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.
FINALPLOT is the program I use for
publication-quality "Rietveld plot" graphics.
Not yet ready for "prime time" -- fixup for distribution.
"save as" for DISAGL output
Rather than only saving as .DIS have a button to bring
up a "save as" box.
Excluded region editor
This would make most sense to do graphically, somehow
Import coordinates from a different .EXP file
This can be done using GSAS2CIF and then import from CIF, but
perhaps I can create a more simple way to do this.
Redo screen font selection and customization
Larger fonts improve the appearance with only a minor
cost in size. The customization discussion in expgui_cfg.html
now shows how to do this, but it could be made quite a bit cleaner.
To be considered
A CIF data import filter
This will require some attention to creating/editing
instrument parameter files,
as well as choosing data from the "right" loop_.
Export to Platon
The platon viewer runs in UNIX and Windows
(http://www.ccp14.ac.uk/tutorial/platon/). It would be nice to be able to
export in the correct format and perhaps even fork the viewer.
Recommended by Lachlan Cranswick.
Original URL: http://www.cryst.chem.uu.nl/platon/ &
Interface for Fourier routines
Perhaps with two parts: map compute set up options and viewing options.
Guide for new users
Lachlan suggests a "Wizard" but perhaps a set of introductory
web pages might be more tractable.
Requested EXPGUI improvements
The suggested improvements obtained from EXPGUI users are listed here.
(Note that some are also listed above). Prioritization is mine, with
some external input.
Additional suggestions and input on priorities is welcome, send it to
- graphical excluded region editing
- Fixed background editor; fit a Chebeschev polynomial to
selected background points
- import coordinates from EXP file
- Liveplot: look for a valid histogram on startup
- support new refinement control options (convergence...)
- support histogram flags
- Add GUI support for bond-distance soft constraints
- "finalplot" program for publication-quality output
- Import diffraction data from CIFs (& revisit CIF exporting)
- Fourier Transform interface
- Rework coordinate export interface, support more formats
(example Platon, CrystalMaker)
- "wizard" that would lead new users through the steps of
setting up a refinement.
- instrument parameter file editor
- import all histogram parameters (e.g. bkg, profile, scale, ...)
from another .EXP file
- import from other .EXP: Preferred orientation, Restraints, Constraints
- log/graph parameters vs cycle
- Shelx style disagl output
- point & click GUI-Forplot
- save plot as metafile
RECENT ADDITIONS TO EXPGUI
Additional features added to EXPGUI in the last year or so are listed here,
with an approximate date the features were added and the EXPGUI version
where the feature was added. This list is far from complete.
For a complete list of all changes for the source files
see the EXPGUI Revision log
Add Marquardt damping, LeBail damping to GUI
These parameters are on "LS Controls" pane, along with
the convergence parameter. The documentation for this
has also been expanded
to better explain what these options do. (7/01, 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. (7/01, 1.44)
Allow doc web pages to be read from www.ncnr.nist.gov, if not present on
local system (6/01, 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 (4/01, 1.42).
Sort atoms to be added
A convenient way to sort the atom list (4/01, 1.42).
Implemented context-sensitive help that brings up web pages
from local storage. (10/00, 1.38)
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. (10/00, 1.38)
Import Atoms/Import Phase
A CIF import routine is now available. (10/00, 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. (10/00, 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. (8/00, 1.33)
Import Atoms/Import Phase
This appears on the add atoms & add phase dialogs and draws on the above.
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
Work around -- change phase flags on the histogram page (appears when 2+ phases
Spherical Harmonic (ODF) Preferred Orientation
Define background types
The pull-down background selection menu now shows the names of the
background functions (7/00, 1.29)
Brian Toby (Brian.Toby@NIST.GOV)
$Revision: 407 $ $Date: 2009-12-04 23:05:39 +0000 (Fri, 04 Dec 2009) $