What Was New?

1. Miscellaneous Fixes and Enhancements. This release contains several improvements made since the 2.3.5 release.

   • Fixed a problem in which generating excessively long labels from large numbers of atoms read from XYZ files could corrupt memory and cause a crash.

   • Fixed a problem in which deleting atoms in certain structures could cause a crash.

   • Fixed a problem in which reading a structure into the same window as one which had more elements and then switching models (e.g., from ball-and-stick to space-filling) could cause a crash.

   • Warn the user if a crystal file is read whose atoms array is not properly sorted; the file should be saved after reading.

   • Updated Online Help for XYZ file format to reflect support for multiple datasets.

1. 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.

2. Changes to the Make Polyhedron command. In previous versions of the program there was a potential danger of specifying an over-large polyhedron, where some vertex atoms were related by symmetry to the centroid. The resulting recursion could cause a crash.

   The program now warns if another atom exists in the location of the proposed centroid and, if the user opts to continue, a new, dummy atom, is created at the centroid. This avoids problems of recursion, and allows arbitrary-sized polyhedra to be created.

3. Increased Sophistication for CIF Import. Following the major changes to CIF import introduced in the previous version, we continue to refine our algorithm to cope with extreme subtleties in the data input. For example, the algorithm can now cope with complex strings which have quotes within quotes, such as: 'a dog's life', as well as null strings, or arbitrary-sized strings.

4. Miscellaneous changes. This version includes some minor bug fixes and performance improvements:

   • A problem in processing site labels which could lead to a crash has been fixed.

   • A problem in processing polyhedral plots which could lead to a crash has been fixed.

   • The labels for the Ball and Stick property fields in the Model Options dialog's Atoms pane have been corrected.

1. XYZ File Export. CrystalMaker now supports exporting of files in the *.xyz file format, via the File > Export submenu.

2. Miscellaneous Fixes and Enhancements. This release contains several improvements made since the 2.3.3 release.

   • Thermal ellipsoid data are now ignored on input unless at least one valid record is read.

   • The Status Window should appear less frequently than before.

   • When Uninstalling on 64-bit systems, the Shell Extension is now properly removed.

1. New Import Module for CIF files. Loading of CIF files has been made considerably more robust, thanks to a new algorithm. CrystalMaker can now cope with complex formatting, in which atomic data are divided amongst arbitrary loops, with or without atom labels being present. In addition, error reporting has been strengthened, and the program can recover from minor errors, without defaulting to default (and possibly erroneous) values.

   In addition to improved handling of complex syntax, the new algorithm is also able to cope with massive input files (> 100 K atoms).

   Although CIF files which (incorrectly) use the same site label for different sites can now be loaded, we strongly recommend that such structures be corrected, within CrystalMaker, using the Site Browser's Generate Site Labels contextual menu command.

2. Improved PDB 'crystal' import. PDB text files that contain (valid) crystal lattice parameters, can now be loaded much faster, thanks to an optimized algorithm. In addition, a bug that could cause the program to crash when loading such files has been fixed.

3. Animation Presets. The Play Options dialog (accessed from the Play command of Overview Window's Actions menu) has been redesigned, and features a Presets popup menu. Presets cover three common uses of this command: for creating animations, slideshows, or showing a sequence of spinning structures.

   Please note that Kiosk mode has been renamed as Full screen.

4. Play Button. Animations and slideshows can now be started directly from the Graphics Window's toolbar, using a new Play button. This has the same effect as using the Play command in the Overview Window's Actions menu, and will display the Play Options dialog, letting you animate the window's Views (if the Views pane is active), or your File favourites (if the Files pane is active).

   If the Play button is not visible, you can add it to the Toolbar by right-clicking on the toolbar and choosing the Play item from the popup menu.

5. Miscellaneous changes. This version includes various bug fixes and improvements:

   • Automatic site label generation now uses either base-10 or base-16 numeric suffices, depending on the number of labels required, so as to minimise the length of the labels.

   • A warning dialog is now displayed before performing auto-generation of site labels and colours.

   • Bonds are no longer drawn in the wrong half of the image when displaying stereo views in which the left and right images overlap.

   • The Replace with Current View command in the View pane's Action menu works again.

   • Significant performance improvements have been made in various operations, and in particular when reading, writing, and displaying site information.

   • Fixed a crash in the Edit Structure dialog which could occur if any attempt was made to sort on a column other than the site number.

   • Fixed a possible memory corruption when reading Molfiles and SDfiles.

   • Fixed a possible hang during quit.

   • Fixed potentially incorrect sorts when sorting list columns in descending order.

   • Subtitles are again properly erased when new structures are loaded into an existing window.

   • When entering full-screen mode from a Main Frame window maximised on the primary display, the structure is again displayed correctly and is not clipped to the primary display.

   • The Window > Show Toolbar command is now disabled in full-screen mode.

   • When switching between thumbnails in an Overview Window pane, the selection is no longer lost if the Status Window appears.

   • Descriptive text in empty Overview Window panes is now drawn correctly.

   • Fixed a problem in which an update installation could be corrupted if the user ran the Updater more than once without rebooting when given the option to do so.

   • Fixed a problem which prevented updates to installations in other than the default location.

   • File icons are now properly installed and functional on 64-bit systems. In addition, fixed an installation problem which could prevent file icons from being displayed properly on all systems.

   • Support for the Status Bar has been removed.

   • Updated Metallic Structures files in Crystal Structures Library.

   • Updated User's Guide.

1. Improved Animation Movies. Animations, created using thumbnails from the Views pane, can now be exported as movies with or without looping (left-to-right or back-and-forth), and with full rendering quality. The looping settings specified in the Play Options dialog are also now respected when recording movies (e.g., using File > Export > Rotation Movie or using the Video Palette).

   (Earlier versions of CrystalMaker allowed basic movie export, using the default rendering mode, and without looping.)

2. File Import Enhancements. Several changes have been made to improve the handling of various file formats:

   • The CIF file parser now recognises the new _database_code_amcsd tag used in AMCSD-generated files, and adds the associated text to the Notes pane.

   • When importing PDB files, we now merely skip the input line if the element ID is invalid, and display a warning in the Log rather than aborting input.

   • Subtitles indicating that warnings generated during file import have been written to the Log pane are again displayed following the initial plot of the loaded structure.

3. Miscellaneous Fixes and Enhancements. A number of problems have been corrected, and other improvements made:

   • Fixed a bug which could cause the program to hang when loading Views and switching quickly between the Views and Files panes of the Overview window.

   • Fixed a crash which could occur if an Overview pane was not visible and more than one row's worth of views were added (e.g., by clicking the Snapshot button multiple times whilst the Views pane was hidden).

   • Fixed a crash which could occur if the Overview window were displaying no thumbnail images.

   • Fixed a problem in which an unused file icon appeared in the Graphics window title bar when loading cached View or History files, or in the Views pane when loading large numbers of files.

   • If a file fails to load correctly into a Graphics window which is already displaying a structure, the original data are restored.

   • Improved performance when loading multi-dataset files.

   • Flicker in the Tool palette structure button has been greatly reduced.

   • Overview panes are updated correctly even when the program is shutting down (e.g., if a 'save file' dialog appears as the program is quitting).

1. New structures added to the Crystal Structures Library. The minerals Painite and Nosean have been added to the Library.

2. Installer improvements. Fixed an application initialisation problem which could cause the Installer to fail to properly register file associations or to fail to install at all.

3. Improved Overview Window. Various issues associated with large numbers of files or "views" have been addressed. These include:

   • The Views pane again scrolls correctly when new thumbnails are added.
   • The Progress window behaves more consistently now when opening or scanning large numbers of files dropped into the Views or Files pane.
   • Fixed a problem which could cause a crash when clicking in the Overview window's thumbnail size slider.
   • Fixed a problem which caused the Views and Files panes of the Overview window to be out of synch when loading multiple structures into a single Graphics window.

4. Miscellaneous Fixes and Enhancements. Various performance and memory improvements have been made in this release, which also address the following issues:

   • Fonts (and plot axes and gridlines) are now scaled correctly when copying or exporting graphics.

   • Fixed a problem which could cause occasional crashes when quitting the application.

   • Fixed a problem which caused the app to hang during rotation or user manipulation of the structure.

   • Fixed a problem which could cause a crash when dragging and dropping multiple files at once onto the application icon.

   • Improved handling of low-memory conditions, allowing execution to continue if a large memory request fails but there is sufficient memory available for other tasks. Also fixed a problem which could result in an invalid memory reference and probably a crash under low-memory conditions.

