[Objcryst-foxx] FOX new version

[Vincent Favre-N. <vi...@us...>]

	Hi all,

[Thanks to all who tested this new version this week. A few bugs have been 
removed, and the final release was updated yesterday]

FOX is a program for the ab initio structure determination from powder 
diffraction (neutrons, X-Ray). The crystal structure can be described as any 
combination of atoms, molecules or polyhedras, without any assumption about 
the connectivity of these units. Fox can make multi-pattern global 
optimizations, and automatically correct special positions.

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)
   * 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.
   * The Parallel Tempering algorithm has been tuned to yield a higher
     success ratio.
   * 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 min and max
     temperatures.
   * 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 speed improvement.
   * 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 & extracted pseud-single crystal
     intensities)
   * The program now forbids to check lattice or profile parameters
      for a global optimization.
	  
-BUG FIX:
   * under linux, the antibump cost function was not properly restored
     from an xml file (preventing merging of identical atoms)
   * Changing the spacegroup (and thus extinction rules) will now
     will re-generate the list of reflections for powder diffraction.
     Same if the lattice parameters or the wavelength has changed.
   * a number of minor bugfixes...

-- 
Vincent Favre-Nicolin
ESRF- Grenoble, France
tel: +33 (0)4 76 88 27 27
http://v.favrenicolin.free.fr