New Features in SingleCrystal 1.4.0

Released: 9 May 2008

1. Live Rotation Link with CrystalMaker. SingleCrystal and CrystalMaker are now linked, via Apple Events. You can rotate a crystal structure in CrystalMaker, and see its diffraction pattern rotate in SingleCrystal. Conversely, you can rotate a diffraction pattern in SingleCrystal, and see the crystal structure rotate in CrystalMaker.
   
   For the live rotation link to work, you will require CrystalMaker 8.1, or later, running on the same machine as SingleCrystal 1.4 (or later). You will need to initiate the link from CrystalMaker, enabling the Live Rotation option on the Diffraction Pattern submenu (i.e., Transform > Diffraction Pattern > Live Rotation) and then simulating the diffraction pattern by using the Transform > Diffraction Pattern > Single Crystal command.
   
   
2. Other Changes. This version includes a number of minor bug fixes and other changes:
   
   
   • A new, "What's New" item has been added to the Help menu. This opens Online Help, displaying a summary of major changes to the program.
   • The licence agreement has been brought up-to-date.
   • Tooltips have been updated for various sheet windows.
   • An incorrect "buy online" link in the Demonstration Alert has been corrected.

New Features in SingleCrystal 1.3.2

Released: 2 January 2008

1. Improved Stereogram Drawing. When running under Mac OS X 10.5 "Leopard", the stereogram is drawn on a circular white background (instead of a white rectangle).
   
   
2. Updated "About" box. The "About SingleCrystal" 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:
   
   
   • SingleCrystal now supports the use of ".crystal" file extensions for CrystalMaker binary files.
   • The window toolbar now displays all icons at their correct sizes, when in "small icon" mode.

New Features in SingleCrystal 1.3.1

Released: 8 May 2007

1. Updated User's Guide. The user's guide (accessible from the Help menu) has been revised and updated.
   
   
2. Pixel Graphics Export on "Panther". When attempting to export pixel graphics on Mac OS X 10.3.9 "Panther", the program would crash. This was due to the use of a Core Graphics technology that was not compatible with this older version of the OS. SingleCrystal has now been revised to provide backwards compatibility with both Mac OS X 10.3.9 "Panther" and 10.4.x "Tiger".
   
   
3. Other Changes. This version includes a number of minor bug fixes and other changes:
   
   
   • SingleCrystal now uses the correct universal file type (UTI) definitions for both CMDF and CMD5 binary files.
   • Attempting to load an invalid or corrupted crystal file - by dragging and dropping it into an open window - no longer causes the program to crash.
   • The Demo Version no longer crashes after attempting to drag-and-drop an old-format CrystalMaker binary file into an open graphics window.

SingleCrystal 1.3.0

Released: 2 January 2007

1. Graphics Export. In addition to clipboard copying, graphics can be now exported to file - with a choice of formats.
   
   The new File > Export submenu allows you to export a diffraction pattern as either a high-quality vector image (PDF format), or as pixel image. If you opt to export a pixel image (with a wide choice of formats including JPEG, TIFF, BMP and PNG).
   
   To export a stereographic projection as a graphics file, choose the Export Vector Graphics or Export Pixel Graphics, using the Stereogram Actions menu, located in the stereogram pane.
   
   
2. Zone Axis Data Export. SingleCrystal can now generate a listing of zone axis data for a structure, which can serve as a useful aid when indexing an unknown orientation.
   
   The zone axis file contains all zone axes, up to a defined [UVW] limit. For each zone axis, the three shortest reciprocal lattice vectors are given, with their d-spacings, reciprocal d-spacings, angles and length ratios.
   
   When indexing an unknown orientation, simply measure the three shortest distances and note their angles. You can now refer to the Zone Axis data file, scanning through the listed zone axes until a close match is found. (This is most effective when relatively closely-spaced reflexions are being considered - these relate to large d-spacings in direct space.)
   
   
3. Faster Intensity Generation. Calculation of intensities for large structures with many atoms in the unit cell has been dramatically accelerated: this is now approximately twice as fast as previous versions of the program.
   
   
4. View Options Command. The former Label Options and Colour Options commands have been replaced by a single View Options command, resulting in a single, streamlined sheet.
   
   
5. New User's Guide. The User's Guide (PDF format) has been redesigned and updated for this release. It now covers both the Mac and Windows versions of the program.
   