1. Rotation Movie Export. QuickTime movies of continuously-rotating structures can now be automatically generated, via a new File > Export > Rotation Movie command. You can specify the number of frames and the time to complete one full rotation. Checkboxes allow for looping and 'auto play'.

2. Direct QuickTime VR Movie Export. QuickTime VR object movies can now be exported via a single menu command (File > Export > QTVR Movie), instead of having to use the Video Recorder palette.

   Please note that the former File > Export > Video command has now been removed. This command simply displayed the Video Recorder palette, and duplicated the existing Window > Palettes > Video command.

3. XYZ File Import/Export. CrystalMaker now supports the *.xyz file format, with automatic format recognition, allowing seamless drag-and-drop display of data. You can also export in the *.xyz format, via the File > Export submenu.

4. Improved Data Input Performance. Significant changes have been made to the file I/O subsystem which should improve performance when reading files with multiple datasets, animating Views and Files pane thumbnails, and performing Undo and Redo operations.

5. Miscellaneous Changes. This version includes numerous subtle enhancements and some bug fixes:

   • The default frame rate for QuickTime movies has been increased from 6 to 12 frames per second (fps).

   • QuickTime frame rates and Rotation Movie settings are now automatically saved in the user's Preferences.

   • Database codes are now extracted from AMCSD-derived CIF files, and copied to the Notes pane (and the window title, if appropriate).

   • Labels are again correctly scaled when copying or exporting images (File > Export > Graphics or Edit > Copy Graphics).

   • SHELX files that omit site-occupancy fractions and isotropic temperature factors, can now be read.

   • Fixed a crash which occurred when calculating polyhedral geometries during deletion of atoms when the minimum bond distance had been set to a value other than 0.

   • When reading CIF files, hash ('#') and underscore ('_') characters are now handled correctly.

   • The Status Window now updates progress messages more reliably.

   • Detection of SHELX file types is now more robust.

   • A new edition of the CrystalMaker Setup Guide has been published. This is provided in print form with the full program, and is also available, in PDF format, from the Help menu.

   • Several structure files have been added to the Crystal Structures Library.

1. Improvements to File Handling. This version includes changes to the way in which CIF files are imported and exported and better auto-detection of SHELX files.

   • When browsing for folders in file dialogs, CrystalMaker now remembers the most recently visited folder.
   • The CIF file parser now recognises data strings specified as '' or "" as valid data.
   • When exporting CIF files, the spacegroup number (_symmetry_Int_Tables_number) is now written correctly, rather than always being set to 0.
   • CIF files containing multiple datasets in which spacegroup specification may vary between datasets are now handled correctly.
   • CrystalMaker now detects SHELX files more reliably.

2. Improved Graphics Rendering and Export. The graphics export has been improved, and various scaling problems are now resolved.

   • Copy and Export Graphics commands now store the specified resolution as part of the exported image data, rather than always setting it to the current screen resolution.
   • Specifying too large an image when copying or exporting graphics now results in an error alert dialog rather than a crash.
   • Background picture files which were saved with other than default screen resolution are now displayed correctly.
   • Print and Print Preview again scale fonts correctly.
   • Various scaling problems which occurred when rendering in red-blue stereo mode or whilst resizing the Graphics window have been corrected.
   • Errors in rendering reflections on the surface of thermal ellipsoids has been corrected.

3. User-Interface Enhancements. Various subtle changes have been made to the interface to improve the look-and-feel and improve system compatibility.

   • Improved the appearance of drop shadows for thumbnails, atom icons, and other UI elements.
   • Information subtitles and tooltips now support overbars and arrows.
   • Improved the appearance and positioning of Toolbar buttons, and updated the icons for Model Options, Rendering Options, and Overview Window buttons.
   • If a Windows High-Contrast theme is enabled and the background colour for buttons is too dark, bitmaps will be inverted for better visibility.
   • After a few seconds in kiosk mode, the cursor is now hidden if it has not been moved.
   • Text justification in list controls now matches the justification of the corresponding column header.

4. Miscellaneous Changes. This version includes numerous miscellaneous enhancements and bug fixes:

   • Surfaces are now displayed correctly when drawing stereo pair plots.
   • The background is now correctly updated when modified using the Model Options window.
   • The Window > Synchronise now sets the structure orientation correctly.
   • Axial plot ranges are no longer set to 0 if the Plot Range window is opened with the Live Update checkbox already ticked.
   • Palette window states are now recorded correctly when the application becomes inactive or is quit whilst in the background.
   • Rotating a structure using arrow keys or the keypad now also rotates any linked diffraction pattern in SingleCrystal.
   • Lattice parameters of rhombohedral and trigonal spacegroups are no longer overwritten when opening the Edit Crystal dialog.
   • Doing File > New Molecule following a cancelled File > New Crystal command (or vice-versa) now sets the Graphics window title and icon, and the icon in the Tools palette, correctly.
   • Warnings written to the Log when reading SHELX files are now printed correctly.
   • Saved views now use the proper crystal or molecule file extensions.
   • A message is no longer displayed in the Log pane when opening a new window from a cache file (e.g., File > New Window with this View).
   • Release notes are no longer displayed in Demo mode.
   • A problem in the Updater which prevented conversion from single- to multi-user installations has been fixed.
   • If the Installer is run in silent mode, it now also Uninstalls previous installations silently.
   • Crystal structures library now contains revised structures for sanidine and alpha-cristobalite. New structures include microcline and chromium carbide.

1. New File Export Options. New text files can now be exported from CrystalMaker, giving you more options when you need detailed information about your structures.

   The File > Export > Visible Coordination command generates a text file that summarizes the connectivity of the displayed structure.

   The Visible Coordination text file lists each atom that is visible on screen. After each atom is a list of the bonded neighbours (if any) and their distances, and the resulting coordination groups are separated by blank lines.

   The Export > Crystal Coordination command is designed to provide an accurate summary of the coordination states in an ideal crystal lattice.

   The resulting Crystal Coordination text file lists every atom in a single unit cell—regardless of whether or not this atom is visible on screen. If global bond specifications have been defined, then CrystalMaker will use these to generate a list of nearest neighbours for each atom. The resulting coordination groups are separated by blank lines.

   Please note that, unlike the Visible Coordination command, the Crystal Coordination command uses crystal symmetry to provide a complete bond listing for the unit cell, regardless of the current plot range and atom site visibilities.

2. Notes Pane Improvements. Several improvements have been made to the behaviour of the Notes pane in the Graphics window:

   • Non-ASCII characters in Notes pane text imported from binary files created by CrystalMaker for Mac are now, to the extent possible, displayed correctly.
   • Double-clicking on the Notes pane header now toggles the visibility of the Site Browser pane.
   • The Backspace and Delete keys can again be used as expected when editing text in the Notes pane (or other editing controls with styled text).
   • The Notes pane is now properly updated when first opening a file into a new window.

3. Miscellaneous Changes. This version also includes various other miscellaneous improvements and bug fixes:

   • Deleting all the atoms in a structure no longer leads to an eventual crash.
   • Fixed a crash which occurred when holding down the Control key to invoke Live Update whilst clicking twice on an item in the lists of the Atoms and Bonds panes of the Model Options dialog.
   • A Graphics window opened when no other Graphics windows are open now appears at the top left of the available area in the Main Frame window, rather than staggered.
   • Rotating the mouse wheel now affects only the window directly under the cursor, and is ignored if the cursor is not over an application window.
   • The Installer and Updater now correctly handle single-user installations on accounts served under Active Directory, whether or not the target computer is connected to a network.
   • Pressing the Space bar after clicking on certain Toolbar buttons no longer causes the actions associated with those buttons to be performed.
   • Entering full-screen mode on a two-monitor system again works correctly.
   • To improve clarity, the File > Export > Bond Data command is now Distances & Angles. The files generated by this command reflect this change as well.
   • The Model > Show/Hide Axes and Show/Hide Unit Cell commands are now disabled unless a structure is plotted in the Graphics window.

1. Installation and Licensing Improvements. Substantial changes and upgrades have been made to the Installer and Updater software, to improve general performance and stability, and for improved compatibility with Windows Vista, roaming profile accounts, and installation by non-Administrator users.

   Resetting from single- to multi-user license codes using the Help > Reset Licence command is now handled correctly. The user will be asked to quit the application; the licence change will be performed, and any necessary files moved to new locations as appropriate (e.g., the Examples folder will be moved either to the user's or the All Users documents folder).

   Other changes to the way installations and updates are handled include the following:

   • Users are now alerted 14 days (rather than 10) before a licence is due to expire.

   • The user's My Documents folder, which may be located on a remote share, is now correctly identified.

   • File associations are now always stored on a per-machine basis. Individual user associations are still maintained by Windows.

