ReX Changelog

0.8.2 2017-06-22
– improved progress dialog when loading projects
– added possibility to stop the analysis in progress dialog
– added log window
– preliminary support for working with multiple datasets/samples/instruments
– fixed bug in dataset plot scale when loading or creating new projects
– fixed some bugs when working with empty cell/peaks list phase modes
– improved element labeling in project tree

0.8.1 2016-12-30
– added sample geometry option for improved absorption correction
– added polarization parameter in instrument radiation
– improved pattern computation numerical routines
– partial drag and drop implementation to rearrange objects in project tree
– fixed random numerical instabilities when computing instrumental asymmetry
– fixed display and application of used range in powder patterns
– fixed density computation error when working with empty cells and peaks list
– fixed miller indices display ordering in reflection plot tooltips
– fixed bug when drawing reflection sub-plot of empty peaks list
– fixed bug when loading projects with non-standard characters in the filename

0.8.0 2015-06-06
– global architectural changes for more flexible workflow
– support for hierarchical fragment coordinates framework
– generic-based property objects implementation
– added mouse wheel zoom support
– fixed scaling issues in difference plot for various y scaling modes
– support for excluded regions in diffraction data
– improved powder pattern tools menu

0.7.4 2014-03-13

– added direct simulation of diffraction models without experimental data
– improved structure 3d rendering and screenshot export
– the multi/single pattern display mode in the dataset plot is now working correctly
– solved bug when computing diffraction data close to 180° in 2theta
– when dealing with different pattern x-ranges, the scale of the dataset plot is now displayed correctly
– added “undo” item in analysis menu – useful for restoring analysis state after an unsuccessful refinement
– errors while loading ReX native library are now reported at program startup
– disabled quick access toolbox and solved the main menu right alignment issue

0.7.3 2013-10-31

– fixed bug in computation of size/strain broadening for first reflection in a phase
– fixed bug in the density and mass absorption coefficient calculation when dealing with occupancies < 1
– when loading crystallographic phases, cell parameters are now correctly set based on crystal symmetry
– graphical workspace options load/save partially implemented
– added recent projects history
– added basic pattern manipulation support
– added enable/disable commands for phases and patterns

0.7.2 2013-06-17

– fixed a bug which affected the computation of equivalent reflections for some non-centrosimmetric structures
– support for the anomalous contribution in structure factor calculation is now correctly implemented

0.7.1 2013-05-10

– improved architecture and I/O refactoring
– improved properties view
– fixed structure rendering export
– improved structure display/editing panels
– added z-matrix import support

0.7.0 2012-10-30

– general refactoring of project architecture
– new, streamlined user interface with dynamic project tree display
– new component properties view
– improved parameter editor with dynamic content

0.6.3 2012-08-30

– fixed space group parsing in pdb files
– added pdb output support
– fixed hang issue in dataset plot when no data loaded
– fixed bug when computing peaks below the experimental data domain
– solved bug when exporting datasets in .xy format
– fixed reflection tooltips display when error plot is hidden
– added support for Finger-Cox-Jephcoat instrumental asymmetry correction
– added support for Apache Commons Math optimization framework
– switched to apache.commons.math for matrix representation and manipulation
– removed progress bar blinking in least squares panel at optimization end
– atom symbols with ionization numbers are now saved and loaded correctly
– project name is now displayed in title bar
– improved parameter selection and value editing in parameters tree

0.6.2 2011-03-24

– fixed x axis plot modes (Q, 1/d, 1/d^2)
– added sample position parameters
– implemented sample displacement error for Bragg-Brentano geometry
– fixed Edit Data command in main menu
– added Linux 64 bit version
– phase enablement state is now saved and loaded
– added vertical label for y axis
– improved color scheme editing for multi-pattern view
– improved radiation editing dialog with characteristic emission templates
– resolved unrecognized space group issue when loading *.cif files with HM symbol in double quotes
– added ParameterList I/O support
– changed polynomial background implementation with ParameterList
– added Chebyshev background model
– switched to JOGL 2.0 for structure rendering
– removed animator from structure renderer
– implemented mouse wheel zooming in structure renderer
– implemented data legend in dataset plot
– implemented reflection positions calculation for empty cells
– solved bug in structure factors panel when no pattern loaded
– improved indexing with Dicvol, Ito and Treor I/O support

