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CrystalDiffract Changelog

What's new in CrystalDiffract 7.0.1

Feb 19, 2024
  • 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.

New in CrystalDiffract 7.0.0 (Jan 14, 2024)

  • 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 ? / ? < 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).

New in CrystalDiffract 6.9.3 (Nov 2, 2021)

  • CMTX files containing numeric site labels (or labels whose first character begins with a numeral) can now be imported safely.
  • 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.)

New in CrystalDiffract 6.9.2 (May 17, 2021)

  • 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.

New in CrystalDiffract 6.9.1 (May 17, 2021)

  • 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.
  • Custom atomic scattering factors can now be saved as preferences.
  • 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.
  • This version includes additional stability improvements and integrity checks to ensure safe operation.

New in CrystalDiffract 6.9.0 (Mar 2, 2021)

  • 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.
  • 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.
  • 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.
  • Fixed an issue reading from legacy session files.

New in CrystalDiffract 6.8.4 (Jun 3, 2020)

  • This is a minor update which improves the ability to edit parameters in the Inspector: allowing direct editing of entries (via the text fields) that lie outside the slider limits.

New in CrystalDiffract 6.8.2 (May 31, 2019)

  • 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 Intensity Generation. Calculation of reflexion intensities is faster, particularly for very-high-symmetry structures.

New in CrystalDiffract 6.8.0 (Jan 16, 2019)

  • "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. 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.
  • 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.
  • 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.

New in CrystalDiffract 6.7.4 (Sep 12, 2018)

  • 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.
  • 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.
  • The "Labels" group in the Format Inspector has been renamed as "Peak Labels", for greater clarity.
  • Peak highlighting is now only enabled for visible (checked) patterns.
  • Fixed bug showing the ruler at startup (preferences).
  • Fixed occasional crash calculating diffraction from CrystalMaker.

New in CrystalDiffract 6.7.3 Build 300 (Jan 17, 2018)

  • Miscellaneous Changes. This version includes minor bug fixes plus documentation updates:
  • The cursor is not displayed correctly when there are no points.
  • CIF files with thermal ellipsoid data now load correctly.
  • Improved error management: a new button has been added to the About dialog to show the crystaldiffract.log file in the Windows File Explorer.
  • Updated online help with larger text and a cleaner layout.
  • Minor updates to the Tutorial and User's Guide.

New in CrystalDiffract 6.7.2 Build 300 (Oct 5, 2017)

  • Miscellaneous Changes. This version includes updates to documentation and bug fixes.
  • Updated User's Guide with new screenshots and textural improvements.
  • CIF and CrystalMaker text (CMTX) files with thermal ellipsoid data are now loaded correctly.
  • Mixture proportions and Y-offsets are now correctly applied when loading a CrystalDiffract document.
  • A crystal structure with large numbers of symmetry operators will now be correctly read from a CrystalDiffract document.

New in CrystalDiffract 6.7.1 Build 300 (Aug 14, 2017)

  • Miscellaneous Changes. This version includes improved window sizing on smaller screens and fixes a problem reading from CrystalMaker text files (".cmtx").
  • When opening a new window on a smaller screen, such as a Microsoft Surface Pro, the window is sized to fill more of the available space. (On larger screens, windows are sized to 50% of the available screen width and height.)
  • Fixed a bug reading from CrystalMaker text files ("CMTX") which caused incorrect diffraction patterns to be generated in some cases. (Please note: this issue involved only CMTX files; diffraction from CIF, CMDF or CMDX files was not affected.)
  • Fixed an issue with some stepper controls in the Inspector's Plot and Text disclosure groups.

New in CrystalDiffract 6.7.0 (Jul 3, 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 formatting enhancements for more effective display on Windows.
  • 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.
  • Fixed a problem reading observed data in exponential notation.
  • Fixed a problem interpreting site occupancies when the crystal structure is edited in the program.

New in CrystalDiffract 6.6.5 (Feb 3, 2017)

  • Improved Online Help:
  • When running the software on Windows 10, a security alert no longer appears for any of the online help pages.
  • Miscellaneous Changes. This includes minor fixes and performance enhancements.
  • 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.
  • The Ruler overlay's vertical horizontal cursor now functions correctly.

New in CrystalDiffract 6.6.4 (Oct 21, 2016)

  • Customize program settings (Preferences).
  • Export diffraction data.
  • Print at high resolution.
  • Copy and export graphics.
  • Receive technical support (registered users only).
  • 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.
  • Improved Modal Dialogs All modal dialogs now include titlebars with close boxes. These are now moveable, and have a more-familiar Windows appearance.
  • 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.
  • The Preferences, Crystal Editor and Data Editor windows now work better on lower-resolution displays.
  • The Patterns List now correctly truncates long pattern names.
  • Symmetry data (general equivalent positions) presented using upper-case characters, are now read correctly from CIF files.
  • 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.
  • Old CrystalDiffract session files can once again be read correctly.

