Updated Neutron Scattering Lengths. 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.
Improved Documentation. The User's Guide, Tutorial and Online Help have all been updated for this release.
Improved window closing commands. Three new menu commands have been added to the File menu, for closing one or more windows:
These commands might be useful in presentations or teaching classes, when one needs to rapidly exit the software without "save file" alerts.
Please note that these are dynamic menu items and will appear when holding down the appropriate modifier keys, such as control and/or option.
Improved window sizing on multiple monitors. Previous versions of CrystalDiffract limited the maximum window size to the available space on the primary monitor. If a window were moved to a secondary monitor, it could not be enlarged, even if the monitor had a higher resolution than the primary monitor. These restrictions have been removed in this version, and windows can now be freely resized/zoomed.
Miscellaneous Changes. This version includes minor changes to:
Streamlined User's Guide. The CrystalDiffract User's Guide has been streamlined to make it easier to use, with key topics presented at the start of the guide.
Standalone Tutorial. The CrystalDiffract Tutorial, which was previously part of the User's Guide, has now been moved to a separate document, and can be accessed via the new Help > Tutorial command.
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, plus your operating system name and version.
A new Help > Register CrystalDiffract command provides assistance in the registration process, supplying the program name, its serial number, and your operating system to the online registration form.
A "serial number" is now displayed in the "About" screen (CrystalDiffract > About CrystalMaker, Mac; Help > About CrystalDiffract, Windows). 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 "Mac" or "Windows" though!).
Improved Preferences. A new CrystalDiffract > Apply Preferences command allows you to quickly update a diffraction window using the current preferences.
You can, for example, edit simulation preferences such as the minimum d-spacings and maximum numbers of diffraction peaks, then have these applied to the current window. This saves having to load your data into a new window to take advantage of changed preferences.
Improved handling of thermal ellipsoid data. When reading a CrystalMaker file, CrystalDiffract now verifies that at least one, valid, set of atomic displacement parameters ("thermal ellipsoids") is present. This improves performance for structures with no atomic displacement parameters.
The Edit Crystal sheet/dialog now clearly indicates absent temperature factor data, using a dot "." symbol.
Miscellaneous Changes. This version includes minor changes to:
This is a major update, featuring dramatically faster and more efficient session files, significant improvements to the user interface, with the ability to duplicate and rename patterns, plus improved memory handling, a greatly-expanded new edition of the User's Guide, plus a myriad of performance enhancements and other changes.
Fast Session Files. Session files created by this version now include all reflexion data, thereby allowing near-instant loading of a saved experiment.
(Previous versions saved structural data, but had to recalculate intensities as the session was loaded, which could take some time, especially for multi-structure sessions.)
All Diffraction Patterns Saved. Any diffraction patterns which have been hidden (unchecked) are now automatically saved in the Session file. (Previously, only visible diffraction data were saved.)
If a session contains one or more patterns which have never been plotted (i.e., they correspond to unprocessed crystal or data files), the program will - as an option - load each file and process the diffraction data, prior to saving the session file.
Improved Patterns List. The "Structures List" of previous versions is now renamed as the "Patterns List", to better reflect its content, which can include both simulated diffraction patterns (from a CrystalMaker "crystal" file), or an observed diffraction pattern (from a text file).
The Patterns List Actions menu items have been reorganised and, in some cases, renamed, to improve clarity. Individual menu items are now correctly enabled or disabled, depending on which patterns are currently selected - and various intrusive dialogs have been removed.
Rename Diffraction Patterns. The names of individual patterns can now be edited: simply select a pattern in the Patterns list, then click on it with the mouse (or press the Enter or Return keys on your keyboard), and type a new name.
Click outside the editing field to end the edit, or press Enter or Return. To cancel an edit, press the Escape key.
Duplicate Diffraction Patterns. A new Duplicate command has been added to the Patterns List Actions menu. This will duplicate - and intelligently-rename - any selected Patterns List entries (including simulated and observed patterns).
This command will be very useful when experimenting with different Parameter settings. One can keep a pristine, original, pattern, then work with a copy, so that any changes are immediately apparent.
Improved Memory Handling. Previous versions could crash if a maximum number of reflexions had not been defined (and a structure with a large unit cell was being processed). The new version handles memory allocation more intelligently and will also warn the user, via an alert, if the current settings are likely to result in an excessive number of reflexions being generated.
New Edition of the User's Guide. The User's Guide has been expanded from 36 to 46 pages, in a major new edition. This includes a detailed introduction to the program, and to powder diffraction in general, with extra sections covering use of the Parameters- and Patterns Lists, plus large numbers of new figures.
