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FOX v2016.2

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@vincefn vincefn released this 13 Nov 21:51
· 264 commits to master since this release
v2016.2
f5a4585

2016.2 (13 November 2016)

IMPROVEMENTS

faded atoms which are part of a Molecule which is centered in the display region are displayed with their names (if displaying names is activated).
CIF import: more informative messages when loading diffraction data
CIF import: better recognition of Molecules with higher coordination centers (Li,..),
accept more polyhedra

BUG FIXES

correctly save optically active/non-flip atom status in .xmlgz files
correct bug in Le Bail mode/profile fitting which could lead to a crash

2016.1 (6 November 2016)

NEW FEATURES

  • direct search on the Crystallography Open Database:
    • search using keywords, formula or lattice parameters
    • double-click to display the Crystal structure
      (this requires access to the default database port, 3306. Some firewalls
      may prevent that)
    • automatically recognizing Molecules and isolated polyhedra from CIF files
    • ability to combine several powder diffraction data sets from different
      temperatures (or any other variable condition) to solve a single crystal
      structure (it is possible to override the lattice parameters in
      the powder pattern diffraction)
    • the extension for .xml.gz files is now .xmlgz
    • define 'optically active atoms' than will no be flipped during global (Jan Rohlicek)
      optimization (previously this was only possible using dihedral restraints)
    • support for anisotropic pseudo-Voigt profiles
    • support for ellipsoid texture description (Alexandr Zaloga)

IMPROVEMENTS

  • faster, more robust CIF import
  • better flexibility search for Molecules
  • 3D display:
    • nicer using transparency (can be disabled from preferences)
    • standard atom colors from jmol
  • drag & drop files on MacOSX
  • take into account excluded regions when searching for peaks.
  • faster initial optimization (and randomization) of Molecules
  • Unicode interface (should be more friendly to directories with accents, symbols..)
  • localized number display (using , rather than . for decimal separation)

BUG FIXES

  • Avoid crashes during profile fitting and indexing
  • internal fixes (Pavol Juhas)
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