What's New?

Tahoe "Liquid Glass" Interface. CrystalDiffract fully supports the new "Liquid Glass" interface on macOS 26 "Tahoe". Extensive changes have been made to support this, including greater use of translucency in interface headers/footers. The toolbar includes a series of translucent lozenges, which remain over the Diffract pane, thanks to a new inspector separator.

• All users running macOS 11 or later will benefit from a refined user interface that includes a discrete Inspector pane.

• Removed the “+” and Actions buttons from the bottom left-hand corner of the Sidebar. The “Add” button has been restored to the toolbar and users can use the contextual menu in pace of “Actions”.

• Changed the default toolbar state to "Icon Only" for a cleaner look, and to match our other applications.

• Improved Sidebar colour checkboxes, matching Tahoe as well as earlier operating systems.

• Sliding sidebars now have shadows and transparency.

• A revised application icon is used, consistent with the "rounded square" approach of macOS 26 Tahoe.

Search Scope Menu. The Search field now features a drop-down Scope menu design (in place of the horizontal Scope bar). Individual menu items have their own tooltips, making their operation clearer. This new design allows more choices to be presented on smaller screen sizes.

XRDML File Import. Observed data can now be imported from "XRDML" files generated by Malvern Panalytical.

More-Powerful Phase ID. Phase ID has been made more flexible and powerful through the ability to ignore observed intensities, ignore missing peaks and/or specify a string of required elements.

• Ignore Intensities. This option is useful when reading scanned data from a saturated film, or simply where intensity data is unreliable. Instead, the program will focus on peak positions.

• Ignore Missing Peaks. This option can be used where the observed sample had preferred orientation, or if its dataset was incomplete (e.g., a faux powder profile created from a single-crystal diffraction pattern for a fixed zone axis).

• Required Elements. You can specify a string of element symbols, separated by spaces. Any candidate phases not including all of these elements will be discarded.

Coloured Film Strips. A new Film colouring mode has been added: "Pattern Colour". In this mode the program shows a regular greyscale film, tinted with the pattern colour. The “Film” group of the Display Inspector also now includes a colour button, disabled if “Pattern Colour” mode isn’t set.

This option works most effectively when multiple films are being shown simultaneously.

Import/Export Instrumental Parameters. Added an Actions button to the Instrument group of the Refine/Parameters inspector, allowing all parameters to be saved to a text file, or imported. This should facilitate regular refinement, especially for neutron diffraction, where there might be a large number of instrumental parameters.

Redesigned Toolstrip and Tools. The Arrow and Move tools have been swapped: this brings the arrangement into line with CrystalMaker and SingleCrystal.

A new List button has been added on the right-hand side of the toolstrip, for rapid toggling of the Reflexions list. New buttons for toggling the Legend and Title have also been added.

As with our other programs, the screen tools can be changed using keyboard shortcuts (H = hand (scroll tool); A = Arrow tool; V = moVe tool; Z = magnify (zoom) tool. The shortcuts are shown in the corresponding Toolstrip tool tips.

Changing the screen tool now results in an informative subtitle being displayed in the active window.

A contextual menu has been added, allowing the toolstrip and/or the Reflexions list to be toggled.

Multi-Touch Rotation of Reflexions List. Users can now quick switch between horizontal and vertical Reflexions List layouts using multi-touch!

Simply position the mouse pointer over the Reflexions List and rotate right to switch to a vertical layout, or rotate left to switch to a horizontal layout. (N.B., if the list is already vertical and you try to rotate right, nothing happens; ditto for trying to rotate the horizontal layout left!)

Updated Phase ID Database. We have updated the internal Phase ID diffraction database, using 522,000 structures from the Crystallography Open Database (C.O.D.).

As part of our routine diffraction simulation process, approximately 2,000 "rogue" files that failed to meet our integrity criteria were discarded, leaving approximately 520,000 structures. This is an increase of some 20,000 structures, compared to CrystalDiffract 7.1.

Miscellaneous. This version includes an updated user's guide, workarounds for potential system issues plus minor bug fixes.

