What’s new

Bug fixes

• Fixed crash with Rigaku RAS files containing empty comment fields
• Fixed multi-scan DIA import
• GUI improvements in „format results“ and „process dia files“ tools

New features

• New mouse context menu actions to refine or fix all fractional coordinates
• New module in Tools menu to convert divergence slit intensities
• New module in Tools menu to calculate bond lengths
• Electron density map module: Added unit to scale
• Ctrl+C can now be used on various dock windows (plot options, peak list) to copy data to the clipboard
• Optimized colors in dark mode
• New import filter for pyFAI synchrotron datasets
• New menu Modules to reduce clutter in Tools menu
• Electron Density Map, Waterfall Plot and Scan Tracer modules can use dark mode
• Actions on scans in plot options list can now be applied to multiple selected scans
• Changing color and style of scans in plot options list is now volatile (does not change the preferences) and can be applied to multiple scans at once
• New smoothing algorithm using discrete cosine transform (DCT) in smoothing dialog
• More key actions added to scan list

Bug fixes

• Remember default instrument when creating a new refinement project
• Electron density map module: Fixed automatic scaling of intensity
• Electron density map module: Fixed transparent background when rendering contour lines
• Improved messages when refinements are aborted or crashed
• Show ‚complete‘ graph status after search-match completes
• Fixed crash upon program exit when a pixmap was copied to the clipboard
• Fixed drawing of active scans below the background curve (e.g. curves from peak fitting module)
• Do not pre-select peak list filters when saving a preset and no filters are active
• Fixed numbering of curves in peak fit module when curves were deleted prior to adding new ones
• Fixed bug in simulated tube tail scans generating datasets that are incompatible with BGMN
• Fixed crash in CIF import
• Zlib updated

• Fixed wrong symmetry operands in exported CIF files
• New export filter for Profex Graph Exchange files
• Set default wavelength correctly when opening a file without wavelength information
• Fixed wrong tool tip of EPS2 spinbox in the toolbar
• Fixed a crash when importing CIF files with illegal Wyckoff symbols
• Fixed crash when opening Bruker Raw V4 files in waterfall plot module

• Fixed bug when importing cubic structures from CIF files
• Improved mouse context menu actions in text editor
• Changing names of scans manually no longer appends the file name in case of multi-scan projects
• CIF import: negative translations (e.g. -3/4) are converted to positive (+1/4) for consistency with BGMN
• Separate import filter for xye files, ignores the error scan for display
• Added tool tips and reset button to search-match settings in preferences dialog
• Changed preferences implementation for not converting natively supported scan files
• Fixed crash when exporting scans to xy that only contain hkl data

• Fixed random crashes on Mac M2 platform (and maybe others)
• Fixed crash when closing projects while the last tab with a text file is shown

• Phase selection is saved and resored in peak list filter presets
• Single-peak refinement projects
• Fixed bug in CIF parser with HM symbols containing the setting or origin
• Fixed bugs in generation of instrument template files
• Fixed linear background drawing in peak integrals with sqrt or log10 y-axis scaling
• Draw the active region of peak fits
• Added refinement toggling for B2 parameter
• Disabled „reset file“ for BGMN projects
• Increase file name when adding more than one amorphous peak
• New import filter for CHI files
• Fixed bug in search-match module refusing to run with synchrotron radiation
• Phase selection is saved and restored in peak list filter presets
• Improved context help text

• New manual base line in tools -> add baseline
• Save peak list filters in presets
• Apply peak list filters to other projects
• List *.xye files in ASCII import filter
• Copy instrument sav and tpl files when applying control files to other projects
• Fixed tab order in some instrument dialog pages
• New import filter for Thermo Fisher TXL file format
• Improved recognition of typos in syntax highlighter
• Fixed phase names imported from COD files that only contain numeric values

• Fixed icons disappearing after closing the preferences dialog
• Fixed COD database connection not being restored after program restart
• Improved default paths when selecting repository locations in the preferences dialog

• Fixed accidentally enabled instrument configuration box in add-remove dialog
• Removed option to select composition mode of graphs
• Fixed filled color of graphs in dark mode
• Added custom wavelength selection to absorption coefficient dialog
• Added key sequences to navigate graphs
• Option to specify a local COD CIF repository instead of using the online repository.
• Show proper error message when downloading CIF files from COD fails
• New Tool to calculate lattice plane spacings
• Improved context help system
• Ignore mouse events on the graph outside the plot if they don’t make sense
• Improved CIF import
• Fixed bug in GNR ESG files with negative 2theta values
• Fixed Rigaku XML import of files with multiple scans

• Show iterations and Chi^2 in project list
• Context menu to show/hide columns in project list
• Fixed regression with search-match refusing to run due to missing instrument or wavelength selection despite using project settings
• Fixed regression with closing projects from project list context menu not working
• Removed option to select light or dark GUI theme from preferences
• Added option to select graph background color to preferences → Graph → Appearance

• moved configuration of COD database from structure import dialog to preferences dialog
• fixed issues with CIF import whe CIF files don’t specify a phase name
• change scan color and style directly from context menu in plot options list
• fixed a crash when changing y-axis scaling on the fly, then changing scan styles in the preferences
• new function to export peak lists of all open projects at once
• fixed calculation of peak intensity in peak list
• improved filtering of peak list
• new import filter for all files (.) to auto-detect the format
• instrument selection boxes in add-remove dialog and search-match module are now editable and use auto-completion
• improved handling of instrument selection in add-remove dialog and search-match module when no specific instrument is selected
• fixed scan offsets randomly not being applied in plot options list
• minor GUI improvements
• context help text for additional modules added
• check for updates on Windows

