CrystalDiffract 1.3.1

Released: 8 October 2009

1. Miscellaneous Changes. This version includes miscellaneous improvements and bug fixes:

   • Rotating the mouse wheel now affects only the window directly under the cursor, and is ignored if the cursor is not over an application window.
   • The Installer and Updater now correctly handle single-user installations on accounts served under Active Directory, whether or not the target computer is connected to a network.
   • Pressing the Space bar after clicking on certain Toolbar buttons no longer causes the actions associated with those buttons to be performed.
   • The User's Guide layout has been updated and more time-of-flight neutron diffraction information provided.

CrystalDiffract 1.3.0

Released: 10 August 2009

This is a significant update to CrystalDiffract, including a host of improvements to usability, stability and performance.

1. Improved Diffraction Window Behaviour.

   • The Diffraction window can now be resized across multiple displays, either by dragging its edges or by clicking its maximise button. Please note that when the Maximize command is used, the Diffraction window will expand to fill the nearest display.
   • New Diffraction windows are no longer created if an empty Diffraction window is open and available; the empty window is brought to the foreground and any requested structure (i.e., dragged-and-dropped or double-clicked file) is loaded into it.
   • A new Diffraction window no longer staggers its position if there are no other Diffraction windows open.
   • The Help Viewer window now maintains its visibility and location state more reliably when switching between Diffraction windows.
   • Checkmarks are now placed only next to appropriate tools (e.g., Hand and Arrow) in the Overflow menu in the toolbar.
   • Subtitles are again drawn in the Info bar when tools are clicked in the Toolbar.

2. Other User Interface Improvements.

   • Various items in the Help menu (e.g., CrystalMaker Web Site) again open pages in your default Web browser as expected.
   • All Open and Save File dialogs now track the file type most recently selected by the user.
   • The last directory to which a file was saved or from which a file was opened is now remembered correctly.
   • Selected items in the Structures pane can now be deleted by pressing the Backspace or the Delete key.

3. Installation and Licensing Changes. Substantial changes and upgrades have been made to the Installer software, to improve general performance and stability, and for improved compatibility with Windows Vista, roaming profile accounts, and installation by non-Administrator users.

   Changes in the way licences affect installation include the following:

   • The licence code now determines whether an All Users installation is permitted: All Users installations on a given computer may only be performed if the licence supports multiple users, and multi-user licences now require an All Users installation. Single-user licences may now only be installed for a single user on a given computer.

     If an earlier version of CrystalDiffract was installed for a single user under a multi-user licence, the Installer will now convert the installation to All Users.

     NOTE: System administrators who are using the command line or scripts to perform installations should contact CrystalMaker Technical Support for information regarding the new installation mechanism.

   • Resetting from single- to multi-user license codes using the Help > Reset Licence command is now handled correctly. The user will be asked to quit the application; the licence change will be performed, and any necessary files moved to new locations as appropriate (e.g., the Examples folder will be moved either to the user's or the All Users documents folder).

   • The licensing dialog is now displayed during installation; the user is now required to enter his licence code before installation will continue.

     Users installing free updates to licensed copies of CrystalDiffract will usually not see a licensing dialog; this affects only fresh installations or paid upgrades.

   • Users are now alerted 14 days (rather than 10) before a licence is due to expire.

   In addition, some fixes have been made to the licensing process:

   • Multi-user installations with old-style licence codes are now updated and the licence code recorded correctly (this fixes a problem in which the user had to continually re-enter the licence code at app launch).
   • The Installer now correctly installs licence information for Roaming Profile users.

   Other changes to the way installations and updates are handled include the following:

   • Non-Administrator users can now install and update CrystalDiffract, provided they can enter an Administrator password into the credentials dialog displayed by Windows.
   • The Installer will now automatically uninstall a Demo installation of CrystalDiffract if it finds one.
   • The Installer and Uninstaller now properly support installation of the CrystalDiffract application and optional folders (e.g., Examples) in locations other than the default. When updating or uninstalling, the user will be asked for the location of any of these folders which have been moved from there standard locations. NOTE: Non-administrator and roaming profile users may wish to re-locate their existing Examples folder, which may have been installed in incorrect locations by earlier versions of the Installer.
   • The Installer now correctly identifies the location of a My Documents folder residing on a remote share.
   • File associations are now always stored on a per-machine basis. Custom file associations, set by the user via the Open With dialog, are still maintained by Windows.
   • The Installer log file (often useful when contacting Technical Support), is now stored in the CrystalMaker Software folder in the Common application data folder, and is updated by any user's installation. Existing logs are merged into the common log on update.
   • A number of spurious run-time errors have been eliminated.

