What Was New?

Miller-Bravais Indices. When working with hexagonal, trigonal or rhombohedral crystals, you can now display reflexion and stereogram labels using the 4-index Miller-Bravais notation. This makes symmetry relationships easier to understand, as the notation uses a third "u" axis at 120° from x and y. (The four indices are ( h k i l ), where h + k + i = 0.)

To enable or disable this option, please choose the new View > Colour & Label Options command and set the Prefer Miller-Bravais Indices checkbox. Your settings will be saved in the current document and also used as the program's default behaviour.

Quickly Visualize Symmetry-Relationships. The Stereogram menu and its contextual counterpart includes a new Add Symmetry-Related Poles submenu, allowing you to quickly add all poles corresponding to planes of the form {100}, {110} or {111}. You can also add all symmetry-related lattice vectors in the forms <100>, <110> or <111>.

Visualize Different Fit Results. A new Fit Results submenu has been added to the Grid contextual menu, letting you visualize different auto-indexing results, starting with the best fit, and iterating (via keyboard shortcuts) through other fit results. This works with both of the auto-indexing options available in SingleCrystal 3: using physical distances, or distance ratios.

Mouse-Controlled Picture Scaling. You can now adjust the size of your observed diffraction image relative to the simulated pattern in real time, with the mouse. Simply hold down the command and shift keys, then click-and-drag up or down the screen.

Reciprocal Units for Picture Dimensions. Reciprocal measurements (Å^-1 or nm^-1 can now be used to define the dimensions of the observed diffraction image, or its pixel width or resolution.

Rapid Orientation Setting with Stereogram. Double-cicking any pole on the Stereogram will set that direction as the current view direction.

Miscellaneous. This version includes changes to the user interface, plus miscellaneous bug fixes.

• The View and Stereogram menus have both been extensively redesigned, to try to make their functionality more accessible.

• You can now customize the size of stereogram pole labels, via the Stereogram > Labels > Font Size command.

• Renamed the View menu's View Options command as "Colour & Label Options".

• Improved orientation display following Grid-based auto-indexing. Both the Grid and the simulated diffraction pattern are correctly updated to try to match the observed lattice.

• Pictures that lack resolution data can now be safely loaded; the program will assume a default resolution of 72dpi.

• The Picture > Remove Picture command is no longer greyed out when a picture has been loaded.

• Stereogram pole tips now correctly display the bearing and elevation values.

• Fixed a rare bug that prevented certain hexagonal or trigonal space groups from being correctly detected (e.g., when reading general-equivalent positions from a CIF file.

• The Grid Reset command now correctly resizes the Grid to fit within the Diffraction pane.

• Fixed a potential problem which could occasionally cause the program to crash when attempting to save preferences on quitting.

Improved Pixel Graphics Output. Exporting high-resolution pixel graphics (e.g., PNG or TIFF) is now much faster and provides a faithful reproduction of the screen image. (Earlier versions used a vector graphics engine to prepare the output, which degraded the overall quality.)

Updated User's Guide. The User's Guide has been substantially revised in this release, incorporating new screen shots and extra tips on using the program efficiently.

Miscellaneous. This version includes minor changes to the way fonts are handled, plus occasional bug fixes.

• Added font substitution to the stereogram's labels display, in case the default font (Verdana) is not available.

• The Picture > Choose Picture command is now correctly enabled.

• Fixed some broken help links.

Massive Performance Improvements. SingleCrystal uses multi-processing to dramatically speed up diffraction calculations. In addition multi-touch rotation and scaling has been optimized to make the program more responsive.

• Multi-Core Diffraction Simulation. SingleCrystal now uses parallel processing to dramatically speed up diffraction simulations. The performance improvements are impressive, and scale up depending on the capabilities of your system: from about 1.7x faster on an older, dual-core system, to a factor of 7.7x on a dual quad-core workstation.

• Faster Graphics. Graphics performance has been dramatically enhanced in this version, using separate graphical overlays for each screen overlay tool to improve performance.

• Improved Multi-Touch Performance. Using the trackpad to control rotation and scaling is now far more responsive. The program could sometimes become overwhelmed by the sheer number of multi-touch messages and become unresponsive. This problem has largely been overcome by a new timer mechanism.

New Auto-Indexing Algorithms. SingleCrystal 3 now lets you define an explicit scale for your experiment, therefore removing any potential ambiguity in the auto-indexing of observed diffraction patterns. A new - and somewhat experimental - feature is the ability to mark observed reflexions and have SingleCrystal attempt to auto-index a Laue pattern.