• Added a new “Autoscale Intensity from Zero” command to the diffraction pane’s contextual menu. Also added this same command to the main menu, as: View > Intensity > Autoscale from Zero.

• Redesigned Peaks & Phases tabs in the Reflexions pane. The “Find” and “Actions” buttons now show bevels and the “Find” has a title (“Find Peaks”, “Find Phases”).

• Added an Ag x-ray target preset to the Wavelength sheet and the Instrument group of the Simulate inspector. The presets are now in alphabetical order and use a more compact button design.

• The Crystal editor prevents site labels being entered with spaces or non-ASCII characters.

• Fixed problems with toolbar items not showing titles in “Text” mode. A separate issue, with items not showing icons in the toolbar "overspill" menu has also been resolved.

• Added code to prevent a potential crash when a document window is closed and the colour panel has been used.

• Fixed a bug with peak widths being incorrectly set for Phase ID patterns.

• Fixed a bug when switching between different x-axis types. Our Phase ID patterns could vanish. This was because some of their data points were outside the allowed x-axis range (as defined by the Bragg equation, with the lambda/2 cutoff) and consequently their x values were reset to zero. This messed up the ordering of data points in the array.

• Fixed an exception when an observed pattern is selected and the "label HKL" option is set.

• Fixed the reference structure for Samarium, adding the correct "alpha" phase with its 9R structure, plus a high-pressure polymorph with a dhcp structure.

• The Peak Finder's minimum peak separation can now be correctly set from the Preferences/Settings panel.

Enhanced Precision for Hexagonal & Trigonal Crystals. CrystalDiffract now provides the option (on by default) of automatically detecting "hexagonal" fractions (1/6, 1/3, 2/3, 5/6) in input data, and converting these to full 64-bit precision. Conversion happens in two places: when importing data from a text file (e.g., a CIF) or when using the Crystal Editor. This option can be disabled via a new checkbox in the Simulation pane of the Preferences/Settings panel.

Improved Multi-Phase Refinement. The Results pane of the Refine Inspector now displays both the Volume fraction and the Weight fractions for individual phases (both calculated from a phase's Scale factor). An issue relating to the conversion from Scale factor to Weight fraction has also been fixed.

Miscellaneous Changes. This version includes an updated user's guide, workarounds for potential system issues plus minor bug fixes.

• Improved the user's guide, rewriting the chapter on "Rietveld Refinement".

• Improved the Visualize Structure command, detecting system "Gatekeeper" quarantine issues.

• Fixed an issue with Inspector checkboxes and Actions buttons being inoperable.

• Workaround to protect against rare system issues involving background processes.

• Updated the Refinement Trajectory window to allow for output labels to be displayed.

• Added the crystal structure of CoNb₃S₆ to the integrated structures library.

Move Tool. We now have a fourth tool, which allows users to click-and-drag a pattern. If it is a crystal pattern or simulated mixture, the pattern can only be moved up or down; if it is an observed pattern, it can be moved horizontally as well.

Toolstrip. CrystalDiffract now has its own toolstrip, similar to that used by SingleCrystal and CrystalMaker. This makes it easier to access the modal screen tools as well as the screen overlays. The old popover controls have been removed.

Improved Toolbar. By moving commands to the toolstrip, more space is available in the toolbar. New default controls include:-

• Zoom In | Zoom Out
• Stack | Collapse
• Range
• Film/Graph

Additional toolbar buttons are also offered in the Customize sheet, including:

• Output Log
• Sum
• Difference
• Mix

Add/Subtract Patterns. New commands to add or subtract selected patterns have been added to the Patterns List's Actions menu and to the main Pattern menu:

• Calculate Sum of Patterns
• Calculate Difference (A - B)

(where A and B are the names of the first and second selected patterns, respectively.)

Adding patterns works when two or more patterns are selected; subtracting patterns requires two patterns to be selected. In either case, a new observed pattern is added and made visible.

New Diffraction Database. We have replaced the old diffraction database with a new one, based on the complete C.O.D. This now has over 500,000 structures (an additional 18,000 structures compared to the old one). This is not the full C.O.D. as our quality criteria result in some (ca.2300) structures being rejected.

