Reads xy and xye Files CrystalDiffract can now load "xy-format" data files with the ".xy" or ".xye" file extensions. Earlier versions of the program required that such files be renamed with ".txt" or ".dat" extensions; this is no longer necessary. Please note that three-column ".xye" text files can be read, but that the third column is ignored.
Updated Documentation. Online help files and the User's Guide have been updated to take account of macOS "Sierra", including the possibility of document tabs.
Miscellaneous Changes. This version includes an improved legend display, a cleaner Edit menu, more-robust spacegroup symmetry detection for CIF files, plus miscelaneous bug fixes.
Mixture fractions are now displayed with three decimal places in the Legend.
Removed the system-installed Start Dictation item from the Edit menu.
Fixed a rare (and spurious) error about thermal ellipsoids which could occur when importing CIF files with isotropic and (null) anisotropic data for the same sites.
More robust symmetry detection when loading CIF files. Erroneous symmetry operators which cannot generate a valid spacegroup are now flagged, and the resulting structure imported with a default P 1 spacegroup symbol.
Ready for macOS Sierra! CrystalDiffract 6.6 has been updated to ensure full compatibility with the forthcoming macOS Sierra operating system. This includes adding support for document tabs.
Better Precision and Performance. CrystalDiffract 6.6 now uses 64-bit precision for all its calculations. Performance has been dramatically enhanced when generating diffration patterns, thanks to faster memory access, multi-processing and a considerably-faster peak-matching algorithm.
Fast Parameter Mode. A new display mode makes it much faster to interactively change structural parameters (e.g., cell parameters, preferred orientation) and wavelength settings. During "Fast Parameter Mode", intensities are recalculated for visible reflexions only (rather than the entire pattern). This makes adjustments considerably faster. As soon as the system is ideal, CrystalDiffract will recalculate the entire pattern.
You can toggle "Fast Parameter Mode" on or off using its checkbox setting in the Profile tab of the Preferences panel (Mac: CrystalDiffract > Preferences; Windows: Edit > Preferences).
Refreshed Interface The user interface has been udpated with a streamlined Patterns List, easier Reflexions List resizing, plus new toolbar icons for the Patterns and Inspector buttons.
Toolbar "Add" button. The Patterns List's + button has been moved to a new location in the window toolbar (by default, next to the Patterns button).
Extended Patterns List Contextual Menu. The Patterns List's Actions popup menu button has been removed and its functionality integrated into the Patterns List's contextual menu (right-click anywhere in the Patterns List to display the contextual menu).
Reflexions List Splitter Bar. When the Reflexions List is visible, a horizontal splitter bar appears, making it easier to change the relative sizes of the Diffraction and Reflexions panes.
Improved Scroller. CrystalDiffract's scroller (invoked by dragging the plot with the mouse, clicking one of the zoom buttons, or using pinch-to-zoom) has been greatly enhanced in this release. Changes include:-
Resizable scroller thumb. You can fine tune the range limits by clicking and dragging either end of the scroller thumb to increase or decrease the intended range. (This scaling feature is in addition to the ability to drag the scroller thumb to the left or right to physically scroll the plot.)
Persistent Scroller. The scroller remains open as long as the mouse pointer lies over it.
Larger and clearer. The scroller has been made wider, making it easier to view details of the full plot range.
Session files containing one or more zero-occupancy occupants are now read correctly. Previously, if a user changed the site occupancy to zero, then the next time the file was read into the program, the zero-occupancy occupant was ignored.
Editing the crystal now forces the Site Occupancy combo box to be updated.
The Crystal Editor's "On" column has been resized so that its title displays correctly with the new system font on Mac OS X "El Capitan".
Fixed an occasional bug with the Zoom to Cursors command which resulted in a wider range being displayed.
Changing the wavelength or other instrumental parameters now causes any hidden patterns to be correctly replotted when they are next made visible.
Zoom to Cursors Command. CrystalDiffract now has the equivalent of a traditional "marquee" tool: the Ruler's left-, right- and vertical cursors can be positioned to define a rectangle of interest, which can then be zoomed to fill the available space, via the Ruler's Zoom to Cursors contextual menu command.
Improved Behaviour for Mixtures with Observed Data. When adding an observed pattern to a simulated mixture, the automatic y-axis scaling is now turned off, so as to preserve the relative scale. This will prevent the overall mixture from being changed as more observed or simulated patterns are added to the diffraction experiment (outside the mixture group).
It should be noted that users can enable or disable the automatic y-axis scaling for individually-selected patterns, using the Y Scale checkbox in the Position & Scale group of the Format Inspector.)
