Objcryst-fox 1.9

Fox has been updated to the new upstream version.


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

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