New in CrystalDiffract 6.6.3 (Sep 15, 2016)

  • Miscellaneous Improvements:
  • This version includes miscellaneous improvements relating to spacegroup recognition, loading of thermal ellipsoids and reading/writing of session files.
  • Session files can now be read correctly by the Mac version (if you have any session files generated by CrystalDiffract 6.6 for Windows, we recommend that you re-save them, to ensure future compatibility).
  • Spacegroups are now correctly detected from input data.
  • Editing of crystal structures with thermal ellipsoid data now works correctly.

New in CrystalDiffract 6.6.2 (Sep 15, 2016)

  • Drag-and-Drop Between Windows:
  • Diffraction patterns can now be dragged-and-dropped from one window to another. Simply select one or more patterns from the Patterns List, and drag into a second CrystalDiffract window.
  • Miscellaneous Changes:
  • This version includes fixes for dual-wavelength display, the Scroller View and text formatting for observed data.
  • An issue with dual-wavelength radiation has now been fixed.
  • The Scroller View is now updated correctly and more frequently.
  • Observed data can be loaded from any plain-text file, regardless of the line-ending format (e.g., Mac, Unix or Windows).

New in CrystalDiffract 6.6.1 (Sep 15, 2016)

  • Improved Preferences Panel:
  • The Preferences panel has been redesigned to offer a clearer indication of which tab is active. An issue with resizing on low-resolution screens has also been addressed.
  • New File Associations Panel:
  • A new panel has been added which allows users to specify which file types should be automatically opened by CrystalDiffract. The panel can be accessed via a new Edit > File Associations command.
  • Miscellaneous Changes:
  • This version includes some miscellaneous changes relating to installation. This version also incorporates a series of minor updates made since the previous version's release, which addressed some licence-code verification errors.
  • The licensing dialog will no longer treat a blank "Institution" as an error (although we still recommend that you enter your full details).
  • If you have a Department or Campus Site Licence, you now have the option of installing the software remotely, via a command-line script. We have also added remote licensing - again, this applies only to site licences. Personal and Group licence holders must install the software directly.

New in CrystalDiffract 6.6.0 (Jul 22, 2016)

  • CrystalDiffract 6.6 has been entirely rewritten, from scratch, for this release, using the very-latest Microsoft .NET frameworks for optimum performance and a seamless user experience.
  • 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 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.
  • 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 28, 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. This version includes auto-scaling of observed patterns, improved peak tips, and addresses issues with drag-and-drop and changing the simulation type.
  • Observed patterns are now automatically scaled when loaded into a window with one or more pre-existing crystal patterns. The intention is to make it easier to compare observed datasets with simulated patterns (which may use a very-different intensity scale). This now brings the Windows version into line with the Mac version.
  • Improved peak tip design, which expands or contracts, depending on content.
  • Fixed a rare issue with drag-and-drop, which caused the program to close itself.
  • 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 21, 2015)

  • This version includes improved behaviour for the "Delta" peak function and minor bug fixes.

New in CrystalDiffract 6.5.3 (Aug 12, 2015)

  • This version includes higher-resolution profile export and preference saving:
  • Improved the resolution of output profiles by a factor of 4.
  • Fixed the Click sound option in the preferences, such that it now has an effect.

New in CrystalDiffract 6.5.2 (Jun 10, 2015)

  • This version includes miscellaneous bug fixes affecting printing and import of text structure files:
  • Printing now works correctly.
  • The legend now only displays visible patterns in graph mode.
  • CIF files now import symmetry and thermal ellipsoid data correctly.
  • Newly opened files are now autoscaled in the y direction.

New in CrystalDiffract 6.5.1 (Jun 6, 2015)

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

New in CrystalDiffract 6.5.0 (Apr 20, 2015)

  • New Interface: CrystalDiffract 6.5 features a new, brighter user interface with colour toolbar icons for improved clarity, plus improved Structures and Reflexions Lists. 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.
  • 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 (WMF) 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.
  • Loupe: We have added a Loupe tool to the Windows version, with a choice of Circular or Square variants. Both designs give a live preview when they are dragged using their their frames or their bottom right-hand corners.
  • The Loupe also features a 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.
  • Patterns can now be dragged-and-dropped from one window (Structures List) to another.
  • 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.
  • Mixture phase proportions are now shown in the Legend.

