What's new in SingleCrystal 3.0.1
Nov 15, 2017
- 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.
New in SingleCrystal 2.3.5 (Jan 10, 2017)
- Miscellaneous Changes. This version includes minor compatibility changes for OS X 10.12 "Sierra".
New in SingleCrystal 2.3.4 (Nov 20, 2015)
- Miscellaneous Changes. This version includes minor compatibility changes for OS X 10.10 "Yosemite" and later. The online help and examples files have also been updated:
- Minor compatibility changes for OS X 10.10 and 10.11.
- Updated online help in the light of user interface changes on OS X 10.10 and later.
- Updated examples files to CrystalMaker 9 format.
New in SingleCrystal 2.3.3 (Jun 23, 2015)
- This version includes important bug fixes and compatibility enhancements and is recommended for all users.
New in SingleCrystal 2.3.2 (Mar 18, 2015)
- Miscellaneous Changes. This version includes minor changes to the documention, the display of information "subtitles" and resolves an issue with editing unit cell parameters:
- Editing unit cell parameters now correctly updates the reciprocal unit cell.
- Updated user’s guide with minor changes and system requirements.
- Reflexion "subtitles" are now hidden when the wavelength is changed, to prevent the display of out-dated information.
New in SingleCrystal 2.3.1 (Apr 17, 2014)
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- Miscellaneous Changes. This version corrects an issue with saving and reading session files on Intel systems. It also resolves minor issues with menu highlighting:
- Fixed a byte-swapping issue (introduced in version 2.3.0) which prevented session files from being correctly written or read.
- Fixed a rare issue that could cause a crash when attempting to open the View menu when no windows were open.
- Menu items are now correctly disabled when no windows are open.
New in SingleCrystal 2.3.0 (Mar 26, 2014)
- Multi-Touch. SingleCrystal 2.3 supports standard pinch/zoom and rotate trackpad gestures for scaling or rotating your pattern (or any selected screen tool).
- Retina Graphics. SingleCrystal 2.3 fully supports "Retina" graphics on new Macs, with beautifully-detailed diffraction displays and user interface elements.
- CrystalMaker 9 Support. SingleCrystal can read from new CrystalMaker 9 binary files (in addition to earlier CrystalMaker file formats).
- Intel Only. After many years of continuous support, we are no longer able to support the obsolete PowerPC hardware platform. SingleCrystal 2.3 is now an Intel-only application, and requires OS X 10.6 "Snow Leopard" or later.
- Note: by making this change we are able to support newer operating system features, including multi-touch and "Retina" graphics. Users with unsupported configurations should not install this update, and should continue running SingleCrystal 2.2. However, they will not be able to use our newer software, including CrystalMaker 9 and CrystalDiffract 6.
- Miscellaneous Changes. This version has a new Sofware Licensing Agreement and ncludes 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.
- Updated User's Guide and Online Help.
New in SingleCrystal 2.2.8 (Dec 27, 2013)
- Fully Code-Signed Application. Whilst SingleCrystal 2 has been code-signed for a number of years, this did not include the separate licensing "helper" application, included in the main bundle. We are pleased to confirm that all parts of the application are now code-signed, for improved security.
- Miscellaneous Changes. This version includes miscellaneous improvements and bug fixes:
- Release notes are now all accessed from this website, ensuring that they remain up-to-date for all users of the application.
- Fixed a bug with the Set Window Title command, which prevented the sheet from disappearing.
New in SingleCrystal 2.2.7 (Oct 7, 2013)
- Miscellaneous Changes. This version includes support for a new file extension, a minor correction to anisotropic displacement parameters, and fixing a rare orientation offset problem.
- SingleCrystal now supports the use of the ".single" file extension for use with its documents. The existing file extensions (".scdf" and ".singlecrystal" remain supported).
- Fixed a rare issue that could cause an orientation mismatch between SingleCrystal and CrystalMaker in "Live Rotation" mode.
- Resolved a rare issue with editing βij anisotropic displacement parameters in the Edit Crystal window.
New in SingleCrystal 2.2.6 (Jan 29, 2013)
- Miscellaneous Changes. This version includes important "under the hood" changes, designed to improve the application's integrity.
New in SingleCrystal 2.2.5 (Jan 3, 2013)
- Miscellaneous Changes. This version includes some minor changes to the Software Update checking and includes a workaround for OS X "Lion" and "Mountain Lion":
- The screen ruler now shows the reciprocal Ångstroms symbol correctly when running OS X "Lion" or "Mountain Lion".
- The Check for Updates Automatically command has been renamed "Automatic Update Notification" to better reflect the actual function of this command.
New in SingleCrystal 2.2.4 (Jul 6, 2012)
- Miscellaneous Changes. This version is now code signed and includes a revised licensing agreement:
- All our Mac applications are now code signed, which will facilitate access for users running OS X "Mountain Lion" or later.
- Our licensing agreement has been reworded to improve clarity and better differentiate our Personal licenses from multi-user licenses.
New in SingleCrystal 2.2.3 (Mar 29, 2012)
- Best Fit Results. SingleCrystal now lets you review multiple best-fit Grid orientations. New sub menus, 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.
- The Show Extended Info command is now permanently visible on the Grid contextual menu. (Previously, this was a dynamic menu command, requiring the shift key to be held down.)
- Fixed a possible font display problem on OS X "Lion". The Å symbol was not always shown when using the Distance tool (this depended on the availability of this character in the display font).
- Fixed all Help menu commands and buttons.
