Miscellaneous Changes. This version includes various minor improvements:
Right-clicking in the Help Viewer window now displays a contextual menu.
The Unlock Application and Reset Licence commands are now separate menu items. Reset Licence now displays a Delete Licence button in the Personalisation dialog; clicking this will erase all licensing information and return the application to Demo mode.
Fixed a problem which prevented proper navigation between licence code elements in the Personalisation dialog once all the licence code boxes had been filled.
Live Rotation Link for Saved Sessions. This version supports CrystalMaker's new Link with Existing Pattern command which allows you to link a CrystalMaker structure to an already-opened SingleCrystal diffraction plot. This is handy if you want to do Live Rotation with a plot that was saved earlier in a SingleCrystal session file.
Miscellaneous Fixes and Enhancements. This release contains a few improvements made since the 2.2.0 release.
Site occupancies can now be edited in the Edit Crystal dialog.
Minor corrections have been made to neutron scattering lengths in the ASF.dat file.
The Installer will now warn you if you attempt to install an upgrade of SingleCrystal over an earlier version already installed on your system.
'Double Diffraction' Visualization. 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').
A new View > Forbidden Reflexions submenu lets you choose which sorts of forbidden reflexions should be shown.
Forbidden reflexions can also be displayed using the Edit > Diffraction Data command.
Faster Diffraction Simulation & Display. Impovements to the intensity calculation result in faster performance for most structures (up to around 100,000 atoms), especially those with atomic displacement parameters. Displaying simulated Laue patterns has also been made much faster.
Improved File Input and Overall Performance. In this release, file input speed has been significantly improved, and application overhead when loading all file types has been greatly reduced.
Improved Toolbar. The toolbar now displays captions below button groups, and various views are now available (e.g., Window > Toolbar > Icon and Text and Text Only). Some groups of tools now have a single caption; the tools can be distinguished by their icons or by passing the cursor over them to display their tooltips. In Text Only mode, each tool is individually labelled.
Note that groups of tools are removed as a unit from the Toolbar if the width of the Toolbar is insufficient to accommodate the entire group. The individual tools will appear as menu items in the overflow popup menu at the right end of the Toolbar.
Improved Support Commands. The Help > Request Technical Support command now assists you by pre-loading important parameters into the support form, including the program name and version, its serial number, and your operating system name and version.
A new Help > Register SingleCrystal command provides assistance in the registration process, supplying the program name, its serial number, and your operating system to the online registration form.
Miscellaneous Changes. This version includes a number of enhancements and fixes:
Choosing the Standard Toolset command from the Toolbar's popup menu or Window > Toolbar > Standard Toolset will restore the default set of tools to the Toolbar.
The Saturation group is now part of the default Toolbar configuration; the axial rotation tools are now grouped by axis, and are initially hidden but can be made visible by right-clicking the Toolbar and choosing the desired tools from the pop-up menu.
Selecting lattice vectors from the View Direction pop-up menu button now results in the correct view direction being applied.
When switching from TEM to Precession Pattern diffraction mode, the radiation type is now switched from Electrons to X-rays.
Holding down the Shift key whilst pressing the arrow keys will now rotate the plot about the z axis.
The Edit > Diffraction Data dialog now uses a stable sort, which preserves the order of items when sorting on a different column. Also, the reciprocal D-spacing (d*) column is now sorted in the correct direction.
A serial number is now displayed in the About box (Help > About SingleCrystal). This serial number is unique to your licence, and can be used in place of the licence code when requesting technical support (please don't forget to specify 'Windows' as your operating system!).
By default, the Grid tool now has four divisions rather than just two.
Tools are now selected when they are made visible by clicking on their buttons in the Toolbar.
New windows now use default picture settings, instead of inheriting the settings from an existing window.
When working with a fixed number of reflexions (e.g., when the Limit number setting is applied via the Edit > Preferences command), the reflexions are now more efficiently allocated throughout reciprocal space.
Fixed a problem with Grid tool's Calculate Orientation command which could cause the scale factor to be set to an arbitrarily large value.
