Version History

New Features in CrystalMaker® 8 for Mac

CrystalMaker 8.3.0 for Mac

Released: 12 Jul 2010

  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".

    Note: if you are using Mac OS X 10.6 "Snow Leopard", you may find that the rather cut-down "QuickTime Player X" ignores the "Auto Play" option. Earlier - more powerful - versions of the QuickTime Player (e.g., version 7) do recognize the Auto Play tag. We hope that this functionality will be restored in future versions of the operating system.

  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 duplicates the existing Window > Palettes > Video command.

  3. Streamlined QuickTime Movie Generation. CrystalMaker now uses the latest QuickTime system calls to generate cross-platform movies, without the need to create temporary, resource-based files. This means less clutter on your system, and avoids problems when attempting to delete the temporary files.

    The new technologies provide a workaround for a system bug which meant that some VR movies were difficult to rotate on "Leopard" and "Snow Leopard".

  4. 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.

  5. Faster Graphics. CrystalMaker now uses highly-optimized graphics transfer to provide faster frame rates when rotating structures with the mouse. For a typical screen, rotating a structure in "mono" is now 25% faster.

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

    • A new edition of theCrystalMaker 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.

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

    • QuickTime frame rates (fps) and Rotation Movie settings are now saved in the Preferences file.

    • When exporting a QuickTime VR Movie, or a Rotation Movie, CrystalMaker automatically uses the highest-quality "Full Rendering Mode" graphics.

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

    • Fixed a compiler-related issue that could cause the program to crash when importing text files on Intel Macs. (This problem did not exist on PowerPC machines.)

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

    • Fixed a rare "Singular Matrix" error when calculating new crystals.

    • A rare, memory-corruption issue, associated with deleting atoms or bonds, has now been resolved. The problem only occurred when a structure had bond specifications with non-zero minimum values.

    • CIF files with comment ('#') characters in unusual places are now processed correctly. Earlier versions of the program failed to parse CIF files which used the '#' (comment) character in data tags (e.g., the American Mineralogist Crystal Structures Database uses this character as part of its database codes).

    • Fixed a rare issue in which slow rotations of a structure resulted in trails of unerased pixels left on the screen.

    • Exported graphics (and video) now show all model elements with the correct degree of transparency. Earlier versions of the software did not explicitly set the alpha channel for exported graphics or video, which could - in rare cases - cause atoms and some lines to appear to be entirely transparent.

CrystalMaker 8.2.4 for Mac

Released: 8 March 2010

  1. Rationalized the diffraction submenu. The Transform > Diffraction Pattern submenu has been split into two separate submenus, one for Powder Diffraction and the other for Single-Crystal Diffraction. This makes it clearer that Live Rotation Mode applies only to single-crystal diffraction - and gives us more scope to add future commands for each technique.

  2. Fixed a rare problem reading from old binary files on Intel systems. CrystalMaker binary files which had been saved on a PowerPC machine, then copied to an Intel machine, without the correct file extensions, and with no file-type/creator codes, could not be read.

    Whilst we do recommend that users remember to apply the correct file extensions (increasingly important, now that "Snow Leopard" relies almost exclusively on file extensions), we also recognize that with extensive libraries of older files, this may not always be practicable. We have therefore made changes to ensure that CrystalMaker can now quickly inspect such files - and correctly determine their readability.

  3. Modernized Code. This version includes more "under-the-hood" enhancements that improve the performance in a number of areas, including:

    • Optimized the File > Open dialog, to make it faster to filter acceptable file types.

    • Modernized cursor display. CrystalMaker now uses up-to-date "Cocoa" system calls to display cursors, in place of the traditional, resource-based scheme.

    • "Drag-and-drop" support has been rewritten to take advantage of changes in how the system processes such events.

CrystalMaker 8.2.3 for Mac

Released: 4 January 2010

  1. Improved Synchronization. The Synchronize command now takes into account the coordinates of a structure's plot centre. This will be applied to the other structures being synchronized, if the Range option has been selected.

    (In earlier versions of the program, synchronizing the plot range resulted in structures being auto-centred within the Graphics pane. Whilst this worked well for many animation sequences, in some cases, crystal structures with relatively-small numbers of atoms might appear to "wobble", as the geometric centre shifted from frame-to-frame, owing to some atoms moving into or out of the plot range.)

