CrystalDiffract 5.1.7

Released: 24 July 2008

1. 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.
   
   
2. Other Changes. This version includes a number of minor bug fixes and other changes:
   
   
   • 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.

CrystalDiffract 5.1.6

Released: 26 February 2008

1. Export File commands. A problem that caused the new File > Export submenu to appear dimmed, has been fixed.
   
   
2. 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.
   
   
3. 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.
   
   

CrystalDiffract 5.1.5

Released: 7 February 2008

1. 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.
   
   
2. 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.
   
   
3. Other Changes. This version includes a number of minor bug fixes and other changes:
   
   
   • 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.

CrystalDiffract 5.1.4

Released: 22 January 2007

1. Faster Intensity Calculation. Calculation of intensities for structures with very-large unit cells is now up to 250% faster. Greatest improvements will be seen for structures with large numbers of identical atoms in the unit cell (such as carbon atoms in a protein crystal).
   
   
2. Improved Indexing for High-Multiplicity Peaks. A new system has been devised for assigning indices to high-multiplicity peaks. For some structures diffraction patterns contain overlapping peaks with difference indices, e.g., (1 0 0), (0 1 0) and (1 1 0) in the hexagonal system. When displaying indices for such a compound reflexion, the program has to decide which set of indices to use. CrystalDiffract now has a standardized method of selecting the lowest positive values for h, k and l.
   
   
3. New Edition of the User's Guide. The CrystalDiffract User's Guide has been revised, to use new styling and layout. The text has also been extensively updated.
   
   

CrystalDiffract 5.1.3

Released: 23 October 2006

1. New Online Help System. The online help system has been completely revised and now features better organisation and expanded coverage.


2. New Minimum System Requirements. To keep pace with changing system libraries, and to ensure the best-possible balance of performance and compatibility, CrystalDiffract now requires Mac OS X 10.3.9 or later.
   
   
3. Improved Demo Startup. The demo version now displays only one startup dialog, instead of a sequence of two dialogs. The dialog now includes a help link and a direct link to our online sales page.


4. Updated User's Guide. The PDF user's guide has been updated for this release, and now includes our new company contact details.


5. Miscellaneous Changes. Changing the x-axis type is now more reliable when working with "extreme" range settings (e.g., x_min = 0, or x_min ≈ x_max).

CrystalDiffract 5.1.2

Released: 13 June 2006

1. Improved Compatibility with Intel Systems. A problem with the Parameters List on Intel Macs has been fixed. The issue related to using the Edit Text field and/or the Parameters slider control, resulting in unexpected data values. This was caused by differences in memory handling between the PowerPC and Intel architectures; the problem did not occur on PowerPC systems.


2. Improved Graph Legend Display. Graph legends have been improved, to better distinguish between observed and calculated phases in mixture mode vs separates mode.

CrystalDiffract 5.1.1

Released: 18 April 2006

1. Improved diffraction display. Various aspects of the display of diffraction patterns have been improved. File extensions are now suppressed when labelling peaks with phase names; in Mixture mode, the simulated observed and/or calculated mixtures are identified by cursor points; peak markers now take into account any zero-offset corrections.


2. New licence agreement screen. In line with CrystalMaker, the full version of CrystalDiffract now displays a licence agreement window during the unlocking procedure. Users must explicitly agree to the terms of the licence agreement before proceding to use the unlocked, full-feature, version.


3. Miscellaneous Bug Fixes. The Diffraction contextual menu has been updated to use consistent menu naming. Control-clicking in the Graphics pane now displays the contextual menu correctly. The Parameters List is now updated when the selected diffraction pattern is changed by clicking its label in "Film" mode.

CrystalDiffract 5.1.0

Released: 3 January 2006

1. Browse Diffraction Data. You can now browse diffraction data on screen, sort data by d-spacing, intensity, multiplicity etc., and then save your sorted data to file.
   
   The new Edit > Diffraction Data command displays a data browser sheet, letting you choose a diffraction pattern to browse, and displaying hkl values, d-spacings, x-values (e.g., two-theta), intensities, relative intensities, multiplicities and N values (N = h² + k² + l²). You can sort data by clicking on the column header (click again to reverse the sort order). To save data to a text file, click the Save button.


2. Support for Atomic Displacement Parameters. Diffraction patterns are now generated using atomic displacement parameters (ADPs) - also known as thermal ellipsoids parameters. These data are saved in CrystalMaker 7 (Mac) or 1.x (Windows XP) binary files.
   
   Diffraction patterns displayed with and without ADP corrections look superficially similar; the biggest differences are at high scattering angles, where peak intensities are lowered by thermal vibrations or positional disorder.


