Version History

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.

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.

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

• When displaying information with the Info Tool, the atom numbers printed in the Log pane now match those in the Info tag.
• When reading older CrystalMaker binary files, the program now performs data validation to ensure that the ellipsoid data are suitable for plotting. (In our experience, it is possible for the results from structure refinement programs to include invalid atomic displacement parameters.)
• A problem with the Spotlight Metadata importer for CrystalMaker has been resolved. Files that contain atomic displacement parameters will now be correctly identified using the 'ADPs?' key.

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 dummy (and possibibly erroneous) values.

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

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.

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

• Fixed a minor issue with the Discard Symmetry command, in which no general equivalent positions were listed in an exported CIF file.
• Fixed a video issue which resulted in movies of red/blue stereo models containing blank frames.
• CIF files which (incorrectly) use the same site label for different sites, can again be loaded. However, we recommend that such structures be corrected, within CrystalMaker, by using the Site Browser's Generate Site Labels contextual menu command.

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, for reasons of clarity, we have renamed "Kiosk mode" as "Full screen".

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 via the Toolbar Customization sheet. Choose Window > Toolbar > Customize (or right-click on the toolbar and choose the Customize command in the contextual menu). When the sheet appears, locate the Play button icon, and drag it onto the toolbar.

Miscellaneous changes. This version includes some minor bug fixes, associated with text file import, and manipulation of Overview thumbnails:

• The default (Overview Window) Play Options have been changed, and now correspond to the new "Spinning" preset.
• A rare "File Format Error", during movie recording from the Views pane of the Overview Window, has now been resolved.
• A bug which could cause the program to crash when loading multiple text files, has now been fixed.
• CrystalMaker text files with the ".cmtx" file extension, are now loaded much faster.
• Dragging a View or Files thumbnail to the top or bottom of the Overview window, now causes the thumbnails list to be scrolled.
• Improved CIF import, to cope with unusual file formatting apparently used by the the MSA Crystal Structures Database.

More robust PDB import & error handling. Various enhancements have been made to the PDB import, to handle files with missing atom labels or other invalid data data. In addition, error messages - printed in the Log pane - are now made available following import, so that the user can better assess the scale of any problems.

Improved "Live Rotation" Mode. When using stereo-pair plots, or red/blue stereo, the same structure is always plotted twice, with different orientations for each eye. This resulted in two sets of rotations being transmitted to SingleCrystal, whilst in "Live Rotation Mode", causing simulated diffraction patterns to flicker. This problem has now been addressed, and a single - averaged - orientation is now sent.

Miscellaneous changes. This version includes some minor bug fixes, associated with text file import, window re-drawing, and manipulation of text boxes and other annotation objects:

• A rare memory-corruption issue, associated with reading multiple 'XYZ' text files, has now been addressed.
• A very-rare, random crash, caused by drawing the window ruler, has been prevented.
• Selected annotation objects now move correctly when the Arrow keys are used (and when the Graphics pane has focus).

Improved Animation Movies. Animations, created using View thumbnails, can now be exported as movies with or without looping (regular, or "back-and-forth"), and using full rendering quality.

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

Miscellaneous Changes. This version fixes an issue with some menu items on PowerPC-based systems, and a rare issue with one of the Selection commands:

• CIF files from the American Mineralogist Crystal Structures Database now have their database codes displayed in the Notes pane.

• Fixed a problem with the Selection > Atoms > Edit Coordinates command which prevented editing if one of the selected atoms happened to be the first atom in the structure. Error reporting has also been improved for this command.

• A problem with the Selection > Atoms > Style submenu, on older (PowerPC-based) Macs, has now been resolved. A colour palette was being added to the submenu, resulting in the incorrect behaviour for remaining commands on that menu.

Improved CIF Import. This version fixes various issues arising from import of CIF files with unusual formatting. This includes a problem with reading underscore ("_") characters in undelimited data items.

Miscellaneous Changes. This version includes some minor changes to the graphics, including better optimization during graphics transfer. This should finally resolve a rare issue with pixel trails remaining as a structure is rotated (when using smoothed, "antialiased", lines).

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.

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.

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".

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.

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.

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.

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.

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.

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.

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.)

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.

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.

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.

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.

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.

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).

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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).

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.

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).

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.

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.

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.

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.

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.

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.

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

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.

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).

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.

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.

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

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.

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.

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.

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.

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.

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.

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.

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

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.

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.

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,

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.

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.

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.

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.

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.)

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.

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.

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.).

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.

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.

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.

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.)

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.

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).

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.

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.)

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.

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).

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.

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.

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.

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.

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.

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.

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".

Native "Tiger" and "Leopard" Support. CrystalMaker 8.0 for Mac is designed to run natively on the latest versions of Mac OS X, 10.4 "Tiger" and 10.5 "Leopard". Windows, sheets and data browsers have been updated to take advantage of new operating system capabilities. This application is provided as a universal binary, delivering native performance on both PowerPC and Intel processors.

Spotlight. Find files by chemical composition, density, cell parameters, volume, spacegroup, crystal system or notes. You can customize your Finder-based search criteria to include multiple requests, such as all files containing "Ca" and "O" with densities between 1500 and 2000 kg/m³.

QuickLook. (Mac Leopard/Snow Leopard) Instantly preview the contents of your CrystalMaker binary files (*).

CoverFlow & File Previews. (Leopard/Snow Leopard) Browse through high-resolution previews of your CrystalMaker binary files in the Finder's CoverFlow mode. View preview icons in other Finder modes (*).

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.

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.

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.

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.

"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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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)

Spell Checking. The notes pane of the Graphics Window now supports automatic spell checking. To enable or disable this, use the pane's contextual menu, or use the Edit > Spelling submenu.

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.

Window Toolbar. An (optional) window toolbar can now be displayed, in addition to the floating tools palette. The two are designed to complement, not replace each other (though the Window toolbar can be customized to replicate much of the Tool Palette functionality).

The Window toolbar is primarily aimed at providing 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.

Three default toolbar layouts are provided: Standard, Extended and Viewer. These can be selected via the Toolbar submenu on the Window menu. Users can also customize the toolbar in the usual way (control- or right-click in the toolbar and choose the Customize command), with a choice of over 40 commands.

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).

Fonts Panel. The Notes pane of the Graphics window now supports the Mac OS X Font Panel. This panel replaces the Text menu of the previous version). To display the Font Panel, use the Notes pane's contextual menu, or choose the Edit > Font submenu.

Miscellaneous Features. This version includes a multitude of "under-the-hood" improvements, including:

• 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!

• Plot Range Options. The Plot Range window has been made more powerful with buttons to display a single unit cell's contents and to add integral numbers of unit cells along specific axes.

• 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).

• Multi-Row Browser Selection. The Edit Crystal, Molecule and Elements data browsers now support drag-selection of multiple rows. The selected rows can then be edited collectively, or deleted with a single button click.

• 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.

• Improved Site Browser Icons. Atom icons displayed in the site browser now use shadows. Hidden sites are shown as rings and sites with small spheres or wireframe display use smoothed discs.

• 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.

• Live Window Resizing. Structures can now be replotted in real time as a window is resized (this depends on your machine speed; slower machines and/or larger structures may not provide this feature).

• 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 licences now use active licence checking technology. Users upgrading their licences (e.g., increasing the user limit of a group licence) can now use the new CrystalMaker > Reset Licence command.