4. Workaround for Ad-Aware Issue. A bug in some past versions of Lavasoft's Ad-Aware anti-malware utility caused a kernel memory leak, which was especially noticeable whilst using CrystalMaker products for Windows. This release of CrystalDiffract mitigates this problem significantly; it should no longer be a major issue for users who have Ad-Aware installed on their systems.

   Versions 8.0.3 and later of Ad-Aware fix this problem. Users of Ad-Aware are strongly urged to download and install one of these releases.

5. Miscellaneous Changes. This version includes several other changes and bug fixes:

   • The preference to limit the number of generated reflexions (Limit number to in the Profile pane of the Preferences dialog) is now read and applied correctly.
   • The number of reflexions for structures with small d-spacing is now calculated correctly.
   • File > Close Without Saving no longer generates an error after the window closes.
   • Clicking on links in online Help pages that invoke other applications now works correctly.
   • The Wait (hourglass) cursor now appears more reliably when required.
   • Clicking the Credits button in the About box works again.
   • CrystalDiffract now allows users to replace icons associated with its data files with custom icons using either the Folder Options command (Windows XP) or third-party utilites (Vista). Whenever possible, these icons will be retained when updates are installed.
   • Fixed several memory leaks.
   • The User's Guide has been updated and miscellaneous changes have been made to online help files.

CrystalDiffract 1.2.3

Released: 27 January 2009

1. Help Viewer. A new Help Viewer window is now available for the online help system. This floating window allows help topics to be displayed within the program, without disrupting the window visibilities, and without requiring use of an external program (such as a web browser).

   Choosing any online Help item from the Help menu opens the new Help Viewer. As with other floating (palette) windows, this window remembers its position and visibility, and loads the last Help page visited when opened.

   Clicking on a link to an Internet-based Web page (or any other file which lies outside the CrystalMaker Help folder, or which is not HTML) will open a default application.

   Note also that pressing the F1 key will now display either general or context-sensitive help in the Help Viewer.

2. Improved Support for Massive Structures. CrystalDiffract no longer maintains a 'hard-wired' limit to the maximum number of merged reflexions, making it possible to work with very-high-angle reflexions for massive structures. The maximum number of reflexions is now controlled entirely by the user via the Profile pane of the Preferences dialog.

3. Improved Support for Multiple Displays. All window positions, including those of palette windows, are now correctly calculated, retained, and restored on systems with multiple displays.

4. File and Data Handling Improvements. Shortcuts (links) to data files or folders can now be dragged and dropped onto the Diffraction window or its panes, or onto the application icon; links contained within dropped folders will also be resolved.

   Files containing invalid atomic displacement parameters are now detected and an alert is displayed to warn the user.

   A problem which prevented CrystalDiffract from opening x-y data (*.dat) text files using the File > Open menu command has been fixed.

5. Enhanced Colour Picker. The colour picker window, displayed when a colour selection button is clicked, now shows a suite of standard CrystalMaker-specific colours. The new picker also displays custom colours and retains them across application launches.

   You can define custom colours by clicking the More Colours button in the picker, and using the standard Windows Colour dialog to add colours to the custom colour set.

   A minor issue in which the colour picker and dialog were not displayed on secondary displays has been corrected.