3. Edit Crystal Data Browser. The Edit > Crystal command now uses a data browser to display structural data, making it easier to quickly scan through structural data, and to sort values by clicking the column headers. You can also resize the Edit Crystal sheet, horizontally or vertically.
   
   If a structure has atomic displacement parameters (e.g., thermal ellipsoids), then these values are displayed - you may need to scroll horizontally, or alternatively, to resize the sheet window horizontally so that all of these data are visible.


4. User-Defined Reflexion Limits. The Preferences window lets you specify a minimum d-spacing for generation of reflexions. You can also opt to specify a maximum number of reflexions that should be generated. This is useful when dealing with structures that have very-large unit cells.
   
   The default maximum number of reflexions is now 9000, but you can set whatever limit you like. The program can now handle virtually-unlimited numbers of reflexions (up to a theoretical limit of approximately 2 billion).


5. Multiple Profile Export. If multiple diffraction patterns are displayed in a diffraction window, then you can export a tab-delimited data file containing data for all selected profiles. The exported text file contains one column for the x-axis values, with subsequent columns containing intensity data for each selected profile. The tab-delimited data can easily be loaded into a graph plotting program or a spreadsheet.
   
   
6. Universal Binary. CrystalDiffract has been rewritten to work natively on both PowerPC-based Macs, and on Apple-branded systems powered by Intel processors. The program has been compiled as a "Universal Binary", so that it will run on both systems.
   
   Please note that, at the time of writing, the only Intel-based systems running Mac OS X are prototype developer systems.
   
   
7. Improved Preferences Window. A new "Profile" tab has been added, which includes the peak profile parameters (transferred from the "Instrument" tab), plus the reflexion limit and minimum d-spacing items.


8. Other changes.
   
   • Unlimited numbers of reflexions can now be generated.
   • Crystals with more than 32,000 sites in the asymmetric unit can now be safely handled.
   • Improved Export of Structure Factors. The File > Export Structure Factors command now generates a file whose reflexions are sorted in terms of decreasing d-spacing (rather than hkl values).
   • Filenames for CrystalMaker binary files, are now displayed in the Structures List without file extensions, for greater clarify
   • The "Export Listing" command has been renamed: "Export Diffraction Data". Note that this export command is complemented by the new Edit > Diffraction Data command, which lets you browse diffraction data onscreen.
   • Clone Window command now works correctly.

CrystalDiffract 5.0.3

Released: 15 November 2005

1. Automatic Update Checking. CrystalDiffract can now check for updates, via our website. Update checking can be manual (via the Help > Check for Updates command), or automatic (at weekly intervals). If a program update is detected, the user is notified and given the option of visiting the updates page of our website.
   
   This feature is only available to registered users (full version) and requires an internet connection.
   
   
2. "Jaguar" compatibility. Minor changes have been made to ensure backwards-compatibility with Mac OS X 10.2 "Jaguar". For performance reasons, we recommend using the latest version of the OS, which includes greatly-improved "Quartz" graphics rendering.
   
   

CrystalDiffract 5.0.2

Released: 11 July 2005

1. CrystalMaker 7 File Support. CrystalDiffract can now read from our new cross-platform binary file format (shared by CrystalMaker 7 for Mac OS X and CrystalMaker 1 for Windows XP).
   
   
2. Updated Documentation The online help and PDF user's guide have been updated in this release.
   
   

CrystalDiffract 5.0.1

Released: 28 February 2005

1. Miscellaneous Improvements. The default window size is now larger. The program now scans for invalid file types dropped into the Structures List.
   
   
2. Minor bug fixes. The toolbar is now visible when a new window is opened.
   
   

CrystalDiffract 5.0.0

Released: 18 January 2005

1. Multiple structures simulation and dataset visualization. Multiple diffraction patterns can be displayed in the same window, and interleaved with multiple observed datasets (up to several billion).
   
   
2. Tools for multiple patterns. Multiple diffraction patterns can be neatly stacked above each other, using the Plot > Stack command. In addition, the plot order (front-to-back ordering) can be changed, using the Bring to Front and Send to Back commands on the Plot menu. These latter commands are particularly useful when used in conjunction with solid- or translucent-fill plot styles.
   
   One or more diffraction patterns can be selected (e.g., by clicking its film caption, or by selecting its entry in the Structures List), and moved relative to the other patterns, using the toolbar arrow controls (note that xy offsets can be reset by clicking the round icon at the centre of the arrows control).
   
   
3. Create Mixtures on the Fly. Mixtures can be simulated "on the fly" using the Plot > Mixture command, or by clicking the Toolbar "Mix" icon. Mixtures can be "unmixed" just as easily, by choosing the Plot > Separates command, or clicking on the Toolbar "Unmix" icon.
   