   
6. Other Changes. This version of SingleCrystal includes numerous "under the skin" changes, some of which are summarized below:
   
   
   • All reflexions can now be selected, using the Edit > Select All command.
   • The Edit menu's "undo", "cut", "copy", "paste" and "clear" commands are now disabled, unless the user is editing text.
   • A new Show Toolbar command has been added to the Window menu.
   • The Show Stereogram and Customize Toolbar commands have been moved from the View menu to the Window menu.
   • Rationalized the copy and export graphics commands. The command to copy the stereogram to the clipboard has now been relocated from the Edit menu to the Stereogram Actions menu. (Note that the Stereogram Actions menu also contains two new commands to export the stereogram to either a Vector Graphics or Pixel Graphics file.)
   • Exported diffraction data now include the reciprocal d-spacings (d* values) for all reflexions.
   • Improved intensity progress bar is now more responsive.
   
   
   

SingleCrystal 1.2.1

Released: 5 September 2006

1. New Minimum System Requirements. To keep pace with changing system libraries, and to ensure the best-possible balance of performance and compatibility, SingleCrystal now requires Mac OS X 10.3.9 or later.
   
   
2. Universal File Type Support. SingleCrystal can now open CrystalMaker binary files on systems which have not had CrystalMaker installed. A new universal file type (UTI) definition informs the file system that the program can import CrystalMaker "CMDF" and "CMD5" files.
   
   
3. Toolbar Selection Status. The currently-selected tool is now indicated by a selected toolbar icon. (Note that this behaviour requires Mac OS X 10.4 or later.)
   
   

SingleCrystal 1.2.0

Released: 21 August 2006

1. Powerful New Stereogram. The stereogram drawer has been redesigned and provides major new functionality. You can now plot lattice vectors (zone axes) and their traces (zones), in addition to plane normals and their traces.
   
   Poles and/or traces can be edited individually, with control over the display of labels and whether to plot a pole, a trace, or both. A new, global option, has been added to label poles in the south hemisphere.
   
   A major new feature is the ability to display and edit symmetry-related planes and vectors. You need only specify the indices of the first plane or vector, then check the "Show Symmetry Relations" checkbox and click the Show button. All related poles and/or traces are then displayed, according to the current display settings.
   
   Other changes include the ability to selectively hide individual, or symmetry-related poles, so as to simplify the display without losing valuable data. Stereogram settings can also be saved, thanks to a new Preferences pane.
   
   
2. Compare Simulated & Observed Diffraction Patterns. You can display a "background picture" in each diffraction window, with a simulated diffraction pattern as an overlay. The background picture can be any kind of image file that QuickTime supports (e.g., JPEG, TIFF, BMP, PNG, PICT, etc.). You can load the picture using the View > Background Picture command, or by simply dragging-and-dropping the image into the relevant window. To remove an existing picture, choose the View > Remove Background Picture command.
   
   For best results, choose an image of your diffraction pattern that is centred about the origin (000). You may want to edit your colour settings to use a contrasting colour for the simulated diffraction pattern (View > Colour Options).
   
   
3. Drag & Drop. Diffraction patterns (and background pictures) can easily be loaded simply by dragging CrystalMaker binary files (or image files) into a diffraction window. If a window already has a diffraction pattern, you can opt to replace the existing pattern or open the image in a new window.
   
   
4. Improved Intensity Display. Simulated TEM diffraction patterns now show a wider dynamic range, thanks to the use of an intensity "tone curve". This boosts low-to-mid intensities, with a gentle roll-off at high intensities to mimic film sensitivity and saturation characteristics.
   
   The tone curve can be toggled on or off, using the Diffract > Use Tone Curve command. You can also enable or disable this feature for future windows or sessions, using the Use Tone Curve checkbox in the Simulate pane of the Preferences dialog.
   
   
5. Other Changes. Holding down the shift key when selecting the File menu reveals a new "Open In Same Window" command - useful when you want to compare a background picture in one window with several different diffraction patterns. Use the cmd-shift-O keyboard shortcut.
   
   A problem with the display of angle "arcs" for certain configurations, has now been resolved.

SingleCrystal 1.1.1

Released: 24 April 2006

1. New Online Help System. The online help system has been completely revised and now features better organisation and expanded coverage.
   
   
2. New Licence Agreement Screen. Users unlocking the full-feature version must now explicitly agree to the terms of the licence agreement before proceding to use the program.
   
   
3. Improved File Export. The modulus of the Structure Factor is now listed, in addition to its real and imaginary components and phase angle.
   
   
4. Miscellaneous Bug Fixes. A problem with incorrect display of phase angle colours has now been resolved.

SingleCrystal 1.1.0

Released: 3 January 2006

1. Automatic Update Checking. SingleCrystal 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. 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. Universal Binary. SingleCrystal 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.
   