   • Following installation of multiple applications from the CD-ROM, CrystalMaker now remains the default application for handling its file types. Any changes made by the user after installation are respected, unless the application is re-installed.

   • Automatic uninstallation of earlier versions is now more reliable, and no longer require system restarts as often.

   • The Installer log file (often useful when contacting Technical Support), is now stored in the CrystalMaker Software folder in the Common application data folder, and is updated by any user's installation. Existing logs are merged into the common log on update.

   • User name and organisation strings passed on the command line to an Installer (usually for silent installations), are now properly stripped of leading and trailing quotation marks.

   • A number of spurious run-time errors have been eliminated.

   NOTE: Non-administrator and roaming profile users may wish to re-locate their existing Examples, Crystal Structures Library, and Multimedia folders, which may have been installed in incorrect locations.

   NOTE: Users who have purchased (not updated to) version 2.2.0 and have installed it for All Users should contact Technical Support.

2. Miscellaneous Fixes and Enhancements. This release contains a number of significant fixes and improvements. Among these are the following:

   • The recurrence of a problem which caused the Transform > Diffraction commands to stop working has been fixed. In addition, if the Diffraction helper application can't be found, the user is now prompted to locate it.
   • Deleting multiple atoms in rapid succession using the Zapper tool no longer results in an infinite loop of the 'puff' animation.
   • The Main Frame window now sizes itself correctly when restoring from minimised state as a result of double-clicking the application icon or a file icon, or by dragging a file onto the application icon.
   • The button icon in the Info tag which appears when clicking on an atom with the Info tool is now aligned correctly.
   • The user is once again not permitted to launch multiple instances of the CrystalMaker application.
   • Site occupancy data are now tagged correctly when exporting CIF files.
   • A problem with importing structure data from Mol files has been fixed.
   • The default reflectance setting for atoms is now 'China', and the default lighting direction is from the upper left.
   • A problem which, on occasion, could cause the conversion of folder and file names to lowercase characters has been fixed.
   • New amino acid and other organic structure files have been added to the Crystal Structures Library. Some of the old files have been removed or renamed.

1. Rotation with Arrow Keys. Rotation can now be performed using the arrow keys when the Rotate tool is active. Rotation applies to structure or selection, depending on state of Rotate All/Rotate Selection setting, and can also be used in temporary rotation mode (when the space bar is held down to temporarily activate the Rotate tool). Left and right arrows rotate about the screen Y axis; up and down rotate about the screen X axis. Holding down the shift key whilst pressing any of the arrow keys, rotates about the screen Z axis.

2. Installer Improvements. The following changes have been made to the Installer and Updater to correct their behaviour on certain installations, particularly those involving Roaming Profile accounts or multi-user licences:

   • The Installer and Updater now correctly install licence information for Roaming Profile users.
   • Multi-user licences now require an All Users installation. If an earlier version of CrystalMaker was installed for a single user under a multi-user licence, the Updater will now convert the installation to All Users.

3. Stability Improvement. A potential problem, due to a bug in Microsoft libraries used by CrystalMaker's shell extension, in which the Windows Explorer could occasionally hang when displaying CrystalMaker binary file icons, has been corrected.

1. Spectacular Red/Blue Stereo. CrystalMaker now supports red/blue colour stereo plots, as well as enhanced, high-contrast stereo plots in greyscale and black-and-white rendering modes. To view coloured 3-D stereo models, simply choose Stereo Red/Blue from the Rendering menu, and leave the colour mode set to Colour.

   Please note that when using Red/Blue Colour Stereo, you may wish to edit some of the colours in your plot: specifically, colours with hues close to pure red or pure cyan (since these are filtered out by the right and left lenses, respectively, of your red/blue spectacles). For best results, choose colours with hues that are intermediate between red and cyan (i.e., the colour ranges orange-green and indigo-blue).

2. Comprehensive New Background Gradients. The Background pane of the Model Options window now provides extensive new gradient shading options. The old Up and Down gradient options have been replaced by a Linear gradient, and the Inward and Outward options have been replaced by a Diamond gradient. Two brand new options, Radial and Reflected, plus new Angle and Scaling sliders, give professional-level control to your model display.

   Gradient starting and ending colours can be now be specified independently of the 'plain' background colour, and clicking the double-arrow 'flip' button quickly swaps the start and end colours.

   Gradient fills specified in existing CrystalMaker binary data files will be converted to the new format so as to preserve the previous appearance as much as possible.

3. Live Model and Rendering Controls. You can now adjust almost all Model and Rendering Options settings in real time by holding down the Control key as you click a button or adjust a slider control in any of the panes in the Model Options or Rendering Options windows.

4. Model, Rendering, and Overview Toolbar Menus. The Model, Rendering, and Overview toolbar buttons are now clickable popup menu buttons: Click the button as usual to toggle the display of the palette window; click and hold to display a popup menu to display specific panes.

5. Disposable Thumbnails. Any thumbnail image in the Files, Views, or History panes of the Overview window can now be deleted simply by dragging it out of the pane and releasing the mouse button (this is in addition to the standard Delete menu option in the Overview window's Action popup menu button).

6. Updated Crystal Structures Library. New organic molecules have been added to the Crystal Structures Library: taurine, pyridoxine, pantothenic acid (vitamin B5), niacin (vitamin B2), and aspartame.

7. Installation Enhancements. A number of significant enhancements have been made to the CrystalMaker Installer and Updater:

   • The licensing dialog is now displayed during installation; the user is now required to enter his licence code before installation will continue. Users installing free updates to licensed copies of CrystalMaker will not see a licensing dialog; this affects only fresh installations or paid upgrades.
   • The licence code now determines whether an All Users installation is permitted: All Users installations on a given computer may only be performed if the licence supports multiple users.
   • Non-Administrator users can now install and update CrystalMaker, provided they can enter an Administrator password into the credentials dialog displayed by Windows.
   • The Installer, Updater, and Uninstaller now properly support installation of the CrystalMaker application and optional folders (e.g., Examples) in locations other than the default.
   • The Installer will now automatically uninstall a Demo version of CrystalMaker if it finds one.

8. Miscellaneous Changes. This version includes a number of minor changes and bug fixes, including the following:

   • A problem which could cause a crash when reading binary data files created by CrystalMaker for Mac version 6 or earlier and containing invalid polyhedral data has been corrected. The invalid data are now detected and discarded.
   • Stereo plots (red-blue and stereo pair) are now correctly plotted such that the two images are rotated equal amounts from the view direction.
   • Choosing Transform > Define Supercell and clicking Cancel in the dialog now leaves the structure unchanged, as expected.
   • Choosing File > New Window with this View directly, rather than using the keyboard accellerator, again opens a new Graphics window with the current structure, as expected.
   • Bonds plotted using dashed or dotted line styles are now drawn correctly in black-and-white mode.
   • The appearance of bonds in fast rotation mode at small scales has been improved significantly.
   • The Selection > Atoms > Labels to Textboxes command now sets the colour of the text in the new textbox to match that of the label.
   • When updating All Users installations, the thank-you alert is again displayed only after the first launch of CrystalMaker by a given user.
   • Background images are now properly converted to greyscale when Greyscale rendering mode is selected.
   • The Preview image in the Background pane of the Model Options dialog now reflects greyscale drawing mode and displays a better Tile on Screen preview.
   • If warnings are written to the Log whilst reading a data file, a subtitle will now appear in the Graphics window so notifying the user.
   • Clicking on links in online Help pages that invoke other applications now works correctly.
   • CrystalMaker now allows users to replace icons associated with its data files with custom icons using either the Folder Options command (Windows XP) or third-party utilites (Vista).
   • Fixed a potential hang of the Windows Explorer if CrystalMaker data files were on the Desktop during user log-in.
   • Fixed a potential crash and user interface corruption problem which could occur when choosing the Window > Toolbar > Viewer command.

1. Extended Density Calculations. The Transform > Calculate Formula & Density command now includes additional data. Density is now given in both conventional kg/m³ units and traditional g/cm³ units. In addition, the number of atoms per unit volume is calculated and printed in the Log pane of the Overview window.

   The File > Export > Bond Data now generates density information as well.

2. File Handling Changes. Shortcuts (links) to data files or folders can now be dragged and dropped onto the Graphics or the application icon; links contained within dropped folders will also be resolved.

   All Open and Save File dialogs now track the file type most recently selected by the user, and the last directory to which a file was saved.

3. Improved Main Frame Window Dynamics. The Main Frame window can now be resized across multiple displays, either by dragging its edges, or by clicking its maximize button - or in Full-Screen mode.

   Please note that when the Maximize command is used, the Main Frame will expand to fill the nearest display.