  2. Improved Drag-and-Drop. File aliases can now be dropped into the Graphics pane, for successful loading of "crystal", text and graphics files. A rare problem in which invisible "dot" files could be dropped, has now been resolved.

  3. Refinements to CIF file loading. CIF files containing empty strings for key data, such as atomic coordinates, can now be processed. Any sites with missing data are removed, and a warning message appears in the Log pane of the Overview window.

CrystalMaker 8.2.2 for Mac

Released: 14 September 2009

  1. New "Visible Coordination" File Export Option. You can use the File > Export > Visible Coordination command to generate a text file that summarizes the connectivity of the displayed structure.

    The "Visible Coordination" 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.

  2. New "Crystal Coordination" File Export Option. 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" 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/or atom site visibilities.

  3. Miscellaneous Changes. This version includes various "under the hood" changes, plus a few bug fixes:

    • To improve clarity, the "Bond Data" command on the File > Export submenu has been renamed "Distances & Angles".
    • A minor cosmetic glitch with the Bonds Preview image in the Rendering Options window has been fixed. This problem appeared under Mac OS X 10.6 "Snow Leopard".
    • Fixed a problem with spurious characters appearing in the Molecule to Crystal error alert.

CrystalMaker 8.2.1 for Mac

Released: 14 July 2009

  1. Arrow-Key Structure Rotation. Structures can now be rotated using the arrow keys on your keyboard, if the Hand (Rotate) tool is active. This should make structure manipulation easier for those using the new, compact Apple keyboard - or a laptop keyboard.

    The left and right arrows rotate a structure about a vertical axis, which runs from the bottom to the top of the screen (the screen Y axis). The up and down arrows rotate about a horizontal axis (left to right) - the screen X axis. Hold down the shift key to rotate about an axis out of the screen: the up and left arrows rotate the structure left (i.e., anticlockwise); the down and right arrows rotate the structure "right" (i.e., clockwise).

  2. More Flexible MOLfile Import. Criteria for MOLfile validation have been relaxed somewhat, so as to allow the import of files written by some third-party software which didn't include all parameters on the Counts and Atoms lines.

  3. Updated User's Guide. The full edition of the CrystalMaker User's Guide (available using the Help > CrystalMaker User's Guide command) now includes detailed advice on QuickTime™ compressors (codecs) and has been updated to include recent changes to the program.

  4. Miscellaneous Changes. This version includes various "under the hood" changes, plus a few bug fixes:

    • The default rendering options have been changed. The point light source is now located in the top left-hand corner of the screen (instead of top right). Atom spheres now use the "China" reflectance setting instead of the "Plastic" setting.
    • A problem saving site occupancies for CIF data files has been resolved. Site occupancies are now listed under the atom_site_occupancy tag.
    • A minor display glitch affecting blank Graphics windows at program startup has been fixed. On some machines a white bar appeared at the bottom of the window; this has now been corrected.

CrystalMaker 8.2.0 for Mac

Released: 11 May 2009

  1. High-Contrast Red/Blue Stereo. CrystalMaker 8.2 provides even more spectacular 3D imaging, using a new high-contrast rendering model to give crisper, and even more tangible stereo graphics in the "Greyscale" rendering mode.

  2. Colour Red/Blue Stereo. Coloured 3D stereo models can now be viewed "out-of-the-screen" using red/blue spectacles. This is in addition to the bold greyscale and black-and-white red/blue stereo options; 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 cut out by the right-, and left- lenses, respectively). For best results, choose colours with hues that are intermediate between red and cyan, i.e., the colour ranges orange-green and indigo-blue.

  3. Accelerated Background Graphics. CrystalMaker 8.2 uses a highly-efficient mechanism for combining high-resolution background graphics (pictures or gradients) with your structural model, allowing faster manipulation than ever before.

    You can drag-and-drop a high-resolution graphics file (in any supported format, including PNG, TIFF and JPEG) into the graphics pane, for use as a background picture. In previous versions of the program, performance could suffer if the background picture was very large. CrystalMaker 8.2 provides performance that is orders of magnitude faster.