New in CrystalDiffract 6.0.6 (Mar 24, 2015)

  • Miscellaneous Changes: This version includes miscellaneous bug fixes:
  • The Edit Crystal dialog no longer adds a new site to a crystal each time it is opened.
  • Energy Dispersive Diffraction now uses the correct value for 2θ, and displays the correct values.
  • Lattice types are again correctly interpreted when simulated diffraction data.

New in CrystalDiffract 6.0.5 (Jul 12, 2014)

  • Easy control over fonts and sizes. Following popular request, CrystalDiffract for Windows now includes a new Edit > Fonts command, allowing you to change the font used for labelling your diffraction patterns.
  • 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 workaround for File dialogs on Windows XP, plus improvements to reflexion generation for high-symmetry structures.
  • File dialogs have been redesigned to ensure backwards compatibility with Windows XP.
  • Fixed a rare issue with reflexion generation which could result in some missing reflexions for high-symmetry structures.

New in CrystalDiffract 6.0.4 (Jun 11, 2014)

  • Workaround for 64-bit shell extensions issue. Earlier versions of CrystallDiffract 6 for Windows had intermittent issues running on certain 64-bit systems, caused by third-party shell extensions written in the Microsoft Dot-Net framework. This version of CrystalDiffract uses a workaround to allow it to coexist with such extensions.

New in CrystalDiffract 6.0.3 (Apr 23, 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.
  • Rigaku-Scintag ASC Support. CrystalDiffract for Windows now supports the Rigaku-Scintag "ASC" diffractometer format.
  • Miscellaneous Changes. This version includes updates to the User's Guide and Tutorial, a new Ruler contextual menu, and improvements to simulated films.
  • 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.)
  • Fixed memory issues associated with closing windows.
  • Updated menu items.
  • Improved trackpad scrolling to ensure more intutive behaviour: e.g., scrolling up expands the y-axis, rather than compressing it.
  • Corrected an issue with the Instrument group of the Parameters pane; the Radiation popup now works correctly.

New in CrystalDiffract 6.0.2 (Mar 27, 2014)

  • Improved Help Viewer: The Help Viewer has revised JavaScript code to improve backwards-compatibility for older versions of Internet Explorer (to version 9). The "back" and "forwards" buttons now function correctly on older systems. We have also changed the behaviour of the view, so that it no longer saves the last-visited page, and instead resets to the home page whenever it is closed and re-opened.
  • Miscellaneous Changes: This version includes updates to the User's Guide and Tutorial, a new Ruler contextual menu, and improvements to simulated films.
  • The User's Guide and Tutorial have been updated, and a font-display issue has been resolved.
  • Session files can now be dropped into the Patterns pane.
  • Right-clicking on the Ruler tool now displays a Ruler-specific contextual menu.
  • The calculation of intensities in diffraction films has been corrected, and the lines are now much more visible.

New in CrystalDiffract 6.0.1 (Mar 27, 2014)

  • Scattering Factors Graph: The Scattering Factors palette window now displays the selected factors in a graph in the upper half of the window. A splitter can be used to adjust the relative sizes of the graph and the data list view. The graph can be exported or copied to the clipboard using the contextual (right-click) menu.
  • File Compatibility: Fixed a problem which prevented reading of binary files created by CrystalMaker for Windows.

New in CrystalDiffract 6.0.0 (Mar 27, 2014)

  • State-of-the-art design: 64-bit application with multi-processor support, offering massive speed improvements for intensity calculations. Multi-touch: intuitive zoom, scroll using trackpad. Drag-and-drop patterns between windows.
  • 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 reflations using the integrated search field; double-click listed reflections to show their peaks. Cursor tool with info display in Legend. Expandable peak tips: highlight reflations and their properties as you move the mouse. Interactive Ruler: making measurements even easier. Scattering Factors window with easy editing. New Preferences window.
  • Stunning graphics to go: 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 labeling 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). Reflations 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 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 reflations 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 bi-linear model.

New in CrystalDiffract 1.4.11 (Sep 24, 2013)

  • Miscellaneous Enhancements:
  • This release contains a few improvements to the handling of sample strain values, and to the display of preferences on non-Roman systems:
  • Fixed a problem which caused the Preferences dialog panes to be sized incorrectly on Japanese (or any non-Roman language) systems.
  • Strain percentage values entered via the Percent Strain dialog and Parameters window Strain item are now correctly handled.