   
4. Other Changes. The size of the stereogram drawer can now be saved in the Preferences file. Furthermore, when opening a new window, the program now attempts to ensure that both Graphics and Stereogram windows are fully-visible onscreen.
   
   The View Direction sheet now remembers the last-specified view direction type (lattice vector or plane normal).
   
   The PDF User's Guide has been completely updated and reorganized, in a new edition.

SingleCrystal 1.0.2

Released: 13 June 2005

1. User-Defined Reflexion Range. It is now possible to define a minimum d-spacing for generating reflexions. This is to allow for work with massive structures such as proteins, where the very-large unit cell results in huge numbers of closely-spaced reflexions, even at large d-spacings. The default value of 1.0 A can be increased to larger values such as 3 or 4 A, in order to speed up the generation of reflexions.
   
   We have also added the option of limiting reflexion generation to a pre-defined number of longest-d-spacing reflexions. This is currently set at 9000, and can be edited, together with the minimum d-spacing setting, using the Simulate pane of the Preferences dialog (SingleCrystal > Preferences).
   
   
2. Dynamical Memory for Reflexions. Previous versions of SingleCrystal allocated memory for up to 32,000 reflexions for each structure. The latest version dynamically adjusts the amount of memory according to the number of reflexions that lie within the pre-set d-spacing and maximum reflexions ranges (Preferences dialog). For most structures the program should now use less memory, but for larger structures, such as proteins, users have the option of generating extended ranges of reflexions way above the former limit of 32,000 (up to a theoretical limit of 2 billion reflexions).
   
   
3. User-Defined Sort Option for Listing Files. SingleCrystal now allows you to specify the sort order for reflexion lists, exported using the File > Export Listing command. Reflexions can be sorted by d-spacing, intensity or hkl.
   
   
4. Graphics Export for "Tiger". The "Edit > Copy Diffraction Pattern" and "Copy Stereogram" menu commands now work correctly under Mac OS X "Tiger". Changed operating system behaviour for Quartz Graphics necessitated a workaround for defining the size of copied graphics.
   
   

SingleCrystal 1.0.1

Released: 7 March 2005

1. Improved Data Export. The File > Export Listing command now generates a more detailed report, including unit cell parameters and fractional coordinates of atoms in the asymmetric unit.
   
   
2. Window Title Shows Diffraction Mode. The current diffraction mode (e.g., Electron Diffraction) is displayed in the window title.
   
   
3. Improved File Handling. CrystalMaker transfer files are now automatically deleted after use. In previous versions of the program, these files were retained in the CrystalMaker Cache folder, inside the user preferences folder. Error checking is now far more rigorous.
   
   
4. Use of 32-bit Array Indices. Internal arrays now use 32-bit indexing, allowing the possibility of diffraction from vast structures with billions of atoms in the unit cell.
   
   

SingleCrystal 1.0.0

Released: 10 January 2005

1. Full Commercial Version. SingleCrystal is now available as a full and non-expiring commercial product. The program initially runs in Demonstration Mode, but the Full-Version Mode can be unlocked by entering a licence code. Licences are available at low cost, from CrystalMaker Software Ltd.
   
   As part of the transition to a full, commercial product, we have updated and expanded the PDF user's guide and online help. Free technical support is also available to licensed and registered users.
   
   
2. PDF Graphics Export. Both the diffraction pattern and the stereographic projection can be copied to the clipboard as high-resolution PDF graphics. These vector graphics can be edited in drawing programs such as Adobe Illustrator. Stereographic projections are copied with transparent backgrounds.
   
   The graphics are copied at the same size as the screen display. For best results, you may wish to increase the size of the Stereogram pane before copying (so as to adjust the relative text size and line width).
   
   
3. Preferences Dialog and File. SingleCrystal now uses a default set of preferences, rather than dynamically updating settings based on the last action you performed before quitting the program. The default settings control all aspects of the program's behaviour, including window size, colours, diffraction simulations, sample properties and more.
   
   You can browse the preferences using the new Preferences dialog (SingleCrystal > Preferences). This tabbed window allows you to inspect and edit program settings, and also features a "reset" button. Preferences are saved in a Preferences file, in your user/Library/Preferences folder. The Preferences file uses a flexible new format, designed to support new settings as the program continues to improve.
   
   
4. Other Changes. The Info Bar is updated when the window is resized, so that buttons do not overlap with the window size box. Stereographic projections are rendered faster. A number of bugs have been fixed, including the Set Scale sheet.