  4. Comprehensive New Background Gradients. CrystalMaker 8.2 provides extensive new gradient shading options. Two brand new options - radial and reflected - plus new angle and scaling parameters, give professional-level control to your model display.

    The Background pane of the Model Options window now includes slider controls for adjusting gradient angle and scale - options which are available for each of the four new gradient types: Linear, Reflected, Radial and Diamond.

    Note that the old "Up" and "Down" options are now replaced by the "Linear" option, which gives you full control over the gradient direction and scale. The old "inwards" and "outwards" options are replaced by the new "Diamond" option, and correspond to a 45° rotation.

    Gradients can be scaled and rotated, using the slider controls provided in the Background pane of the Model Options window. In addition, gradient starting- and ending- colours can be chosen independently of the "plain" background colour; the gradient colours can be switched, using a handy new "flip" icon.

  5. Live Model and Rendering Controls. Starting with CrystalMaker 8.2, you can now adjust many Model and Rendering Options settings in real time - including reflectance settings, illumination direction, background shading and much more.

    Simply hold down the option/alt key as you click a button or adjust a slider control in the Model Options or Rendering Options windows.

  6. Miscellaneous Changes. This version includes various "under the hood" changes, plus a few bug fixes:

    • Overview thumbnails can now be removed simply by dragging them outside the Overview pane.
    • Colour background pictures are now converted to greyscale when switching into the Greyscale rendering mode (Rendering > Greyscale), which is particularly useful when using the new high-contrast greyscale Red/Blue Stereo imaging. When switching back into the Colour rendering mode, the background picture reverts to a full-colour version.
    • Adding a background picture to an open structure, via drag-and-drop into the Graphics pane, now causes the Background pane of the Model Options window to be updated.
    • Textboxes with double arrows or lines are now displayed correctly when printed or exported at high resolution. In earlier versions of the program, the arrow/line was drawn passing across any text.
    • The Remove button in the Symmetry Options dialog is now correctly enabled or disabled, depending on whether or not a GEP row is selected.
    • In Red/blue stereo and stereo-pair plots, the displayed view direction now bisects the angle between the left- and right-hand images. (Previously, the right-hand image corresponded to the displayed view, with the left-hand image rotated by the stereo-separation angle.)
    • Black-and-White plots now show dashed-line bonds correctly at all times. In previous versions, the dashes could become obscured if the background colour was not set to pure white.

CrystalMaker 8.1.8 for Mac

Released: 2 March 2009

  1. Extended Density Calculations. The Calculate Formula and Density command (Transform menu) 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.

  2. More Detailed Summary File. The File > Export > Bond Data command now generates a more detailed output file. This includes site multiplicities (numbers of specific sites per unit cell), as well as higher precision for density (kg/m3 and g/cm3) plus number density.

  3. Improved Network Checking. The program's network checking procedure (which compares usage with the licensed limit) has been strengthened, and now correctly takes account of the software platform being used.

  4. Miscellaneous Changes. This version includes various "under the hood" changes, plus a few bug fixes:

    • The Auto Set Range checkbox has been removed from the Edit Bonding sheet. New bond specifications will automatically use the sum of the radii of the relevant elements to derive a maximum bond distance; this can then easily be edited by the user.
    • The zoom box has been removed from the Symmetry Browser palette.
    • Fixed a "Leopard" issue with "little arrows" controls in various palettes and dialogs. Such controls did not highlight correctly when pressed, although their operation was correct under Mac OS X "Tiger".
    • A minor, cosmetic issue, with PDB export for a crystal file has been resolved. Unit cell parameters are now correctly reported in REMARK lines.
    • Miscellaneous changes have been made to online help files.

CrystalMaker 8.1.7 for Mac

Released: 6 January 2009

  1. Improved Site Merging. When reading from CIF or SHELX files that contain multiple site definitions (representing substitutional disorder), occupants are now sorted correctly, so that sites can be identified by their major occupants.

  2. Expanded User's Guide. The PDF User's Guide has been updated and thoroughly revised. It now includes an new introduction, with installation details, a dedicated Interface Overview chapter plus an expanded index.