   When entering Full-Screen mode, the Main Frame window will occupy the full virtual desktop, covering all displays. You should ensure (using the Display control panel under XP or the Display Settings control panel under Vista) that the primary display is aligned at the top of the virtual desktop so that the items in the drop-down menu bar will be accessible when the mouse is moved to the top of the display.

4. Enhanced Colour Picker. The colour picker window, displayed when a colour selection button is clicked, now shows a suite of standard CrystalMaker-specific colours. The new picker also displays custom colours and retains them across application launches.

   You can define custom colours by clicking the More Colours button in the picker, and using the standard Windows Colour dialog to add colours to the custom colour set.

   A minor issue in which the colour picker and dialog were not displayed on secondary displays has been corrected.

5. Workaround for Ad-Aware Issue. A bug in a recent version of Lavasoft's Ad-Aware anti-malware utility caused a kernel memory leak, which was especially noticeable whilst using CrystalMaker products for Windows. This release mitigates the problem significantly; it should no longer be a major issue for users who have Ad-Aware installed on their systems.

   Lavasoft are aware of the problem, and will shortly be releasing an update to their software that fixes the problem. Users of Ad-Aware are strongly urged to download and install the update as soon as it becomes available.

6. Miscellaneous Changes. This version includes a number of minor changes and bug fixes:

   • CIF files containing multi-line data items delimited by semicolons are again read correctly.
   • CrystalMaker binary files are now loaded more quickly, as an unnecessary sort operation has been removed.
   • The Copy Graphics and Export Graphics dialogs now retain pixel dimensions correctly. Floating-point numbers can now be entered into the data fields.
   • Stereo pair plots are now drawn, updated, and printed correctly in plots with non-solid background fills.
   • The spacegroup symbol is again printed as appropriate when exporting Web pages.
   • The Synchronise command now causes background windows to be refreshed correctly.
   • Choosing the [1 1 1] item from View Direction popups (i.e., from the toolbar's View button or the View Direction dialog's pop-up menu) now selects a lattice vector rather than a plane normal, as expected.
   • Various items in the Help menu (e.g., Find a Crystal Structure) again open pages in your default Web browser as expected.
   • The Transform > Molecule to Crystal dialog is no longer resizeable.
   • Checkmarks are now placed only next to appropriate tools (e.g., Rotate and Arrow) in the Overflow menu in the toolbar.
   • The Wait (hourglass) cursor now appears more reliably when required.
   • Miscellaneous changes have been made to online help files.

1. Help Viewer. A new Help Viewer window is now available for the online help system. This floating window allows help topics to be displayed within the program, without disrupting the window visibilities, and without requiring use of an external program (such as a web browser).

   Choosing any online Help item from the Help menu opens the new Help Viewer. As with other floating (palette) windows, this window remembers its position and visibility, and loads the last Help page visited when opened.

   Clicking on a link to an Internet-based Web page (or any other file which lies outside the CrystalMaker Help folder, or which is not HTML) will open a default application.

2. Improved CIF and SHELX Support. CrystalMaker can now process special-case SHELX files with constrained or refined site occupancy data. CrystalMaker reads free variables (FVAR cards) from the SHELX file, and uses these to decode site occupancy factors from the supplied data (which may include large negative values).

   In addition, when reading CIF and SHELX files, site occupancies are now sorted in descending order by occupancy ratio, ensuring that sites are associated with the dominant element.

3. Enhanced Optimize Range Commands. The Hide/Repair Molecular Fragments commands are now significantly faster, especially for larger structures. In addition, if these commands fail (i.e., the structure is not a molecular crystal), the previously displayed structure is now correctly restored.

4. Improved Support for Multiple Displays. All window positions, including those of palette windows, are now correctly calculated, retained, and restored on systems with multiple displays.

   When entering full-screen mode, the application will now fill the screen of the display on which most of the Main Frame window resides.

5. Model Options Enhancements. Several changes have been made to the performance and appearance of the Model Options dialog:

   • A more efficient mechanism has been implemented for applying changes made in the Atoms pane to large structures.
   • The Apply Default Style button is now labelled Use Default Style.
   • Background images are now drawn correctly when Tile on Screen or Scale to Screen are specified in the Background pane.

6. Miscellaneous Changes. This version includes a number of minor changes and bug fixes:

   • For users whose licence code has an expiry date, an alert is now displayed when the licence is within 10 days of expiration, giving you plenty of time to place your renewal order!
   • Changes to the axial range limits in the Transform > Set Plot Range palette window are now applied correctly when the Live Update and Auto Scale options are set.
   • The Transform > List Coordinates, List Atom Types, and List Bonds commands now automatically make the Overview window's Log pane visible, so that their output can be seen.
   • Initial control focus is now correctly set in all dialogs, and tabbing between controls has been made more consistent.
   • Keyboard input is again handled correctly following display of the Status Window.
   • Dialogs now use a Help icon button that matches the current system Help icon.
   • Palette windows can no longer be closed by pressing the Escape key; use the Close box in the window frame.
   • Release notes are now always displayed for your reading pleasure following Update installations.
   • The "No objects in selection" subtitle is no longer displayed except after operations in which the user interacts directly with the display (e.g., drag selection).

1. Assemble Views using Drag-and-Drop. Window views can now be created simply by dropping any CrystalMaker binary or text file directly into the Views pane.

   This provides a quick, easy, and intuitive way to assemble the frames of an animation or movie. Just drop the files you need directly into the Views pane. Each file is loaded into the current Graphics window and a corresponding thumbnail (or set of thumbnails for a multi-structure file) appears in the Views pane.

   You can also add multiple Views to the Views pane by clicking the window's Add (+) button, and using the resulting Open File dialog to select your files.

   Window views can be synchronised, rearranged, updated, or deleted before being displayed as an animation (Actions > Play) or exported to a movie (Actions > Save as Movie).

2. Improved HTML Output. Web page output has been greatly improved. Oversize graphics are now scaled down to fit within the page size. Data tables are more attractive and now contain far more information, including:

   • Site occupancy data.
   • Errors in cell parameters and fractional coordinates.
   • Atomic dispacement parameters.

3. Edit Bonding Changes. The Auto Set Range checkbox has been removed from the Edit Bonding dialog, to simplify the interface. When a bond is created, CrystalMaker will use the sum of the element radii to calculate an appropriate maximum bond length (which can then be edited).

   In addition, a problem in which coordination information was not properly initialised for certain classes of bonds has been corrected.

4. Improved Shell Interaction. CrystalMaker now uses an improved mechanism for handling dropping of files onto the application's icon or double-clicking of files from Explorer windows. This should result in better performance and reliability, especially on Windows Vista.

5. Performance Improvements. Significant improvements to performance have been made in a number of areas, including:

   • Memory is now allocated much more efficiently when reading CIF files, and handling of large P 1 structures is also more efficient.
   • Rendering speed has been markedly improved for certain types of video cards, and general updating of the Graphics window is now much more efficient.
   • Rendering speed images with gradient fills or scaled images has been greatly improved.
   • Unnecessary replots when clicking the Zoom tool buttons have been eliminated.
   • Bond rendering efficiency has been improved. Also, gaps no longer appear when drawing renderd bonds at large scales.

6. Miscellaneous Changes. This version includes a number of minor changes and bug fixes:

   • Applying Model Options settings to massive structures is now considerably faster, thanks to an optimised algorithm.
   • The Calculate Angle window is now correctly sized when updating from earlier versions of CrystalMaker.
   • A problem in which online Help and other files accessible via the Help menu were not opening as expected has been fixed.
   • The Status window and its progress bar are again properly displayed when reading single-dataset data files.
   • The application no longer displays an error message when resetting preferences to factory defaults.
   • Installer scripts no longer display alerts when installing silently from the command line.

1. Torsion Angle Signing. Torsion angles, measured using the Torsion Angle tool, are now signed.

   The torsion angle between four atoms A-B-C-D is the angle by which the vector A-B must be rotated in order to eclipse the vector C-D when viewed along the vector B-C. Torsion angles are generally expressed in the range −180° to +180°. According to convention, a positive sign denotes a clockwise rotation (of the vector A-B), and a negative sign denotes an anticlockwise rotation.

2. Powerful Atom Info Tool. This tool now provides much more detailed information about the clicked site. Clicking the small 'i' button in the Atom Info 'tool tag', now results in the Log pane of the Overview window being made visible, with the following data printed:

   • Description: atom number, site label, occupancy
   • Bonding environment: coordination number, plus actual number of bonds plotted
   • Polyhedral data (if relevant): number of faces and vertices, plus volume
   • Table of coordinates and distances to bonded neighbours
   • Table of bond angles and distances

3. Improved ATOMS File Support. Spacegroup symbols and origin choices are now read from text files in the ATOMS format, thereby avoiding problems with possible missing symmetry generators in such files. Bond and polyhedral specifications are now merged, to ensure more consistent results in CrystalMaker.

