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CrystalDiffract Changelog

What's new in CrystalDiffract 6.7.1

Oct 5, 2017
  • 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.

New in CrystalDiffract 6.7.0 (Jul 6, 2017)

  • 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.

New in CrystalDiffract 6.6.3 (Mar 1, 2017)

  • 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.

New in CrystalDiffract 6.6.2 (Jan 9, 2017)

  • 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 Reflections 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 reflections in the Reflections Limits sheet.
  • Reading CMTX files with saved origin shifts no longer causes a freeze.

New in CrystalDiffract 6.6.1 (Oct 10, 2016)

  • 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 miscellaneous 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.

New in CrystalDiffract 6.6 (Jun 30, 2016)

  • 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 interatively 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.

New in CrystalDiffract 6.5.5 (Jan 26, 2016)

  • 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.

New in CrystalDiffract 6.5.4 (Nov 20, 2015)

  • 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.

New in CrystalDiffract 6.5.3 (Aug 12, 2015)

  • 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.

New in CrystalDiffract 6.5.1 (Jun 10, 2015)

  • This version includes important bug fixes and compatibility enhancements and is recommended for all users.

New in CrystalDiffract 6.5 (Apr 20, 2015)

  • 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:
  • Dynamical slider limits are now used for the Y-Scale slider in the Position & Scale group of the Parameters Inspector.
  • Smart scroll limits. CrystalDiffract now uses the actual x-axis data range (rather than the theoretical data range) when limiting the maximum or minimum scroll limits.
  • Greatly-improved shadow rendering for patterns using data markers. A single shadow is now rendered for the entire pattern, rather than having multiple (and overlapping) shadows for each and every data marker.
  • Mixture phase proportions are now shown in the Legend.
  • Faster drag-and-drop. Dragging a pattern over a mixture group in the Patterns List is now much smoother.
  • Easier resizing of the Reflexions List. The "resize" cursor now appears over a larger region between the Diffraction pane and Reflexion List.
  • Bug Fixes:
  • Online Help now works correctly.
  • Patterns List checkboxes now render in the correct colours on "Yosemite".
  • Fixed an issue with cursor display for observed datasets with variable x intervals.
  • Cursor boxes no longer appear when printing.
  • Autoscaling for multiple-dataset windows now works correctly.
  • Switching from Circular to Square Loupe designs no longer results in an outline of the former shape remaining on screen.
  • A "resize" cursor no longer appears when hovering over the left-hand edge of the Inspector/Parameters pane.
  • Fixed a performance issue with peak overlays. In some cases when a peak overlay extended beyond the top of the y-axis, performance could suffer.
  • Window sheets now correctly apply all settings. In previous versions, editing data by tabbing between text fields could result in the last-edited field losing any changes.
  • The "revert changes" option no longer causes the program to crash on quitting.
  • Suppressed the "Do you want to save?" prompt when trying to close an empty window.
  • Fixed a problem with showing a smoothed observed pattern minus background.
  • Peak labels are again correctly displayed for neutron time-of-flight diffraction plots.
  • CrystalMaker text files (CMTX) with non-primitive spacegroups are now correctly handled, with a full set of lattice operators used for atom generation.
  • Intensity calculations using Uiso parameters now give the correct intensities. Earlier versions of the program mistakenly applied Biso values, resulting in (very-slightly) higher calculated intensities.

New in CrystalDiffract 6.0.5 (Jul 11, 2014)

  • 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.
  • CrystalDiffract 1 for Windows session files can now be read correctly.
  • Fixed a rare issue with reflexion generation which could result in some missing reflexions for high-symmetry structures.
  • Fixed a potential crash when trying to display the cursor outside the data range of an observed diffraction pattern.

New in CrystalDiffract 6.0.5 (Jul 11, 2014)

  • 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.
  • CrystalDiffract 1 for Windows session files can now be read correctly.
  • Fixed a rare issue with reflexion generation which could result in some missing reflexions for high-symmetry structures.
  • Fixed a potential crash when trying to display the cursor outside the data range of an observed diffraction pattern.

New in CrystalDiffract 6.0.4 (Apr 9, 2014)

  • 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:
  • CrystalDiffract 6 documents with saved crystal structures containing atomic displacement parameters ("thermal ellipsoids") can now be read successfully. These data were correctly saved, but incorrectly read back into the program, resulting in a blank document. This issue has now been resolved in version 6.0.4.
  • The "About CrystalDiffract" window now includes a "Credits" button.
  • Minor updates have been made to the Online Help files.

New in CrystalDiffract 6.0.3 (Mar 25, 2014)

  • 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:
  • New software licensing agreement. (This will be displayed when you install a newer version of the software, and you must agree to it before proceeding to use the software.)
  • Minor changes to Online Help to fix an issue with rendering help files on Windows.
  • Fixed a potential crash when displaying error alerts.

