What's New?

Performance, Graphics, Auto-Indexing, Stereograms

SingleCrystal 3 has a new, multi-core architecture which dramatically speeds up the simulation of diffraction patterns. Graphics display has also been made snappier, thanks to the user of separate overlays for different screen tools. The program now uses physical scale as a basis for display and this results in more reliable auto indexing. Major changes have also been made to stereographic projections, with a sleek new design, pole information tips, and the ability to automatically add poles out to a designated index.

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. If required, you can freely-adjust the picture dimensions, independently of your simulated pattern, using keyboard shortcuts or by clicking-and-dragging the mouse.

  • 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.

  • Miller-Bravais Indices. You can optionally use four-index Miller-Bravais notation for any hexagonal or trigonal crystal. Your settings are also used for any reflexion labels in the diffraction pattern.

  • 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).

  • Rapid Orientation Setting. Simply double-click on any displayed stereogram pole to set this as your view direction (i.e., to move the pole to the centre of the stereogram, pointing down, into the South Hemisphere).

  • 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 - or have the program automatically add symmetry-related poles.

New Tools and Overlays

SingleCrystal 3 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

SingleCrystal 3 includes a plethora of "under-the-hood" changes, many of which improve performance.

  • 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.

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