Miscellaneous Changes. This version includes a plethora of miscellaneous improvements and bug fixes.
Improved cursors, using higher-quality graphics, and modernized code. A new "Info Tool" cursor has also been added.
On Mac OS X 10.6 "Snow Leopard", file navigation dialogs are now dismissed as soon as a button is clicked, so that progess information can be viewed more easily.
Sessions which have one or more patterns, but none plotted, can now be saved.
Standard file extensions are now automatically removed when a pattern is loaded. Recognized extensions include .crystal, .cmdf, .cmd5, .txt and .dat.
Changed the keyboard shortcut for the Edit > Diffraction Data command from command-D (which conflicted with the shortcut used by file navigation dialogs) to command-shift-D.
Revised the intensity calculation for angle-dispersive neutron diffraction. A polarization correction is no longer applied to the neutron intensity, as this turns out to be inappropriate. (The correction was never applied to time-of-flight diffraction.)
Improved drag-and-drop, to prevent invisible files from being added, in the rare cases where Mac files had been copied to a Windows machine and back again.
Modernized code for drag-and-drop, using new system tools and Core Graphics drag highlight.
The Edit Crystal sheet can now be resized horizontally, so that atomic displacement parameters (if present) can be viewed.
Fixed a problem reading certain text files with blank file-type information and upper-case file extensions.
Fixed a problem with the Patterns List Actions > Hide command (formerly: Remove From Diffraction), which could cause the program to crash in some cases.
The file extension ".crystaldiffract" is now supported, for use with session files. This is in addition to the (default) ".crdf" extension.
The Parameters List is now correctly updated when patterns are selected, deselected, or removed from the plot.
Hiding all diffraction patterns no longer resets the window title.
Text fields in sheet windows are now correctly highlighted.
Various cosmetic issues with the window Grow box, Status- and Parameter regions have been fixed.
Improved window layout. The diffraction window has a sleek new look, with a "transparent" grow box. The shadows under the graph and residual areas has been restored when running under Mac OS X "Leopard".
Improved Network Checking. 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.
Miscellaneous Changes. This version includes numerous "under the hood" changes, plus a few bug fixes:
Improved support for massive structures. Earlier versions of the program could run out of memory when calculating diffraction patterns from massive structures and/or materials with large unit cells. CrystalDiffract now detects this condition and will automatically reduce the range of hkl values to ensure that a calculation can proceed.
A second improvement is the removal of a "hard-wired" limit to the maximum number of merged reflexions (3,000), making it possible to work with very-high-angle reflexions for massive structures. (Note: users can control the maximum number of unmerged, "working", reflexions, via the Preferences command; however, once reflexions have been merged into a 1-d trace, the fixed limit meant that some data were not plotted.)
Expanded User's Guide. The PDF User's Guide has been updated and expanded, with the addition of an index.
Authentication during Installation. Non-admin users can now install a multi-user licence, by entering an administrator name and password.
Miscellaneous Changes. This version includes numerous "under the hood" changes, plus a few bug fixes:
New Licence Code Support. This version of CrystalDiffract supports the new extended licensing introduced with CrystalMaker 8 for Mac. This now makes it possible to use the software in multi-user environments without each user having to re-enter the licence code.
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.
Other Changes. This version includes a number of minor bug fixes and other changes:
Export File commands. A problem that caused the new File > Export submenu to appear dimmed, has been fixed.
Updated User's Guide and Help Files. CrystalDiffract's Online Help files have been extensively updated. Various (minor) changes have also been made to the PDF User's Guide.
Updated Examples Files. The CrystalMaker binary files included as examples have been updated using new CrystalMaker 8 data tags, thereby making providing richer "Spotlight" searches.
Updated Documentation. Sections of the Online Help and the PDF User's Guide have been updated for this release. This also includes the licence agreement, which now includes reference to our new Classroom and Site Licences.
Updated "About" box. The "About CrystalDiffract" window has been redesigned to provide a fresher look. Buttons provide quick access to credits and licensing information, as well as to our website.
Other Changes. This version includes a number of minor bug fixes and other changes:
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).
Improved Indexing for High-Multiplicity Peaks. A new system has been devised for assigning indices to high-multiplicity peaks. For some structures diffraction patterns contain overlapping peaks with difference indices, e.g., (1 0 0), (0 1 0) and (1 1 0) in the hexagonal system. When displaying indices for such a compound reflexion, the program has to decide which set of indices to use. CrystalDiffract now has a standardized method of selecting the lowest positive values for h, k and l.
New Edition of the User's Guide. The CrystalDiffract User's Guide has been revised, to use new styling and layout. The text has also been extensively updated.