   
4. Diffraction patterns are cached. Once a pattern has been loaded and unloaded, it is retained in memory (up to a maximum limit of 100 cached patterns at present). Reloading a previously-loaded diffraction pattern is therefore very fast, making it possible to quickly turn patterns on or off.
   
   
5. Pattern-specific plot options. Individual diffraction patterns can be displayed with different plot styles, colours and labelling options. There is now no distinction between styles for observed and calculated datasets: all patterns can use a wide range of styles, including solid-fill, translucent, lines-between-points, dashed lines, markers (dots, squares, crosses) and lines-and-markers.
   
   The new Pattern menu provides commands that are specific to any selected diffraction patterns, including the ability to change plot styles and colours, labels.
   
   
6. Pattern-specific diffraction options. The Parameters List contains some options which are displayed on a pink background: these are pattern-specific options, and they include unit cell parameters, site occupancies, scale factor, sample strain, particle size and xy offsets.
   
   These pattern-specific options allow you to more-easily compare the effects of parameters on your diffraction pattern: comparing different patterns in the same window with different parameters applied.
   
   
7. New window design. New toolbar with additional tools and layout, and featuring dynamical icons (which change state according to mode and pattern selection status), with full 32-bit antialiased icon designs. The window contains a Parameters pane, which can be hidden by clicking the Parameters button in the toolbar. Status and information displays are now clearer, and displayed at the bottom of the window.
   
   
8. Structures Drawer. The Structures List has been moved from the main Diffraction window, into a Drawer Window, which can be opened or closed using the Window > Show Structures Drawer command (or by clicking the Structures Drawer icon in the Toolbar).
   
   The Structures Drawer can hold virtually unlimited numbers of files: you can drag files and folders - perhaps you entire CrystalMaker Structures Library? - into the Structures List. Entries can be selected, and the list supports standard Finder editing conventions, such as multiple selections (shift- and command-clicking).
   
   To plot a structure in the Structures List, turn on its checkbox. You can edit the plot colour by using a popup menu of colours. An Actions menu is also provided, giving the possibility of adding or removing multiple items to the diffraction pattern, automatically colorizing items, resetting phase proportions, and so on.
   
   
9. Preferences Command. The CrystalDiffract > Preferences command displays a tabbed dialog, allowing users to inspect their current preferences, make changes, restore the "factory" defaults, and save any changes.
   
   Please note that, unlike previous versions of the program, preferences are not automatically saved on quitting. We found that it was better for a consistent set of defaults to be provided, which could be changed, via the Preferences dialog, and which would not be "messed up" by temporary work on a particular window.
   
   
10. Self-Contained Session Files. Previous versions of the program created "session files" to store the work in a particular window. However, these files relied on aliases to original data files or CrystalMaker binary files - and maintaining these links was not always convenient.
    
    CrystalDiffract 5's new "CRDF" session file format provides a much better solution. All data required to reconstruct the work in a particular window is now saved in a single file. The format is very flexible, and should provide a long-term standard.
    
    

CrystalDiffract 4.1.5

Release date: 29 November 2004

1. Improved intensity normalization. The program now provides a consistent intensity normalization for different structures, regardless of lattice type and sample density.


2. Minor interface improvements for tabbed windows.

CrystalDiffract 4.1.4

Release date: 13 October 2004

1. Improved status display for the Info Tool and Distance Tool. Data are displayed above the Graphics pane, using clearer formatting.


2. Fixed an occasional issue with arrow-key scrolling: replotting would, in rare cases, take place outside the main graphics window.

CrystalDiffract 4.1.3

Release date: 28 September 2004

1. The Go To HKL command now works for non-two-theta axis types (e.g., d-spacing, reciprocal-d, time-of-flight or energy dispersive).


2. Improved performance and source code design, with the program rebuilt using the latest Xcode development environment.


3. Updated contact details in the "Welcome to CrystalDiffract Limited Edition" screen.


4. Moved the ASF.dat scattering factors file to the Application Resources folder (this resides inside the Application bundle).

CrystalDiffract 4.1.2

Release date: 21 January 2004

1. New edition of the user's guide with more detailed sections, updated colour images and our new contact details. For greater convenience, this PDF document is now stored inside the application bundle (one less document to worry about). You can open the document from CrystalDiffract, using a new Help > CrystalDiffract User's Guide menu command.


2. Improved Help menu now contains commands for opening the User's Guide and for accessing the CrystalDiffract user forum (via the CrystalMaker website).