New in CrystalDiffract 6.0.2 (Dec 27, 2013)

  • 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.
  • Added font substitution when reading a CrystalDiffract document saved with unsupported fonts.
  • Corrected the out-of-date URL used in the Help > Register command.
  • The Scattering Factors Import command now works correctly.
  • Minor changes and corrections to the User's Guide and Tutorial.

New in CrystalDiffract 6.0.1 (Nov 19, 2013)

  • 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.

New in CrystalDiffract 6.0.0 (Nov 19, 2013)

  • 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.

New in CrystalDiffract 5.2.6 (Jan 3, 2013)

  • Miscellaneous Changes. This version has a new Show/Hide Toolbar command, revised update checking mechanism, and fixes potential problems reading from session files that originate on a Windows computer.
  • A new Show Toolbar command has been added to the Window menu. This will be helpful for users of OS X "Lion" and "Mountain Lion", as the handy lozenge-shaped toolbar button no longer appears on the top-right corner of the window.
  • Fixed a cosmetic problem reading from CrystalDiffract for Windows session files: some interface checkboxes appeared in an indeterminate state, after reading in a session file saved on Windows.
  • Fixed a display glitch with the Patterns List popup colour menus, when viewed on a "Retina Display". The colour swatches were drawn too small, but this has now been resolved.
  • The Check for Updates Automatically command has been renamed "Automatic Update Notification", to better reflect its true function.

New in CrystalDiffract 5.2.5 (Jul 6, 2012)

  • Miscellaneous Changes. This version is now code signed and includes a revised licensing agreement:
  • All our Mac applications are now code signed, which will facilitate access for users running OS X "Mountain Lion" or later.
  • Our licensing agreement has been reworded to improve clarity and better differentiate our Personal licenses from multi-user licenses.

New in CrystalDiffract 5.2.4 (Jan 5, 2012)

  • Updated Neutron Scattering Lengths:
  • The neutron scattering lengths for Carbon and Helium have been updated (a minor error of 0.15% in the value for Carbon was found). The values for Sm and Dy have also been updated to give the weighted average of the natural isotopic values.
  • Improved Documentation:
  • The User's Guide, Tutorial and Online Help have all been updated for this release.

New in CrystalDiffract 5.2.3 (Sep 16, 2011)

  • Improved window closing commands. Three new menu commands have been added to the File menu, for closing one or more windows:
  • Close Without Saving (cmd-ctrl-W)
  • Close All (cmd-opt-W)
  • Close All Without Saving (cmd-opt-ctrl-W)
  • These commands might be useful in presentations or teaching classes, when one needs to rapidly exit the software without "save file" alerts.
  • Please note that these are dynamic menu items and will appear when holding down the appropriate modifier keys, such as control and/or option.
  • Improved window sizing on multiple monitors. Previous versions of CrystalDiffract limited the maximum window size to the available space on the primary monitor. If a window were moved to a secondary monitor, it could not be enlarged, even if the monitor had a higher resolution than the primary monitor. These restrictions have been removed in this version, and windows can be freely resized/zoomed.
  • Miscellaneous Changes. This version includes minor changes to:
  • "Save File" prompts are now displayed for any unsaved changes, when quitting the program.
  • Improved network licence checking, to prevent spurious "licence violation error" alerts when the program is re-launched following a crash.
  • Fixed a very-rare problem caused by a unit cell with dimensions smaller than the wavelength.

New in CrystalDiffract 5.2.2 (Jul 22, 2011)

  • Streamlined User's Guide. The CrystalDiffract User's Guide has been streamlined to make it easier to use, with key topics presented at the start of the guide.
  • Standalone Tutorial. The CrystalDiffract Tutorial, which was previously part of the User's Guide, has now been moved to a separate document, and can be accessed via the new Help > Tutorial command.
  • Improved Support Commands. The Help > Request Technical Support command now assists you by pre-loading important parameters into the support form, including the program name and version, its serial number, plus your operating system name and version.
  • A new Help > Register CrystalDiffract command provides assistance in the registration process, supplying the program name, its serial number, and your operating system to the online registration form.
  • A "serial number" is now displayed in the "About" screen (CrystalDiffract > About CrystalMaker, Mac; Help > About CrystalDiffract, Windows). This serial number is unique to your licence, and can be used in place of the licence code, when requesting technical support (please don't forget to specify "Mac" or "Windows" though!).