Pressing the Alt key when the View > Set View Direction dialog is active no longer crashes the app.
Fixed a potential problem reading Crystal files with invalid or blank atomic displacement (thermal ellipsoid) parameters.
Simulated back-scattered Laue patterns no longer show the 000 spot.
Forbidden reflexions are no longer coloured by phase angle, but instead show a zero-phase colour.
Fixed a problem which caused some absences not to be displayed.
Fixed a crash which could occur if the Ruler and Protractor tools are visible by default when the application is launched.
Fixed a crash which could occur when using the Grid tool on a diffraction plot loaded from a SingleCrystal Session file.
All show/hide menu items (e.g., View > Show Labels) now use 'Show' and 'Hide' terminology rather than checkmarks to indicate the current state.
The click sound and tooltip which appear when the Arrow cursor is passed over a reflexion now require the cursor to be somewhat closer to the reflexion than before for improved accuracy. Also, the click sound now keeps up with the mouse under virtually any circumstances.
Fixed a problem which caused Edit > Copy Diffraction Pattern to fail if it was performed immediately following a File > Print command.
Pop-up menu buttons now display their menus so that the menus do not overlap the button itself, preventing the inadvertent selection of a menu item.
After choosing a command from one of the Info Bar pop-up menu buttons, the focus is now correctly returned to the Imaging pane of the Diffraction window.
The lattice layer is now set to the zero layer (View > Set Lattice Layer > Layer Zero) whenever TEM diffraction is chosen.
Different subtitles are displayed when the Move or Rotate tools are used, depending on the state of the Selection tools.
The visibility plotted forbidden reflexions has been improved.
Symbols for absences (crosses, squares, and circles) are now scaled properly when printing.
Changes to lattice parameters in the Edit Crystal dialog are now correctly reflected in the diffraction plot.
Exported listings (File > Export > Diffraction Data) now list unit cell volume and density as well as GEP information.
Site cccupancies can now be edited in the Edit Crystal dialog.
Stereogram plots now use overbars for negative pole indices and highlight the index values for legibility.
When reading a session file, stored window state information is now correctly applied to the Diffraction window.
When reading a session file, the symmetry information is now correctly read into the crystal data record for the plot.
Corrected Site Temperature Factor Calculation. An error in calculating site temperature factors, which was responsible for generating near-zero intensities for reflexions near the origin, has been fixed.
Easier Forced Replot. Diffraction patterns are now fully recalculated when the OK button in the Edit Crystal dialog is clicked, whether or not any changes were made to the data, giving you an easy way to force a recalculation. To avoid this when no changes have been made, click the Cancel button.
Corrected View Direction Calculation. When setting the view direction, SingleCrystal now correctly converts between lattice and normal plane vector coefficients as expected.
View Menu Fixes. The following items have been corrected in the View menu:
The View > Set View Direction with Grid command is now enabled only for TEM and Precession Photo diffraction simulations.
The View > Reset Plot Centre command is now enabled only if the plot has been shifted.
The commands in the View menu for resetting the various measurement tools are now functional and are enabled only if those tools are visible.
Miscellaneous changes. This version includes various minor bug fixes and improvements:
Fixed potentially incorrect sorts when sorting list columns in descending order.
Significant performance improvements have been made in various operations, and in particular when reading, writing, and displaying site information.
The background of the Graphics pane is again filled properly.
Fixed a problem which prevented updates and installations in other than the default location.
Realistic Electron Diffraction. Earlier versions of the program provided a rather idealised representation of electron diffraction, in which it was assumed that the electron beam was perfectly parallel. This is not the case for a real transmission electron microscope, where the beam converges on the crystal to a greater or lesser degree. This has the effect of extending the range of reflexions that can be recorded: the Ewald Sphere is effectively being rocked back and forth, and hence intersects more reciprocal lattice 'spikes'.
SingleCrystal now lets you set the beam convergence via a new Diffract > Beam Convergence command. You are prompted to enter a convergence (semi-) angle, in degrees. A typical value might be around 1°. As you increase the beam convergence, more reflexions will be observed, particularly for thicker crystals.