  3. Miscellaneous Changes. This version includes various "under the hood" changes, plus a few bug fixes:

    • Users with expiring licences will now be reminded, during program startup, once the expiry date is within 10 days.
    • Resetting the licence (e.g., when upgrading from a Personal to a Group licence) now results in the new details being recognized on startup. Please note that you may require administrator privileges when changing licensing data.
    • The About window is now updated as soon as new licensing data are entered.
    • Licence expiry dates are now displayed using the month name, rather than its number, so as to avoid possible ambiguity with different date formats.
    • Massive structures with "P 1" symmetry are now loaded much faster. An unnecessary duplicate-site check has been removed.

CrystalMaker 8.1.6 for Mac

Released: 26 November 2008

  1. Faster loading of massive CIF files. CIF files containing massive structures (e.g., > 100,000 atoms) can now be loaded easily. The speed of loading for larger structures is improved by several orders of magnitude.

  2. Improved Unit Cell Lines. The unit cell frame, when depicted using dashed lines, is now correctly scaled for changing output size/resolution. In addition, changing the line width now causes the length of the dashes to be scaled in proportion, giving a more consistent appearance.

  3. Error Reporting for the Place Molecule command. The File > Place Molecule command now provides better error reporting when, for example, attempting to use an older file whose format is not supported, or when file errors are encountered.

  4. Improved Preferences. Choosing to reapply saved preferences now correctly positions the Graphics window - taking into account whether or not the toolbar is visible. In addition, any recently saved Model or Rendering Options are correctly applied, and the Files pane is correctly loaded. When reverting to "Factory Settings", the Files pane is cleared.

  5. Improved SHELX Support. CrystalMaker now handles site occupancy data correctly for special cases where the occupancy data are constrained or refined. 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).

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

    • The Transform > List Coordinates or Atom Types commands now automatically make the Overview window's Log pane visible, so that their output can be seen.
    • When labelling or identifying atoms, atom numbers now start at 1, instead of 0.
    • CIF files specifying a spacegroup as a number in the range 1 - 9 can now be loaded correctly.
    • Rotating a structure using the mouse wheel/ball now continues to work after a window has been moved to a different position on the screen.
    • Tabbing between text fields in the Edit Structure sheet now works correctly. In previous versions, a bug with the Data Browser meant that after a list item had been edited, tabbing between text edit fields was no longer possible (edit items were selected in the data browser).
    • Choosing the File > Quit command whilst a modal dialog or sheet window is visible now results in the dialog or window being dismissed and the program quitting.

CrystalMaker 8.1.5 for Mac

Released: 17 October 2008

  1. Assemble Views by Dragging-and-Dropping Files. Window views can now be created simply by dragging-and-dropping any CrystalMaker- 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 drag-and-drop the files you need directly into a window's Views pane. Each file is loaded into the 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 File dialog to specify your files.

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

  2. Torsion Angle Signing. Torsion angles - as measured using the Torsion Angle tool, from the Tools palette - 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 anti-clockwise rotation.

  3. Easier Data Browser Editing. Data cells can now be edited by double-clicking their contents. This applies to all Data Browsers, as used by the Edit > Structure, Bonding and Elements commands, as well as the Site Browser.

  4. Authentication Check for Multi-User Licences. Multi-user licences can now be installed from accounts that do not have administrator privileges. The user will now be prompted to enter an administrator password which, if successful, allows the program to complete the appropriate "all users" installation.

  5. 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.

  6. Expanded Documentation. The CrystalMaker User's Guide has been revised, with updated and expanded coverage of window Views (Chapter 1: Getting Starting) and the resulting movie generation (Chapter 9: Making Movies). Online Help files have also been updated for this release.

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

    • When running the program for the first time, or running an update for the first time, the licensing and registration dialogs now appear before the splash screen.
    • The Overview window's Add (+) button now behaves consistently for the Views and Files panes. Previously, the button would either show a Files dialog (Files pane) or would take a "Snapshot" of the current view (Views pane). Now, the button displays a Files dialog for either pane, allowing you for the first time to select one or more files to be added to the Views pane.
    • Applying Model Options settings to massive structures is now considerably faster, thanks to an optimized algorithm.
    • Fixed a crash when attempting to open a text file that had no file extension.
    • An issue with the up/down arrows for the print size fields in the Print Preview dialog has now been resolved.

