/Tk release that fixes a hang in -XP. Note that WINUTILS & WINEXEC are not used in -NT/-2000/-XP. Also, misc "package require" etc. to use Tcl/Tk Starkit (all platforms). (9/2004, 1.74)
Coordinate export to DRAWXTL
new export routine creates a .STR file for the very nice DRAWXTL visualization program. (9/2004, 1.74)
Coordinate export to CIF
new export routine creates a bare-bones CIF file with coordinates for a phase. (9/2004, 1.73)
Fix non-ASCII character bug
A bug was fixed that previously allowed EXPGUI to place non-ASCII characters into a .EXP file. GSAS could not read these files. This may not address every possible way this could happen (I was bit by this before, see note on v1.64), but should catch a lot more of these problems. (9/2004, 1.73)
zoom fixes for BLT2.4z
BLT 2.4z changes, yet again the binding for zooming; EXCLEDT & BKGEDIT were updated to address this. The best cure for this is probably to not use the mouse buttons for other purposes. (5/2004, 1.72)
LIVEPLOT ignore bad element attributes
if a bad color value, etc. was saved for liveplot, the program would not start; this has been fixed. (5/2004, 1.72)
Open Console
An "open console" command has been added to the help menu in EXPGUI, LSTVIEW, LIVEPLOT, BKGFIT, WIDPLT & ABSPLT to help with debugging (5/2004, 1.72)
Misc bug fixes (from Lachlan)
make sure initial alpha1:2 ratio is 0.5 not 0.0; fix INSTEDIT none button; save changes before BKGEDIT. (5/2004, 1.71)
Add (obs-calc)/sigma plotting to LIVEPLOT (4/2004, 1.71)
Fox export
Flag origin 2 space groups for FOX XML output (4/2004, 1.71)
Add ITYP line to instrument parameter file (4/2004, 1.71)
Scan plot zoom
The zoom region in LIVEPLOT, EXCLEDT & BKGEDIT can be moved around with the arrow keys (convenient!) (4/2004, 1.71)
Customization for OS X
On OS X, EXPGUI will set app & define icon for .EXP files (1/2004, 1.69)
CIF updates
Update CIF codes to use different indexing scheme for dictionaries (12/2003, 1.68)
reflection mark bug in excledt
Fix edit broken close button for edit reflection marks in excledt; remove unneeded phases from option list; implement reflection mark shortcuts [press 1 for phase 1,...] (12/2003, 1.65)
Fix "Chinese date bug"
Windows computers set to operate with Chinese inserted timezone reference into .EXP history record with chinese characters; this made .EXP file invalid within GSAS. The time zone is no longer recorded. (11/2003, 1.64)
Change "Use new name" for archived .EXP files
If you are reloading an archived .EXP file, you can copy it to be the latest version of the current .EXP file, or supply a new name. Previously, it saved the current file under a new name -- what was I thinking then? (11/2003, 1.64)
OS X compatible
This version of EXPGUI runs under Macintosh OS X(!) (11/2003, 1.64)
Add Multiple Histograms
This option allows two or more "banks" of data to be read in a single pass for use with multibank diffractometers (8/2003, 1.62)