0.6.1 2010-10-05

– fixed default occupancy value equal to zero
– parameter enablement state is now saved and loaded correctly
– changed default dataset view mode to “enabled patterns”
– added pattern name edit box in pattern edit panel
– fixed space group parsing when loading pdb files
– fixed volume fraction recalculation issue when loading projects
– improved file import and export dialogs
– added multi pattern loading capability
– added multi phase loading capability
– open and save file dialogs remember last extension used
– improved handling of bond information in *.cif files
– improved chemical element parsing in *.cif files
– fixed label parsing in multi-structure *.cif files
– corrected the Lorentz-Polarization formula for Bragg-Brentano geometry
– dataset view now supports a tree data model
– improved plot options panel with custom options for data type
– performance improvement in dataset plotting
– improved axis scale drawing
– fixed base parameter loading in diffraction instrument
– added enablement state in pattern serialization

0.6.0 2010-07-07

– completely rewritten optimizable/parameter architecture
– extensive simplification of the project input/output framework
– revised and improved user interface
– added parameter list view
– added optimization view
– added dataset view
– added optimization results button
– added exponential decay background function
– fixed phase list view update when creating new project

0.5.8 2010-04-26

– improved atom label edit and display in phase edit panel
– fixed oversize issue in phase edit panel when dealing with large number of atoms
– fixed document import/export routine
– fixed *.cif file export (atom list and space group)
– added multi-pattern view support
– added experimental / calculated data visibility toggle
– added pattern enablement checkbox in dataset composite

0.5.7 2010-03-16

– fixed a divide-by-zero bug when computing fitting weights for zero or negative intensities
– fixed a bug when exporting experimental powder pattern
– fixed bug in space group dialog when changing symmetry multiple times
– improved space group and scatterer compatibility in *.cif file reader
– added isotropic thermal factors support in *.cif reader
– added “new atom” button in phase edit dialog
– adjusted numeric precision display in parameter dialog

0.5.6 2010-01-23

– rewritten plotting architecture using ImageData direct rendering
– added plot options panel
– added x axis scale mode menu
– added y axis scale mode menu
– fixed fitness value computation in experiment optimization
– fixed the display of floating-point numbers in parameter panel

0.5.5 2009-09-18

– speed improvement in pattern plot
– solved zoom buttons bug on windows platform

0.5.4 2009-09-10

– added reflection marks plot in pattern view
– added error plot in pattern view
– added pan functionality in pattern view
– big speed improvement when drawing patterns
– improved space-group selection panel
– fixed intensity scale factor when loading project
– fixed project saving
– fixed phase edit composite
– fixed structure factors composite
– fixed intensity range computation when resetting zoom

– structure renderer is correctly updated when closing structure edit dialog
– Mac OSX version
– calculated pattern near plot boundaries is now linearly interpolated
– speed improvements in pattern plot

– no structure is displayed in the 3d-renderer when no active structure is present
– space group and cell parameters are now set correctly when loading a malformed cif file
– trigonal and hexagonal structures with incomplete cell parameters are now loaded correctly
– calculated powder diffraction pattern is now updated correctly when experimental dataset is modified

– solved a bug when loading radiation components
– 3-d structure view now updates correctly when program window is resized
– volume fractions now appear under sample in the parameter tree
– huge speed improvement when zooming in the powder pattern plot
– solved a couple of bugs in powder pattern plot

– I/O system has been completely rewritten to support multiple project versions
– support for anisotropic thermal factors
– correct volume fraction computation error on enable/disable phase
– added Thomson-Cox-Hastings and David pseudo-Voigt profile functions
– new diffraction instrument edit dialog

– application model switched to Eclipse RCP
– rewritten GUI