6. Expanded User's Guide. The PDF User's Guide has been updated and expanded, with the addition of an index.

7. Miscellaneous Changes. This version includes a number of other minor changes and bug fixes:

   • For users whose licence code has an expiry date, an alert is now displayed when the licence is within 10 days of expiration, giving you plenty of time to place your renewal order!
   • Newly-created Diffraction windows are now offset as they are created so as not to obscure previously-created windows.
   • Clicking on the Plot Shift arrows in the toolbar now works correctly: the plot always moves in the correct direction, and clicks outside of the controls are ignored.
   • Initial control focus is now correctly set in all dialogs, and tabbing between controls has been made more consistent.
   • Keyboard input is again handled correctly following display of the Status Window.
   • Dialog Help buttons have been replaced by icon buttons that match the current system Help icon.
   • Palette windows can no longer be closed by pressing the Escape key; use the Close box in the window frame.
   • Release notes are now always displayed for your reading pleasure following installations or updates.
   • Fixed a potential problem in which removing all items from the Structures pane whilst one or more items are selected could crash the app.
   • The Data Listing dialog's Help button is now moved correctly as the dialog is resized.

CrystalDiffract 1.2.2

Released: 25 November 2008

1. Improved Shell Interaction. CrystalDiffract now uses an improved mechanism for handling dropping of files onto the application's icon or double-clicking of files from Explorer windows. This should result in better performance and reliability, especially on Windows Vista.

2. Miscellaneous Changes. This version includes the following minor changes and bug fixes:

   • A problem in which online Help and other files accessible via the Help menu were not opening as expected has been fixed.
   • CrystalDiffract now displays an alert when CrystalMaker molecule files are dropped on it, instead of simply quitting.
   • CrystalDiffract again uses the correct icons for associated file types.
   • Installer scripts no longer display alerts when installing silently from the command line.

CrystalDiffract 1.2.1

Released: 7 October 2008

1. All Users Installation. All Users installations now save licence information correctly for individual members of the licensed group on the same computer.

2. Improved Screen Text. Text smoothing, especially for angle and distance displays, has been improved; ClearType is used explicitly when possible.

3. Miscellaneous. A number of miscellaneous changes and bug fixes have been incorporated into this release.

   • The personalisation dialog, displayed when a licence code is required, now correctly handles Backspace or Delete keystrokes in the licence code field.
   • Menu items no longer draw with white backgrounds when application is first launched.
   • The application no longer quits unexpectedly when opening a file of an unrecognised type into an existing window; instead, an error message is displayed and the application remains active.
   • Edit > Select All now properly selects all items in a list. Also, Updating of the list and plot following selection of multiple items in the Structures pane is now much faster.

CrystalDiffract 1.2.0

Released: 5 September 2008

A number of new features, improvements, and fixes are available in this update:

1. New Licence Code Support. CrystalDiffract for Windows now supports the new extended licensing introduced with CrystalMaker for Windows 2.

   The unlocking dialog will accept both licence code formats; existing users with old-style licence codes who wish to enable this feature will need to contact us to arrange for a new licence code.
   The Help > Unlock Licence menu item now changes to Reset Licence once the application is unlocked, allowing you to update to a new-style licence code.

2. Improved Toolbar. The Diffraction Window's Toolbar allows the display of icons in large or small format, with or without text captions and provides an 'overflow menu' popup button at its right end. Toolbar icon appearance has been improved as well.

   Display options are available from the Window > Toolbar menu. As before, tools can be added or removed from the Toolbar by right-clicking and selecting the desired tools from the popup menu.

3. Better Window Layout. If an empty Diffraction window is available, opening a crystal data file from the explorer (or from CrystalMaker via the Transform > Diffraction Pattern > Powder command) will plot the diffraction pattern in that window, rather than opening a new one.

   When opening a new Diffraction window, it is now offset slightly from the most recent Diffraction window, rather than occupying the same position.

4. Faster File I/O. File I/O performance has been improved significantly; in most cases, reading both CrystalMaker binary files and text files is from 5 to 8 times faster than before

5. More Flexible Installation. The CrystalDiffract for Windows Installer now allows installation by users who are members of the Power User group, in addition to Administrators.

6. Updated User's Guide and Help Files. CrystalDiffract's Online Help files and the PDF User's Guide have been updated for this release. The licence agreement has been updated to include reference to our new Classroom and Site Licences.

7. Updated Examples Files. The CrystalMaker binary files included as examples have been updated for full compatibility with the latest release of CrystalMaker.