New Online Help System. The online help system has been completely revised and now features better organisation and expanded coverage.
New Minimum System Requirements. To keep pace with changing system libraries, and to ensure the best-possible balance of performance and compatibility, CrystalDiffract now requires Mac OS X 10.3.9 or later.
Improved Demo Startup. The demo version now displays only one startup dialog, instead of a sequence of two dialogs. The dialog now includes a help link and a direct link to our online sales page.
Updated User's Guide. The PDF user's guide has been updated for this release, and now includes our new company contact details.
Miscellaneous Changes. Changing the x-axis type is now more reliable when working with "extreme" range settings (e.g., xmin = 0, or xmin ≈ xmax).
Improved Compatibility with Intel Systems. A problem with the Parameters List on Intel Macs has been fixed. The issue related to using the Edit Text field and/or the Parameters slider control, resulting in unexpected data values. This was caused by differences in memory handling between the PowerPC and Intel architectures; the problem did not occur on PowerPC systems.
Improved Graph Legend Display. Graph legends have been improved, to better distinguish between observed and calculated phases in mixture mode vs separates mode.
Improved diffraction display. Various aspects of the display of diffraction patterns have been improved. File extensions are now suppressed when labelling peaks with phase names; in Mixture mode, the simulated observed and/or calculated mixtures are identified by cursor points; peak markers now take into account any zero-offset corrections.
New licence agreement screen. In line with CrystalMaker, the full version of CrystalDiffract now displays a licence agreement window during the unlocking procedure. Users must explicitly agree to the terms of the licence agreement before proceding to use the unlocked, full-feature, version.
Miscellaneous Bug Fixes. The Diffraction contextual menu has been updated to use consistent menu naming. Control-clicking in the Graphics pane now displays the contextual menu correctly. The Parameters List is now updated when the selected diffraction pattern is changed by clicking its label in "Film" mode.
Browse Diffraction Data. You can now browse diffraction data on screen, sort data by d-spacing, intensity, multiplicity etc., and then save your sorted data to file.
The new Edit > Diffraction Data command displays a data browser sheet, letting you choose a diffraction pattern to browse, and displaying hkl values, d-spacings, x-values (e.g., two-theta), intensities, relative intensities, multiplicities and N values (N = h2 + k2 + l2). You can sort data by clicking on the column header (click again to reverse the sort order). To save data to a text file, click the Save button.
Support for Atomic Displacement Parameters. Diffraction patterns are now generated using atomic displacement parameters (ADPs) - also known as thermal ellipsoids parameters. These data are saved in CrystalMaker 7 (Mac) or 1.x (Windows XP) binary files.
Diffraction patterns displayed with and without ADP corrections look superficially similar; the biggest differences are at high scattering angles, where peak intensities are lowered by thermal vibrations or positional disorder.
Edit Crystal Data Browser. The Edit > Crystal command now uses a data browser to display structural data, making it easier to quickly scan through structural data, and to sort values by clicking the column headers. You can also resize the Edit Crystal sheet, horizontally or vertically.
If a structure has atomic displacement parameters (e.g., thermal ellipsoids), then these values are displayed - you may need to scroll horizontally, or alternatively, to resize the sheet window horizontally so that all of these data are visible.
User-Defined Reflexion Limits. The Preferences window lets you specify a minimum d-spacing for generation of reflexions. You can also opt to specify a maximum number of reflexions that should be generated. This is useful when dealing with structures that have very-large unit cells.
The default maximum number of reflexions is now 9000, but you can set whatever limit you like. The program can now handle virtually-unlimited numbers of reflexions (up to a theoretical limit of approximately 2 billion).
Multiple Profile Export. If multiple diffraction patterns are displayed in a diffraction window, then you can export a tab-delimited data file containing data for all selected profiles. The exported text file contains one column for the x-axis values, with subsequent columns containing intensity data for each selected profile. The tab-delimited data can easily be loaded into a graph plotting program or a spreadsheet.
Universal Binary. CrystalDiffract has been rewritten to work natively on both PowerPC-based Macs, and on Apple-branded systems powered by Intel processors. The program has been compiled as a "Universal Binary", so that it will run on both systems.
Please note that, at the time of writing, the only Intel-based systems running Mac OS X are prototype developer systems.
Improved Preferences Window. A new "Profile" tab has been added, which includes the peak profile parameters (transferred from the "Instrument" tab), plus the reflexion limit and minimum d-spacing items.
Other changes.
Automatic Update Checking. CrystalDiffract can now check for updates, via our website. Update checking can be manual (via the Help > Check for Updates command), or automatic (at weekly intervals). If a program update is detected, the user is notified and given the option of visiting the updates page of our website.
