These notes refer to a legacy product that is no longer supported. Please upgrade to CrystalDiffract 7 for macOS for new features, continued update and service.
Miscellaneous. This version includes miscellaneous fixes and enhancements.
Update checking works with our new SSL-based web server.
Miscellaneous. This version includes miscellaneous fixes and enhancements.
When setting the reflexions range, it is no longer necessary to type in the Å units.
Fixed a very-rare bug involving the "Notes" field in CrystalMaker text (CMTX) files.
Cartesian Coordinates Imported from CIF files. CrystalDiffract can now read orthogonal coordinates from a CIF file, as saved with the _atom_site_Cartn_x, _atom_site_Cartn_y and _atom_site_Cartn_z tags.
Note that, as per the official CIF specifications, an orientation matrix must be specified: using the _atom_sites_fract_tran_matrix_ij tags (and optionally a translation vector, saved with the _atom_sites_Cartn_tran_vector_i tag).
In the absence of a transformation matrix, it is impossible to relate any lattice periodicity to the (isolated) collection of orthogonal coordinates supplied: we simply cannot "second guess" the author's intentions here, or any implied axial relationships. If it isn't in the file, it doesn't exist, and structural import is thereby abandoned.
Miscellaneous Changes. This version includes miscellaneous fixes and enhancements.
X-ray wavelength can now be entered to a higher precision (5 decimal places) using the XRD Instrument group.
Observed data sets in descending order of x-value can now be successfully imported.
CIF files containing anisotropic data values in the Bij format (c.f., the more usual Uij format) are now correctly handled.
Examples Files. This version restores the set of Example Files (omitted in earlier 6.9 releases). The Examples include CrystalMaker structure files, tutorial files and a set of diffraction simulation experiments illustrating features such as Preferred Orientation, Multi-Pattern display, Mixtures, Strain vs Size Broadening, etc.
Miscellaneous Changes. This version includes miscellaneous fixes and enhancements.
CMTX files containing numeric site labels (or labels whose first character begins with a numeral) can now be imported safely.
Patterns can be re-ordered by dragging their arrangements within the Patterns List.
The Preferences panel no longer requires explicit entry of units into its data fields.
Tooltips have been added to all Reflexions List columns, to help explain their contents.
To avoid potential confusion between peak intensity (height) and integrated intensity (area), various "Intensity" labels have been renamed. For example, the integrated intensity column in the Reflexions list is now labelled as "I(int)". Similarly, the Structure Factors data file uses "I(Integrated)" in place of "Intensity".
Improvements to the diffraction graph's y-axis scaling for very small values. (This corrects a potential - although very-rare - issue in which the program could become bogged down drawing excessive numbers of tickmarks when the minimum and maximum values were almost equal.)
Minor changes to the network checking code have been made to correct spurious Console error output.
Blank Site Label Detection. This version will automatically fix any blank site labels detected during the import of a CMDX document. The crystal editor has also been upgraded to prevent the definition of blank site labels.
Miscellaneous Changes. This version includes miscellaneous fixes and enhancements.
New peak-labelling algorithm to favour indices in the order h > k > l. The changes will be most noticeable for cubic crystals and mean, for example, that 200 would be shown instead of 002. This change brings the software closer into line with teaching practise.
Patterns List colour checkboxes now work correctly.
Reset to Highlight command now correctly resets a pattern's colour to the text colour (rather than rainbow hues).
Multi-touch scrolling now works correctly and is unaffected by "pinch to zoom" gestures.
Improved Scattering Factors graphing options in the Scattering Factors window. A new popup "Graph" button provides options to visualize scattering factors as a function of sin θ / λ or reciprocal d-spacing (d*).
Miscellaneous Changes. This version includes miscellaneous fixes and enhancements.
Improved update checking algorithm with more modern design and efficient operation.
Improved licensing agreement viewer (as accessed via the Licence button in the "About" window. This no longer requires users to explicitly "agree" or "disagree" when merely reviewing the content.
The "About" window now displays the edition (e.g., Student, Education, Standard or Demo) in the titlebar.
The Display Film/Graph and Linear/Log toolbar commands have been renamed, omitting the "Display" prefix.
"Sliding sidebars" now animate correctly on macOS 11 "Big Sur".
This version includes additional stability improvements and integrity checks to ensure safe operation.
New System Requirements! In order to fully support "Big Sur" and "Apple Silicon", we have been forced to drop support for very-old operating systems. The minimum-supported system is now macOS 10.12.2 ("Sierra"). If you are still running macOS 10.10 ("Yosemite") or macOS 10.11 ("El Capitan") we encourage you to upgrade your operating system and take advantage of the evolving Mac ecosystem. If you are unable to upgrade your operating system, please do NOT try to install this version!
