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.

Planned

finalplot

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.

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.

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/ & source: ftp://xraysoft.chem.uu.nl/pub/

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 Brian.Toby@NIST.GOV

Highest Priority

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

Medium Priority

• 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)
• Support dummy histograms for powder simulations

Low Priority

• "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

Not Planned

• Shelx style disagl output
• point & click GUI-Forplot
• save plot as metafile

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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

Excluded region/Data limits editor

This allows regions to be selected graphically. (9/05, 1.46)

Adjustable screen font selection

Font size can now be selected from a menu. The customization discussion in expgui_cfg.html now tells how to do override the default families & relative sizes. (9/05, 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. (7/01, 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)

"doc-less" install

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).

WWW links

Implemented context-sensitive help that brings up web pages from local storage. (10/00, 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. (10/00, 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. (8/00, 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 (8/00, 1.31)

Delete phases

Work around -- change phase flags on the histogram page (appears when 2+ phases present). (8/00, 1.31)

Spherical Harmonic (ODF) Preferred Orientation

done (7/00, 1.29)

Define background types

The pull-down background selection menu now shows the names of the background functions (7/00, 1.29)