Key Features

1. Crystallographic Tools

• 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.

2. Model Options

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

• 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.

3. File Import/Export

• 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.

4. Productivity

• 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)

5. User Interface

• 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 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).

Other Features

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

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

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

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

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

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

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

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

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

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

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

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