Universal Binary. CrystalDiffract now runs natively on Apple Silicon! The same application also runs natively on older, Intel-based Macs - it is distributed as a "Universal Binary", to give you maximum flexibility - and performance.
Supports Big Sur. This version of the program is designed to run on macOS 11 "Big Sur" and the interface has been updated to ensure compatibility with this, and older operating systems. Note that we currently eschew the Big Sur "unified" toolbar design, in favour of a conventional "extended" design, as this allows all of the standard controls to remain visible, despite the more spacious Big Sur layouts.
Faster Profile Generation. CrystalDiffract now uses multi threading to dramatically speed the process of profile calculation.
Improved Lorentzian Peak Profiles. Thanks to the faster peak-profile generation, we are now able to simulate extremely-wide peak "tails" for Lorentzian and Pseudo-Voigt peak profiles. As a result, zooming in to high magnifications should reveal smooth, continuous profiles, without abrupt steps.
Miscellaneous Changes. This version includes an improved crystal editor, higher TEM voltages, plus miscellaneous fixes and enhancements.
Animated Sidebar and Inspector toggling.
Auto-open Patterns List when importing a multi-structure file.
Increased the maximum TEM voltage from 1000 to 9000 keV.
Improved crystal editor: it is now possible to toggle the "On" setting for all selected rows simply by clicking a single checkbox.
Changing the peak profile type no longer auto-scales the y-axis; the original scale is retained.
Fixed a rare issue with CIF import in which non-standard element symbols (e.g., "Va") were replaced with standard equivalents (e.g., "V"). We now respect the original symbols.
CSV Data Import. CrystalDiffract can now import observed diffraction patterns in the CSV ("comma-separated variable") file format. Only the first two columns ("x" and "y" are imported). Files must have the ".csv" file extension.
Miscellaneous Changes. This includes miscellanous enhancements and fixes.
When exporting a crystal structure in CMTX format, the number of site occupants per site is no longer restricted to a maximum of three.
Improved compatibility with macOS 10.15 "Catalina" to ensure that background threads properly comply with new access restrictions.
Improved Tile & Stack Commands. Tiling and stacking of documents has been improved, so that only the current display space is affected. This means that documents in hidden spaces are left unchanged, rather than being moved to the active space - which was the previous behaviour.)
Miscellaneous Changes. This includes miscellanous enhancements and fixes.
A rare issue that prevented space group symmetry from being correctly detected has now been resolved. The issue involved certain space groups with origin offsets - as recorded in their general equivalent positions.
Fixed a bug that resulted in parameters being disabled when an observed dataset was selected.
Label Button. The default toolbar layout now includes a button to toggle labelling on or off.
Miscellaneous Changes. This includes miscellanous enhancements and fixes.
This version now recognises the new "e-glide" convention, as used in space groups 39, 41, 64, 67 and 68.
The "View" menu has been relocated, to bring it into line with our other Mac software.
CMDX documents without any crystals now generate an error, rather than a blank document.
Massive CIFs are now much faster to import.
A drag-and-drop highlight is now shown more clearly in the Diffraction pane.
Removed the "Share" item from the File menu (which had been automatically added by the system).
The File > Export submenu has been replaced by three separate submenus for exporting Graphics, Diffraction or Crystal structure data. This brings the interface into line with our other Mac software.
Multi-Pattern Profile Export. If more than one visible diffraction pattern is selected, then exporting a Profile results in data from each pattern being written. A multi-column file is generated, with columns corresponding to:-
x y1 y2 y3 ... yN
where N is the number of selected visible patterns.
Faster, Clearer File Loading. CrystalDiffract now displays a progress sheet when importing crystal structures and generating their diffraction patterns. By optimizing the timing of interface updates, we have also been able to improve performance of a factor of 12 (as tested by dragging-and-dropping 200 mineral structures into a window's Diffraction pane).
Faster Intensity Generation. Calculation of reflexion intensities is now considerably faster (we recorded a 3.2× improvement in our tests), thanks to an improved cacheing algorithm.
Additional performance improvements (up to ~70× faster) have been made for very-high-symmetry structures, using opimized symmetry calculations.
Miscellaneous Changes. This version improves on the existing "Live Powder Diffraction" link with CrystalMaker X and fixes issues with setting a fill pattern, or exporting vector graphics.
The Live Powder Diffraction command (from CrystalMaker) now uses the frontmost window in the current space. If there is no window visible in this space, a new one is created (this is preferable to displaying diffraction patterns in existing - but hidden - windows).