CrystalMaker 8.1.4 for Mac

Released: 15 September 2008

  1. 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)
    • Coordination details: number and 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

  2. 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., tje structure is not a molecular crystal), then the previously-displayed structure is correctly restored.

  3. Customizable Printer Resolution Output. CrystalMaker supports a new Leopard system feature, allowing the program to print at user-defined resolutions for certain supported devices.

    The resolutions are defined in the Print Features section of the standard Print sheet (e.g., some PostScript printers may give a choice of 600 or 1200 dpi output).

  4. 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.

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

    • Fixed an "error of type -50" problem when printing to certain printers with higher resolutions.
    • The Print Preview dialog has been improved, and now provides real-time update for print size fields or the print title.
    • Fixed a program freeze when using the Transform > List Bonds command for a structure with more than 32,000 sites.
    • Specifying a bond search, via the Transform > List Bonds command, now results in the Log pane of the Overview window being made visible, so that the output data can be immediately viewed.
    • When using the Edit Crystal sheet on Mac OS X "Leopard", the use displacement parameters checkbox is now correctly set.

CrystalMaker 8.1.3 for Mac

Released: 11 August 2008

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

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

  3. Improved Vector PICT Export. A workaround to a long-standing system issue with vector graphics, has been introduced. This avoids an occasional issue with varying line thicknesses in exported vector graphics.

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

    • ATOMS file import has been improved, to cope with longer, user-supplied site labels.
    • Licensing data are displayed in the Log pane of the Overview window on startup.
    • Citation information has been added to the User's Guide and online help.

CrystalMaker 8.1.2 for Mac

Released: 7 July 2008

  1. ATOMS File Support. CrystalMaker can now read text files produced by the old "ATOMS" program from Shape Software. CrystalMaker handles the more recent "version 4" and "version 5" formats, extracting the essential crystallographic data, plus atom colours and radii, bonding and polyhedra.

  2. Popup Toolbar Buttons. Popup menus have been added to the Model Options, Rendering Options and Overview window toolbar buttons. These menus allow direct access to specific panes within the relevant windows - so for instance, one can now quickly set a window's background settings by choosing Backround from the Model Options popup menu.

  3. 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.

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

    • A potential memory issue, arising from corrupted data in old-format CrystalMaker binary files, has now been resolved. If corrupted data are detected, a warning message will be displayed in the Log pane of the Overview window.
    • Optimize Range commands can now cope with structures that contain non-bonded atoms located on unit cell faces.
    • The default toolbar choice is now always visible immediately after creating or opening a new window.

CrystalMaker 8.1.1 for Mac

Released: 4 June 2008

  1. Loop Back and Forth. The Overview Play command now gives a choice of looping, either unidirectional ("left-to-right") or bidirectional ("back-and-forth").

  2. Open Multiple Files as Separate Views. Opening multiple files into the same Graphics window now results in each structure being opened, as a separate view, in the same window (this is analogous to opening a multi-structure file).

    The multiple files should be loaded simultaneously, in one of the following two ways, either:

    • Drag-and-drop a group of files, or a folder containing multiple files, into the same Graphics pane;

    or:

    • Choose the File > Open in Same Window command, and specify more than one file. (To choose this command, hold down the shift key when displaying the contents of the File menu.)

    Please note that opening a single-structure file does not automatically add a view to the Views pane.

  3. Synchronize Again Toolbar Option. Users can now synchronize more quickly, suppressing the Synchronize Options sheet, and using the last-specified settings. Simply hold down the option key whilst pressing the Synchronize toolbar button.

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

    • The Quick Tour PDF document has been extensively revised, including new illustrations and discussion of version 8.1 features.
    • Chem3D ".cc1" and ".cc2" file extensions are now recognized.
    • The Set Scale sheet now has its text field focused, when first displayed.
    • The Overview Play Options dialog now includes more presets for the "Time per structure" field.
    • A problem in which automatic file format recognition supported only official file extensions, has been fixed. Any text file can now be scanned for its file format, regardless of its file extension. Please note, however, that for the quickest file import, we recommend that the official file extensions are used. recognition,

CrystalMaker 8.1.0 for Mac

Released: 9 May 2008

  1. Live rotation link with SingleCrystal. CrystalMaker and SingleCrystal can now be linked, so that rotating a structure in CrystalMaker causes the corresponding diffraction pattern to rotate in SingleCrystal (and vice versa).

