These notes refer to a legacy product that is no longer supported. Please upgrade to CrystalDiffract 7 for new features, continued update and service.
Cartesian Coordinates Imported from CIF files. CrystalDiffract can now read orthogonal coordinates from a CIF file, as saved with the _atom_site_Cartn_x, _atom_site_Cartn_y and _atom_site_Cartn_z tags.
Note that, as per the official CIF specifications, an orientation matrix must be specified: using the _atom_sites_fract_tran_matrix_ij tags (and optionally a translation vector, saved with the _atom_sites_Cartn_tran_vector_i tag).
In the absence of a transformation matrix, it is impossible to relate any lattice periodicity to the (isolated) collection of orthogonal coordinates supplied: we simply cannot "second guess" the author's intentions here, or any implied axial relationships. If it isn't in the file, it doesn't exist, and structural import is thereby abandoned.
Miscellaneous Changes. This version includes miscellaneous fixes and enhancements.
X-ray wavelength can now be entered to a higher precision (5 decimal places) using the XRD Instrument group.
Observed data sets in descending order of x-value can now be successfully imported.
CIF files containing anisotropic data values in the Bij format (c.f., the more usual Uij format) are now correctly handled.
Miscellaneous Changes. This version includes miscellaneous fixes and enhancements.
CMTX files containing numeric site labels (or labels whose first character begins with a numeral) can now be imported safely.
To avoid potential confusion between peak intensity (height) and integrated intensity (area), various "Intensity" labels have been renamed. For example, the integrated intensity column in the Reflexions list is now labelled as "I(int)". Similarly, the Structure Factors data file uses "I(Integrated)" in place of "Intensity".
Improvements to the diffraction graph's y-axis scaling for very small values. (This corrects a potential - although very-rare - issue in which the program could become bogged down drawing excessive numbers of tickmarks when the minimum and maximum values were almost equal.)
Fixed a crash when clicking on the Recent Files button and the list is empty.
Fixed an issue showing the version in the About dialog.
The Check for Update command is now available when running in "Demo Mode".
Blank Site Label Detection. This version will automatically fix any blank site labels detected during the import of a CMDX document. The crystal editor has also been upgraded to prevent the definition of blank site labels.
Miscellaneous Changes. This version includes miscellaneous fixes and enhancements.
New peak-labelling algorithm to favour indices in the order h > k > l. The changes will be most noticeable for cubic crystals and mean, for example, that 200 would be shown instead of 002. This change brings the software closer into line with teaching practise.
Improved Scattering Factors graphing options in the Scattering Factors window. A new popup "Graph" button provides options to visualize scattering factors as a function of sin θ / λ or reciprocal d-spacing (d*).
Miscellaneous Changes. This version includes miscellaneous fixes and enhancements.
Improved update checking algorithm with more modern design and efficient operation.
Custom atomic scattering factors can now be saved as preferences.
Improved licensing agreement viewer (as accessed via the Licence button in the "About" window. This no longer requires users to explicitly "agree" or "disagree" when merely reviewing the content.
The "About" window now displays the edition (e.g., Student, Education, Standard or Demo) in the titlebar.
The Display Film/Graph and Linear/Log toolbar commands have been renamed, omitting the "Display" prefix.
This version includes additional stability improvements and integrity checks to ensure safe operation.
Faster Profile Generation. CrystalDiffract now uses multi threading to dramatically speed the process of profile calculation.
Improved Lorentzian Peak Profiles. Thanks to the faster peak-profile generation, we are now able to simulate extremely-wide peak "tails" for Lorentzian and Pseudo-Voigt peak profiles. As a result, zooming in to high magnifications should reveal smooth, continuous profiles, without abrupt steps.
Miscellaneous Changes. This version includes an improved crystal editor, higher TEM voltages, plus miscellaneous fixes and enhancements.
Auto-open Patterns List when importing a multi-structure file.
Increased the maximum TEM voltage from 1000 to 9000 keV.