To improve clarity, the Reflexions List is now hidden when no pattern is selected.
Fixed a possible crash that could occur when attempting to set a pattern fill for a brand-new crystal or observed pattern.
Vector graphics are now correctly exported. Earlier versions exported PDF or EPS files, but, owing to a workaround for a system issue, these files contained pixel- rather than vector-data. (Note that the existing Copy Graphics command was not affected by these issues.)
Smarter CIF Import. CrystalDiffract now tries harder to infer site occupancy information from files which omit the (important!) site occupancy symbol data. In these cases, CrystalDiffract uses the site label to try to reconstruct an element symbol (note that this is never going to be 100% reliable, since element symbols can be one- or two-characters in length, so faced with a symbol such as "CA1", which element symbol should be chosen?).
Examples of problem files include any CIFs generated by the NSF-funded Mineralogical Society of America crystal structures database; these files lack unambiguous site occupancy data (and also, in many cases, the authors' original site labels).
CrystalDiffract also now assigns default pattern names for CIF datasets which lack the requisite dataset naming (another issue with the MSA Crystal Structures Database, amongst others).
Improved Space Group Detection. This version includes a new algorithm for detecting space groups offset from their conventional origins. We also include more unconventional space group settings, e.g., for monoclinic space group C 2/c and I 2/c.
Miscellaneous Changes. This version improves compatibility with older versions of macOS.
Added a workaround for a memory-corruption issue on macOS 10.12 or earlier. When closing a window, the program would freeze or crash, because of a problem with the macOS memory recovery system (this issue appears to have been fixed by Apple on macOS 10.13 and 10.14).
A crash caused by attempting to read data from an incorrectly-named (wrong file extension) CrystalMaker document has now been avoided.
Fixed a bug with instrumental broadening being changed when the x-axis display was changed (e.g., from two-theta to d-spacing).
Changing the instrument wavelength slider now affects all plotted diffraction patterns, and not just the selected pattern.
The Patterns List contextual menu is now correctly shown when the list is shown as a "slide out" panel.
Dark Mode Support for "Mojave". CrystalDiffract has been extensively updated to support the new "Dark Mode" in macOS 10.14 "Mojave". This has entailed extensive interface redesign, new artwork and "under-the-hood" code changes.
Note: copying graphics to the clipboard uses the "light" appearance, even in "dark" mode.
"Live Diffraction Mode" Support. This version of CrystalDiffract supports the new powder diffraction functionality introduced in CrystalMaker 10.4. Structural data can now be sent directly from CrystalMaker, in memory, and used to add a pattern to an existing window, or to replace a pattern. The latter method is used in CrystalMaker's "Live Powder Diffraction" mode, in which changes to the crystal structure (in CrystalMaker) are transmitted to CrystalDiffract, so the resulting changes to the diffraction pattern can be observed.
Please note that, CrystalMaker's "Add" and "Replace" commands act on the frontmost window in CrystalDiffract, and it will be the frontmost diffraction pattern that is replaced (this is the pattern at the top of the Patterns List).
Spring-Loaded Sidebars. The Inspector, Patterns List and Reflexions List can now be shown as slide-out panels, which pop back when the mouse is withdrawn. To show the panels, move the mouse towards the appropriate edge of the window; users with force-touch trackpads will feel a slight vibration ("haptic feedback") as the trigger point is reached. Shortly afterwards, the appropriate sidebar will slide into view, over and above any displayed structure. It will remain visible until the mouse moves outside the sidebar, whereupon the sidebar will slide back out of view.
This is an excellent way of maximizing your screen space - especially in Full Screen mode - where any sidebars are by default hidden.
Haptic Feedback. Mac users with force-touch trackpads can now feel their diffraction peaks as they slide their cursors over the pattern. The old "peak click" sound has gone and is replaced by haptic feedback, giving a quieter and more intimate sensation.
Enhanced Security. CrystalDiffract now uses Apple's new "Hardened Runtime" architecture, and the application has been officially notarized by Apple, thereby making it much more difficult for the software to be hacked.
Updated Online Help Access. In recent years, Apple's venerable "Help Viewer" application has become less reliable. In an attempt to work around this, we have changed the way in which the Help system is accessed, relying on "Cocoa" anchors in the relevant help files. This should improve reliability - although the system can still get caught out by outdated caching.
Miscellaneous Changes. This version includes updates to documentation and improvements to memory management.
The "Positive" film type has been removed. Instead, the program switches between "positive" or "negative", depending on whether or not "Dark Mode" is enabled Similarly, the "Fire" and "Ice" gradients change, using light or dark backgrounds as appropriate.