   An additional feature is that ATOMS files with *.str extensions can now be loaded using the File > Import command (although most users will probably prefer to use the File > Open command, or drag-and-drop).

4. Extended CIF Output. Site occupancy data and atomic displacement parameters ('thermal ellipsoids') are now exported to the CIF format.

5. Miscellaneous Changes. This version includes a number of minor changes and bug fixes:

   • The appearance of the highlighting of atoms when using the Info, Bond Distance, Zapper, and other similar tools has been improved, as has that of the subtitle box that appears at the bottom of the Graphics pane during certain operations.
   • Text smoothing, especially for angle, distance, and info tool displays and for the Notes and Log panes, has been improved; ClearType is used explicitly when possible.
   • The speed of printing in general, and plotting and printing of Dot- and Density-style surfaces in particular, has been improved.
   • Zapping of an atom can now be cancelled by moving the cursor outside of the selected atom before releasing the mouse button.
   • Flicker during updating of the Graphics pane has been greatly reduced.
   • Edit > Select All now properly selects all items in a list.
   • The Light Direction indicator in the Rendering Options dialog's Lighting pane can again be positioned by clicking and dragging.
   • Double-clicking on a file when CrystalMaker is already running will no longer launch a second instance of the application.
   • Fixed a crash which occurred when the File > Place Molecule command was selected.
   • Opening a file or view into a new window using the Overview palette window's Action menu now works correctly.
   • Marking of the Graphics window as modified, so that the user is prompted for changes when he closes the window, is much more reliable now.
   • A problem in which certain types of polyhedra were immune to the Zapper tool has been corrected.
   • Toolbar controls (specifically the Tile button) are enabled or disabled more consistently now.
   • List controls, especially that in the Edit Bonding dialog, now behave properly when more items are added than will fit in the visible portion of the list.

1. User Interface Enhancements. All Views created when opening a multi-dataset file are now numbered, making identification easier. In addition, a problem whereby thumbnails would vanish following cancellation of a 'Save Changes' alert (during quitting) has been resolved.

   Other interface changes include an improved window toolbar, with new separator lines and improved popup menus (arrows no longer overlap text in 'Text Only' mode).

2. Miscellaneous Changes.

   • The Save File dialog again allows selection of other than the first set of extensions in the File Types combo box. Files whose names have no extensions can again be opened using the File > Open command.
   • Thermal ellipsoid outline thicknesses can now be adjusted when printing using the 'scale pen widths' setting in the Model Options dialog's Atoms pane.
   • A crash on launching the application, which would occur if the file corresponding to a Files pane entry had been deleted, has been resolved.
   • The Status Window no longer suffers from update problems, or remains open following a lengthy operation.
   • The keyboard shortcut for Model > Wireframe is now Shift+Ctrl+Alt+F to avoid conflict with Transform > Diffraction Pattern > Single Crystal.
   • The Magnify cursor again has a transparent 'lens'.
   • The Pyroxenoids data files in the Crystal Structures Library have been updated.
   • The Uninstaller now only demands a reboot if a component really cannot be removed.

1. Live Rotation Link with SingleCrystal. This version of CrystalMaker and a new version of SingleCrystal (1.1) can be linked so that rotating a crystal structure in CrystalMaker causes the corresponding diffration pattern in SingleCrystal to rotate (and vice versa). The 'live rotation' can be toggled on or off, via the Transform > Diffraction Pattern > Live Rotation menu.

2. New Plane-Fitting Algorithm. The Transform > Lattice Plane > Fit Through Points command uses a more accurate starting model, with a subsequent least-squares refinement process, resulting in more precise and reproducible results.

3. New Porosity Calculation. The new Transform > Calculate Porosity command calculates the amount of free space in a crystal. The result depends on your currently-specified atomic radii, so you may wish to edit your settings before you choose this command (e.g., via the Edit > Elements command).

   CrystalMaker uses geometric considerations to calculate the precise amount of free space, taking into account the atomic volumes and any nearest-neighbour intersections (this is not an 'available space' algorithm). Please note that this algorithm is not designed for extreme cases with over-large atoms causing multi-neighbour intersections.

4. New File Formats. CrystalMaker now supports importing of version 4 and version 5 ATOMS files, as well as Molfile and SDfile formats from Molecular Designs Limited (MDL, now owned by Symyx).

5. Window Toolbar. The Graphics window now supports a toolbar which provides handy shortcuts to commonly-used features, such as showing or hiding the window notes, sidebar or grid, setting view direction and range, and synchronizing windows/views.

   The toolbar can be extensively customised, using a contextual menu. Alternatively, three pre-set layouts are available from the Window > Toolbar submenu.

6. View Direction Menu Button. The window toolbar's View button now has a popup menu, allowing you to quickly set the orientation along commonly-used directions (e.g., a, b, c, a*, b*, c*, etc.).

7. Open Multiple Files as Separate Views. Opening multiple CrystalMaker binary files into the same Graphics window now results in each structure being opened, as a separate view, in the same window.

8. Save Window Views. A new Save Views item in the Overview window's Actions menu results in each window view being saved as a CrystalMaker binary file.

9. Revised Element Editor with Live Switching. A new Live Update checkbox has been added to the Element Editor window (Edit > Elements). With this option enabled, you can browse different element tables (e.g., via the window's popup menu), with your structure automatically replotted.

   A new 'SAR Covalent Radii' element table file has been added to the standard installation, and is available for selection in the Edit Elements window. This table, (provided courtesy of Prof. Santiago Alvarez, University of Barcelona), gives updated covalent radii values.

10. Lattice Plane Support in Angle & View Direction Windows. The orientation of the last-displayed lattice plane can now be recalled in the View Direction or Calculate Angle windows. Both of these windows now feature popup menus, to the right of the orientation fields, which include the lattice plane normal.

11. New Animation Option. When choosing the Play command from the Action menu in the Overview window, you can now choose between either unidirectional (left-to-right) or bidirectional (back-and-forth) looping.

12. Synchronise Again Toolbar Option. Users can now synchronise more quickly, suppressing the Synchronise Options sheet, and using the last-specified settings. Simply hold down the shift key whilst pressing the Synchronise toolbar button.

13. New Plot Range Controls. New controls allow easier adjustment of plot ranges in the Plot Range window ( Transform > Set Range). Multiples of unit cells can easily be added or removed, and there is the option of automatically rescaling the resulting structure to fit within the Graphics pane.

14. More Powerful Spacegroup Recognition. Spacegroup symbols that use parentheses to designate subscripts (International notation) can now be recognised. For example, P 2(1)2(1)2 for P 2₁ 2₁ 2. This should mean that CIF and other file formats (e.g., originating from Bruker) are easier to load.

15. Performance and Usability Enhancements. A number of existing features have been improved or had new capabilities added:

    • The Transform > Calculate Angle window now displays data with up to 5 decimal places, allowing more precise data entry.
    • Icons in Tools palette buttons and elsewhere in CrystalMaker are now drawn much more smoothly.
    • File I/O performance has been improved significantly; in most cases, reading both CrystalMaker binary files and text files is from 5 to 8 times faster than before. This greatly improves opening of multi-structure files.
    • Substantial improvements to the mechanism by which Graphics windows are opened and initialised greatly improves performance and stability.
    • The CPK Element Tables now specify a darker colour for carbon atoms.
    • CrystalMaker now properly handles file types with multiple extensions. Among others, the Chem3D *.cc1 and *.cc2 file extensions are recognised.
    • Basic licence information is now printed to the Log pane in the Overview window on application launch.
    • Synchronising atom colour, radius, and style information between Graphics windows now synchronises for all matching element symbols, taking into account whether the site labels match.
    • Transform > Lattice > Hide now has Shift+Ctrl+Alt+/ as a shortcut for convenience.
    • The Video palette no longer flickers when no recording is being performed and the frontmost Graphics window is performing auto-rotation. Also, Video palette controls are updated much more reliably.