New in CrystalDiffract 1.4.10 (Sep 17, 2013)

  • A problem which caused an invalid licence code error when running the Full Installer on existing installations has been fixed.
  • Information regarding the Uninstaller is now correctly written to the Registry when a reboot is required following installation or updating.
  • Fixed bug in installer which caused the check for All User installations to fail; app exit code now distinguishes between an app that was already licensed and one that has just been licensed.
  • When installing on Windows XP systems with the File Associations option selected, the user will no longer have to deal with the Run As dialog and risk seeing spurious crash alerts.
  • NOTE: When performing the Edit > File Associations command on Windows XP systems, the Run As dialog will be displayed by the operating system. You must un-tick (clear) the 'Protect my computer and data from unauthorized program activity' checkbox, or file associations will not be set and a spurious 'application crashed' alert will appear.

New in CrystalDiffract 1.4.9 (Feb 2, 2013)

  • This release fixes a problem that could cause long-term application instability.

New in CrystalDiffract 1.4.8 (Jan 25, 2013)

  • Automatic update checking is now performed even if the application is launched via drag-and-drop or double-clicking of data files.
  • Miscellaneous minor stability improvements.

New in CrystalDiffract 1.4.7 (Nov 23, 2012)

  • File Association Support:
  • The Installer and Updater now allow the user to fine-tune file associations. Choosing the File Association component during installation or update brings up the File Associations dialog, which allows you to specify which document types are opened by default by CrystalDiffract.
  • You can also do this from within the application by choosing Edit > File Associations.
  • Toolbar Captions Fixed:
  • The captions on the Film/Graph and Mix/Unmix toolbar buttons now reflect the state of the button correctly.

New in CrystalDiffract 1.4.6 (Oct 8, 2012)

  • File Association Support:
  • The Installer and Updater now allow the user to fine-tune file associations. Choosing the File Association component during installation or update brings up the File Associations dialog, which allows you to specify which document types are opened by default by CrystalDiffract.
  • You can also do this from within the application by choosing Edit > File Associations.
  • Toolbar Captions Fixed. The captions on the Film/Graph and Mix/Unmix toolbar buttons now reflect the state of the button correctly.

New in CrystalDiffract 1.4.5 (Jan 6, 2012)

  • Miscellaneous Changes:
  • Right-clicking in the Help Viewer window now displays a contextual menu
  • The Unlock Application and Reset Licence commands are now separate menu items. Reset Licence now displays a Delete Licence button in the Personalisation dialog; clicking this will erase all licensing information and return the application to Demo mode

New in CrystalDiffract 1.4.4 (Jan 6, 2012)

  • Editable Site Occupancies. Site occupancies can now be edited in the Edit Crystal dialog. For example, you could now define a disordered site by changing its occupancy from "Si 1.0" to "Si 0.5 Al 0.5". You would then be able to use the Parameters window to fine-tune the occupancies between the two extremes: "Si 1.0" and "Al 1.0"
  • Miscellaneous Fixes and Enhancements. This release contains a few improvements to the user interface, the installer, and to neutron diffraction simulations
  • Right-clicking in the Toolbar displays an active tool popup menu, which allows you to select which tools are displayed. This menu now includes a Standard Toolset menu item which enables you to easily reset the Toolbar to its default configuration
  • The Shift tool button in the Toolbar now displays a popup menu when Toolbar is in text-only mode (Window > Toolbar > Text Only)
  • The Installer will now warn you if you attempt to install an upgrade of CrystalDiffract over an earlier version already installed on your system
  • Minor corrections have been made to neutron scattering lengths in the ASF.dat file
  • Minor reorganisation of items in the Help menu to improve clarity and consistency

New in CrystalDiffract 1.4.3 (Jan 6, 2012)

  • Fix for Licensing Dialog. This release corrects a problem in which entering a new-style licence code into the licensing dialog could be made difficult due to a shift in keyboard focus

New in CrystalDiffract 1.4.2 (Jan 6, 2012)