Significantly-faster text output (several orders of magnitude!) when exporting CIF or CMTX files.
Zero-occupancy "dummy" element symbols (e.g., "Zz") no longer trigger an error alert during diffraction simulation (the alert is now only shown for non-zero occupancies). This allows you to read CrystalMaker files where dummy symbols were used for centroid sites.
Exiting full-screen mode now correctly restores sidebar visibility.
Input files with unrecognized space groups no longer cause the program to crash. Instead, the space group symbol is reset to P 1.
In order to maximise screen space, the Patterns List is now hidden, by default. Use the Patterns button in the toolbar to make it visible, as required.
Fixed a bug reading origin offsets from a CMTX file which could make the program unresponsive.
Improved Inspectors. The Format and Parameters Inspectors have been updated to match the design used in CrystalMaker X. Various control groups now display checkboxes at the top level, making adjustments easier - for example, the "Peak Labels" group allows labels to be toggled without having to open up the group.
Another change is to the individual text fields within the inspectors. These should no longer complain if numbers are entered without units.
Improved Structure Export. CrystalDiffract now applies unique site labels when exporting an existing structure in the CIF or CMTX file formats. Unique labels are required for both formats, although the program does not, in itself, require this.
Miscellaneous Changes. This version includes updates to documentation and improvements to memory management.
The User's Guide has been reformatted using the same styles as the CrystalMaker X guide. This should give a more-modern, appearance - and we have taken the opportunity to update numerous screen shots, using Retina-graphics wherever possible.
Memory management has been improved, so that closing a diffraction window releases as much of the memory used as possible (aside from any system caches, which are beyond our control).
The "Labels" group in the Format Inspector has been renamed as "Peak Labels", for greater clarity.
Miscellaneous Changes. This version includes updates to documentation and "High Sierra" compatibility.
Dragging-and-dropping patterns from one window's Patterns List to annother now works correctly on macOS High Sierra.
Updated online help with larger text and a cleaner layout.
Minor updates to the Tutorial and User's Guide.
Miscellaneous Changes. This version includes updates to documentation and bug fixes.
Updated User's Guide with new screenshots and textural improvements.
CrystalMaker text (CMTX) files with thermal ellipsoid data are now loaded correctly.
A crystal structure with large numbers of symmetry operators will now be correctly read from a CrystalDiffract 6 document.
Works with CrystalMaker X. This version of CrystalDiffract is designed to work with CrystalMaker X, including the direct sharing of structural data from CrystalMaker, via that program's Calculate > Diffraction Pattern submenu.
CMDX Document Support. CrystalDiffract 6.7 can read from the new CMDX file format used by CrystalMaker X (which acts as a multi-structure container format).
Miscellaneous Changes. This version includes updates to documentation and bug fixes.
Streamlined User's Guide: the Tutorial chapter has been removed (it is available via a dedicated command on the Help menu), thereby making it easier to browse through the rest of the User's Guide as a reference manual.
Updated Online Help, including revised indexing for more effective searches on macOS.
Fixed an issue which could cause the program to crash when reading an input file with a full set of general equivalent positions plus lattice type.
Continued Workaround for Apple Retina Display Bug. As of this time, Apple has refused to commit themselves to fixing a major bug they introduced in macOS 10.12.1. This bug affects the display of icons in "segmented" button controls on "Retina" displays. Now, two iterations of the operating system on, the bug has still not been fixed. We have therefore had to make our temporary "workaround patch" a permanent patch for this and subsequent releases.
Miscellaneous Changes. This version includes minor improvements to the licensing and Reset Preferences commands.
Improved Toolbar Actions The toolbar's Zoom, Scroll and Intensity buttons now respond continuously as the mouse button is held down, thereby making it easier to adjust the display.
Workaround for Apple Retina Display Bug. The macOS 10.12.1 system update contained a bug which can cause multi-segment toolbar buttons to display their icons at an incorrect size on a Retina display. This version of CrystalDiffract contains a workaround to prevent the issue from affecting your display.
Note: we reported this issue to Apple last year. Unfortunately,, Apple chose not to fix this problem in the 10.12.2 update and have declined to specify a time scale for a future fix, despite repeated requests from us - and other developers - for them to do so.)
Miscellaneous Changes. This version includes an fixes for the Crystal Editor, the Reflexions Sheet and for reading from CMTX files.
The crystal editor's cell parameter fields no longer require entry of a distance unit.
Fixed a potential issue with turning off the "maximum" number of reflexions in the Reflexions Limits sheet.