Workaround for Annoying Sequoia Startup Dialog. Upon launching CrystalDiffract 7.0 on macOS 15 "Sequoia", a system-generated alert would appear, claiming that "CrystalDiffract needs to access data from other apps". This turned out to be caused by Apple unilaterally changing their naming convention for shared application groups, so that our shared settings folder - as used for multi-user group and site bundles - was no longer authorised.

Sadly, the only way around this was to adopt Apple's new naming convention. This means that Mac users with group or site bundles will need to perform a once-only re-licensing of one of the programs in the CrystalMaker Software suite. Once complete, the system shouldn't bother you again and all the other applications will also be able to run.

Accessible diffraction database import. Commands to load custom diffraction data have been moved out of the Phase ID pane and onto the File menu. This then allows the database to be reset without requiring an open document window with an observed dataset selected! The subsequent database generation uses a modal progress dialog, rather than a window-specific sheet.

Colour Popovers. All Colour buttons in the Display Inspector have been replaced by popover controls, allowing rapid selection of colours from a palette.

Improved Visualize Crystal Structure command. If more than one simulated pattern is selected, this command now adds the corresponding crystal structures to the same CrystalMaker document window.

Improved Gallery Window. The Gallery window sports a new look, with icons for each group. In addition, two new video tutorials have been added, covering "Pattern Subtraction" and "Scrolling and Zooming".

Improved the Position & Scale group. The Y Scale slider and its text field now have logarithmic scales, ranging from -3 to +3, corresponding to real values of 0.001 to 10,000. This makes it easier to adjust smaller scales, as the central slider value (0) corresponds to a real value of +1.

Both the Y Scale and Mix Fraction sliders are now both custom CMHorizontalScrollWheelSlider objects, meaning that they can be adjusted using the horizontal scroll wheel (a two-finger slide across a Magic Trackpad).

Miscellaneous. This version includes minor updates and compatibility improvements for software licensing.

• The User's Guide, "What's New" and Tutorial documents have all been updated for this release.

• Changed the Auto Scale (XY) and Auto Scale (Y) icons to avoid confusion with the new Move tool and improve consistency with our other applications.

• All slider controls in the Simulation Inspector are now custom scroll-wheel sliders, making adjustments even easier. One simply needs to position the mouse over a slider, whereupon it can be controlled via a horizontal scroll gesture on a Magic Trackpad.

• Rationalised the Sidebar's Actions menu, removing some items which duplicate commands on the Patternmenu. In addition, the "New Mixture" and "New Mixture from Selection" commands have been merged into a single command, whose title changes based on whether or not there is a selection.

• Removed the system-generated "Writing Tools" submenu from Edit menu at startup.

• In conjunction with the new Move tool, the x- and y-sliders have been removed from the Scale & Offsets group. In their place are new "reset" buttons which reset corresponding offsets to zero.

• Improvements to Live Diffraction Mode to prevent empty windows from appearing when switching to a different space.

• The Scroller pane now works correctly when the vertical cursor is present. In addition, the Scroller is now updated in response to other scroll events, e.g., clicking-and-dragging with the Scroll tool.

• Pressing or releasing the shift key now updates the Magnify cursor.

• Fixed a bug with adding a mixture from an existing selection. A timing/selection error meant that sometimes an empty mixture was created that replaced one of the mixture components.

• Mixture generation and pattern subtraction now correctly takes account any observed pattern background removal.

• Fixed an issue with merging sites that have the same fractional coordinates but different site occupants. Normally this would work, but if the resulting occupancy sum exceeded 1.0 (which might happen because of limited numeric precision) then the merge would fail.

• Fixed a potential crash when attempting to load a CIF in "Demo Mode".

• Fixed a potential crash when no data points were within the current plot range.

• Resolved a rare issue importing a CIF containing a space group symbol but no general equivalent positions.

• Fixed a bug with the Sample group in the Simulation Inspector. The Strain text field and stepper control was using the particle size value.

• Fixed a crash when using a solid fill for patterns and resetting the colour to the highlight colour.