Real-Time Convergence Controls. Two new buttons for increasing or decreasing the simulated TEM beam convergence can be added to the toolbar. Right-click on the Toolbar and choose them from the menu.
Improved Memory Handling. If a minimum number of reflexions had not been specified, or if the current level were too high, the program could crash for some structures. SingleCrystal now attempts a sensible memory allocation and will, if necessary, warn the user about excessive numbers of reflexions, with the option of cancelling this operation.
SingleCrystal is also able to make more efficient use of memory for reflexion data.
Faster Intensity Calculations. SingleCrystal now makes use of all available processors on your computer when calculating the reflexion intensities, significantly improving performance.
Miscellaneous Changes. This version includes a number of minor changes and performance tweaks:
Miscellaneous Fixes and Enhancements. This release addresses a few issues which cropped up in the initial 2.0 release.
X-Ray & Neutron Diffraction
SingleCrystal 2 now provides a wide range of diffraction simulations, designed for x-ray and neutron crystallography in the lab or synchrotron, as well as TEM diffraction.
Precession Patterns. SingleCrystal can now simulate the appearance of X-Ray (or neutron) Precession photographs, showing reciprocal lattice sections with smoothly-rendered reflexions. Upper-level sections can easily be viewed, using the View > Set Lattice Layer submenu.
Laue Patterns. SingleCrystal lets you simulate three different kinds of Laue (white-radiation) diffraction patterns: Front-plate, Rear-plate or Cylinder geometries. A redesigned Wavelength dialog lets you specify a wavelength range between minimum and maximum values, with a checkbox for specifying Polarized radiation.
Background Picture Control
SingleCrystal 2 provides a myriad of tools designed to turn the program from a virtual "light box" to a full-scale measurement and manipulation studio.
Open. You can now open pictures in their own windows, without having to also have a simulated pattern open at the same time. Just use the File > Open command, or drag-and-drop a picture onto the Application icon, or drag the image directly into an open SingleCrystal window.
Move. Both observed and simulated diffraction patterns can now be moved relative to the screen centre, using a new Move tool. This is particularly useful when trying to match a simulated pattern with a real image of an observed pattern which is not centred. A new Selection control lets you specify whether to manipulate the Simulated pattern, the background Picture, or both. To cancel any offsets, click the Centre toolbar button, or choose: Picture > Reset Centre.
Zoom. The zoom controls can now be applied to the background picture, letting you take advantage of high-resolution observed diffraction patterns, zooming in to examine detail, perhaps in conjunction with the Move tool.
Rotate. You can now rotate background pictures. This can be done via menu commands, on the Picture menu, or via the Rotate tool (as with Simulated patterns, to rotate the background picture - about the screen Z axis - you will need to hold the shift key down).
Invert. The Picture menu lets you invert the background picture, e.g., turning a negative image into a positive, which can make reflexions easier to spot.
Opacity. You can control the opacity of the background picture (relative to the chosen background colour). Lowering the opacity of the background picture may make the simulated pattern stand out more, thereby making it easier to compare the two.
Measurement & Autoindexing
SingleCrystal's new screen tools let you measure observed diffraction patterns on screen, without having to use other software or an old-fashioned lightbox. Even better, when used in conjunction with a simulated pattern, the new Grid tool lets you calculate the crystal orientation and index your observed pattern. Surely the easiest method of auto-indexing ever devised?!
Ruler. 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, in the central units display, lets you change the ruler units, between pixels, millimetres, centimetres, inches and reciprocal Ångstroms. The number of divisions can be changed, and the average distance between divisions calculated.Readings can be copied to the clipboard. The ruler colour and opacity can also be changed.
To toggle the ruler display, click the Ruler toolbar button, or choose: View > Show Ruler.
Protractor. A translucent protractor can be superimposed over an observed diffraction pattern, letting you measure angles between groups of reflexions. 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.
