Simulated Laue cylinder pattern for zeolite ZK5 (coloured by wavelength).
Traditional X-Ray (or neutron) Precession photographs showing reciprocal lattice sections can be simulated, with the ability to switch between layer levels.
Three types of Laue (white-radiation) patterns can be simulated: Front-plate, Rear-plate or Cylinder geometries. Wavelength range and polarization can be controlled. Simulated patterns can be colour coded by intensity, wavelength or phase angle.
SingleCrystal now lets you control the beam convergence angle, letting you simulate realistic TEM diffraction patterns, with real-time parameter control.
Move, scale, rotate images - and measure using new overlay tools.
Images are now treated as first-class citizens and can be opened in their own windows, using drag-and-drop or the File > Open command. This allows you to use the new image tools to provide a digital "light box".
Observed and/or simulated diffraction patterns can be moved, relative to the screen centre, using the new Move tool. You can click-and-drag with the mouse, or use the arrow keys for more precise movement.
You can rotate and zoom background pictures, letting you examine fine detail or align a pattern relative to its simulation.
Turn negatives into positives with the new Invert control. You can also changes the opacity, to fade out the background picture, so as to make any simulated pattern easier to view.
Auto-indexing an observed TEM pattern, using the Grid tool.
A translucent ruler can be displayed over an observed diffraction pattern, for easy measurement. The ruler can be moved (with the Arrow tool), resized and rotated, using its two control points. A popup menu lets you change the ruler units, number of divisions, colour, opacity and the display mode: total length or average division length (measured values can be copied to the clipboard).
A translucent Protractor is also provided, for measuring arbitrary angles in the plane of your window. The protractor can be manipulated with the Arrow tool, so you can move, rotate or resize its two arms, via the three circular control points. As with the Ruler, the Protractor tool has a popup menu button for easy access to its settings.
A translucent grid can be superimposed over an observed diffraction pattern, as the basis for auto-indexing. You can move, resize, rotate and shear the grid, using Arrow tool, and the various grid control points (square points for resizing or shearing; circular points for rotating).
Right-clicking on the Grid brings up a contextual menu, with options for changing the number of divisions, setting the grid colour and opacity, and resetting the grid angle to one of various preset values. Information about the grid, including its unit cell dimensions, shortest distances, ratios and angles, can be displayed on screen.
By overlaying the new Grid tool above an observed pattern, you can instantly reveal the crystal orientation by choosing the Calculate Orientation command; this serves to update the simulated pattern, with labels displayed to index the observed reflexions.
The new View Calculator palette lets you enter three shortest distances measured for an observed pattern (with the option of adding their angles), in order to calculate the view direction for this pattern.
Session files are an ideal way of saving your virtual diffraction experiment: all aspects of your work are recorded, including the simulated diffraction data. This means that you can get up-and-running immediately, without having to wait for reflexions to be processed.
Just drag-and-drop your observed pattern into a new SingleCrystal window and you can save this - together with your screen tools and measurements (and possibly a simulated pattern too) - in its own session file. The original image is saved in the session file, using lossless compression, so you don't have to keep track of original data.
Browsing diffraction data in SingleCrystal
A new Edit > Diffraction Data command brings up a comprehensive table of diffraction data, including hkl values, d-spacings, structure factor, phase angle and intensity information. You can click the column headings to sort by different categories. Clicking the window's Save button lets you export the resulting table - with your custom sort - to a text file.
A new crystal editor window lets you view your crystallographic data, edit lattice parameters and choose to mark which sites should be used for intensity calculations. You can also edit site occupancy values (with up to three occupants per site, e.g., entering something like "Cu 0.5 Al 0.4 Zn 0.1" for a single site in a disordered alloy.
Simulated X-ray Laue front-plate diffraction pattern for the mineral epidote. View direction:  with wavelength range: 0.5 ≤ λ ≤ 5.0 Å.
SingleCrystal 2.3 for Mac fully supports "Retina" graphics on new Macs, with beautifully-detailed diffraction displays and user interface elements.
SingleCrystal for Mac uses a streamlined Core Graphics architecture, with no legacy graphics dependences. The latest Quartz graphics are used, including gradient fills and multiple image layers for fast, smooth drawing performance: up to 10x faster than the previous program, when showing rendered reflexions..
SingleCrystal uses the latest window compositing and update mechanisms for a smooth, seamless experience.
Both Windows and Mac users can also take advantage of changes to printing and graphics export, with graphics oversampling and higher-resolution output.
Segmented toolbar controls (Mac version).
SingleCrystal has a sleek new interface. The toolbar has been redesigned, with new buttons (including spot-size controls), grouped by function. Information about screen tools, progress and other operations is now displayed in the form of "subtitles" in the lower part of the Graphics window. This saves taking up valuable space in the Info bar at the bottom of the window. Cursors are now displayed for different screen tools.
A full set of preferences is now automatically saved when you quit the program and all your current settings are applied to new windows. As a result, the Preferences dialog can now be much more concise. New commands are provided to reset preferences to the Factory Settings or Last-Saved Settings.
SingleCrystal 2.3 for Mac supports standard pinch/zoom and rotate trackpad gestures for scaling or rotating your pattern (or any selected screen tool).
SingleCrystal can now display systematically-absent reflexions caused by spacegroup symmetry elements (as distinct from lattice type). These might appear in a TEM diffraction pattern, caused by secondary scattering from primary (allowed) reflexions (i.e., "double diffraction").
SingleCrystal now better mimics the logarithmic intensity response of traditional film, using a so-called Gamma response curve to map simulated intensity values to a screen greyscale display. You can change the gamma value, e.g., using a higher value to emphasize weaker reflexions in the presence of stronger ones.
A circular overlay can be added to simulated TEM and precession patterns, indicating any effective minimum d-spacing limit.
Multiple items can be dragged into the same window, resulting in multiple windows being opened, or, in the case of an image plus a crystal file, the contents of the two files being displayed in the same window.
When the Rotate tool is active, the selected pattern(s) can be rotated using the keyboard arrow keys - this allows for more precise rotation than with the mouse. The rotation angle increment is displayed in the Info bar.