• Avoid duplication of instruments when opening the add/remove phases dialog multiple times
• Do not list text blocks multiple times when opening the preferences multiple times
• Fixed several bugs in CIF import
• New export filter for ASCII text format
• Fixed bug in UDF import filter
• Fixed bugs in export of waterfall plots

New features

• Context help in various modules
• Multi-range curve fitting
• Export of electron density map raw data
• New selection box to specify the reference structure repository
• Option to open STR files after adding new phases
• Improved CIF import to work with SPF SpringerMaterials ISP files
• Open STR file of active scan from graph using Ctrl+T
• Open STR files under cursor in SAV or LST file using Ctrl+T
• Jump to phase in LST file when selecting a graph in the plot options list
• Show scan name as tool tip when hovering the mouse over a scan

Minor UI improvements

• Allow editing of source files in the structure import dialog
• Moved favorites selection from preferences dialog to tools -> browse reference structures
• Tool tips added in various dialogues
• Double-click on status bar opens dialogues
• Option to show the wavelength in the x-axis label
• More Dectris detectors added to the detector configuration page in the instrument editor
• Show-legend action removed from the context menu (use the View menu instead)
• Added Q scale for x-axis
• Dynamically adjust significant digits in axis labels according to zoom level
• Toggle LeBail mode with F5/F6 key
• Option to draw a highlight rectangle behind the hkl lines of the active scan

Bugfixes

• Added support for divergenceCorrection data in xrdml files
• Fixed error in CIF export ignoring the space group setting and missing symmetry operands
• Fixed an error in CIF import if several sites use the same _atom_site_label
• Fixed wrong handling of sample height displacement in peak integral module
• Fixed drawing issues in electron density map dialog
• Better error handling if creating projects goes wrong
• Fixed crash when activating the inspector cursor
• Fix chemistry table to work with internal standard quantifications
• Fixed parsing error for Bruker raw V4 and Rigaku RasX files
• Fixed wrong scaling and blurry fonts on high-DPI displays
• Fixed bugs in exported SVG files

• Select scans by holding Shift and clicking on the graph
• Fixed selection of scans during running refinements
• Fixed regression with apply button in preferences dialog not working
• New preference options to display only scans, only hkl lines, or both of refined phases
• New scan styles: line with points or crosses, dashed line with points or crosses
• Show / hide columns in the scan list
• Don’t ask for instrument / wavelength when peak searching on an existing project
• Fixed certain wavelengths not being assigned to characteristic spectra correctly
• Preserve the scale factor of hkl reference lines when selecting a new reference structure

• removed option to customize quantity goal nomenclature in preferences
• automatically run verification when opening CIF files in the structure import dialog
• automatically run indexing when closing the structure import dialog
• improved scan-math help dialog
• better handling of settings in all dock window modules (search-match, peak fitting, peak list etc)
• disabled selection of instrument and wavelength in search-match module when runnig search-match on an existing project
• fixed calculation of Rexp in convergence progress window
• removed the menu option to hide hkl indices
• added a reload button to the peak list table
• fixed inconsistent behaviour of view -> show / hide phase patterns
• fixed phase duplication in search-match window when creating a project from pinned phases
• fixed encoding bug in import filter for binary raw data formats (also fixes issues with SVG export and refinement reports)
• displace scans also when EPSn values are hard-coded
• fixed regression with copying graphs to clipboard not working
• selection, activation, and export of multiple scans from scan list
• sorting of projects, scans, and waterfall scans by drag-and-drop
• waterfall plot accepts drop events
• fixed various drawing issues in waterfall plot dialog

• Port to Apple Silicon ARM64 platform
• Port to Qt 6.2
• Indexing and hkl buffer code rewritten
• Speed improvements in project loading and preferences
• Enable / disable menu actions depending on graph / text widgets
• New default text block and text block handling
• Better scan highlighting in waterfall plot dialog
• New indexing progress dialog with skip button added
• Implementation of context help changed to capture interpreter functions
• Sequential refinements
• Sorting actions for project tree widget items added
• Don’t clear search-match results list when running a regular refinement
• Changed range limits of peak fit widget
• Fixed batch refinement script code
• Added more comment signs to ascii import filter
• Added verbose level to preferences and debug output
• Show full file path as tool tip in search-match results list
• Handling of tube tail files fixed, are now also added to project backups
• Don’t process VAL files natively on non-windows platforms
• Fix resetting of wavelength in graphwindow when changing preferences
• Configuration option for number of double click matches
• Fix encoding of file names with umlauts on windows
• Fix text encoding when reading and writing text files
• Optimized dia polling intervals
• Set number of strongest peak for double clicking
• Major rewrite of instrument dialog
• Context help for editinstrumentdialog
• New menu to toggle base of hkl lines quickly
• Show hkl reference lines on difference curve
• Show best matching reference structures in search-match results
• RU added to search-match controls
• Context menu for increasing and decreasing refinement values
• Add B1, k2, k1 when toggling RP parameter
• Handling of T and D in reflexion geometry in instrument config dialog
• Improved new dia file poller
• Fixed instrument editor for fixed or variable slits
• Don’t set geometry, only resize dialogs upon init