Reading CMTX files with saved origin shifts no longer causes a freeze.
Reads xy and xye Files CrystalDiffract can now load "xy-format" data files with the ".xy" or ".xye" file extensions. Earlier versions of the program required that such files be renamed with ".txt" or ".dat" extensions; this is no longer necessary. Please note that three-column ".xye" text files can be read, but that the third column is ignored.
Updated Documentation. Online help files and the User's Guide have been updated to take account of macOS "Sierra", including the possibility of document tabs.
Miscellaneous Changes. This version includes an improved legend display, a cleaner Edit menu, more-robust spacegroup symmetry detection for CIF files, plus miscelaneous bug fixes.
Mixture fractions are now displayed with three decimal places in the Legend.
Removed the system-installed Start Dictation item from the Edit menu.
Fixed a rare (and spurious) error about thermal ellipsoids which could occur when importing CIF files with isotropic and (null) anisotropic data for the same sites.
More robust symmetry detection when loading CIF files. Erroneous symmetry operators which cannot generate a valid spacegroup are now flagged, and the resulting structure imported with a default P 1 spacegroup symbol.
Ready for macOS Sierra! CrystalDiffract 6.6 has been updated to ensure full compatibility with the forthcoming macOS Sierra operating system. This includes adding support for document tabs.
Better Precision and Performance. CrystalDiffract 6.6 now uses 64-bit precision for all its calculations. Performance has been dramatically enhanced when generating diffration patterns, thanks to faster memory access, multi-processing and a considerably-faster peak-matching algorithm.
Fast Parameter Mode. A new display mode makes it much faster to interactively change structural parameters (e.g., cell parameters, preferred orientation) and wavelength settings. During "Fast Parameter Mode", intensities are recalculated for visible reflexions only (rather than the entire pattern). This makes adjustments considerably faster. As soon as the system is ideal, CrystalDiffract will recalculate the entire pattern.
You can toggle "Fast Parameter Mode" on or off using its checkbox setting in the Profile tab of the Preferences panel (Mac: CrystalDiffract > Preferences; Windows: Edit > Preferences).
Refreshed Interface The user interface has been udpated with a streamlined Patterns List, easier Reflexions List resizing, plus new toolbar icons for the Patterns and Inspector buttons.
Toolbar "Add" button. The Patterns List's + button has been moved to a new location in the window toolbar (by default, next to the Patterns button).
Extended Patterns List Contextual Menu. The Patterns List's Actions popup menu button has been removed and its functionality integrated into the Patterns List's contextual menu (right-click anywhere in the Patterns List to display the contextual menu).
Reflexions List Splitter Bar. When the Reflexions List is visible, a horizontal splitter bar appears, making it easier to change the relative sizes of the Diffraction and Reflexions panes.
Improved Scroller. CrystalDiffract's scroller (invoked by dragging the plot with the mouse, clicking one of the zoom buttons, or using pinch-to-zoom) has been greatly enhanced in this release. Changes include:-
Resizable scroller thumb. You can fine tune the range limits by clicking and dragging either end of the scroller thumb to increase or decrease the intended range. (This scaling feature is in addition to the ability to drag the scroller thumb to the left or right to physically scroll the plot.)
Persistent Scroller. The scroller remains open as long as the mouse pointer lies over it.
Larger and clearer. The scroller has been made wider, making it easier to view details of the full plot range.
Miscellaneous Changes.
Session files containing one or more zero-occupancy occupants are now read correctly. Previously, if a user changed the site occupancy to zero, then the next time the file was read into the program, the zero-occupancy occupant was ignored.
Editing the crystal now forces the Site Occupancy combo box to be updated.
The Crystal Editor's "On" column has been resized so that its title displays correctly with the new system font on Mac OS X "El Capitan".
Fixed an occasional bug with the Zoom to Cursors command which resulted in a wider range being displayed.
Changing the wavelength or other instrumental parameters now causes any hidden patterns to be correctly replotted when they are next made visible.
Zoom to Cursors Command. CrystalDiffract now has the equivalent of a traditional "marquee" tool: the Ruler's left-, right- and vertical cursors can be positioned to define a rectangle of interest, which can then be zoomed to fill the available space, via the Ruler's Zoom to Cursors contextual menu command.
Improved Behaviour for Mixtures with Observed Data. When adding an observed pattern to a simulated mixture, the automatic y-axis scaling is now turned off, so as to preserve the relative scale. This will prevent the overall mixture from being changed as more observed or simulated patterns are added to the diffraction experiment (outside the mixture group).