Cancelling the Add New Pattern command now removes the dummy pattern from the Patterns List.
The reflexion range is now correctly updated when changing from one simulation type to another, even if the x-axis type is changed as a result.
Extremely-low-angle (~1-2°) peaks are now added to the composite profile.
Improved "Delta" Function. We have increased the width of the delta function by a factor of 9, to avoid potential aliasing issues (which could cause peak heights to vary erratically).
Miscellaneous Changes. This version provides improved support for OS X 10.11 "El Capitan", plus minor updates to the online help.
Fixed an issue with peak tips an OS X 10.11 "El Capitan". Changes to the default font metrics caused some of the expanded peak text to wrap onto the next line.
This version is compiled with the latest OS X 10.11 developer tools, but should still run on earlier systems back to OS X 10.7.
Minor updates to online help.
Miscellaneous Changes. This version provides bug fixes for copying graphics and displaying Inspector panes.
Fixed a bug with the scroller being drawn when the contents of the Diffraction Pane were dragged-and-dropped into another program. (This issue did not affect images produced using the Copy command or the Graphics Exporter.)
Inspector disclosure groups now show disclosure triangles.
Automatic Font Checking. CrystalDiffract 6.5 includes its own "WYISWYG" font menu, as part of the new Text group in the Format Inspector. For this to work correctly, the program has to analyse a list of fonts supplied by the operating system and build previews for each font. Recently, it came to our attention that if any fonts were corrupted (which is not unusual), this would cause the program to crash.
In this release, the program checks each font's validity and, if errors are found, will report a "Font Error", together with the name of the font. The font is then excluded from the font menu. Users should use the Font Book application to search for the afflicted font and either remove or disable it.
Miscellaneous Changes. This version provides more-rigorous import of multi-structure CIF files, resolves a potential symmetry-matching problem and improves pattern sorting.
Multi-structure CIF files that contain one or more structures without atoms (yes, such files do exist!) can now be loaded correctly. The non-atom structures are ignored and any remaining, valid structures, added to the Patterns list.
Fixed an issue with symmetry handling, whereby some symmetry operations with lattice translations were incorrectly identified.
Sorting the Patterns List by title is now case-insensitive.
This version includes important bug fixes and compatibility enhancements and is recommended for all users.
New "Yosemite" Interface. CrystalDiffract 6.5 features a new, brighter user interface, designed to match OS X 10.10 "Yosemite". The window design is lighter and features new colour toolbar icons for improved clarity. The Structures pane uses a new translucent look (requires "Yosemite" for the full impact), with larger icons and clearer text. The Reflexions List uses more vertical padding between rows, for greater legibility. The "Parameters" disclosure buttons have been redesigned to offer greater clarity and elegance; the blue bevel buttons have been replaced by lighter rollover buttons which blend into their control groups.
Tabbed Inspector. The old "Parameters List" has been replaced by a new tabbed "Inspector". This is divided into a "Format" Inspector pane and a "Parameters" inspector pane.
The "Format" pane contains all controls that affect appearance of the plot, including a new Text group with font controls, a new Graph Options group, plus controls for plot colours, styles, scale and offsets.
The "Parameters Inspector" contains all controls for adjusting the simulation or manipulating observed data - e.g., smoothing and background corrections.
Faster Graphics. Major optimizations have been made to accelerate complex graphics - especially when using shadows and data markers. In our tests, plotting data markers is approximately 2.5x faster than before, and combined marker+shadow plotting is 5x faster. Line drawing uses smart path optimization to accelerate plotting speeds - we recorded a speed increase of around 15x for smooth lines. Multi-touch magnification is also much smoother than before.
Scroller. Following customer feedback, we have added a "smart" horizontal scroller control. This appears only when resizing or scrolling, thereby avoiding ungainly screen clutter. When visible, the scroller shows a preview of the entire data range. The scroller "thumb" can be clicked and dragged or one can click to the left or right to continuously scroll.
Graphics Exporter. CrystalDiffract now offers a wide choice of graphics export formats, including Vector (PDF and EPS) and Pixel (TIFF, PNG, JPEG, etc.). Some formats now allow the option of transparent backgrounds. The output size for pixel graphics can be adjusted with a slider control.
Redesigned Loupe. The Loupe tool has had a makeover with improved design, much-more responsive resizing, faster display, keyboard control and a magnification inset giving a frame preview.
The Square Loupe now has a more elegant appearance that shows more of the plot. Both designs are now more responsive, giving a live preview when they are dragged using their their frames or their bottom right-hand corners. Resizing the Loupe has also been improved, with a more responsive multi-touch display.