  • Improved File Input and Overall Performance. File input speed has been significantly improved and application overhead when loading all file types has been greatly reduced. The result is much faster loading of multiple files
  • Please note that lengthy multi-file loads can now be cancelled by pressing the Escape key
  • Streamlined User's Guide. The CrystalDiffract User's Guide has been streamlined to make it easier to use. The guide now features a one-page table-of-contents, for at-a-glance navigation, plus extensive rewriting and reorganisation of chapters
  • 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, and 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
  • Toolbar Captions Restored. Captions can again be displayed in the Toolbar; both the Window > Toolbar > Icon and Text and Text Only commands are again available
  • Some groups of tools now have a single caption; the tools can be distinguished by their icons or by passing the cursor over them to display their tooltips. In Text Only mode, each tool is individually labelled
  • Note that groups of tools are removed as a unit from the Toolbar if the width of the Toolbar is insufficient to accommodate the entire group. The individual tools will appear as menu items in the overflow popup menu at the right end of the Toolbar
  • Miscellaneous Changes. This version includes various bug fixes and enhancements
  • A serial number is now displayed in the About box (Help > About CrystalDiffract). 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 'Windows' as your operating system!)
  • When performing any action which requires browsing for a folder, the most recently visited folder is now used as the starting point in the folder browsing dialog
  • If the User's Guide or Setup Guide fail to open, you can now click a button to go to Adobe's Web site to download Adobe Reader
  • Thermal ellipsoid data are now ignored on input unless at least one valid record is read
  • The File > Export Diffraction Data and Export Structure Factors commands now export data for all structures if no structure is selected
  • The Status Window should appear less frequently than before

New in CrystalDiffract 1.4.1 (Jan 6, 2012)

  • Miscellaneous change:
  • This version includes various minor bug fixes and improvements
  • The Diffraction Data dialog can now be resized horizontally
  • Data are now correctly added when opening a structure file using File > Open in Same Window
  • Fixed potentially incorrect sorts when sorting list columns in descending order
  • Significant performance improvements have been made in various operations, and in particular when reading, writing, and displaying site information
  • Fixed a problem which prevented updates and installations in other than the default location

New in CrystalDiffract 1.4 (Jan 6, 2012)

  • 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 optionally load each file and process the diffraction data prior to saving the session file
  • Improved Patterns List. The Structures List of previous versions has been renamed the Patterns List, to better reflect its content, which can include both simulated diffraction patterns (from a CrystalMaker crystal binary file), or an observed diffraction pattern (from a text file containing experimental data)
  • The following related changes have been made
  • The Patterns List Actions menu items have been reorganised and, in some cases, renamed, to improve clarity
  • Pattern names derived from file names now have their extensions removed
  • Icons in the Patterns pane are smoother and cleaner in appearance
  • Redrawing of the Patterns list during handling of drag-and-drop operations has been reduced. The selected pattern count is also now updated correctly, and responsiveness to clicks in pattern checkboxes has been greatly improved
  • Adding a file to the Patterns pane now marks the document as modified
  • Rename Diffraction Patterns. The names of individual patterns can now be edited by selecting and clicking on the name of the pattern
  • 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 any selected Patterns List entries
  • This command is 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 number of miscellaneous improvements and bug fixes
  • 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.)
  • The Edit > Apply Preferences command can now be used to apply the saved preferences settings to the current plot. This will update the plot type, radiation, wavelength, and other settings to match the current preferences
  • Fixed a crash which could occur if importing data failed on the first dataset, leaving the document with invalid data. We now ensure that imported data are not merged into the existing data until after diffraction has been performed, reducing the likelihood of such problems
  • The maximum size of the Sample Size parameter in Parameters window is now 1 micrometre
  • The range of legal values for the Particle Size item in the Parameters Window now matches that used by Particle Size dialog
  • Data read from session files no longer undergo phase equalisation unless data are loaded into an existing plot
  • Hiding all diffraction patterns no longer resets the window title
  • The Demo Mode licensing dialog again allows unlocking of the app using old-style licence codes
  • The Edit Crystal sheet can now be resized horizontally, so that atomic displacement parameters (if present) can more easily be viewed
  • The file extension '.crystaldiffract' is now supported, for use with session files. This is in addition to the (default) '.crdf' extension
  • The naming of Diffraction windows is now primarily through the Window > Window Title command. The title will also be read from session files or crystal data binary files when opening into a new window
  • The Zero Correction item in the Instruments folder of the Parameters window is a local parameter, not a global one; it requires the user to select a pattern
  • Fixed a colour conversion error that caused menus to be drawn in the wrong colour under Windows XP
  • The x axis can now display more decimal places, which better supports display of reciprocal d-spacing plots
  • Pressing the Return or Enter key when one or more patterns are selected and the Patterns pane has the focus now starts an edit session on the first selected text item
  • When holding down the Shift key to speed up scaling, the increase in speed is now more reasonable, so that, e.g., observed data points do not scale too quickly
  • Clicking a row in the Edit > Diffraction dialog now highlights the row for better visibility
  • Improved cursors, using higher-quality graphics. A new 'Info Tool' cursor replaces the Arrow tool cursor
  • The Status Window is no longer quite so obtrusive
  • The Status Bar is no longer available