[Objcryst-foxx] New Fox release
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vincefn
From: Vincent Favre-N. <vi...@us...> - 2008-02-20 21:07:38
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Dear all, A new version of Fox is out. This is a mandatory update due to a bug observed in some spacegroup settings (thanks to Jan van Mechelen for careful testing). Get the new version from: http://sourceforge.net/project/platformdownload.php?group_id=27546 People already using the last beta version should see a more stable profile fitting, auto-indexing support for triclinic cells (slow), and the extracted structure factors are now saved in the xml files - see the full changelog below. If you want to see how useful a difference Fourier map can be during an optimization, you can watch the following movie - it lasts for 1 minute and shows the evolution of + and - difference Fourier maps as the algorithm converges towards the correct structure of Cimetidine : http://vincefn.net/Fox-FourierMapEvolution-mpeg4.avi (10Mo) Please report any issue with this new release. Notably, MacOS versions are yet untested. Full changelog: #### 1.7.5 - February 2007 (Revision #956) NEW FEATURES * Add support to compute Fourier maps (observed, difference), with a "live" update during optimization * Profile fitting and Le Bail extraction is now directly available from a right-click on the powder pattern graph. * Support for Intel macs * Indexing triclinic lattices * Explore centered lattices during auto-indexing * LeBail-extracted structure factors are now saved in the xml file IMPROVEMENTS * More stable profile fitting * Linux: keyboard shortcuts are working again BUG FIXES * Fixed incorrect computation of dynamical occupancy correction in some asymmetric unit configurations * Fixed crash when switching labels on/off during optimization * Fixed windows crash when removing atoms in a Molecule/Polyhedron -- Vincent Favre-Nicolin Université Joseph Fourier http://v.favrenicolin.free.fr ObjCryst & Fox : http://objcryst.sourceforge.net |