Dear all,
A new version of Fox is available ! Among the most important changes:
- rigid groups of atoms will now be kept rigid during least squares optimisation
- triclinic indexing now works
You can download the new version from:
http://objcryst.sourceforge.net/Fox/Download
The full Changelog is available at http://vincefn.net/Fox/Changelog
- the last changes are listed below.
As always, please report any issue with this new version.
Vincent
#### 1.9.0.1 - November 2009 (Revision #1204)
NEW FEATURES
* Add automatic least-squares refinement of the structure during a
global optimization run
* Take into account rigid groups during least-squares refinement
* Working triclinic indexing
* Allow manual adding of peaks for indexing without a peak search
* Add manual least-squares refinement of the structure in the global
optimization run/stop menu
* Better import of CIF files, using either the Hall symbol or the
symmetry_equiv_pos_as_xyz fields to avoid ambiguous space group
* Enable auto-generation of powder patterns from a CIF file for both
X-ray and neutron radiation
* When importing powder pattern CIF files, recognize both
_pd_proc_2theta_range_XXX and _pd_meas_2theta_range_XXX
BUG FIXES
* Avoid deadlock (freezing fox) when using the 3D crystal view or
the powder pattern graph
* Correct molecule rotation quaternion when using least squares
* Correct log(likelihood) calculation using integrated intensities
(could cause invalid Chi^2 values when used without gui)
* Correct Fullprof export when 3 or more independent atoms are overlapping
* Work around visual c++ compilation bug during Fullprof export,
that would output U U U instead of U V W parameters
* Updated cctbx (and boost) version - fixes compilation with gcc 4.4
* Enable importing Fenske-Hall zmatrices file both for human-written
files (with whitespace between fields), and for strictly formatted
files (sometimes without any space between fields)
* Avoid giving up when encountering parameters with the same name,
notably for least squares refinements
--
Vincent Favre-Nicolin - http://vincefn.net
Université Joseph Fourier - http://physique-eea.ujf-grenoble.fr/
ObjCryst/Fox : http://objcryst.sf.net
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