A popup menu lets you copy a measured angle to the clipboard, reset the protractor arms to a preset value, or change the colour or opacity. The protractor can also be "locked", using the padlock icon.
To toggle the protractor display, click the Protractor toolbar button, or choose: View > Show Protractor.
Grid. A translucent grid can be superimposed over an observed diffraction pattern, as the basis for auto-indexing (see below). 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 over an observed pattern, you can instantly reveal the crystal orientation by choosing the Calculate Orientation command from the Grid contextual menu, or by using the View > Set View Direction with Grid command. Following autoindexing, indexing results are displayed in a subtitle at the bottom of the window and the grid is updated to show the calculated results. Furthermore, the simulated pattern has its hkl labels automatically shown.
View Calculator. 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. This command uses a revised version of the File > Export > Zone Axes command, to give the best match.
Crosshairs. A set of crosshairs can now be displayed, to help align observed diffraction patterns. These can be toggled on or off using the Crosshairs toolbar button, or the View > Show Crosshairs command.
Save Your Work
For the first time, SingleCrystal lets you save all your work - crystallographic data, simulated diffraction pattern, observed pattern, screen measurements, screen tools, stereographic projection and window size/position data - in a single file.
Just drag-and-drop your observed pattern into a new SingleCrystal window and you can save this - together with your screen tools and measurements - 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. For fast and easy auto-indexing, drag-and-drop a crystal file into the same window, and compare your observed and simulated patterns directly.
The new SingleCrystal session file has default extension, .scdf.
Browse Data
SingleCrystal now lets you browse detailed listings of structural or diffraction data, with the option of exporting your data - with your customized sorting - to a text file.
Diffraction Browser. 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 to a text file.
Crystal Editor. The new Edit > Crystal command lets you view your crystallographic data, edit lattice parameters and choose to mark which sites should be used for intensity calculations.
Miscellaneous Features
Gamma Control. SingleCrystal now better mimics the intensity response of traditional film, using a so-called Gamma response curve to map simulated intensity values to a screen greyscale display. Photographic film shows a logarithmic response, involving a power factor, gamma (γ), where: opacity ∝ Iγ. The gamma value can be adjusted using the Diffract > Gamma Correction submenu. Higher gamma values make it easier to show weaker reflexions, in the presence of stronger ones.
Reflexion Colouring. Reflexions can now be colour-coded by wavelength or intensity, in addition to phase angle.
Spot Size Control. Users can now interactively change the size of simulated reflexions, in addition to their saturation - using a pair of (optional) toolbar buttons. (To add these to your toolbar, choose: View > Customize Toolbar, and drag them from the customize sheet onto the toolbar - Mac version).
Minimum d-spacing. Users have the option, in TEM mode, of displaying the minimum d-spacing allowed by the current program settings, in the form of a circular overlay. This option can be toggled using a new View > Show Minimum D-Spacing command.
New Toolbar. SingleCrystal has a sleek new interface, featuring segmented toolbar buttons (Mac version).
Subtitles. 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.
New cursors. SingleCrystal now uses its own cursors for different tools (e.g., Move, Distance, Angle).
Intelligent Preferences. 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.
Smart drag-and-drop. 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.
Multiple Wavelength Dialogs. The wavelength dialog adapts to the current diffraction experiment, letting you maintain separate settings for, say, TEM diffraction, compared with Laue or X-ray Precession patterns.
View Direction. The View Direction window now features shortcut buttons for commonly-used view directions.
Arrow-Key Rotation. The simulated pattern and/or observed pattern, can be rotated using the keyboard arrow keys - if the Move tool is currently active.
New Licensing Dialog. SingleCrystal makes it easier for you to enter your licensing information, with real-time licence code checking. Users transferring their licences to another user can opt to clear their licensing data with a new Delete Licence button.
Improved Diffraction Data File. Exported Diffraction Data files now include the reciprocal lattice volume, plus the lattice-type symbol and a list of general equivalent positions.
New Help System. SingleCrystal's online help system has been completely redesigned and rewritten - and now includes an index. Help topics are now more accessible and better presented.