It should be noted that users can enable or disable the automatic y-axis scaling for individually-selected patterns, using the Y Scale checkbox in the Position & Scale group of the Format Inspector.)
Miscellaneous Changes.
Cancelling the Add New Pattern command now removes the dummy pattern from the Patterns List.
The reflexion range is now correctly updated when changing from one simulation type to another, even if the x-axis type is changed as a result.
Extremely-low-angle (~1-2°) peaks are now added to the composite profile.
Improved "Delta" Function. We have increased the width of the delta function by a factor of 9, to avoid potential aliasing issues (which could cause peak heights to vary erratically).
Miscellaneous Changes. This version provides improved support for OS X 10.11 "El Capitan", plus minor updates to the online help.
Fixed an issue with peak tips an OS X 10.11 "El Capitan". Changes to the default font metrics caused some of the expanded peak text to wrap onto the next line.
This version is compiled with the latest OS X 10.11 developer tools, but should still run on earlier systems back to OS X 10.7.
Minor updates to online help.
Miscellaneous Changes. This version provides bug fixes for copying graphics and displaying Inspector panes.
Fixed a bug with the scroller being drawn when the contents of the Diffraction Pane were dragged-and-dropped into another program. (This issue did not affect images produced using the Copy command or the Graphics Exporter.)
Inspector disclosure groups now show disclosure triangles.
Automatic Font Checking. CrystalDiffract 6.5 includes its own "WYISWYG" font menu, as part of the new Text group in the Format Inspector. For this to work correctly, the program has to analyse a list of fonts supplied by the operating system and build previews for each font. Recently, it came to our attention that if any fonts were corrupted (which is not unusual), this would cause the program to crash.
In this release, the program checks each font's validity and, if errors are found, will report a "Font Error", together with the name of the font. The font is then excluded from the font menu. Users should use the Font Book application to search for the afflicted font and either remove or disable it.
Miscellaneous Changes. This version provides more-rigorous import of multi-structure CIF files, resolves a potential symmetry-matching problem and improves pattern sorting.
Multi-structure CIF files that contain one or more structures without atoms (yes, such files do exist!) can now be loaded correctly. The non-atom structures are ignored and any remaining, valid structures, added to the Patterns list.
Fixed an issue with symmetry handling, whereby some symmetry operations with lattice translations were incorrectly identified.
Sorting the Patterns List by title is now case-insensitive.
This version includes important bug fixes and compatibility enhancements and is recommended for all users.
New "Yosemite" Interface. CrystalDiffract 6.5 features a new, brighter user interface, designed to match OS X 10.10 "Yosemite". The window design is lighter and features new colour toolbar icons for improved clarity. The Structures pane uses a new translucent look (requires "Yosemite" for the full impact), with larger icons and clearer text. The Reflexions List uses more vertical padding between rows, for greater legibility. The "Parameters" disclosure buttons have been redesigned to offer greater clarity and elegance; the blue bevel buttons have been replaced by lighter rollover buttons which blend into their control groups.
Tabbed Inspector. The old "Parameters List" has been replaced by a new tabbed "Inspector". This is divided into a "Format" Inspector pane and a "Parameters" inspector pane.
The "Format" pane contains all controls that affect appearance of the plot, including a new Text group with font controls, a new Graph Options group, plus controls for plot colours, styles, scale and offsets.
The "Parameters Inspector" contains all controls for adjusting the simulation or manipulating observed data - e.g., smoothing and background corrections.
Faster Graphics. Major optimizations have been made to accelerate complex graphics - especially when using shadows and data markers. In our tests, plotting data markers is approximately 2.5x faster than before, and combined marker+shadow plotting is 5x faster. Line drawing uses smart path optimization to accelerate plotting speeds - we recorded a speed increase of around 15x for smooth lines. Multi-touch magnification is also much smoother than before.
Scroller. Following customer feedback, we have added a "smart" horizontal scroller control. This appears only when resizing or scrolling, thereby avoiding ungainly screen clutter. When visible, the scroller shows a preview of the entire data range. The scroller "thumb" can be clicked and dragged or one can click to the left or right to continuously scroll.
Graphics Exporter. CrystalDiffract now offers a wide choice of graphics export formats, including Vector (PDF and EPS) and Pixel (TIFF, PNG, JPEG, etc.). Some formats now allow the option of transparent backgrounds. The output size for pixel graphics can be adjusted with a slider control.
Redesigned Loupe. The Loupe tool has had a makeover with improved design, much-more responsive resizing, faster display, keyboard control and a magnification inset giving a frame preview.