    To initiate the live link, enable CrystalMaker's Transform > Diffraction Pattern > Live Rotation option, then simulate a diffraction pattern directly from CrystalMaker, using the Transform > Diffraction Pattern > Single Crystal command. Your current structure is now linked with a new window in SingleCrystal.

    To stop the live link, simply uncheck the Live Rotation menu command.

  2. Porosity Calculation. The amount of free space in a crystal can now be calculated, thanks to the new Transform > Calculate Porosity command.

    Note: This command uses the currently-set sphere radii for its calculation. Users may wish to switch to Van-der-Waals radii for the most appropriate results.

  3. New "Fit Plane Through Points" algorithm. A new, two-stage algorithm is now used for fitting a lattice plane to a set of selected atoms. The algorithm uses a more-accurate starting model, with a subsequent least-squares refinement process, resulting in more precise and reproducible results, that are largely independent of the starting orientation.

  4. Molfile and SDfile import. Elsevier-MDL "Molfile" and "SDfile" formats are now auto-detected and loaded by CrystalMaker. As with other multi-structure formats (e.g., PDB and CIF), the individual structures saved in an SDfile are loaded into the same window, and represented by thumbnails in the Views pane.

  5. Faster loading of text files. CrystalMaker now uses a two-stage file-type detection process, resulting in much faster loading of text files that have recognized file extensions. This improvement is most noticeable with larger, multi-structure files, such as PDB, CIF and SDfile formats.

    (CrystalMaker can still auto-detect and load file formats that do not have file extensions, or which have non-standard extensions.)

  6. More Flexible Views. Existing CrystalMaker binary files can now be dragged-and-dropped into the Views pane of the Overview window. This should facilitate the building of movies or animations, by allowing previously-saved files to be easily added (en masse) to an existing project.

  7. Colour Shortcut Menus. Colour buttons, used for setting the background colour(s), unit cell and axial vector colours, surface colour, lattice plane colour, and so on, now include popup menus with colour shortcuts.

  8. 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.).

  9. Live Element Table Switching. A new Live Update checkbox has been added to the Element Editor window (Edit > Elements), letting users browse different element tables (e.g., via the window's popup menu), and have their structure be immediately replotted.

  10. Lattice Plane Support for 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.

    This new feature streamlines the process of calculating angles between planes, for example, the angle between two benzene rings in a molecular crystal:

    1. Choose the Transform > Calculate Angle command to display the Calculate Angle window.
    2. Select the atoms in one ring, using the Arrow, Lasso or Polygon tools
    3. Choose the Transform > Lattice Plane > Fit Through Points command. The best-fit orientation is shown.
    4. Locate the popup menu, to the right of the Direction 1 fields, and choose: Use Displayed Lattice Plane. The indices of the current plane are displayed in the Direction 1 fields, and this direction is set as a lattice plane normal.
    5. Repeat steps b-c for the second ring.
    6. Locate the popup menu, to the right of the Direction 2 fields, and choose: Use Displayed Lattice Plane. The indices of the current plane are displayed in the Direction 2 fields, and the angle between the two planes is printed at the bottom of the window.

  11. Miscellaneous Changes. This version includes a large number of additional changes, the most-important of which are summarized below:

    • Redesigned Lattice Plane Sheet. The Lattice Plane sheet (Transform > Lattice Plane > Edit) has been redesigned. The sheet no longer has a show checkbox; instead, a new show/hide item has been added to the Lattice Plane submenu.

    • Mouse-Wheel Support for Atom and Bond Lists. The Atom Options and Bond Options lists in the Model Options window can now be scrolled using the mouse wheel.

    • Improved Synchronize Command. The Synchronize command has been extended, to allow for cases where structures have different numbers of atom types/styles. The option to synchronize bond specifications now works correctly.

    • Chemical MIME Support. Chemical MIME format descriptors have been added for PDB, CIF, MOL and MacMolecule file formats.

