@vincefn vincefn released this Jun 28, 2017 · 29 commits to master since this release

Assets 5

2017.2 (28 June 2017)

NEW FEATURES

  • 3D crystal view: add 'M' shortcut to allow forcing the full display
    of molecules when their center is inside the display limits.
  • 3D crystal view: add 'Y' shortcut to toggle hydrogen display, and 'L' to toggle labels
  • Add button to export indexing results in csv file

IMPROVEMENTS

  • Hide X-ray tube alpha1/alpha2 parameters when not relevant
  • Restore minimize/maximize button for 3D and diffraction pattern views (windows)

BUG FIXES

  • Re-enable popup menu to set limits for parameters (windows)
  • Fix rare NaN when estimating indexing volume for centered monoclinic lattices
Pre-release

@vincefn vincefn released this Jun 20, 2017 · 38 commits to master since this release

Assets 5

2017.1 (20 June 2017)

IMPROVEMENTS

  • More stable Le Bail fit, notably in the auto-profile fit of indexing results
  • Indexing:
    • take into account centering.
    • Try only 1 or 2 spurious lines in the quick indexing approach
  • 3D Crystal view: add more shortcuts (h to toggle), to shift viewing area

BUG FIXES

  • Correct output of z-matrices independently of the locale
  • Corrections to the FoxGrid client/server
  • Safer least squares refinement
Pre-release

@vincefn vincefn released this Nov 13, 2016 · 93 commits to master since this release

Assets 5

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)
Pre-release

@vincefn vincefn released this Nov 6, 2016 · 121 commits to master since this release

Assets 6

2016.1 (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)
Sep 2, 2015
Version 2015.1