8. What's New. You can read about the latest new features by choosing Help > What's New .

9. Improvements and Fixes. A number of outstanding issues have been addressed in this release:

   • When reading data files which do not specify a spacegroup for the crystal structure, the lattice type is now read correctly.
   • The value displayed in the text box in the Parameters window is now properly initialised when the window is first opened. The box now displays up to 5 decimal places, allowing better control over small values when using the slider.
   • Substantial improvements to the mechanism by which Diffraction windows are opened and initialised greatly improves performance and stability.
   • The Help button in the Edit Crystal dialog is now repositioned properly when the window is resized.
   • Rows in the Diffraction Listing and Edit Crystal dialogs are displayed using alternating light and dark background colour for better legibility.
   • CrystalDiffract now properly handles multiple extensions for CrystalMaker binary file types; in particular, it now recognises the *.crystal file extension
   • The About Box has been redesigned and now provides basic information about your licence.
   • Drag-and-drop target highlighting has been improved.
   • Horizontal scrollbars now appear as required when resizing lists in dialog boxes.
   • Pressing F1 whilst a modal dialog with no associated help is in the foreground now brings up the default Help page in the user's Web browser. Also, pressing F1 no longer results in two of the same help page being opened in the Web browser.
   • The Installer will now detect an existing All Users installation and give the user the option to uninstall it.
   • The app no longer complains at launch if preferences it expects to see are not present; it now silently uses the default values.
   • The Magnify cursor again has a transparent 'lens'.
   • The Uninstaller will no longer require a reboot unless a component really can't be removed.

Version 1.1.2

Released: 14 March 2007

1. Support for Roaming Profiles. Users with Roaming Profile accounts on Windows Active Directory servers will now have their preferences and licence information follow them when they log into different computers.
   
   Important: As always when using Roaming Profiles, make sure that you log out from one computer before logging in on another. Also, make sure the same version of CrystalDiffract has been installed on all computers to which you log on, and that all are running the same version of Windows. Failure to do so could lead to corruption of your profile or Registry data.
   
   Also note that installation of the Examples folder into your My Documents folder on a Roaming Profile account could slow down your log-on and log-off process, unless the My Documents folder is non-roaming. See your System Administrator or contact CrystalMaker Technical Support if you require help.
   
   

Version 1.1.1

Released: 22 February 2007

1. Works with Vista! CrystalDiffract for Windows has been upgraded for full compatibility with Windows Vista. Please note that CrystalDiffract now requires a minimum of Windows XP with Service Pack 2.
   
   
2. Faster intensity calculation. Calculation of intensities for structures with very-large unit cells is now up to 250% faster. Greatest improvements will be seen for structures with large numbers of identical atoms in the unit cell (such as carbon atoms in a protein crystal).
   
   
3. Improved List Editing. When editing items in lists, pressing the tab key will start an editing session on the next editable item in the row, regardless of any reordering of the columns which you may have performed. In addition, item in the sorting column no longer vanishes if the currently-editable item is not in the sorting column.
   
   
4. Other Improvements:
   • When entering values into the edit text box for the Parameters window, the return, enter or tab keys must now be pressed (or the text box must lose the focus) before values will update. This prevents live updating of large plots during input.
   • Default exported data file names have the proper suffices attached (e.g., "Listing", "Fhkl", etc.).
   • Displayed window titles and document names are now more consistent.
   • The Window > Show Status Bar menu item now uses Show and Hide terminology instead of a checkmark for consistency with the other menu items.
   • The Plot > Collapse command now works correctly.
   • The Scale Factor parameter in the Instrument group of the Parameters window now updates properly.
   • Columns in the Structures list are now properly resized when the pane is resized.
   • The Welcome dialog displayed in Demo mode is no longer system modal.
   
   

Version 1.1.0

Released: 7 November 2006

1. New Online Help System. The online Help system has been completely revised and now features better organisation and expanded coverage. In addition, Help buttons have been added to the Diffraction Data, Edit Crystal, and Wavelength dialogs, for easy access to the relevant online Help sections.
   
   
2. Multibyte File Path Support. CrystalDiffract now properly supports the reading and writing of text files on systems such as Japanese in which file paths can have multi-byte characters.
   