16. Improvements and Fixes. A number of outstanding issues have been addressed in this release:

    • A crash which occurred when editing a structure with a single site (deleting and then adding back the site) in the Edit Crystal or Edit Molecule dialogs has been fixed.
    • Fixed a crash which occurred when deleting bonds in the Edit Bonding dialog when the number of bonds was more than would fit in the list.
    • Fixed crashes which could occur as a result of closing a Graphics window in the middle of a video recording.
    • Fixed a hang which could occur on launch if the Graphics window's default size was too small to allow the Site Browser to be made visible.
    • The application no longer crashes if bonds are edited following a synchronisation of bond data across Graphics windows.
    • Duplicate elements in a site occupancy are no longer generated when importing CIF data.
    • Files containing unsorted molecular data are now read correctly (i.e., by element and site label).
    • Edit Elements window's Element Set popup menu now properly sets itself to 'Custom' whenever the contents of the element set are edited.
    • The Graphics window Ruler again properly initialises its text and divider colours.
    • Fixed a timing-sensitive problem which could cause the Edit Crystal or Edit Molecule dialog to open when opening very large structures.
    • Pressing the Delete or Backspace key to delete a selection in the Graphics pane now works reliably.
    • The Site Browser pane and other pane states are again preserved and restored as expected when opening new Graphics windows.
    • Spacegroup symbols are no longer converted to full international format when being written out to CrystalMaker binary files.
    • Switching between identically-sized Graphics windows during a video recording no longer causes the non-target window's graphics to appear in the movie.
    • Synchronising views with a maximised Graphics window now works correctly.
    • Choosing Save Files List from the Action menu in the Overview window now actually saves the files as expected.
    • Thumbnails in the Overview window are now sized properly at application launch.
    • When plotting striped or hatched atoms, the centre line is no longer drawn heavier than the other lines.
    • The app no longer complains at launch if preferences it expects to see are not present; it now silently uses the default values.
    • Opening of multiple online Help browser windows when F1 is pressed is even less likely now.
    • Fixed a problem with alert dialogs which could cause the user to be unable to click the dialog controls.
    • A number of accelerator (keyboard shortcuts) have been corrected.

1. New Help Menu Features. The Help menu now includes two new commands, giving access to a PDF version of the printed Setup Guide, and easy access to the 'What's New' section of the Online Help. Another improvement is that pressing the F1 key should no longer open multiple Help windows.

2. Faster File Import. Multi-structure PDB and CIF files are now loaded up to four times faster than before. In addition, the Overview window's Files pane now receives dropped files ten times faster than before, making it easier to build up file collections and browse them.

3. Smooth Site Browser Updates. The Site Browser (both in the palette window and the Sidebar pane in the Graphics window) now behaves less obtrusively: flicker in the Site Browser when loading structures has been greatly reduced, improving appearance and performance.

4. More Flexible Installation. The CrystalMaker for Windows Installer now allows installation by users who are members of the Power User group, in addition to Administrators.

5. Flicker-Free Video Recording. The Video palette controls are now updated more reliably and no longer flicker during recording. Switching between two identically-sized Graphics windows during a video recording no longer causes the image from the window not being recorded to appear in the movie. Closing a Graphics window in the middle of a video recording no longer causes a crash.

6. Better Spacegroup Handling. In the Spacegroup Browser, clicking on a spacegroup item after clicking the Show All Settings checkbox no longer causes the list to scroll to the top and lose the selection. Spacegroup symbols are no longer converted to full international format when being written out to CrystalMaker binary files; the user's specification is preserved.

7. Vista List-Editing Bug. On Windows Vista, editing scrollable lists could be problematic, as the system caused the list to scroll back to the first column when an editable item was clicked - with the possibility that the editable item was scrolled out of view. This problem has now been addressed, and horizontal/vertical scrollbars now appear as required. In addition, pressing the Escape key now ends an editing session and discards any changes.

8. PDB Connectivity Data. A problem with 'mangled' bond data in exported PDB files has now been resolved. When exporting a PDB file, all visible sites are listed in the output file, together with their serial numbers and full connectivity information.

9. Miscellaneous Changes. Various additional, miscellaneous improvements and bug fixes have been included in this release:

   • Pressing the Enter or Return key whilst editing thumbnail captions in the Views pane now ends the editing session and preserves the changes; pressing the Escape key cancels the edit and discards the changes.
   • When navigating through Overview panes with the arrow keys, the Graphics window is now updated as each thumbnail is traversed, providing full animation. If a structure with selected items is loaded during navigation through thumbnails whilst an arrow key is held down (as a repeating key), the selected items no longer move; navigation through the thumbnails continues as expected.
   • The Overview panes no longer clear the currently selected thumbnail when the user clicks in the Actions popup menu button or in another palette window.
   • Choosing the Save Files List command in the Overview window's Actions menu now saves the files as expected.
   • Choosing Transform > Define Supercell and clicking Cancel in the dialog now leaves the structure unchanged, as expected.
   • Polyhedral plots with sites that have the 'Sphere + Stick Bonds' style are now displayed correctly, even when some sites are only partially bonded.
   • Drag-and-drop target highlighting has been improved.
   • The progress bar is now updated correctly when saving structures with large numbers of polyhedra.
   • When using Selection > Atoms > Labels to Textboxes, the colour of the text in the new textbox now matches that of the label.
   • Deleting bonds in the Edit Bonding dialog when there are more bonds than will fit in the dialog window no longer crashes the application.
   • Removing the sole site of a single-site structure, adding a new one, and clicking OK in the Edit Crystal or Edit Molecule dialogs no longer crashes the application.
   • Launching CrystalMaker when the Graphics window default size is too small to allow the Sidebar to be made visible no longer causes the application to hang.
   • Fixed a problem with CrystalMaker's alert dialogs which could cause the user to be unable to click the dialog controls if the alert is displayed during a mouse-dragging activity (such as resizing the window).

1. Improved Drag-and-Drop Behaviour. When dropping a file into a Graphics pane, the associated Graphics window is now brought to the foreground and the file opens in the target window as expected.

   Dropping files or folders into the Graphics pane now loads the files into the same window sequentially and adds their thumbnails to the Files pane. (Dropping files into the Main Frame background opens the files in separate windows.)

2. Revised Sidebar Control. When switching Workspaces (using the Window > Workspace menu commands), the Notes and Site Browser (Info) panes are now shown or hidden as appropriate to the Workspace.

   The Sidebar pane states are preserved when switching out of Full Screen mode, or when opening new Graphics windows, and the Window > Sidebar menu now behaves correctly.

3. Improvements to Auto Rotation. The Auto-Rotation dialog now checks to ensure that the oscillation period is greater than the rotation interval. The menubar is now hidden during auto rotation in Full Screen mode; pressing the Escape key will now cancel the auto rotation (press Escape again to leave Full Screen mode).

4. More Seamless Synchronization. Improvements have been made to the design of the Synchronise dialog, and to the subsequent behaviour, so as to make the entire operation more seamless and responsive.

   When synchronising window Views, the Graphics window is updated more cleanly, with View thumbnails refreshed in sequence, thereby providing feedback as to the progress of the operation. An issue relating to synchronization for a maximised Graphics window, has also been resolved.

5. Enhanced Play Command. The Play command, available from the Actions menu in the Overview window, has been refined, and no longer results in generation of spurious History events, or a progressive slowdown in performance over time. Cancelling Kiosk mode no longer results in palette windows being hidden, or dimming of items on the Window > Palettes submenu.

6. Miscellaneous Changes. Various additional, miscellaneous improvements and bug fixes have been included in this release:

   • A problem which could affect the conversion of lattice planes to vectors for structures read from CrystalMaker binary files has been corrected.
   • Ellipsoid checkboxes in the Atoms list of the Model Options dialog are now set correctly. (Sites with checked ellipsoids will be displayed as thermal ellipsoids; unchecked sites will be displayed as small spheres.)
   • The New Window with this View command now works correctly for a newly-opened structure (i.e., when no history event has been generated). Structures are correctly scaled when using this command.
   • Tools that make use of 'rubber-banded' lines (e.g., the Distance tool) now display the lines properly in Full Screen mode.
   • Palette windows located at or near the top of the primary display when CrystalMaker quits are no longer shifted down when the application is relaunched.
   • The state and position of the Taskbar are now taken into account when ensuring that windows are visible on the Desktop when launching CrystalMaker.
   • The Plot Range palette controls are correctly enabled when opening certain structures.
   • Thermal ellipsoid octants now have more subtly-defined traces.
   • Using the Add (+) button to add files to the Files pane now ensures that invalid files are not added to the pane.
   • When a new thumbnail is added to the Files pane, the pane now scrolls to make the thumbnail visible.

1. Improvements to Spacegroup Handling. The Spacegroup Browser has been improved in two ways: unconventional spacegroups are displayed using Short International symbols (where possible), and a problem which could cause the application to hang when searching for particular spacegroups has been fixed.

   General equivalent positions, specified using floating-point offsets (as opposed to the more usual fractional form) can now be read from SHELX and other text files.

