[Objcryst-foxx] Beta version of Fox, with automatic least-squares refinement
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vincefn
From: Vincent Favre-N. <vi...@us...> - 2009-04-18 13:17:10
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Hi, There is a new Beta version of Fox available - it features a new automatic least-squares refinement during and/or at the end of global optimization runs. This results (according to systematic tests) in an overall 2x-5x reduction of the time needed to find the structure solutions, particularly for flexible molecules. Note that this can lead to intermediate distorted structures, so make sure to read the updated manual: http://vincefn.net/Fox/Manual/Algorithm#options To get be new beta version, you must manually select the file (the default file for Linux/windows/MacOSX is still the 1.8.2 version), so you should go to: https://sourceforge.net/project/showfiles.php?group_id=27546 Please report any issue for this new version ! Vincent Changelog: #### 1.8.X (Beta version) - April 2009 (Revision #1143) NEW FEATURES * Add automatic least-squares refinement of the structure during a global optimization run * Add manual least-squares refinement of the structure in the global optimization run/stop menu BUG FIXES * Correct log(likelihood) calculation using integrated intensities (could cause invalid Chi^2 values when used without gui) -- Vincent Favre-Nicolin http://vincefn.net Université Joseph Fourier http://www.ujf-grenoble.fr ObjCryst & Fox: http://objcryst.sourceforge.net |