The Square Loupe now has a more elegant appearance that shows more of the plot. Both designs are now more responsive, giving a live preview when they are dragged using their their frames or their bottom right-hand corners. Resizing the Loupe has also been improved, with a more responsive multi-touch display.
The Loupe also features a new frame preview mode. Clicking and dragging the "lens" causes the magnified image to be replaced by a representation of the actual area to be magnified. This makes it easier (and faster) to accurately position the Loupe. To see a magnified image as you drag the Loupe, either hold the command key down as you drag the lens, or drag the Loupe's frame.
The Loupe can be moved using the Arrow keys (hold down the shift key for larger steps); the magnification can be changed by using the shift keys with the command key held down; the size of the Loupe can be increased or decreased by holding down the control key and using the up or down arrows.
Preferred Orientation Correction. Following popular demand, CrystalDiffract now offers interactive - and comprehensive - preferred orientation correction. A new Preferred Orientation disclosure group in the Parameters tab offers access to controls for setting the sample geometry: either plates (e.g., clay minerals) or needles packed in a capillary. The preferred orientation direction can be specified as either a lattice plane normal or a lattice vector. (For plates, the plate normal should be used; for needles, the needle axis should be specified.) A slider control provides continuous adjustment of the degree of preferred orientation, from zero (random orientation) to one (all platelets or needles are exactly parallel).
CrystalDiffract uses a weighted Gaussian ("normal") distribution function to model varying distributions of particle orientations (e.g., as visualized in a pole figure). The theoretical basis is as outlined by A. March in 1932 (Z. Kristallogr. 81:285-297). Please note that CrystalDiffract's "alignment" parameter is equal to (1 - R) where R is the March coefficient, which measures the degree of randomness.
Electron Power Diffraction. CrystalDiffract 6.5 can now simulate electron powder diffraction pattern profiles - in addition to X-rays and Neutrons.
Coloured Graph Backgrounds. By default, CrystalDiffract uses transparent graph backgrounds - which you may notice when you copy graphics to another program. To instead use an opaque background, set the Use solid fill checkbox in the new Graph Options group of the Format Inspector. You can change the background colour of the graph using the colour button.
Miscellaneous Changes. This version includes a number of graphics, performance and usability improvements.
Bug Fixes.
Improved Background Manipulation. A number of refinements have been made to the way in which the background "nodes" (which define the background function) are handled.
Background nodes are now created with a constant handle radius, irrespective of the number of nodes, to improve consistency.
Nodes have a minimum x-value of zero (even if the observed dataset extends into negative values). This means that the first background node can always be accessed, without having to apply an x-offset.
Nodes can be edited in Log mode. However, their "tangents" will appear a little strange, as they represent points in linear intensity space.
Miscellaneous Changes. This version includes a fix for reading from certain Windows session files, improvements to reflexion generation, and a fix for a potential crash when trying to display a cursor outside the observed data range.
Topic Navigation Controls for Online Help. CrystalDiffract's Online Help system now includes a navigation bar with controls to expand or collapse all help topics (the "-" and "+" buttons), and buttons to navigate through all help topics sequentially.
Miscellaneous Changes. This version includes a new "Credits" page plus other online help updates, and fixes an issue reading certain CrystalDiffract 6 documents.
Added Support for CrystalMaker 9 Files. CrystalDiffract can now read from the new-format CMDF files generated by CrystalMaker 9 for Mac and Windows.
Improved User's Guide and Tutorial. The User's Guide now includes more detailed descriptions of the Reflexions List, Peak Tips, Multiplicity, and the consequencies of incomplete symmetry. The guide and the tutorial have revised fonts, to fix a display glitch on Windows 8.
Tile and Stack Windows. New commands have been added to the Window menu to let you tile or stack multiple windows on your screen.
Automatic State Restoration Bypass. If a file becomes corrupted and the program quits, the system can keep forcing the program to try to re-open the file, and this can be difficult to stop. We now provide a mechanism to bypass this: hold down the shift key when the program starts up, and previous documents will not be auto-opened.
Miscellaneous Changes. This version includes a new software licensing agreement, minor changes to Online Help, and a bug fix for displaying error alerts.
Miscellaneous Changes. This version includes improvements to the font handling, tutorial, user's guide, plus some minor bug fixes for the Scattering Factors window and the Register command.
Major Improvements to Peak Labelling. This version introduces major new labelling options with significant speed improvements:
Label Overlap Correction. A new Hide Overlapping Labels option (in the Labels group of the Parameters List) prevents weaker reflexion labels from overlapping with stronger labels. The program sorts labels by peak intensity and hides any "weaker" labels that overlap with (stronger) labels. This is a great way for tidying up the display, whilst still allowing the strongest peaks to remain labelled.