The Loupe also features a new frame preview mode. Clicking and dragging the "lens" causes the magnified image to be replaced by a representation of the actual area to be magnified. This makes it easier (and faster) to accurately position the Loupe. To see a magnified image as you drag the Loupe, either hold the command key down as you drag the lens, or drag the Loupe's frame.
The Loupe can be moved using the Arrow keys (hold down the shift key for larger steps); the magnification can be changed by using the shift keys with the command key held down; the size of the Loupe can be increased or decreased by holding down the control key and using the up or down arrows.
Preferred Orientation Correction. Following popular demand, CrystalDiffract now offers interactive - and comprehensive - preferred orientation correction. A new Preferred Orientation disclosure group in the Parameters tab offers access to controls for setting the sample geometry: either plates (e.g., clay minerals) or needles packed in a capillary. The preferred orientation direction can be specified as either a lattice plane normal or a lattice vector. (For plates, the plate normal should be used; for needles, the needle axis should be specified.) A slider control provides continuous adjustment of the degree of preferred orientation, from zero (random orientation) to one (all platelets or needles are exactly parallel).
CrystalDiffract uses a weighted Gaussian ("normal") distribution function to model varying distributions of particle orientations (e.g., as visualized in a pole figure). The theoretical basis is as outlined by A. March in 1932 (Z. Kristallogr. 81:285-297). Please note that CrystalDiffract's "alignment" parameter is equal to (1 - R) where R is the March coefficient, which measures the degree of randomness.
Electron Power Diffraction. CrystalDiffract 6.5 can now simulate electron powder diffraction pattern profiles - in addition to X-rays and Neutrons.
Coloured Graph Backgrounds. By default, CrystalDiffract uses transparent graph backgrounds - which you may notice when you copy graphics to another program. To instead use an opaque background, set the Use solid fill checkbox in the new Graph Options group of the Format Inspector. You can change the background colour of the graph using the colour button.
Miscellaneous Changes. This version includes a number of graphics, performance and usability improvements.
Improved Background Manipulation. A number of refinements have been made to the way in which the background "nodes" (which define the background function) are handled.
Background nodes are now created with a constant handle radius, irrespective of the number of nodes, to improve consistency.
Nodes have a minimum x-value of zero (even if the observed dataset extends into negative values). This means that the first background node can always be accessed, without having to apply an x-offset.
Nodes can be edited in Log mode. However, their "tangents" will appear a little strange, as they represent points in linear intensity space.
Miscellaneous Changes. This version includes a fix for reading from certain Windows session files, improvements to reflexion generation, and a fix for a potential crash when trying to display a cursor outside the observed data range.
Topic Navigation Controls for Online Help. CrystalDiffract's Online Help system now includes a navigation bar with controls to expand or collapse all help topics (the "-" and "+" buttons), and buttons to navigate through all help topics sequentially.
Miscellaneous Changes. This version includes a new "Credits" page plus other online help updates, and fixes an issue reading certain CrystalDiffract 6 documents.
Added Support for CrystalMaker 9 Files. CrystalDiffract can now read from the new-format CMDF files generated by CrystalMaker 9 for Mac and Windows.
Improved User's Guide and Tutorial. The User's Guide now includes more detailed descriptions of the Reflexions List, Peak Tips, Multiplicity, and the consequencies of incomplete symmetry. The guide and the tutorial have revised fonts, to fix a display glitch on Windows 8.
Tile and Stack Windows. New commands have been added to the Window menu to let you tile or stack multiple windows on your screen.
Automatic State Restoration Bypass. If a file becomes corrupted and the program quits, the system can keep forcing the program to try to re-open the file, and this can be difficult to stop. We now provide a mechanism to bypass this: hold down the shift key when the program starts up, and previous documents will not be auto-opened.
Miscellaneous Changes. This version includes a new software licensing agreement, minor changes to Online Help, and a bug fix for displaying error alerts.
Miscellaneous Changes. This version includes improvements to the font handling, tutorial, user's guide, plus some minor bug fixes for the Scattering Factors window and the Register command.
Major Improvements to Peak Labelling. This version introduces major new labelling options with significant speed improvements:
Label Overlap Correction. A new Hide Overlapping Labels option (in the Labels group of the Parameters List) prevents weaker reflexion labels from overlapping with stronger labels. The program sorts labels by peak intensity and hides any "weaker" labels that overlap with (stronger) labels. This is a great way for tidying up the display, whilst still allowing the strongest peaks to remain labelled.