Improved View Menu. Added icons to the View menu to make functions clearer. Merged the (system-inserted) "Tab Bar" and "Toolbar" menu items into submenus, at the top of the menu.

Miscellaneous. This version includes minor updates and compatibility improvements for software licensing.

Improved Inspectors. Control layouts have been improved in the Display and Simulation inspectors, using wider left- and right insets to match the modern SingleCrystal 5 and CrystalMaker 11 designs. We have also added workarounds to prevent an issue whereby control panes could appear detached from the top of the document.

Easier Text Formatting. The Notes Inspector's contextual menu now includes a Fonts submenu and the corresponding main menu text commands now work correctly. System-added "Search", "Translate" and "AutoFill" menu items have been removed.

Miscellaneous Changes. This version includes miscellaneous enhancements and bug fixes.

• Improved the Output area using a dynamic icon for the horizontal/vertical toggle control, which is now always visible.

• Clicking the Ruler button in the Refinement Setup popover now causes the Ruler to vanish.

• CIF import is slightly faster, thanks to optimized text loading.

• Improved mouse tracking when expanding peak tips. Previously, if the mouse were moved slightly outside a peak and then over a peak tip, the latter would vanish when clicked.

• The File > Revert to Saved command now correctly clears any refinement parameters.

• Fixed a potential issue with the Loupe being hidden, in which offscreen drawing could cause a crash.

• Fixed a potential crash during refinement setup.

Rietveld Refinement. The program includes a new Refine inspector which allows for smart refinement of an observed diffraction pattern with reference to a starting structure. The program automates the refinement setup and includes an Auto Refine capability with a smart strategy for refining parameters in sequence.

Rietveld refinement in CrystalDiffract is an all-new algorithm, developed from scratch, in-house, for maximum performance on multi-core machines. This is not some existing third-party code with a fancy interface wrapped around it!

As with all our software, the program includes native code for both older, Intel processors, as well as newer Apple Silicon. (To the best of our knowledge, this is the only true native Mac software package of its kind; all other software requires emulators such as Qt or Java.)

Peak Finder. The program can scan an observed pattern and identify the positions, d-spacings and relative intensities of peaks.

Background Detection. We have implemented a new, automatic method for detecting the the background for an observed dataset. The Background group of the Simulate Inspector has been redesigned.

Library. Added an integrated structures library (similar to that included in SingleCrystal 4), so that users can simulate patterns directly from the program, without having to load external files. (Unlike SingleCrystal, users can choose multiple selections.)

Phase ID. Comprehensive Phase ID is built into this program, allowing you to readily identify an unknown (but pure) phase from its diffraction pattern.

High-Angle X-Ray Scattering Factors. We now use the data of Fox et al 1989 to compute high-angle x-ray scattering factors for the range: 2 < sin θ / λ < 6 Å^-1. The authors use a fourth-order polynomial to fit the angle-dependence of ln(fx). Their coefficients are presented in Table 6.1.1.5 of the International Tables for Crystallography (Second Edition), Volume C. Unfortunately, their results are completely incorrect for Li, Mg, Si, Ni and Zr. We have therefore generated our own fits for all elements between He (Z=2) and Cf (Z=98), and we use our numbers for high-angle calculations.

Electron Scattering Factors. Previously, we had used the Mott equation to convert our x-ray scattering factors to electron scattering amplitudes. Unfortunately, this approach fails at low angles, as the Mott equation asymptotes to infinity. We therefore now load two tables (low- and high-angles) at startup.

Improved Inspector. A cleaner look with group icons and modern tab design. There are now three tabs, Display, Simulate (formerly "Parameters") and Refine.

Improved Preferences. The Preferences ("Settings" on macOS Ventura) panel has been wider, with extensive layout changes. Note that the Scattering Factors have been moved here, from a separate window.

Miscellaneous.

• Quickly isolate a pattern by option-clicking its Patterns List checkbox.

• New document extension, crdx.

• Dragging-and-dropping a new pattern into the Diffraction Pane now causes the pattern to be selected in the Patterns List (and any other patterns deselected).