New in CrystalDiffract 5.2.1 (Mar 4, 2011)

  • Improved Preferences. A new CrystalDiffract > Apply Preferences command allows you to quickly update a diffraction window using the current preferences. You can, for example, edit simulation preferences such as the minimum d-spacings and maximum numbers of diffraction peaks, then have these applied to the current window. This saves having to load your data into a new window to take advantage of changed preferences.
  • Improved handling of thermal ellipsoid data. When reading a CrystalMaker file, CrystalDiffract now verifies that at least one, valid, set of atomic displacement parameters ("thermal ellipsoids") is present. This improves performance for structures with no atomic displacement parameters. The Edit Crystal sheet/dialog now clearly indicates absent temperature factor data, using a dot "." symbol.
  • Miscellaneous Changes. This version includes minor changes to:
  • Improved tickmarks for reciprocal d-spacing plots.
  • Removed the (obsolete) "Relatives Intensities" checkbox from the Preferences dialog.
  • Fixed an issue with the Preferences dialog, where the profile type wasn't being correctly set.
  • Minor updates to the User's Guide, referring to the Patterns List.
  • The Licence Agreement is now displayed using clearer text.

New in CrystalDiffract 5.2.0 (Nov 8, 2010)

  • Fast Session Files. Session files created by this version now include all reflexion data, thereby allowing near-instant loading of a saved experiment. (Previous versions saved structural data, but had to recalculate intensities as the session was loaded, which could take some time, especially for multi-structure sessions.)
  • All Diffraction Patterns Saved. Any diffraction patterns which have been hidden (unchecked) are now automatically saved in the Session file. (Previously, only visible diffraction data were saved.). If a session contains one or more patterns which have never been plotted (i.e., they correspond to unprocessed crystal or data files), the program will - as an option - load each file and process the diffraction data, prior to saving the session file.
  • Improved Patterns List. The "Structures List" of previous versions is now renamed as the "Patterns List", to better reflect its content, which can include both simulated diffraction patterns (from a CrystalMaker "crystal" file), or an observed diffraction pattern (from a text file). The Patterns List Actions menu items have been reorganised and, in some cases, renamed, to improve clarity. Individual menu items are now correctly enabled or disabled, depending on which patterns are currently selected - and various intrusive dialogs have been removed.
  • Rename Diffraction Patterns. The names of individual patterns can now be edited: simply select a pattern in the Patterns list, then click on it with the mouse (or press the Enter or Return keys on your keyboard), and type a new name. Click outside the editing field to end the edit, or press Enter or Return. To cancel an edit, press the Escape key.
  • Duplicate Diffraction Patterns. A new Duplicate command has been added to the Patterns List Actions menu. This will duplicate - and intelligently-rename - any selected Patterns List entries (including simulated and observed patterns). This command will be very useful when experimenting with different Parameter settings. One can keep a pristine, original, pattern, then work with a copy, so that any changes are immediately apparent.
  • Improved Memory Handling. Previous versions could crash if a maximum number of reflexions had not been defined (and a structure with a large unit cell was being processed). The new version handles memory allocation more intelligently and will also warn the user, via an alert, if the current settings are likely to result in an excessive number of reflexions being generated.
  • New Edition of the User's Guide. The User's Guide has been expanded from 36 to 46 pages, in a major new edition. This includes a detailed introduction to the program, and to powder diffraction in general, with extra sections covering use of the Parameters- and Patterns Lists, plus large numbers of new figures.
  • Miscellaneous Changes:
  • This version includes a plethora of miscellaneous improvements and bug fixes.
  • Improved cursors, using higher-quality graphics, and modernized code. A new "Info Tool" cursor has also been added.
  • On Mac OS X 10.6 "Snow Leopard", file navigation dialogs are now dismissed as soon as a button is clicked, so that progess information can be viewed more easily.
  • Sessions which have one or more patterns, but none plotted, can now be saved.
  • Standard file extensions are now automatically removed when a pattern is loaded. Recognized extensions include .crystal, .cmdf, .cmd5, .txt and .dat.
  • Changed the keyboard shortcut for the Edit > Diffraction Data command from command-D (which conflicted with the shortcut used by file navigation dialogs) to command-shift-D.
  • Revised the intensity calculation for angle-dispersive neutron diffraction. A polarization correction is no longer applied to the neutron intensity, as this turns out to be inappropriate. (The correction was never applied to time-of-flight diffraction.)
  • Improved drag-and-drop, to prevent invisible files from being added, in the rare cases where Mac files had been copied to a Windows machine and back again.
  • Modernized code for drag-and-drop, using new system tools and Core Graphics drag highlight.
  • The Edit Crystal sheet can now be resized horizontally, so that atomic displacement parameters (if present) can be viewed.
  • Fixed a problem reading certain text files with blank file-type information and upper-case file extensions.
  • Fixed a problem with the Patterns List Actions > Hide command (formerly: Remove From Diffraction), which could cause the program to crash in some cases.
  • The file extension ".crystaldiffract" is now supported, for use with session files. This is in addition to the (default) ".crdf" extension.
  • The Parameters List is now correctly updated when patterns are selected, deselected, or removed from the plot.
  • Hiding all diffraction patterns no longer resets the window title.
  • Text fields in sheet windows are now correctly highlighted.
  • Various cosmetic issues with the window Grow box, Status- and Parameter regions have been fixed.

