Fox 2024.1

2024.1 (August 2024)

NEW FEATURES

• Added inter-molecular restraints, to take into account information
  from ssNMR (Jan Rohlicek)
• Documentation is now hosted through readthedocs.org (accessible from https://fox.vincefn.net)
• The macOS image is now a universal binary for Apple Silicon (ARM64)
  and X86_64 machines

IMPROVEMENTS

• Overhaul of the FoxGrid interface (Jan Rohlicek)
• Enable building against unbundled cctbx library (Scott Talbert)
• the list of HKL reflections will now be more automatically be re-generated
  when the spacegroup changes or the lattice parameters change by more than 0.5%
• Switched to wxWidgets 3.2.5

Objcryst API changes

• Make sure Molecule::BuildConnectivityTable() always list all atoms,
  even if their connectivity list is empty
• Update lattice parameters from symmetry constraints before throwing
  an exception due to angles outside ]0 ; pi[
• Add PowderPattern::RemovePowderPatternComponent and wxPowderPattern::OnMenuRemoveComp
• Add UnitCell::ChangeSpaceGroup(), which updates lattice parameter symmetry constraints
• Throw an exception if alpha, beta or gamma are not within ]0;pi[ in UnitCell::Init()

NOTES

• This also includes an updated cctbx.tar.bz2 with boost 1.86

Fox 2022.1

NEW FEATURES

• Add cylindrical absorption correction (mu*R)
• Access to Crystallography Open Database now uses an http access without
  need for MySQL, and should work through firewalls
• Added more internal functions for the pyobjcryst Python interface.
  See https://pyobjcryst.readthedocs.io/en/latest/examples/index.html

IMPROVEMENTS

• Improve indexing: use the integrated goodness-of-fit based on P1 integration
  intervals as a default indicator, normalised by the number of reflections
  used (* nb_refl / nb_refl_P1)
• Switched to wxWidgets 3.1
• When using --cif2pattern, do not convert atoms to a Molecule (faster)
• Fox grid allows a working directory with spaces in the path.
• In the XML output, the atom list inside a RigidGroup will now be
  valid XML. NB: older Fox versions will not be able to read correctly
  the list of atoms inside the group.

BUG FIXES

• Correct EstimateCellVolume estimation for orthorombic F
• Correct calculation of integrated figures of merit (Rwp, etc..)
  with multiple crystalline phases (#53)
• Correct the update check method so it will actually work for future releases.
• • several minor issues

Fox 2021 pre-release & 3rd-party libraries

This release is mostly intended to provide a static link for the 3rd party libraries Fox/ObjCryst++ depends on (cctbx, newmat)

FOX v2017.2

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

FOX v2017.1

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

FOX v2016.2

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)

FOX v2016.1

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)