What's new in FOX 1.9.7
Oct 7, 2011
- NEW FEATURES
- Add Browser to quickly open Fox and cif files
- When closing & reopening a 3D Crystal view, keep the same window size and view.
- When exploring spacegroups, also give the number of systematic extinct reflections for each spacegroup
- IMPROVEMENTS
- Handle cases when xml or cif files do not open correctly
- Nicer display of large molecules (>200 atoms)
- When exploring spacegroups, exploit extinction conditions to avoid performing redundant Le Bail fits
- BUG FIXES
- Correct file opening from the Fox.Grid server window
- Correct identification of monoclinic spacegroups with unique axis=c
New in FOX 1.9.6 (Oct 7, 2011)
- IMPROVEMENTS
- More efficient Le Bail extraction
- Nicer color display of crystalline phases in powder graph
- Auto-download wxGTK and fftw for linux compilation
- BUG FIXES
- Update cctbx & boost for compilation with gcc >=4.6
New in FOX 1.9.5 (Oct 7, 2011)
- NEW FEATURES
- Add Fox.Grid extension allowing distributed computing for Fox, with a server and a client graphical interface.
- It also allows distributing computation on all the cores of a single computer.
- IMPROVEMENTS
- More accurate Bayesian estimation of background
- Use a better evaluation of peak positions for indexing
- Better CIF import
- BUG FIXES
- Prevent running Le Bail/profile fitting in the absence of a crystalline phase
- Fix rare infinite loop when scaling ill conditionned multiphase powder patterns
New in FOX 1.9.0.2 (Oct 7, 2011)
- BUG FIXES
- Fix display of imported (e.g. .grd) Fourier maps
New in FOX 1.9.0.1 (Oct 7, 2011)
- NEW FEATURES
- Add automatic leastsquares refinement of the structure during
- a global optimization run
- Take into account rigid groups during leastsquares refinement
- Working triclinic indexing
- Allow manual adding of peaks for indexing without a peak search
- Add manual leastsquares 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 autogeneration of powder patterns from a CIF file
- for both Xray 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 FenskeHall zmatrices file both for humanwritten
- 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
New in FOX 1.8.1.2 (Oct 7, 2011)
- BUG FIXES
- Fix autoscrolling bug with wxWidgets >=2.8.8
- Better formatting of some fields (overall cost,...)
New in FOX 1.8.1 (Oct 7, 2011)
- NEW FEATURES
- Add an option to use molecular dynamics random moves
- when generating new molecule conformations, for molecules
- with severe restraints (e.g. macrocycles)
- Add a menu to test random moves of a crystal structure for 30s
- BUG FIXES
- Correct calculation speed for powder patterns when using
- integrated profiles
- Correct display of colours in 3D view for Mac OSX
- Correct import of gsas raw format
- Faster read of uncompressed xml files under windows
- Many fixes for the Linux unicode build of Fox
New in FOX 1.8.0.3 (Oct 7, 2011)
- BUG FIXES
- Fixed reading, writing files and display of labels in the Linux Unicode version of Fox
New in FOX 1.8.0 (Oct 7, 2011)
- NEW FEATURES
- Add a "spacegroup explorer" feature to the profile fitting
- widget, trying all spacegroups compatible with the unit cell,
- and calculating the corresponding Rwp and GoP.
- Manual selection of profile parameters is now possible during
- profile fitting.
- Add powder pattern > Fullprof export (creates .pcr and .dat)
- Add the ability to convert a list of atoms to a Molecule.
- Mac version is now provided as a universal binary
- IMPROVEMENTS
- More optimized integration intervals for powder pattern
- Allow choosing the number of peaks used for manual indexing
- Avoid identical triclinic unit cells
- Fox can now more easily be compiled with shared libraries for
- wxWidgets, fftw, (free)glut and newmat
- Enable compilation with the unicode version of wxWidgets
- BUG FIXES
- Correctly handle change of Crystal for powder patterns,
- regenerate HKL list.
- Correctlky handle change of spacegroups during profile fitting
New in FOX 1.7.7 (Oct 7, 2011)
- NEW FEATURES
- Import single crystal data from CIF
- Use M(n) for indexing scores, with n=20 as default