[Objcryst-foxx] Test version of Fox available

[Vincent Favre-N. <fa...@at...>]

	Hi all, and best wishes for this new year,

     A new version of Fox (1.1) is almost ready to go. Since I cannot fully 
test it especially under Windows, I have put a test version only available at:
	ftp://ftp.unige.ch/pub/soft/crystal/fox/test/

     This is only a test version, so do not spread this announcement. If 
everything is OK, I will make a release version (without debug messages) next 
tuesday or wednesday, unless there is something major wrong with this release.

     It would be nice if you could test this on different Windows versions (I 
only tested Windows NT4-SP4 under emulation). [I expect Win'95 (as well as 
NT4 ServPack1) still to crash when using the 3D crystal view]. Tell me if 
something goes seriously wrong, with the examples or any of your files 
(especially with the 3D view, or zooming in the powder pattern).

         Thanks

	Vincent

Changes:
#### 1.1 - 2002/01/7
NEW FEATURES
   * Now it is possible to import Z-matrices to build a molecule 
     structure (eg a Z-matrix file can be generated from a .pdb file
     using babel, and then imported into Fox). You still need to
     manually indicate free torsion bonds, though.
   * Added integrated R and RW factors as new cost functions (thus
     less sensitive to badly defined profiles). Unless you have *very*
     good profile parameters, I recommend using the integrated Rw as
     a cost function.
   * Now it is recommended to choose an "exponential" schedule for
     the amplitude, from 8 to .125, and a "smart" schedule for the
     temperature. This should be optimized for *all* experiments,
     so that users don't have to guess the right schedule nor the
     correct min and max values.
   * It is no longer necessary to validate all input by hitting the
     'return' key (which was *very* annoying)
   * Ability to zoom on the powder pattern graph, using the left button
     (double-click to unzoom)
   * Possibility to reduce the part of the displayed unit cell in 3D 
     view (use the popup menu with right-click)
   * Significant (I hope) speed improvement.
   * The Parallel Tempering algorithm has been tuned to yield a higher
     success ratio.
   * Possibility to used single-crystal data (eg extracted intensities)
     for crystal structure optimization (honest crystallographer's note:
     if you have high quality extracted intensities, try direct methods
     first...)
   * Added interface for 2theta zero/displacement/transparency
     parameters in a Powder Pattern object
   * Added an overall temperature factor (Biso) for each crystalline 
     phase in powder diffraction (also available in single crystal).
   * new examples for organic molecules (potassium tartrate and 
     cimetidine with powder or extracted pseudo-single crystal
     intensities)

-- 
Vincent Favre-Nicolin
http://v.favrenicolin.free.fr/