What's New in CrystalMaker

Browse multiple structures in the same window, animate structural behaviour. Experience dramatic colour 3D. See your diffraction pattern rotate with the structure.

CrystalMaker features a new, streamlined user interface, designed to boost productivity - and provide easy access to powerful ways of working with multiple structures.

The new CrystalMaker interface, here running on Mac OS X.

Streamlined Windowing

The default window count has been reduced from five, down to three windows, thanks to a new Sidebar in the Graphics window (which can show both a Site Browser and a Notes pane) and an enhanced Overview window. A window toolbar can now be displayed, designed to allow handy shortcuts to commonly-used features, such as showing or hiding the window notes, sidebar or grid.

Overview Power

The Overview Window has been completely redesigned. Custom window views, favourite files and undo states are represented by thumbnails in three other panes. Thumbnails can be resized using a slider control, rearranged and renamed.

You can use the Files pane to keep track of your favourite files: just drag-and-drop any file or folder into the pane; any text or CrystalMaker binary files will be loaded and thumbnails shown. You can display animated slideshows using the contents of the Files pane or the Views pane. You have the option of a full-screen "kiosk" mode in which all interface elements are hidden: great for presentations!

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.

Breathtaking new visualization option provides an amazing sense of depth (and colour), without requiring expensive, clunky hardware.

Red/blue colour 3D stereo image of a DNA strand entwined around a nonotube.

3D Colour Graphics The Easy Way

CrystalMaker has long featured red/blue stereo graphics, but the new version takes this to a whole new level. Not only are the graphics much bolder, with enhanced dynamic range, but you can now view them in vivid colour!

No longer do you require expensive and bulky "shutter glasses" with old-fashioned CRT monitors; neither do you need to blow entire budgets on proprietary "Cave" graphic systems. Instead, you can sit comfortably in front on your modern, low-energy LCD display, with just a lightweight pair of oh-so-inexpensive red/blue stereo spectacles between you and your immersive 3D graphics.

Works Great with Projectors

Even better, you can share the experience with your colleagues and students: the wide viewing angles of modern LCD displays allows everyone in the room to experience the effect. And if you want to present your structures in a lecture or convention, you can project them in the usual way - just hand out extra sets of red/blue stereo glasses. Make sure to retrieve them afterwards though: once your audience has experienced the power of our 3D colour graphics, they'll all be clamouring for their own sets, and software to match!

An Out-of-Screen Experience

The Stereo Standout feature lets you move the 3D model back and forth, so that it appears to hover right outside the computer screen. Indeed, the greater your viewing distance from the screen, the more dramatic the results get. This is a great advantage when projecting the graphics: your audience will experience truly spectacular 3D effects. Just warn them to duck when you rotate your long-chain molecule in mid-air right before their eyes...

Four new file formats are supported, and support for existing formats is strengthened.

New Formats

CrystalMaker now supports import of structural data from GSAS experiment (".exp") files, and the loading of PDB files as crystals (rather than as molecules). The new program also supports Elsevier-MDL "Molfile" and "SDfile" formats, as well as output from the old "ATOMS" program.

Faster Loading

Text files now load much faster thanks to an improved status display. This is particularly evident for multi-structure PDB and CIF files. Those files are also loaded in a more convenient manner, with the individual structures displayed as separate Views in the same window: allowing easy browsing and animation.

You can now edit atomic displacement parameters ("thermal ellipsoids") within the program and control the way in which they are displayed.

Part of the cubane structure, displayed in CrystalMaker's "Black-and-White" line-art option, with H atoms shown as small spheres.

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.

Thermal Ellipsoid 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.

Effortlessly browse through huge numbers of structures in the same window. Synchronize settings, arrange the frame order, animate the results - and save as a QuickTime movie.

Multi-Structure Workflow

With CrystalMaker, multiple structures can be loaded, processed and visualized in one seamless action. Just drag-and-drop multiple files, or multi-structure CIF/PDB files, into the same window. The resulting structures are represented by View thumbnails which you can click to load, or just use the arrow keys to browse.

Synchronize

Simply set up your first structure the way you'd like the other structures to look, then hit the Synchronize button. Your model type, bonding, colour, rendering and other settings are automatically applied to all your other structures.

Animate

The new Overview Actions menu lets you animate the contents of your Views or Files panes. You can set frame duration, play mode, and full-screen option. To edit the contents of the animation, just click-and-drag frames to rearrange them, or drag them out of the pane to remove from the animation.

Save as Movie

When you're happy with your animation sequence you can export the frames to a movie, using the new Save as Movie command.

Demonstrate the reciprocal relationship between crystal lattice and diffraction pattern with this breakthrough feature.

Rotate a crystal structure (left) and see its simulated diffraction pattern and stereographic projection rotate (right).

From Crystal to Diffraction - And Back Again

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 > Single-Crystal > Live Rotation Mode option, then simulate a diffraction pattern directly from CrystalMaker, using the Transform > Single-Crystal > New Pattern 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.

CrystalMaker for Mac supports system-wide search (Spotlight) plus file and icon previews in Cover Flow.

CrystalMaker binary files being browsed in Coverflow on Mac OS X.

Leopard, Snow Leopard Support

CrystalMaker 8 for Mac is designed to run natively on the latest versions of Mac OS X including 10.5 "Leopard" and 10.6 "Snow Leopard". Windows, sheets and data browsers have been updated to take advantage of new system features.

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" within a preset density range.

Quick Look

You can now view the contents of your new CrystalMaker binary files, thanks to our Quick Look support. File icon previews are available at all times, and you can use Quick Look to get a more detailed view.

CrystalMaker has over 100 new features, covering all aspects of operation.

A 2x2x2 supercell with a substitutional defect, in the spinel structure. This figure also shows a new, radial-gradient background.

Supercells

Multiple unit cells can be merged into a single unit cell, thanks to the new Supercell command. This is especially useful when attempting to generate input for computer simulation studies: you can generate a new, much larger unit cell, simply by specifying how many old cells to use along each of the x, y and z axes. A related, Discard Symmetry command lets you transform your existing spacegroup to P 1 symmetry; the asymmetric unit is extended to include the full cell contents).

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 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. A large number of "hidden" orthorhombic spacegroups have also been added.

New Background Gradients

New gradient shading options - linear, reflected, diamond and radial - give professional-level control to your model display. 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.

Enhanced Plane/Angle Calculations

A new, two-stage algorithm is now used for fitting a lattice plane to a set of selected atoms. The orientation of the last-displayed lattice plane can now be recalled in the View Direction or Calculate Angle windows. This streamlines the process of calculating angles between planes e.g., the angle between two benzene rings in a molecular crystal.

Improved Labelling

Atom labels can now be automatically positioned so as to minimize the chance of overlap. This is further enhanced by using font metrics to better vertically- adjust the label. 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.

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. Thesesettings can be edited via new text fields in the Atoms pane of the Model Options window.