• Grid Auto-Indexing Uses Scale

  SingleCrystal now separates experimental scale from display magnification, letting you explicitly specify the scale of your diffraction pattern for far-more reliable, unambiguous auto indexing.

  When loading a diffraction image, the program will attempt to infer the scale, based on the image resolution and size - but you can override this at any time.

  When attempting to auto index, you can now opt to use the scale, or revert to the old method, based just on distance ratios.

• Laue Pattern Indexing (Experimental)

  A new marker tool lets you annotate an observed diffraction pattern, marking the positions of diffraction spots in preparation for a new auto-indexing algorithm.

  The new View > Set View Direction with Markers command uses the current plot scale to attempt to auto-index the pattern. This can be an effective way of auto-indexing Laue patterns, although it does depend on the number of reflexions chosen.

  This work is very much "in progress" and we hope to refine the algorithm and its performance as time progresses.

Powerful Stereograms. Major improvements have been made to stereographic projections, making them more powerful and easier to use.

• Integrated Design. The old "drawer" design of the Mac version has been replaced by a sleek, integrated stereogram pane, which can be resized to fill most of the window, giving you more room to work. As you rescale, the stereonet automatically changes its display markings to match. At very small screen sizes, the pole editing controls are hidden, to maximize the amount of space for the stereographic projection.

• Stereogram Dial. When the Stereonet is shown, a shaded dial appears around the stereogram. You can click and drag with the mouse to turn the stereonet, making it easier to take measurements. A new pointer control, directly beneath the stereogram doubles as a marker and lets you reset the dial's position, toggling between 0° and 90° positions.

• Overlays. Dragging the mouse pointer over the stereogram shows a live orientation readout. Hovering over an existing pole displays the elevation and bearing of that pole (tip: hold down the option key to show the South Hemisphere pole under the mouse).

• Stereogram Menu. A dedicated Stereogram menu in the main menu bar provides home to many new menu commands, making it easier to find your way round the interface. (You can also control-click on the stereogram to display a contextual menu.)

• Auto-Addition of Poles. You can now add complete sets of poles out to a specified index, e.g., choosing index 1 results in {001}, {011} and {111} sets.

New Tools and Overlays. SingleCrystal 3.0 includes a revised set of Modal screen tools, plus useful changes to the Ruler and Grid overlays.

• Integrated Info/Distance/Angle Tool. The Distance and Angle tools have been merged into the "Arrow" tool in this version. Shift-clicking with the Arrow tool displays the distances between the last-two clicked points; shift-clicking again displays the angle, and so on.

• Magnify Tool. A new magnify tool lets you zoom in on areas of interest, changing the plot centre to the clicked point.

• Marker Tool. This new tool lets you highlight one or more reflexions in an observed pattern. The resulting points are saved in the session file, and scale with the rest of the plot. The primary purpose of the markers is to facilitate auto-indexing of Laue patterns (see separate note).

• Redesigned Ruler and Grid Overlays. The ruler and grid tools have all been redesigned. Buttons in the grid arms let you change the number of divisions, whilst the "parallelogram" design makes grid control easier and more intuitive.

Reads CIF and CMTX Text Files. SingleCrystal 3 can now be used independently of CrystalMaker, as it can read structural data from CIF files and also from CrystalMaker CMTX text files (which are easier to read and edit).

CrystalMaker X Support. The program can read from the new CMDX documents generated by CrystalMaker X. It also works with CrystalMaker X's diffraction commands, including Live Rotation Mode.

Other Changes.

• Windows version now includes a View Calculator (previously only available in the Mac version).

• Ruler can display physical distance, based on the current crystal-to-screen distance and the simulation settings.

• Synchronized Ruler and Reflexion distance units (changing units in the Ruler popup now updates any highlighted distances between selected reflexions).

• Arrow tool displays the distance of the point from the centre of the screen (i.e., the 000 spot)

• New Camera Length dialog to specify the crystal-to-detector distance.

• Faster plotting for Laue, TEM, Precession & Weighted Reciprocal Lattice plots.

• Choice of units for the Grid display.

• Grid can now be locked.

• Ruler includes centre hole, for precision alignment.

• Larger text used for stereogram.

• Condensed Miller Indices display for reflexions and stereogram poles: this gives a neater look and avoids the problem of indices being clipped by the edge of the stereogram.

• New menu layout.

• Redesigned online help, with navigation sidebar.

• Redesigned user's guide, with glossary.