What's New?

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.

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.

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 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 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.

• Fixed an issue where the minus superscript character was displayed incorrectly as a glyph with certain fonts. If the character is not available in the selected font, we now generate our own superscript by adjusting the vertical offset of the regular minus character.

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 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 plus a new library file.

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

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

Fast Rietveld! This version includes an automatic d-spacing limiter which dramatically accelerates the process of "Rietveld" profile refinement - several orders of magnitude improvement.

Move Tool. We now have a fourth screen tool, "Move" (cross icon). This lets you click-and-drag a pattern across the screen. 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.

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.

• 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.

• 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.

• 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.

• Mixture generation and pattern subtraction now correctly takes account of 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.

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

• The Labels toolbar button now works correctly.

• Displacement parameters listed in the Refine inspector now show their children when marked as "Isotropic".

• The Refinement Trajectory window now has a minimum size and a working contextual menu.

• Moving the mouse over a background node now correctly changes the mouse cursor to a cross to indicate that it can be moved, irrespective of the current screen tool.

• Selecting a background node now deselects any other previously selected.

Imports OLEX "CIF" data. CrystalDiffract can now import structural data from the slightly mangled "CIF" output generated by the OLEX program. Amongst other issues, symmetry positions are output in a non-standard format which earlier versions of the program were unable to parse.

Miscellaneous. This version includes minor updates and bug fixes.

• Fixed an issue merging sites with the same fractional coordinates, but different occupants. The problem happened if the resulting occupancy added up to 1 and due to numeric precision the merge could fail.

• Visualize Crystal Structure command now works for multiple patterns.

• The licensing dialog now requires users to explicitly agree to the terms and conditions.

New Window Appearance. The document window has been redesigned to match the general look of CrystalMaker 11. The integrated toolbar has been removed and in its place are separate titlebar and toolbars (the latter with a lighter background theme). New icons have been added as well as segmented button designs.

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

• Improved Sidebar, Inspector, Log and Gallery icons.

• Shortcuts to open the Gallery and Library are now available as (optional) toolbar buttons.

• Improved Gallery window support: choosing the registration and support links now results in the program's serial number being automatically added to the relevant web forms.

• Updated User's Guide and "What's New" document.

• Fixed a crash in the refinement affecting crystals with sites that have more than one occupant.

• Fixed an issue in the patterns list: selection was not working properly (No navigation, Ctrl and/or Shift keys).

• Background subtraction now works correctly.

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).