. CrystalMaker 9 Support. SingleCrystal can read from new CrystalMaker 9 binary files (in addition to earlier CrystalMaker file formats). Miscellaneous Changes. This version has a new Sofware Licensing Agreement and includes some minor bug fixes relating to saved orientations. New Software Licensing Agreement.
You must agree to this when installing a new version of the software. Fixed a an orientation glitch when reading a structure from a crystal file. The orientation matrix was being recalculated, even though the structure had been saved with an explicit orientation. Orientations will now correctly reflect the saved state of your crystal structure. Editing the unit cell parameters (via the Edit Crystal command) now correctly updates the reciprocal orientation matrix.
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Updated User's Guide and Online Help. Fixed miscellaneous memory issues. Miscellaneous Installer Improvements. A problem which caused an invalid licence code error when running the Full Installer on existing installations has been fixed. Information regarding the Uninstaller is now correctly written to the Registry when a reboot is required following installation or updating. Fixed bug in installer which caused the check for All User installations to fail; app exit code now distinguishes between an app that was already licensed and one that has just been licensed.
When installing on Windows XP systems with the File Associations option selected, the user will no longer have to deal with the Run As dialog and risk seeing spurious crash alerts. NOTE: When performing the Edit File Associations command on Windows XP systems, the Run As dialog will be displayed by the operating system. You must un-tick (clear) the 'Protect my computer and data from unauthorized program activity' checkbox, or file associations will not be set and a spurious 'application crashed' alert will appear. File Association Support. The Installer and Updater now allow the user to fine-tune file associations.
Choosing the File Association component during installation or update brings up the File Associations dialog, which allows you to specify which document types are opened by default by SingleCrystal. You can also do this from within the application by choosing Edit File Associations. Background Picture File Paths. Fixed a problem in which background image files whose paths included multi-byte character codes would fail to load. Best Fit Results.
SingleCrystal now lets you review multiple best-fit Grid orientations. New submenus, added to the View menu and the Grid contextual menu, let you scan through the Best Fit, Next Best Fit, and Previous Best Fit. A sum-of-squares error is displayed at the bottom of the window, for each fit results.
Miscellaneous Changes. This version includes a number of minor changes:. Resolved a potential problem with the prediction of spacegroup absences for certain spacegroups.
The View Set View Direction with Grid Calculate Orientation command is now disabled if the Diffraction Window has no diffraction data. The Grid tool's Show Extended Info command now actually shows extended info. Modal tool buttons now behave correctly when an empty Diffraction window is first opened or loaded with a background picture. Fixed a potential crash or invalid calculation due to premature update following file input.
Clicking the Help button in the Demo alert now brings up online Help as it should. Clicking the Licence button in the About SingleCrystal dialog now brings up the licence agreement in the online Help viewer. The Edit Crystal command is now enabled in Demo mode. The Help commands for the Ruler, Protractor, and Grid now display the associated Options page in the Help viewer. Updated the User's Guide and online Help.
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. The Help Reset Licence command now works as expected. 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 Fixes and Enhancements. This release addresses a few issues which cropped up in the initial 2.0 release.
The Installer now properly handles entry into the Personalisation dialog of multi-user licence codes at installation time. Right-clicking a measurement tool (Ruler, Protractor, or Grid) now correctly displays a popup menu under Windows XP. Measurement tool popup menu items are now properly updated, even if the tool is not currently selected. Dragging and dropping the same picture file into a Diffraction window more than once no longer causes a repeating system error alert. Reflexion tooltips now appear in their correct position when displaying Laue patterns.
Reflexion tooltips are now displayed even if a measurement tool is selected, and are not displayed when the cursor is over a tool. Exported vector graphics images, particularly those of Laue patterns, are now scaled properly. Positioning of the popup menu arrow in certain Toolbar buttons has been improved. Tooltip and measurement tool drop shadows are now drawn with the correct density.
The Demo mode watermarks are now erased from the Diffraction window immediately following the unlocking of the application.