- Resolved a potential problem with the prediction of space group absences for certain space groups.
New in SingleCrystal 2.2.2 (Jan 5, 2012)
- This version includes miscellaneous changes to neutron scattering lengths and to the Demonstration alert:
- The neutron scattering lengths for Carbon and Helium have been updated (a minor error of 0.15% in the value for Carbon was found). The values for Sm and Dy have also been updated to give the weighted average of the natural isotopic values.
- The "Demonstration Version" alert can now be correctly dismissed.
New in SingleCrystal 2.1.0 (Oct 19, 2010)
- Realistic Electron Diffraction. Earlier versions of the program provided a rather idealized 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, via the Customize Toolbar command.
- 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.
- Miscellaneous Changes. This version includes a number of minor changes and performance tweaks:
- Clicking on a reflexion with the Angle tool now displays the two-theta angle, for all diffraction modes. (Previously, this information was displayed only for Laue patterns.)
- Improved "Live Rotation Mode" with CrystalMaker, improves performance by reducing the number of (unnecessary) screen updates.
- New diffraction windows no longer "inherit" a background picture from an existing window.
- The Preferences dialog has been improved. The maximum number of reflexions field is shown disabled when this option is inactive.
- A cosmetic issue with "Snow Leopard" navigation dialogs has been addressed. When using a File dialog to open a saved crystal or session file, the dialog remained open until after the data had been processed, thereby obscurring status information. The dialog is now closed as soon as the Open button is pressed.
New in SingleCrystal 2.0.1 (Jun 1, 2010)
- Improved Preferences. The Restore Last-Saved Settings command now correctly restores the settings from the previous program session. The "Save" button in the Preferences dialog has been renamed "Apply" to better describe its operation.
- Improved Overlay Tools. When displaying the Ruler, Protractor or Grid overlays (by clicking the corresponding buttons in the toolbar), the Arrow tool is now made active, thereby making it easier to manipulate the overlays right away.
- The Ruler and Protractor popup buttons have been subtly updated, to improve readability of the button text when very light colours have been chosen.
- Other Changes. This version includes a number of minor bug fixes and other changes:
- The Help menu has been updated, so that some items are correctly disabled in Demonstration Mode.
- Clarified keyboard-controlled rotations: the shift key is now used only for z-axis rotation, and no longer causes accelerated rotation increments.
New in SingleCrystal 2.0.0 (Mar 17, 2010)
New in SingleCrystal 1.5.3 (Sep 28, 2009)
- Improved detection of systematic absences. Reflexions which are systematically-absent, as opposed to those with very-low intensities, are now better detected in this version. The software now takes into account the numeric precision - calculated at runtime - for comparison with calculated relative intensities.
- Improved reciprocal lattice plotting. The origin is now shown using an open circle, to distinguish it from other reciprocal lattice points. Weighted reciprocal lattice sections have also been improved, and a problem that could cause the origin to be hidden for some structures has now been resolved.
- Miscellaneous Changes. This version includes miscellaneous improvements and bug fixes:
- Relative intensities are now exported at higher precision, in the Diffraction Data file.
- The Info Bar's View Direction popup now functions correctly for all preset view directions.
New in SingleCrystal 1.5.2 (Feb 20, 2009)
- Intensity calculation for centrosymmetric structures.
- This version fixes a bug which caused some reflexions to be marked as "forbidden" for certain structures.
- The structures affected were those with centrosymmetric structures, and the errant reflexions were those whose structure factors had negative real components.
- Miscellaneous Changes - This version includes miscellaneous improvements and bug fixes:
- Improved Weighted Reciprocal Lattice display: systematic absences are now shown with a smaller marker size, to match that used in other display modes.
- Minor changes have been made to the User's Guide and online help files for this release.
New in SingleCrystal 1.5.1 (Feb 2, 2009)
- Centrosymmetric structure test.
- SingleCrystal now recognizes centrosymmetric structures and uses this to speed up the calculation of reflexions with non-zero intensities. (Earlier versions of the program could sometimes display exceptionally-weak intensities - owing to numeric rounding errors - for forbidden reflexions.)
- Improved diffraction data export.
- Zero-intensity reflexions are now automatically omitted from the listing.
- Miscellaneous Changes:
- When the user opts to display the positions of systematic absences, these are now shown only for points that lie within +/- 1/t from the surface of the Ewald Sphere, where t is the crystal thickness normal to the electron beam.
- A spurious "invalid temperature factor" warning - which appeared when any structure containing atomic displacement factors was loaded - has been removed. The program will still warn when genuine, invalid data, are detected, however.
- Spacegroup data from (older) CrystalMaker-for-Windows binary files are now read correctly, resulting in correct behaviour for symmetry-relations in the Stereogram.
- The program's network checking procedure (which compares usage with the licensed limit) has been strengthened, and now correctly takes account of the software platform being used.
New in SingleCrystal 1.5.0 (Jan 5, 2009)
- A major upgrade, with new display, performance, simulation and interface improvements.
- Key new features include elegant new labelling options, improved diffraction simulation for thick crystals, and better intensity definition in Weighted Reciprocal Lattice displays.
- Other changes include new keyboard shortcuts, lower memory requirements, improved installation procedures, an expanded User's Guide - with index - plus miscellaneous interface changes.
New in SingleCrystal 1.4.1 (Jul 24, 2008)
- Version 1.4.1 has an improved toolbar, new view direction shortcuts and support for extended licence codes (including multi-user deployments).