Faster Label Display. Peak labels are now rendered much faster (∼ 30x faster), making it easier to manipulate patterns with many labels.
New Label "Frame" Option. Labels can now be displayed with a rounded rectangle frame.
Pattern Colour Reset. Label colours can be reset to their respective pattern colours, using the new Reset to Pattern button in the Labels group.
Workaround for "Mavericks" Text Bug. Apple has introduced a bug in OS X 10.9 "Mavericks" that affects the display of overbar characters in CrystalDiffract. Despite us reporting this bug to Apple, prior to the release of Mavericks, Apple has been slow to respond and has refused to provide a timescale for fixing this issue. In the meantime, we have devised a workaround, using a different rendering algorithm for "Mavericks".
Miscellaneous Changes
Peak Tips are now tinted, to make it easier to tell which pattern a given tip is labelling.
CrystalDiffract documents now record the open/closed state of Parameter groups.
Unique pattern names are now applied, when loading new patterns into an existing window.
Invalid thermal ellipsoids are now detected at file import, and a warning dialog displayed.
Fixed a problem with reading mixture groups from a document.
Fixed a possible hang when loading CMTX files with site occupancy or thermal ellipsoid data.
State-of-the-art design. All-new object-oriented design, developed from scratch, and without compromise, using Apple's native "Cocoa" development environment (Objective-C). 64-bit application with multi-processor support, offerning massive speed improvements for intensity calculations. Multi-touch: intuitive zoom, scroll using trackpad. Undo/Redo menu commands. Drag-and-drop patterns between windows. Full-screen mode, including "Spaces" support.
Beautiful new interface. Sleek multi-pane window layout with intuitive multi-structure Patterns List and real-time Parameters List with live adjustments. Search and find reflexions using the integrated search field; double-click listed reflexions to show their peaks. Cursor tool with info display in Legend. Expandable peak tips: highlight reflexions and their properties as you move the mouse. Interactive Ruler: making measurements even easier. High-resolution Loupe: see more without changing the scale. Scattering Factors window, with live visualization and editing. New Preferences window.
Stunning graphics to go. Retina graphics. Copy/export/drag-and-drop graphics from diffraction view or atomic scattering factor graph. Wide choice of line and marker styles for graphs. Control font sizes and styles. New labelling options, including rotation, arrows and positions. New Film display modes: Negative, Positive, Fire, Ice, Rainbow.
Sophisticated simulations. Q-space ( (2π/d) axis option. Logarithmic y-axis option. Separate simulation and axis display options (e.g., simulate time-of-flight diffraction, but plot data as a function of 1/d). Variable peak widths for time-of-flight simulations (resolution function, Δd/d). Wider d-spacing range for default calculations (higher-angle data). Reflexions grouped by symmetry, rather than just d-spacing. Export diffraction profiles for simulated mixtures. Toggle atomic displacement parameters ("thermal ellipsoids") on or off.
Dynamic mixtures. Easy drag-and-drop mixture editing: drag-and-drop patterns into Mixture "folder" groups in the Patterns List. Combine observed & simulated patterns in the same mixture. Visualize multiple mixtures/separates in the same window.
Stand-alone. Integrated crystal editor: create new crystal structures, with full symmetry handling - no other software required. (CrystalDiffract 6 will also simulate diffraction patterns directly from CIF, STRUPLO or CMTX files, in additional to CrystalMaker binary files.) Integrated data editor: create new data files directly within the program (or load data from ASC or XY text files).
Flexible data import/export. Imports Rigaku-Scintag "ASC" diffractometer files (in addition to standard "XY" data files). Imports and exports crystal structure data to and from CIF and CMTX text files (also imports STRUPLO crystal files). Exports sorted reflexions lists, diffraction profiles and Structure Factor tables. Direct visualization link with CrystalMaker: select a pattern in CrystalDiffract, and with a single menu command, visualize its structure in CrystalMaker.
Powerful data handling. X-Value scaling for observed data. Background subtraction for observed data, using intuitive Bézier-curve manipulation. Data smoothing for observed data, using a fast bilinear model.
Mavericks Text Rendering Bug. There is a bug in text rendering on the first public version of OS X 10.9 "Mavericks". This affects the display of overbar characters in CrystalDiffract. We did notify Apple of the bug before the public launch of Mavericks, but it may take some time for them to fix the bug. We're hoping that they will do this promptly, as it probably affects other high-end software. In the meantime, we do have the option of a workaround, although this isn't particularly elegant. We are currently awaiting a response from Apple on timescales.