   
3. Improved Diffraction Window Behaviour. Several improvements have been made to the way data are read and displayed in the Diffraction window:
   
   • Phase proportions are now equalised whenever a new structure is read into an existing window using the File > Open in Same Window command.
   • Changing axis types in the Diffract menu (e.g., from Two-Theta to Time-of-Flight) will no longer cause the Y axis scale to expand to (essentially) infinity.
   • Importing data from files other than CrystalDiffract Session files (e.g., from CrystalMaker binary files) into an existing Diffraction window will no longer overwrite current plot settings. E.g., you can set the axis type from the Diffract menu before opening a data file, and your setting will be retained.
   • The Info cursor now slides left or right in response to pressing the left and right arrow keys.
   • You will no longer be asked whether you wish to save changes to a Diffraction window in which data have never been displayed.
   
   
4. Displaying d-spacing in the Data Listing dialog. When Edit > Diffraction Data is chosen and Diffract > D-Spacing has been used to set the axis type, the Data Listing dialog now displays only a single d-spacing column.
   
   Also note that in all cases the column containing X-axis data points is now labelled to match the current axis type.
   
   
5. Structures pane shortcut fix. Using the ‘S’ keyboard shortcut to toggle the Structures pane no longer causes a crash.
   
   
6. Other enhancements.
   • Opening multiple instances of the app (as when dropping multiple files on the icon) no longer causes the Update alert to appear multiple times.
   • The Preferences dialog's Save button now activates as expected when changes are made to colour buttons and combo-box menu items.
   • The Wavelength dialog now hides items related to secondary wavelengths when monochromatic radiation is chosen.
   • The Zoom button in the Info Bar now displays the magnification icon.
   • Office/XP-style menus have been properly enabled for the main menu.
   • The appearance of icons in the Tool Bar have been improved, and text in general now appears smoother on LCD monitors.
   
   

Version 1.0.3

Released: 31 July 2006

1. Better Drag and Drop. Dragging and dropping multiple files to the application icon will now open multiple windows; Windows Taskbar tiles appear for each window.
   
   
2. More Installer updates. The Installer now allows you to select from Full and Custom installations. Also, this and all future CrystalMaker products will place their folders and files within a single CrystalMaker Software folder. If you installed a previous version of CrystalDiffract in the default location, the Installer will take care of moving your application and sample files to the new folder structure.
   
   
3. Interface and Stability Improvements. Several improvements have been made to the appearance and stability of the user interface, and to overall stability:
   
   
   • The Edit Crystal dialog is now resizable.
   • A checkmark is now displayed next to the Pattern > Show Labels menu item if labels are displayed for the selected plots.
   • The list in the Parameters window now updates much more smoothly when resizing the window.
   • The label along the Y axis now displays scale factors from 0.1 to 0.001 correctly.
   • Selecting Reset Colours from the Action menu below the Structures pane no longer causes a crash.
   • The splitter bar between the Structures and Graphics panes no longer creeps to the left as you click on it.
   
   
4. Updated Documentation. The online help and PDF user's guide have been updated and also include our new contact details.

Version 1.0.2

Released: 7 June 2006

1. Range zooming. A Zoom button now appears in the Info Bar when a range has been selected with the Distance tool. Power users can hold down the Control key and click on the plot to get the same effect.
   
   
2. Scroll wheel support. Scroll wheel support has been enabled: turning the wheel expands or contracts the Y axis; holding the Shift key down scrolls left and right.
   
   
3. Faster selection. Selection of multiple items in the Structures pane (e.g., via Edit > Select All) is now much faster.
   
   
4. Better-behaved splitter. The splitter bar can no longer be moved so as to reduce the Graphics pane width below a minimum size. Also, moving the splitter bar far enough to the left will close the Structures pane.
   
   
5. Info Bar improvements. Text in the Info Bar no longer flickers when the Diffraction Window is resized, and is now redrawn properly when the Structures pane is opened or closed. The Structures pane status text is now updated properly when the selection of structures changes. The Info cursor is now shown and hidden correctly in response to clicks in the Graphics pane with the Arrow tool.
   
   
6. Printing improvements. The Y-axis label is now scaled properly when printing, and X-axis tic marks are properly spaced. The frame is more visible and tic marks are less obtrusive. Printing spool files are now generally much smaller, resulting in faster printing.
   
