What Was New

This version includes minor bug fixes:-

• Fixed a bug setting the view direction from the popup menu.

• Fixed bug adding a crystal to a document: the existing plot specifications are now preserved.

• Fixed bug changing the stereogram label size: all the preferences were restored.

This version adds drag-and-drop support for more file formats, improves mouse tracking and annotation in the stereogram and includes miscellaneous bug fixes:-

• Added Drag-and-Drop support for CMDX and CMTX files.

• Miller-Bravais lattice vectors now show the correct indices when their poles are annotated in the Stereogram.

• The minimum plot scale has been reduced by a factor of ten.

• Fixed a bug saving and loading the background picture.

• Improved compatibility with legacy files.

• Improved mouse tracking in the stereogram.

• Fixed an issue with "Live Rotation" when re-enabled from CrystalMaker (requires CrystalMaker 10.3.1 or later).

This version fixes a problem saving the display resolution for a background picture:-

• This version now correctly saves the resolution ("dots-per-inch") for a background picture, thereby allowing the picture to be displayed correctly the next time the session file is opened. Please note that session files generated by versions 3.0.0 - 3.1.1 will have to be re-generated if the background picture is to be saved.

• Legacy (version 2) files now have their background picture scales correctly restored.

This version includes miscellaneous bug fixes and other enhancements.

• Stereogram pole detection has been improved: this makes the display of info tips clearer and makes it easier to double-click a stereogram pole in order to set this as the current view direction.

• Lattice plane normals and lattice vectors now show the correct bracket notation - [UVW] or (hkl) - in the stereographic projection.

• Session files containing information about Miller-Bravais indices (as introduced in version 3.1) can now be correctly read back in.

1. 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.

2. 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>.

3. 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.

4. 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 control and shift keys, then click-and-drag up or down the screen.

5. 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.

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

7. Stereogram Help Tags. Hovering the mouse over any stereogram pole reveals the bearing and elevation of that pole and whether it is in the North or South hemispheres - or at the Equator.

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

   • Stereogram pole tips are now displayed when the mouse hovers of a pole. The tips display orientation, bearing and elevation values.

   • 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".

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

   • Fixed a problem reading symmetry from a CIF file.

• Precise Overlay Control. The Ruler, Protractor and Grid overlays can now be very-precisely positioned using the Arrow keys on your keyboard. To use this feature, simply select the control point you wish to use by clicking on it with the Arrow tool, then use the keyboard Arrow keys to move (or rotate) the clicked control point in the direction of the arrows.

• 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.

  • Fixed an issue reading some CIF files which could cause the program to freeze.

  • Auto indexing now uses the correct picture resolution and scaling.

• Miscellaneous Improvements. This version includes improvements to the stereogram pane and file import.

  • The stereogram pane can now be resized to fill most of the window.

  • Added a new contextual menu to the stereogram pane, to improve workflow.

  • Increased control over reflexion markers.

  • Improved compatibility with CIF files.

  • Fixed an issue which prevented CMDX files from loading correctly.

1. 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.

2. 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.

3. 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.

4. 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.

5. 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).

6. 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.

7. Other Changes.

   • 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.