This feature is only available to registered users (full version) and requires an internet connection.
"Jaguar" compatibility. Minor changes have been made to ensure backwards-compatibility with Mac OS X 10.2 "Jaguar". For performance reasons, we recommend using the latest version of the OS, which includes greatly-improved "Quartz" graphics rendering.
CrystalMaker 7 File Support. CrystalDiffract can now read from our new cross-platform binary file format (shared by CrystalMaker 7 for Mac OS X and CrystalMaker 1 for Windows XP).
Updated Documentation The online help and PDF user's guide have been updated in this release.
Miscellaneous Improvements. The default window size is now larger. The program now scans for invalid file types dropped into the Structures List.
Minor bug fixes. The toolbar is now visible when a new window is opened.
Multiple structures simulation and dataset visualization. Multiple diffraction patterns can be displayed in the same window, and interleaved with multiple observed datasets (up to several billion).
Tools for multiple patterns. Multiple diffraction patterns can be neatly stacked above each other, using the Plot > Stack command. In addition, the plot order (front-to-back ordering) can be changed, using the Bring to Front and Send to Back commands on the Plot menu. These latter commands are particularly useful when used in conjunction with solid- or translucent-fill plot styles.
One or more diffraction patterns can be selected (e.g., by clicking its film caption, or by selecting its entry in the Structures List), and moved relative to the other patterns, using the toolbar arrow controls (note that xy offsets can be reset by clicking the round icon at the centre of the arrows control).
Create Mixtures on the Fly. Mixtures can be simulated "on the fly" using the Plot > Mixture command, or by clicking the Toolbar "Mix" icon. Mixtures can be "unmixed" just as easily, by choosing the Plot > Separates command, or clicking on the Toolbar "Unmix" icon.
Diffraction patterns are cached. Once a pattern has been loaded and unloaded, it is retained in memory (up to a maximum limit of 100 cached patterns at present). Reloading a previously-loaded diffraction pattern is therefore very fast, making it possible to quickly turn patterns on or off.
Pattern-specific plot options. Individual diffraction patterns can be displayed with different plot styles, colours and labelling options. There is now no distinction between styles for observed and calculated datasets: all patterns can use a wide range of styles, including solid-fill, translucent, lines-between-points, dashed lines, markers (dots, squares, crosses) and lines-and-markers.
The new Pattern menu provides commands that are specific to any selected diffraction patterns, including the ability to change plot styles and colours, labels.
Pattern-specific diffraction options. The Parameters List contains some options which are displayed on a pink background: these are pattern-specific options, and they include unit cell parameters, site occupancies, scale factor, sample strain, particle size and xy offsets.
These pattern-specific options allow you to more-easily compare the effects of parameters on your diffraction pattern: comparing different patterns in the same window with different parameters applied.
New window design. New toolbar with additional tools and layout, and featuring dynamical icons (which change state according to mode and pattern selection status), with full 32-bit antialiased icon designs. The window contains a Parameters pane, which can be hidden by clicking the Parameters button in the toolbar. Status and information displays are now clearer, and displayed at the bottom of the window.
Structures Drawer. The Structures List has been moved from the main Diffraction window, into a Drawer Window, which can be opened or closed using the Window > Show Structures Drawer command (or by clicking the Structures Drawer icon in the Toolbar).
The Structures Drawer can hold virtually unlimited numbers of files: you can drag files and folders - perhaps you entire CrystalMaker Structures Library? - into the Structures List. Entries can be selected, and the list supports standard Finder editing conventions, such as multiple selections (shift- and command-clicking).
To plot a structure in the Structures List, turn on its checkbox. You can edit the plot colour by using a popup menu of colours. An Actions menu is also provided, giving the possibility of adding or removing multiple items to the diffraction pattern, automatically colorizing items, resetting phase proportions, and so on.
Preferences Command. The CrystalDiffract > Preferences command displays a tabbed dialog, allowing users to inspect their current preferences, make changes, restore the "factory" defaults, and save any changes.
Please note that, unlike previous versions of the program, preferences are not automatically saved on quitting. We found that it was better for a consistent set of defaults to be provided, which could be changed, via the Preferences dialog, and which would not be "messed up" by temporary work on a particular window.
Self-Contained Session Files. Previous versions of the program created "session files" to store the work in a particular window. However, these files relied on aliases to original data files or CrystalMaker binary files - and maintaining these links was not always convenient.
CrystalDiffract 5's new "CRDF" session file format provides a much better solution. All data required to reconstruct the work in a particular window is now saved in a single file. The format is very flexible, and should provide a long-term standard.