2. User Interface Enhancements.

   • Pressing F1 whilst a modal dialog with no associated help is in the foreground now brings up the default Help page in the user's Web browser. Also, pressing F1 no longer results in two of the same help page being opened in the Web browser.
   • The correct tool cursor is now restored when the mouse is over the Graphics window and the wait cursor is removed.
   • Changing the colour of an atom or site in the Site Browser now immediately updates the colour of the icon in the browser.
   • The About Box is now drawn with a white background.

3. Miscellaneous Changes.

   • The Installer will now detect an existing All Users installation and give the user the option to uninstall it.
   • Fixed possible memory leaks involving rendering of surfaces.
   • Bonds no longer cross the divide between halves of stereo mode images.
   • Plain bonds are now rendered with depth fading taken into account.

1. Improved Tool Tip Support. Tool tips have been re-enabled for the Tools palette, and tooltips are now available for virtually all dialog and palette windows.

2. Installer Enhancements. A number of improvements have been made to the Installer and Updater to ensure a more consistent and stable application environment.

   • When performing a major version upgrade, the Installer now requires that the previous version be uninstalled first, and will do this automatically for you.
   • The Updater will now automatically select the correct installation context (single-user or All Users); if you wish to change the type of installation, you will have to uninstall and then re-install from your CD-ROM.

3. Miscellaneous Changes. A potential memory corruption problem, arising from the import of one or more invalid text data files, has now been fixed.

This version has no new functionality but does fix a problem with an expiration date that had inadvertently crept into the shipped program.

1. Enhanced CIF support. Error values for cell parameters and fractional coordinates can now be read from CIF files. These data are used in the program's error propagation, when measuring interatomic distances on screen, via the Transform > List Bonds command, or in the File > Export > Bond Data command.

2. Installer and Updater Enhancements. The Installer is now more flexible, allowing installation of non-core components without overwriting an updated application.

3. Improved Printing. Printing from CrystalMaker has been improved to ensure that output is correctly scaled to fit the page. Both red-blue and stereo-pair plots are now printed correctly. Rendered bond cylinders and textboxes with lines are both now output correctly.

4. Video Output. A number of improvements have been made to video output. Video output quality can now be previewed, using the Compression Options dialog. Linear and QTVR movie frames are again recorded properly, and the Video Recorder palette's controls are now updated correctly following the completion of recording.

5. Annotation Issues Addressed. The Selection > Select > Textboxes command now correctly selects all annotation objects; the Edit Annotation palette is now correctly displayed, and annotation objects are correctly scaled in stereo-pair plots.

6. Improved Bond Data Export for Molecules. The File > Export > Bond Data command now gives more specific information for structures in molecule mode. Atom numbers, labels and orthogonal coordinates are summarised, followed by the standard listing of bond distances and angles for each atom.

7. Miscellaneous changes. This release includes a number of minor changes and bug fixes, which are listed below:

   • Automatic bond searches now correctly update site coordination numbers.
   • A problem which affected the scaling of some molecular structures stored in text files on initial input has been fixed.
   • Keyboard shortcut (accelerator) keys are handled much more reliably now; an accelerator intended for the Graphics window will be properly handled even if a palette window has the keyboard focus.
   • File Preview icons are now displayed for non-administrator users in All Users installations.
   • The Selection > Select > Deselect All command has been renamed: Clear Selection. Choosing this command now immediately deselects all items.
   • Auto-positioned atom labels are correctly displayed for wireframe structures.
   • Stick plots are now displayed correctly, with rounded 'ball-joint' spheres.
   • The default multipliers for the Define Supercell dialog are now (2,2,2), and the structure is now properly replotted after applying changes.
   • General equivalent position data from CrystalMaker Text, STRUPLO, and CIF files are now imported and exported correctly.
   • The Plot Range palette now updates immediately and the unit cell is properly displayed following a Transform > Molecule To Crystal command.
   • Choosing the Help command from the Site Browser contextual menu now opens the Site Browser help page.
   • The image from a previous Red-Blue or Stereo Pair mode rendering no longer appears after switching back to Mono and trying to select an atom with, e.g., the Bond Distance tool.
   • The Site Browser is now updated properly after a text file has been loaded into an existing window from the Files pane.
   • The rendering of thumbnail badges for text files in the Files pane has been improved.
   • Non-administrator users running CrystalMaker in multi-user installations no longer get the 'unable to read preferences' alert every time the application is launched.

1. Save Files command. A new Save Files command has been added to the Action menu in the Overview window. This sequentially opens and re-saves all files represented in the Files pane, allowing you easily to update your CrystalMaker binary files to the latest format (with the added benefit of embedded file previews).

2. More Play Options. 0.1, 20, 30 and 60-second intervals have been added to the Time per structure menu in the Play Options dialog.

3. Easier File Favourites. The Overview window's Add (+) button is now enabled for the Files pane. This allows you to add files to the Files pane using a standard file dialog.

4. Miscellaneous changes. This release includes a number of minor changes and bug fixes, which are listed below:

   • The Edit > Copy Graphics, File > Export > Graphics, and File > Export > Web Page commands again generate correctly-sized and clipped images.
   • Choosing the Edit > Preferences command no longer causes a crash.
   • The progress window no longer remains active indefinitely after copying or exporting large, high-resolution images.
   • In Black-and-White mode, rendered and translucent atoms no longer have coloured or random backgrounds.
   • Plain cylinder bonds are now smoothed in black-and-white mode, and bonds drawn in polyhedral plots are also smoothed when they should be.
   • Playback of structures from the Views or Files pane with rotation and fast rotation mode is now smoother.
   • The File > Take Snapshot command no longer switches the Overview window to the Views pane.
   • After using the Overview window's thumbnails slider control, scrolling the mouse wheel will now scroll the thumbnails, not the slider.
   • Palette windows now retain their visibility state when switching in and out of Full Screen mode.

1. Workaround for editing issues. Tabbing while editing to the last column of the Edit Molecule dialog no longer crashes the application. Tabbing between list control fields in Windows Vista now works. Editing of cell parameters in the Edit Crystal dialog now works correctly and the Backspace and Delete keys can now be used in this dialog.

2. Vista document icon fix. CrystalMaker document icons now correspond to the correct document types, and double-clicking CrystalMaker data files will now launch the app and open the file as expected.

   (Note that drag-and-drop of multiple files onto an unlaunched application icon under Vista is not entirely reliable, and will be addressed in a future release.)

3. Miscellaneous changes. A number of minor issues have also been addressed in this release:

   • A problem in generating general equivalent positions, which resulted an incorrect number of atoms and coordination values for complex spacegroups, has been fixed.
   • Atoms are now scaled properly in stereo pair plots.
   • In All Users installations, a properly-licensed application no longer asks the non-administrative user for his licence code.
   • Schoenflies symbols are now rendered correctly in the Spacegroup Browser (Windows Vista).

1. Edit Thermal Ellipsoid Data. Isotropic and/or anisotropic displacement parameters can now be edited using a completely-revised Edit Crystal window. Users can customize the data display, with the option of basic (coordinates-only) through to advanced (all data) view settings.

2. Supercells. Multiple unit cells can be merged into a single unit cell, thanks to the new Transform > Supercell command. This is especially useful when attempting to generate input for computer simulation studies.

3. Molecule-to-Crystal Command. Convert aperiodic molecular data into periodic, crystallographic data. Ideal for working with computer simulations where tiling is required, or for simulating diffraction patterns from molecular data.

4. New Monoclinic Spacegroups. Unconventional monoclinic spacegroups are now recognized, and supported, by the Edit Crystal window. These include 29 new spacegroups with their unique axes parallel to a, as well as spacegroups with unique axes parallel to b and c.

5. "Hidden" Orthorhombic Spacegroups. All known settings for orthorhombic spacegroups have been added to CrystalMaker. These include spacegroups which are not listed in the International Tables for Crystallography because they have the same symbols as other settings, albeit with slightly-different symmetry operators (GEPs).

   An example is spacegroup 17, P 2 2 2₁ which is listed as having three unique settings (position of the screw diad) out of a maximum of six possible axial settings (abc, acb, bac, cab, bca, cba). However, closer inspection reveals that spacegroups with the same symbol, but different axial settings, are not quite identical, e.g.,

   axial setting abc yields spacegroup P 2 2 2₁ with origin at 2 1 2₁

   axial setting bac yields spacegroup P 2 2 2₁ with origin at 1 2 2₁

   These unique settings are now listed as different "origin choices" for the relevant spacegroup symbols.

6. List Atom Types Command. A new command to summarize the number of atoms currently displayed on the screen, and the number of different element types. The chemical formula for the current display (c.f., the ideal formula for an infinite crystal) can also be shown.

