[Objcryst-foxx] Fox 1.9 is available !
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vincefn
From: Vincent Favre-N. <vin...@ce...> - 2009-11-19 21:42:06
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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 |