    • Fixed "Unsorted Structure" Warning. Some CrystalMaker binary files (including our Periodic Tables examples) gave spurious "unsorted structure" warnings when loaded. Such structures are now correctly processed and, after re-saving them, can be reloaded without warnings.

    • Fixed Old-Format Plane/Vector Calculation. Old-format (CrystalMaker 2-4) binary files could result in errors when attempting to convert lattice plane normals to lattice vectors, or vice versa. This issue has now been corrected.

    • Improved Drag-and-drop. Dropped structures are now opened in the correct window, which is not necessarily the frontmost Graphics window.

CrystalMaker 8.0.4 for Mac

Released: 1 April 2008

  1. Reveal in Finder command. It is now possible to locate the source file for an Overview File thumbnail, and have this selected in the Finder. Simply control- or right-click on a File thumbnail, then choose the new Reveal in Finder command from the contextual menu. (You can also use the contextual menu to show the file path, select the file path submenu, and have the source file displayed in the Finder.)

  2. Multi-structure Error Recovery. When loading a multi-structure CIF or PDB file, the program no longer abandons import when an error is found; instead the program attempts to skip the erroneous data set and moves on to the next set.

  3. Faster Zapper! The Zapper Tool is now much more responsive: the "pow" sound plays at the same time as the "zap" animation (which is slightly faster).

  4. Improved Update Version. In order to prevent confusion about installing the update version, CrystalMaker will now refuse to run from a disc image. Instead, it will display an alert instructing users to copy the application from the disc image to their hard disc.

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

    • A potential memory issue, related to the repeated use of the Zapper animation sound, has now been resolved.
    • Clicking and releasing the mouse with the Lasso tool active no longer results in a portion of the structure being selected. (To select a region, users should click and drag with this tool.)

CrystalMaker 8.0.3 for Mac

Released: 12 February 2008

  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. Easier scaling of Overview thumbnails. Thumbnails displayed in the Views, History or Files panes of the Overview window can now be scaled by holding the command key down and moving the mouse wheel up or down (i.e., the same method that is used for scaling a structure in the Graphics pane).

  3. 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.

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

    • The Help menu has been rearranged, to make the more commonly-used items easier to find.
    • The licence agreement text has been reworded to emphasize the restrictions of certain licence types.
    • A rare issue involving invalid atom records saved in a CrystalMaker binary file has been addressed.

CrystalMaker 8.0.2 for Mac

Released: 24 January 2008

  1. Faster Overview Play command. Rotation of structures via the Play command (Overview window's Actions menu) is now much faster. When the Rotate each structure option is specified, the program now uses your Rendering > Fast Rotation Mode or Full Rendering Mode settings.

  2. Customizable Spell Checking. The Check Spelling As You Type option is now off by default. This option can be enabled via the Edit > Spelling submenu, or by using the Notes pane contextual menu. Your spell checking choice is now saved in the program's preferences file.

  3. Improvements to Overview Log. Output to the Log is now retained correctly, even if the Overview Window was initially hidden when the output was generated.

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

    • The Help menu has been rearranged, to make the more commonly-used items easier to find.
    • A warning dialog is now shown if a user attempts to launch the CrystalMaker Update version without having first installed the full program.
    • The Change Atom Type and Duplicate Selection menu commands are now disabled when working with a crystal structure.
    • The Selection > Atoms > Style submenu now functions correctly.

CrystalMaker 8.0.1 for Mac

Released: 11 January 2008

  1. Workaround for Tabbing Bug on "Tiger". We have introduced a workaround for a potential problem when tabbing in a data browser (e.g., Edit Crystal, Edit Bonding or Edit Elements). Changes made to support tabbing under "Leopard" could occasionally result in the program crashing under "Tiger".

  2. Miscellaneous Changes. Minor updates have been made to the online help and Quick Start guide.

CrystalMaker 8.0.0 for Mac

Released: 7 January 2008

  1. New version. This program is a major new version of CrystalMaker, providing the ability to work rapidly browse through massive numbers of structures, make animations, slideshows and movies. Other key features include editable thermal ellipsoids, thermal ellipsoid/sphere override, PDB crystal input and much more.

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