7. Depth Profiling. This new feature allows you to easily visualize the interior of a bulk material. You can profile the material's structure, by controlling the vertical extent of material to be shown at any time. Atoms "in front" of the slab can be hidden completely, or made translucent; atoms beneath the slab can be faded into the background.

8. Automatic Positioning & Scaling of Atom Labels. Atom labels can now be automatically positioned so as to minimize the chance of overlap. This is a new option (checkbox) in the Labels pane of the Model Options window (which also gives the option of static label positions). Label positioning is further enhanced by using font metrics to better vertically-adjust the label.

   Another new Atom Label option is to have labels automatically rescaled as a structure is zoomed. This can be useful when you need to start with an extended structure (e.g., a molecular crystal) and then cut away much of the structure to reveal a sub unit. The atom label size automatically adjusts as the scale changes, so that labels remain correctly proportioned relative to atom spheres.

9. Labels-to-Textboxes Command. As an alternative to relying on automatic label positioning, you can opt to convert selected atom labels into textboxes. These can then be edited and moved freely - ideal for final output.

10. Thermal Ellipsoid Sphere Override. One of our most frequent requests was the possibility of turning off thermal ellipsoid display for specific sites in a structure, and to plot those sites (generally H atoms) as small spheres.

    The Atoms pane of the Model Options window now includes thermal ellipsoid checkboxes in its scrolling list. Turning off a checkbox causes that site to be plotted as a sphere. The sphere radius can be customized using the new Thermal Ellipsoids Sphere Radius text edit field.

11. Customize Ball-and-Stick Sizes. We have opened up the program to allow control over the relative radii of ball-and-stick spheres (compared to space-filling spheres), and the minimum radius used to plot ball-and-stick spheres. These settings can be edited via new text fields in the Atoms pane of the Model Options window.

12. Intelligent Auto Scaling. CrystalMaker features a new display mode which adapts to changing plot size by automatically scaling the structure; you no longer have to switch into or out of "Auto Scale" mode (although there is a command to scale the structure to fit within the current plot size). The new scheme makes it easier to switch into, and out of, full-screen or kiosk mode, without having to repeatedly zoom in or out.

13. GSAS File Import. GSAS (".exp"> files can now be imported. The file format is auto-detected, so in most cases you can use the File > Open command with these files. As with other file formats, CrystalMaker is strict about enforcing file formatting rules.

14. PDB Crystal Import. PDB files that contain the requisite crystallographic data (e.g., CRYST1 card) can now be loaded as crystals, giving full access to the program's features including display of thermal ellipsoids and simulation of diffraction properties (via SingleCrystal or CrystalDiffract).

    Note: The original PDB "molecule" view is preserved, following crystal import. Temperature factors are imported following successful validation.

15. Improved PDB File Handling. Multi-structure PDB files are now loaded as separate views in the same Window, thereby allowing easy comparison and animation.

    Loading of large PDB files is now considerably faster than in previous versions.

    When exporting a structure in PDB format, the connectivity information is now saved, using CONECT cards. Any crystallographic data are exported in REMARK fields.

16. Improved CIF File Import. Multi-structure CIF files are now loaded as separate views in the same Window, thereby allowing easy comparison and animation.

    Structures loaded from the same CIF file (into different window views) are named using the CIF data_ block descriptors.

    Where a CIF file contains both a spacegroup symbol and a spacegroup number, we give priority to the symbol, as this generally gives a more detailed summary of the structure's symmetry.

17. Synchronize Windows and Views. Perhaps the most-powerful and useful command ever! Choose your master view or window, execute the Window > Synchronize command and use the sheet to specify which options you'd like to synchronize. Finally, press the OK button to update all other views or windows.

18. Multi-Structure Animation. Effortlessly browse through huge numbers of structures saved in multi-structure CIF or PDB files, compare adjacent "frames" with a press of the arrow key, and save an animation with a single menu command. This is a great way to analyse structural changes and phase transitions!

    Use the new Synchronize command to synchronize all of your Window's views. This way you can set your model type, bonding, colours and plot range for one structure, and have your changes automatically applied to all other structures.

    Rename and rearrange the subviews, then use the Overview Window's Actions menu to automatically save the views as an animation, in QuickTime movie format.

19. File Favourites. With the new Overview Window you can organise unlimited numbers of recent or favourite files. Simply drag-and-drop files (text or binary) or folders (e.g., your entire structures library) into the Files pane of the Overview window, and thumbnails/icons will be automatically generated. Drag thumbnails to rearrange them, then click to load the structure.

20. Slideshow/Kiosk Mode. The Overview Window's Actions menu has a new Play command, letting you display animated slideshows for all your favourite files or window views. You have the option of rotating each structure, looping the animation or slideshow and using "Kiosk Mode" in which all user interface elements are hidden: great for presentations or demonstrations.

21. Full-Screen Working. Focus on your work with the new Full Screen mode. Your structure is automatically zoomed to fill the screen and extraneous clutter hidden. Automatic menu bar and dock hiding is enabled, and you can summon up the appropriate palette windows to access the full range of tools, as needed. To cancel Full Screen mode, simply click the escape key.

22. Cycle Through Windows. A new Window menu command lets you cycle forwards or backwards through multiple windows. This is particularly effective in full-screen mode.

23. Fast View Selection. The Set View Direction sheet/dialog includes four new buttons for immediate access to common view directions:

    a, b, c, [111]

    Clicking one of these buttons causes the orientation to be applied and the sheet/dialog immediately hidden. Holding down the option/alt key gives access to a further four directions:

    N(100), N(010), N(001), N(111)

24. Streamlined Overview. The Overview Window has been completely redesigned. It now provides drag-and-drop access to custom window views, favourite files and undo states. A "Log" pane replaces the previous Output Window, thereby reducing window clutter. Thumbnails can now be dynamically resized, using a slider control, and custom window views (snapshots) can be updated using a new "Replace with Current View" contextual menu command.

25. Window Sidebar. The Graphics Window can now display a sidebar containing both a Site Browser and a Notes pane (earlier versions of the program had just a Notes pane). The sidebar can be customized via the Sidebar submenu of the Window menu, or by clicking the Sites or Notes buttons in the Window toolbar. To adjust the relative size of the two panes, click and drag the horizontal divider; double-click the divider to hide the Notes pane (or to show the Site Browser if that pane is hidden).

    If you are working with a large number of open windows, you may prefer instead to hide the Sidebar and display a single, floating Site Browser palette (Window > Palettes > Site Browser). The floating Site Browser palette is also available when working in full screen mode (when the window sidebar is hidden).

26. Miscellaneous Changes.

    • Faster Import of Text Files. Improvements in the Status Window's progress display have led to dramatic speed increases when importing structural data from a text file!

    • Discard Symmetry Command. This command is useful when preparing input for computer simulation work, transforming your crystal's spacegroup symmetry to 'P 1', whilst retaining the existing cell contents (i.e., the asymmetric unit is extended to include the full cell contents).

    • New Ruler & Grid. The Graphics window has a new ruler with a more intelligent system of tick mark labels. The grid display is now centred horizontally and vertically.

    • New Tool Icons. The Tools Palette sports new, colour, tool icons.

    • New About Box. The program's About window has a new, uncluttered look, whilst providing access to more information about the current software licence, including the option of displaying the software licence agreement in a separate window.

    • Improved Listing of General Equivalent Positions. General equivalent positions for all but a handful of (cubic) spacegroups are now displayed in the same order as that used by the International Tables for Crystallography. (This feature is added for the convenience of users; it does not affect the calculation of atomic positions.)

    • Resizable Spacegroups Browser. The Spacegroups Browser (formerly the "Symmetry Browser Window") is now resizable and provides more detailed information such as cell/origin choices for unconventional spacegroup settings.

    • Workspaces. A number of preset window layouts can now be accessed via the Window > Workspace menu.

    • Access to Online Crystal Structures. A new Help > Find a Crystal Structure command takes you directly to the CrystalMaker Crystal Search web page, allowing you access to some of the world's most comprehensive crystal structures databases.

    • Handy User's Guide. The full edition of the CrystalMaker's User's Guide is now available directly from the Help menu. The guide is saved as a PDF document, which is embedded within the application bundle.

    • New Selection Commands. New commands to select textboxes, vectors or all objects have been added to the Select submenu of the Selection menu.

    • Network Licence Checking. Multi-user "Lab" licences now use active licence checking technology. Users upgrading their licences (e.g., from a lab licence to a personal licence, or increasing the user limit of a lab licence) can now use the new CrystalMaker > Reset Licence command.