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

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

In Progress

Change space group
I plan to have 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 will be possible to do this manually or with file import capabilities. File formats to be considered are: the .CEL format from PowderCell and CIF. Probably not SHELX.
Import Atoms
This will appear on the add atoms dialog and will draw on the above.

Perhaps someday

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. 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.

Brand New

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: 256 $ $Date: 2009-12-04 23:03:01 +0000 (Fri, 04 Dec 2009) $