New in CrystalDiffract 5.1.9 (Jun 16, 2009)

  • Improved window layout. The diffraction window has a sleek new look, with a "transparent" grow box. The shadows under the graph and residual areas has been restored when running under Mac OS X "Leopard".
  • Improved Network Checking. The program's network checking procedure (which compares usage with the licensed limit) has been strengthened, and now correctly takes account of the software platform being used.
  • Miscellaneous Changes. This version includes numerous "under the hood" changes, plus a few bug fixes:
  • A spurious error message reporting "invalid temperature factors" has been fixed.
  • A duplicate keyboard shortcut on the Plot Styles submenu has been removed (this conflicted with the Diffraction > Film command).
  • Online help and the user's guide have both been updated for this release.

New in CrystalDiffract 5.1.8 (Jan 5, 2009)

  • Improved support for massive structures. Earlier versions of the program could run out of memory when calculating diffraction patterns from massive structures and/or materials with large unit cells. CrystalDiffract now detects this condition and will automatically reduce the range of hkl values to ensure that a calculation can proceed.
  • A second improvement is the removal of a "hard-wired" limit to the maximum number of merged reflexions (3,000), making it possible to work with very-high-angle reflexions for massive structures. (Note: users can control the maximum number of unmerged, "working", reflexions, via the Preferences command; however, once reflexions have been merged into a 1-d trace, the fixed limit meant that some data were not plotted.)
  • Expanded User's Guide. The PDF User's Guide has been updated and expanded, with the addition of an index.
  • Authentication during Installation. Non-admin users can now install a multi-user licence, by entering an administrator name and password.
  • A rare problem with "phantom" peak markers being displayed at low angles has now been resolved. These markers were displayed at positions not corresponding to any known peaks, and were an artifact caused by integer-overrun from very-high angle data.
  • Users with expiring licences will now be reminded, during program startup, once the expiry date is within 10 days.
  • The program now verifies that any atomic displacement parameters are valid, before proceding to calculate diffraction patterns. This avoids a problem with infinite peak intensities!
  • Licensing data are now correctly saved, even if the licence code was entered without the use of dashes.
  • Resetting the licence (e.g., when upgrading from a Personal to a Group licence) now results in the new details being recognized on startup. Please note that you may require administrator privileges when changing licensing data.
  • The licence agreement window has been updated and now permits resizing.

New in CrystalDiffract 5.1.7 (Jul 24, 2008)

  • New Licence Code Support. This version of CrystalDiffract supports the new extended licensing introduced with CrystalMaker 8 for Mac. This now makes it possible to use the software in multi-user environments without each user having to re-enter the licence code. Existing users, with old-style licence codes, who wish to enable this feature will need to contact us to arrange for a new licence code.
  • When running in Full Feature mode, a new Reset Licence command is available, allowing users to edit their personalization data and enter a new licence code (e.g., to replace an expired annual licence code).
  • A new What's New item has been added to the Help menu, providing direct access to a list of the major program changes.
  • The licence agreement has been brought up-to-date.
  • An incorrect Buy Online link in the Demonstration Alert has been corrected.
  • The program's startup behaviour has been modernised, using new system calls to replace older functions. Note that we now require a minimum system version of Mac OS X 10.4.0 ("Tiger").
  • Network licence checking is now available with this version.

New in CrystalDiffract 5.1.6 (Feb 26, 2008)

  • Export File commands. A problem that caused the new File > Export submenu to appear dimmed, has been fixed.
  • Updated User's Guide and Help Files. CrystalDiffract's Online Help files have been extensively updated. Various (minor) changes have also been made to the PDF User's Guide.
  • Updated Examples Files. The CrystalMaker binary files included as examples have been updated using new CrystalMaker 8 data tags, thereby making providing richer "Spotlight" searches.

New in CrystalDiffract 5.1.5 (Feb 8, 2008)

  • Updated Documentation. Sections of the Online Help and the PDF User's Guide have been updated for this release. This also includes the licence agreement, which now includes reference to our new Classroom and Site Licences.
  • Updated "About" box. The "About CrystalDiffract" window has been redesigned to provide a fresher look. Buttons provide quick access to credits and licensing information, as well as to our website.
  • CrystalDiffract now supports the use of ".crystal" file extensions for CrystalMaker binary files.
  • A problem with the exported Universal File Type definition for CrystalMaker "CMDF" files has been resolved.
  • Session files saved by the Windows version are now correctly positioned on the Mac.