Faster Label Display. Peak labels are now rendered much faster (∼ 30x faster), making it easier to manipulate patterns with many labels.
New Label "Frame" Option. Labels can now be displayed with a rounded rectangle frame.
Pattern Colour Reset. Label colours can be reset to their respective pattern colours, using the new Reset to Pattern button in the Labels group.
Workaround for "Mavericks" Text Bug. Apple has introduced a bug in OS X 10.9 "Mavericks" that affects the display of overbar characters in CrystalDiffract. Despite us reporting this bug to Apple, prior to the release of Mavericks, Apple has been slow to respond and has refused to provide a timescale for fixing this issue. In the meantime, we have devised a workaround, using a different rendering algorithm for "Mavericks".
Peak Tips are now tinted, to make it easier to tell which pattern a given tip is labelling.
CrystalDiffract documents now record the open/closed state of Parameter groups.
Unique pattern names are now applied, when loading new patterns into an existing window.
Invalid thermal ellipsoids are now detected at file import, and a warning dialog displayed.
Fixed a problem with reading mixture groups from a document.
Fixed a possible hang when loading CMTX files with site occupancy or thermal ellipsoid data.
State-of-the-art design. All-new object-oriented design, developed from scratch, and without compromise, using Apple's native "Cocoa" development environment (Objective-C). 64-bit application with multi-processor support, offerning massive speed improvements for intensity calculations. Multi-touch: intuitive zoom, scroll using trackpad. Undo/Redo menu commands. Drag-and-drop patterns between windows. Full-screen mode, including "Spaces" support.
Beautiful new interface. Sleek multi-pane window layout with intuitive multi-structure Patterns List and real-time Parameters List with live adjustments. Search and find reflexions using the integrated search field; double-click listed reflexions to show their peaks. Cursor tool with info display in Legend. Expandable peak tips: highlight reflexions and their properties as you move the mouse. Interactive Ruler: making measurements even easier. High-resolution Loupe: see more without changing the scale. Scattering Factors window, with live visualization and editing. New Preferences window.
Stunning graphics to go. Retina graphics. Copy/export/drag-and-drop graphics from diffraction view or atomic scattering factor graph. Wide choice of line and marker styles for graphs. Control font sizes and styles. New labelling options, including rotation, arrows and positions. New Film display modes: Negative, Positive, Fire, Ice, Rainbow.
Sophisticated simulations. Q-space ( (2π/d) axis option. Logarithmic y-axis option. Separate simulation and axis display options (e.g., simulate time-of-flight diffraction, but plot data as a function of 1/d). Variable peak widths for time-of-flight simulations (resolution function, Δd/d). Wider d-spacing range for default calculations (higher-angle data). Reflexions grouped by symmetry, rather than just d-spacing. Export diffraction profiles for simulated mixtures. Toggle atomic displacement parameters ("thermal ellipsoids") on or off.
Dynamic mixtures. Easy drag-and-drop mixture editing: drag-and-drop patterns into Mixture "folder" groups in the Patterns List. Combine observed & simulated patterns in the same mixture. Visualize multiple mixtures/separates in the same window.
Stand-alone. Integrated crystal editor: create new crystal structures, with full symmetry handling - no other software required. (CrystalDiffract 6 will also simulate diffraction patterns directly from CIF, STRUPLO or CMTX files, in additional to CrystalMaker binary files.) Integrated data editor: create new data files directly within the program (or load data from ASC or XY text files).
Flexible data import/export. Imports Rigaku-Scintag "ASC" diffractometer files (in addition to standard "XY" data files). Imports and exports crystal structure data to and from CIF and CMTX text files (also imports STRUPLO crystal files). Exports sorted reflexions lists, diffraction profiles and Structure Factor tables. Direct visualization link with CrystalMaker: select a pattern in CrystalDiffract, and with a single menu command, visualize its structure in CrystalMaker.
Powerful data handling. X-Value scaling for observed data. Background subtraction for observed data, using intuitive Bézier-curve manipulation. Data smoothing for observed data, using a fast bilinear model.
Mavericks Text Rendering Bug. There is a bug in text rendering on the first public version of OS X 10.9 "Mavericks". This affects the display of overbar characters in CrystalDiffract. We did notify Apple of the bug before the public launch of Mavericks, but it may take some time for them to fix the bug. We're hoping that they will do this promptly, as it probably affects other high-end software. In the meantime, we do have the option of a workaround, although this isn't particularly elegant. We are currently awaiting a response from Apple on timescales.