See the EXPGUI documentation for a description of the current features.

In Progress

WWW links

Implement context-sensitive help that brings up web pages from local storage (or a web-site?).

Perhaps someday

Excluded region editor

This would make most sense to do graphically, somehow involving liveplot.

Sort atoms to be added

A convenient way to sort the atom list

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_.

Fixed background

I do not like fixed background use, but agree that fixed points are useful for starting a fit. I would like to have a routine that fits a Chebeshev polynomial to a set of fixed points input by a user.

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.

Brand New

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.

Import Atoms/Import Phase

A CIF import routine is now available

Change phase pane color

The beige color of the bottom box on the phase pane is too similar to the yellow color of the refinement flag. This color is now a variable [expgui(bkgcolor1)]. The default value, #fdf, is a light violet that will probably drive some folks nuts. It can be customized.

"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.

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

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.

Import Atoms/Import Phase

This appears on the add atoms & add phase dialogs and draws on the above.

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

Spherical Harmonic (ODF) Preferred Orientation

done

Delete phases

Instead -- change phase flags on the histogram page (appears when 2+ phases present).

Define background types

The pull-down background selection menu now shows the names of the background functions

Brian Toby (Brian.Toby@NIST.GOV)
$Revision: 317 $ $Date: 2009-12-04 23:04:02 +0000 (Fri, 04 Dec 2009) $