3. Updated contact details in program and online help, relating to our new company address.


4. The Diffract > Eta menu command now works


5. Fixed an issue with the Show Legend window control. Under Mac OS X 10.3 ("Panther"), clicking the Show/Hide Legend control caused the legend to flash open and closed.

CrystalDiffract 4.1.1

Release date: 12 September 2003

1. Optimized sheet windows for faster performance, with some cosmetic "tweaks" and improved item display.


2. Technical support and contact buttons added to the "About" window and the "Help" menu, allowing one-click access to our website, web support pages, and easy e-mailing for technical support requests.


3. Updated copyright and contact details following the establishment of CrystalMaker Software Limited.

CrystalDiffract 4.1.0

Release date: 6 March 2003

1. Create mixtures by dragging-and-dropping files. You can quickly create a mixture by dragging-and-dropping CrystalMaker binary files into the graphics pane. You can continue to add components until the maximum number of phases (currently 10) is reached; subsequent additions replace the earlier phases


2. New Structures List. The Structures List replaces the "Files List" in earlier versions of the program. Structures are now listed alphabetically, with any plotted phases (e.g., mixture components) highlighted. Structures are now local to a particular window, and the maximum number of structures per window has been increased from 30 to 100.
   
   You can add new structures to the list by dragging-and-dropping them (including folders or aliases), or remove them by pressing the delete key.
   
   You can create mixtures by command-clicking on individual files in the Structures List.


3. Peak overlay options to colorize diffraction patterns. You can now display individual peak profiles superimposed on the overall diffraction profile. There are four options: dashed profile, solid-line profile, filled profile or peak markers (the old "Overlay Peak Positions" option). This option makes it easy to interpret overlapping peaks and is particularly useful for identifying which peak belongs to which phase in a multi-phase mixture: we recommend using the filled profile option here, which effectively "colorizes" the entire diffraction pattern.


4. Intelligent parameter control for site occupancies and mixtures. You can now simulate the effect of solid solution or changing mixture composition on a diffraction pattern, by clicking and dragging a site occupancy slider or a volume fraction slider. CrystalMaker will adjust the values of other site occupants or phase proporitions in order to preserve the overall occupancy or volume fraction at 1.0 (if appropriate).


5. File extension support. CrystalDiffract can now recognize and open CrystalMaker binary files or CrystalDiffract session files which have lost their Macintosh creator code/file type information, providing that the appropriate file extensions are used (".cmdf", ".cmd5" for CrystalMaker version 2-4 and 5-6 binary files, respectively; and ".crds" for CrystalDiffract session files).


6. Instant start up. Startup time has been drastically reduced, eliminating the splash screen and optimizing program performance so that you can start working right away.


7. Improved window controls. The graph legend can now be toggled on or off using a disclosure control. When visible, the legend is displayed on the right-hand side of the graph, which provides more room for long filenames (mixture components).
   
   The Parameter/Structures lists can now be toggled open or closed by a dedicated separator button, located to the left of the horizontal scrollbar.
   
   The toolbar itself can be completely hidden, using a new toolbar button, located on the right-hand side of the titlebar.


8. Interface enhancements designed to improve the look-and-feel when running under Mac OS X 10.2 "Jaguar" and later. The Parameter and Structures Lists are now better drawn, with an improved parameter slider control, and various display issues associated with scrolling or cursor use have been eliminated.


9. Other changes. Diffraction profile calculations are now approximately 2.5 times faster, giving faster replotting and window resizing. The online help system has been completely revised, bringing it fully up and to date, with better organization and using the new "Jaguar" help appearance. Window resizing is now "live". The program has been made smaller. Improved syntax checking for the Edit Crystal and Edit Mixture sheets (element names, site occupancies and volume fractions). The Parameter List only displays "folder" settings relevant to the current diffraction settings (e.g., in an angle-dispersive experiment, the time-of-flight and energy-dispersive settings are hidden).

CrystalDiffract 4.0.2

Release date: 10 July 2002

1. Window menu commands replace the "Layout" menu. Online help and PDF user's guide have been updated.
2. Edit Mixture colour button draws correctly when selected.
3. Revised "About" window with technical support, program credits and other information.
4. Miscellanous improvements related to interface display.

CrystalDiffract 4.0.1

Release date: 7 April 2002

1. Window proxy icons. Session file icons now appear in window titlebars. These icons make it possible to determine the file path of the saved session (command-click on the icon); and also move the saved session file, by clicking-and-dragging the session icon.
2. Save File prompts when a diffraction window is saved.
3. Revised online help and PDF User's Guide.
4. Improved file icons for the application and document files.
5. Fixed a window plotting bug whereby a diffraction pattern could be replotted in the wrong window, following a menu command.

CrystalDiffract 4.0.0 released: 23 February 2002