   
7. Other interface improvements and enhancements:
   
   
   • Mixture percentages in the Parameters window are now updated properly if one of them is changed using the slider.
   • When switching diffraction axis types (e.g., from Two-Theta to Reciprocal D), the plot is now correctly displayed.
   • The File > Page Setup menu item is now enabled.
   • For user with small displays, the Data Listing window (displayed when selecting Edit > Diffraction Data) can now be resized to as little as half its full height.
   • When opening a session file with a saved plot title, the saved title is now used.
   • The Status Bar (Window > Show Status Bar) now shows status messages correctly.
   
   

Version 1.0.1

Released: 21 Apr 2006

1. More Desktop friendly. CrystalDiffract no longer adds its file types to the Desktop's File > New menu.
   
   
2. Improved Toolbar. The Toolbar uses a sleeker design, with improved icon display.
   
   
3. Improved Parameters Window. The appearance of the Parameters window has been improved, with lines, and background shading where appropriate.
   
   The window now appears only once, and in the same location no matter how many copies of CrystalDiffract are running. The edit text box is now much more responsive to movement of the slider control and parameter items now remain highlighted. Items are now updated properly if edited via dialogs.
   
   The Mixtures parameters are initialised properly after structures are dropped into a Diffraction window.
   
   
4. Improved Structures Pane. The Structures Pane now has cleaner colour buttons and guide lines. Selection of items is now much more responsive. File names are displayed without extensions. Dropping nested folders into the pane now works correctly.
   
   Possible problems with the Remove, Remove All and Remove Unchecked Items (Action button menu) have been resolved.
   
   Observed data as well as crystal data are marked as plotted when dropped into the Diffraction window.
   
   
5. Improvements to the Graphics Pane. Dragging and dropping a CrystalDiffract Session file into the Graphics pane now opens the file in the same window; double-clicking on a Session file opens a new Diffraction window.
   
   Clicking left and right scroll arrows in Graphics pane now scrolls less than a page. The Mix/Unmix and Film/Graph button are now updated properly when reading Session files into an empty Diffraction window.
   
   Only bobs for calculated and observed patterns are displayed when using the Info cursor in Mixture mode. Legend labels in Mixture mode now read 'Calculated Mixture' and 'Observed Mixture' for clarity. The mouse cursor now changes to its correct form when over the Info cursor, and the Info cursor now responds properly to clicks.
   
   The default crystal and dataset colours specified in the Plot pane of the Preferences dialog are now applied to the first plot in a Diffraction window.
   
   
6. Improved Diffraction Display. Filled to zero and translucent plot styles and filled overlays now extend down to the baseline as they should. Mixture plot and line styles for observed and calculated data are now read from Session files correctly.
   
   The Info cursor now appears properly when clicking on film with the Arrow tool. The Y axis is automatically scaled when a CrystalMaker binary file is dropped onto an empty Diffraction window. Negative (hkl) values are drawn with proper overbars in plot labels and in Info Bar. Also, the offset to the arrow when drawing the (hkl) label below the arrow has been closed up.
   
   The multiplicity values displayed in the Info Bar are now calculated correctly. Phase names and I_obs values are also now displayed correctly.
   
   
7. Other Changes:
   
   
   • The Data Listing (Edit > Diffraction Data...) dialog sets the focus to the data list initially now.
   • Plot style menu items in the Pattern menu (Plot Styl, Marker Style, Line Width, and Plot Colour) now show the correct settings when in Mixture mode.
   • Fixed a problem in which a crash could occur if an alert were displayed while structures are being added to the plot.
   • The application will now launch correctly when double-clicking a file, even if a Diffraction window is not already open.
   • A crash that sometimes occurred when attempting to open a Session file by double-clicking after having closed a Diffraction window while it was maximised has been fixed.
   • File > Export Diffraction Data... (File > Export Listing...) now lists asymmetric unit data correctly.
   • Edit > Diffraction Data... now properly exports reflexion data to a text file when the Save button is clicked.
   • Structure Factors, Profile, and Reflexion List files are now saved with an extension of .txt and have no icon.
   • The Plot pane in the Preferences dialog now displays the correct settings, and the Restore Factory Settings button works correctly.
   
   

Known Issues with Version 1.0

Released: 28 March 2006

1. First Windows Release. Please note that the Clone and Synchronize windows commands of the Mac version are not currently enabled in this release.