Instrument parameter file editor
This is used to modify and create instrument parameter files (5/2003, 1.61)
Absorption correction big fix.
The problem where a change made by EXPGUI causes EXPEDT to garble the ABSCOR record has been located and fixed, finally. Thanks are due to detailed bug reports from 3 different people, so that this bug could be tracked down! (5/2003, 1.61)
Change .gsas_config to c:\gsas.config on windows
The name ~/.gsas_config makes sense in UNIX but is clumsy in Windows (5/2003, 1.61)
Liveplot now exports data to FOX and .CSV files (to produce publication quality graphics). (4/2003, 1.60)
Export to FOX
EXPGUI can now export coordinates & raw data to FOX (Free Objects for Xtallography, objcryst.sourceforge.net) via XML. (9/2002, 1.58) & (4/2003, 1.60)
TOF bug fixes, POWPREF nagging
The "add histogram", EXCLEDT and BKGEDIT sections were reworked to correct errors in handling TOF datasets. EXPGUI flags changes that would require POWPREF to be run before GENLES and warns if POWPREF is not run. (4/2003, 1.60)
The GSAS2CIF program has been rewritten, the FillCIF utility has been created to edit the new CIF templates and the new CIFSelect utility is provided to edit distance & angle publication flags. A new GSAS2CIF web page has been created to describe the process. (9/2002, 1.58)
Fix profile constraint bug
Profile constraints now must have a histogram & phase selected; defaults are used, where appropriate. (9/2002, 1.58)
Profile Constraint bug fixes
The cancel button is fixed & the continue button for new constraints works only when 1 or more terms are selected. (7/2002, 1.56)
Show cursor position in LIVEPLOT
Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT (press "L" for live cursor). (2/2002, 1.55)
Bug fixes
Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW (2/2002, 1.55)
Absorption/Reflection Correction
A new box has been added to the histogram pane to control the absorption parameters. (1/2002, 1.55)
Coordinate Import/Export
Export formats can now be added at run-time by writing export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files is now supported.
Import from .xtl & .spf (PLATON) files. For .xtl import, automatically shift Origin 1 to origin 2.
Better translation/checking of space group names on import. Space groups are better checked against spacegroup.ref in import_cif.tcl as was added to import_spf.tcl & import_xtl.tcl. (1/2002, 1.54)
Support macromolecular phases.
mm phases can be edited on phase panel & a mm constraints sub-panel has been added. Also add programs ramafit & gsas2pdb to menus. (1/2002, 1.54)
Display absorption/reflectivity correction (new program). (1/2002, 1.54)
fit terms using linear least squares. Background functions 1-6 now are implemented. Colors/symbol size a little nicer. (1/2002, 1.54)
Cycle through histograms with the "N" keyboard key.
Optionally Label tickmarks by phase name & edit phase label on the edit tickmarks menu.
Plots can now be exported to GRACE (aka xmgr) to produce publication-quality graphics. A similar feature for a Windows program, preferably a common and not overly expensive (at least for academic users), if one can be found that accepts ASCII command files. (1/2002, 1.54)
LSTVIEW enhancements
LSTVIEW can now be used to plot R-factors as a function of the cycle number. If the summary of shifts output option is on, the ratio of shifts to standard uncertainty can also be plotted.
LSTVIEW can also delete some or all of the .LST file contents.
Minor bugs were also corrected. (1/2002, 1.54)
Bug fixes
Put Edit Excluded Regions button back; Allow D as an element type; bkgedit with old BLT versions; manual zoom reset; saveas error; (12/2001, 1.53)
EXP info
Display R-factors, etc. in .EXP file open dialog. (12/2001, 1.52)
Histogram Flags
Histogram flags can be set for all types of histograms. (11/2001, 1.51)
Dummy Histograms
Dummy histogram ranges can now be changed in the EXCLEDT routine. (11/2001, 1.50)
Excluded region/Data limits editor
Major rewrite to make compatible with Win-9x & add dummy histogram support (11/2001, 1.50)
new features: manual zoom (z key) and cycle between histograms (n key) (11/2001, 1.50)
Update archived file treatment
Archived files are now saved as EXPNAM.Oxx where xx is a pair of hexidecimal digits, as is now done in EXPEDT, GENLES,... Archived files can now be read directly in Windows & Unix. (10/2001, 1.49)
Import coordinates from EXP files
A .EXP or .Oxx file is selected (as well as a phase, if more than one is present) and the coordinates are imported into the current experiment file. (10/2001, 1.48)
Web help
Fix -NT & -2000 bug in bringing up web pages
Dummy Histograms
Dummy histograms are used to simulate powder diffraction patterns. It is now possible to set them up in EXPEDT using the "add histogram" button. (9/2001, 1.47)
Histogram flags
The use/do not use flag for histograms can now be set using a button on the histogram pane. (9/2001, 1.47)
Excluded region/Data limits editor
This allows the range of data to be included in the refinement to be selected graphically. (9/2001, 1.46)
Adjustable screen font selection
Font size can now be selected from a menu. Convenient, as well as perhaps improving on utility for folks with visual disabilities. The customization discussion in expgui_cfg.html now tells how to do override the default families & relative sizes. (9/2001, 1.46)
Add Marquardt damping, LeBail damping to GUI
These parameters are on "LS Controls" pane, along with the convergence parameter. The documentation for this pane has also been expanded to better explain what these options do. (7/2001, 1.44)
Fixed background points (BKGEDIT)
Fits a Chebeshev polynomial to a set of fixed points input by a user. If need be (not recommended, though) the background points can be input to GSAS as fixed background values. (7/2001, 1.44)
"doc-less" install
Allow doc web pages to be read from www.ncnr.nist.gov, if not present on local system (6/2001, 1.43)
Load archived files (Unix only)
A convenient way to load archived versions of the .EXP file has been added to the EXPNAM command (4/2001, 1.42).
Sort atoms to be added
A convenient way to sort the atom list (4/2001, 1.42).
WWW links
Implemented context-sensitive help that brings up web pages from local storage. (10/2000, 1.38)
Error reporting
When an invalid entry is specified, (for example 1..0 is typed, instead of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to flag the error. This only happens for entries on the main panes. For entries on modal dialogs (where there a "done" or "keep" button), these errors will be reported only when the button is pressed. (10/2000, 1.38)
Import Atoms/Import Phase
A CIF import routine is now available. (10/2000, 1.38)
"Non-shell" version of EXPGUI
EXPGUI has two functions, 1) to act as a "shell" that calls the various GSAS programs, and 2) to edit the .EXP file. For use with MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible to turn off the "shell" features -- by calling EXPGUI with the argument -noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1. This mode has not yet been tested and is not expected to be needed due to the OS X release. (10/2000, 1.36)
NIST accessibility requirement
NIST requires that all images in WWW pages have an ALT= tag included. This has been done on all the documentation HTML pages, despite the fact that (in this case) it adds no new content for anyone.
Change space group/Import from file
A mechanism where one can specify a new space group, cell, and reinput all atoms for the phase (to get site syms correct). One can keep the old atoms for the phase or replace them. It is possible to do this manually or with a file import capability. At present the only file type accepted is the .CEL format from PowderCell. New format filters can be "dropped" in place. (8/2000, 1.33)
Import Atoms/Import Phase
This appears on the add atoms & add phase dialogs and draws on the above. (8/2000, 1.33)
Transform Atoms
There is now a "xform atom(s)" button on the phase pane that can be used to transform coordinates, globally set the occupancy & Uiso and switch atoms between iso/aniso and erase selected groups of atoms (8/2000, 1.31)
Delete phases
Work around -- change phase flags on the histogram page (appears when 2+ phases present). (8/2000, 1.31)
Spherical Harmonic (ODF) Preferred Orientation
done (7/2000, 1.29)
Define background types
The pull-down background selection menu now shows the names of the background functions (7/2000, 1.29)

EXPGUI top Full change log

Comments, corrections or questions: crystal@NIST.gov

$Revision: 819 $ $Date: 2009-12-04 23:12:35 +0000 (Fri, 04 Dec 2009) $