Improved crystal editor: it is now possible to toggle the "On" setting for all selected rows simply by clicking a single checkbox.
Fixed a rare issue with CIF import in which non-standard element symbols (e.g., "Va") were replaced with standard equivalents (e.g., "V"). We now respect the original symbols.
Fixed an issue reading from legacy session files.
This is a minor update which improves the ability to edit parameters in the Inspector: allowing direct editing of entries (via the text fields) that lie outside the slider limits.
CSV Data Import. CrystalDiffract can now import observed diffraction patterns in the CSV ("comma-separated variable") file format. Only the first two columns ("x" and "y" are imported). Files must have the ".csv" file extension.
Miscellaneous Changes. This includes miscellanous enhancements and fixes.
When exporting a crystal structure in CMTX format, the number of site occupants per site is no longer restricted to a maximum of three.
Multi-Pattern Profile Export. If more than one visible diffraction pattern is selected, then exporting a Profile results in data from each pattern being written. A multi-column file is generated, with columns corresponding to:-
x y1 y2 y3 ... yN
where N is the number of selected visible patterns.
Faster Intensity Generation. Calculation of reflexion intensities is faster, particularly for very-high-symmetry structures.
Smarter CIF Import. CrystalDiffract now tries harder to infer site occupancy information from files which omit the (important!) site occupancy symbol data. In these cases, CrystalDiffract uses the site label to try to reconstruct an element symbol (note that this is never going to be 100% reliable, since element symbols can be one- or two-characters in length, so faced with a symbol such as "CA1", which element symbol should be chosen?).
Examples of problem files include any CIFs generated by the NSF-funded Mineralogical Society of America crystal structures database; these files lack unambiguous site occupancy data (and also, in many cases, the authors' original site labels).
CrystalDiffract also now assigns default pattern names for CIF datasets which lack the requisite dataset naming (another issue with the MSA Crystal Structures Database, amongst others).
Improved Space Group Detection. This version includes a new algorithm for detecting space groups offset from their conventional origins. We also include more unconventional space group settings, e.g., for monoclinic space group C 2/c and I 2/c.
Miscellaneous Changes. This version improves "Live Diffraction Mode".
Major performance improvement (300%) for "Live Diffraction Mode" with CrystalMaker 10.8.
During "Live Diffraction Mode", pattern properties (e.g., y-offsets) are now correctly preserved.
"Live Diffraction Mode" Support. This version of CrystalDiffract supports the new powder diffraction functionality introduced in CrystalMaker 10.4. Structural data can now be sent directly from CrystalMaker, in memory, and used to add a pattern to an existing window, or to replace a pattern. The latter method is used in CrystalMaker's "Live Powder Diffraction" mode, in which changes to the crystal structure (in CrystalMaker) are transmitted to CrystalDiffract, so the resulting changes to the diffraction pattern can be observed.
Please note that, CrystalMaker's "Add" and "Replace" commands act on the frontmost window in CrystalDiffract, and it will be the frontmost diffraction pattern that is replaced (this is the pattern at the top of the Patterns List).
Spring-Loaded Sidebars. The Inspector, Patterns List and Reflexions List can now be shown as slide-out panels, which pop back when the mouse is withdrawn. To show the panels, move the mouse towards the appropriate edge of the window. Shortly afterwards, the appropriate sidebar will slide into view, over and above any displayed structure. It will remain visible until the mouse moves outside the sidebar, whereupon the sidebar will slide back out of view.
This is an excellent way of maximizing your screen space - especially in Full Screen mode - where any sidebars are by default hidden.
Miscellaneous Changes. This version includes updates to documentation and improvements to memory management.
The "Positive" film type has been removed. Instead, the program switches between "positive" or "negative", depending on whether or not "Dark Mode" is enabled Similarly, the "Fire" and "Ice" gradients change, using light or dark backgrounds as appropriate.
Significantly-faster text output (several orders of magnitude!) when exporting CIF or CMTX files.
Zero-occupancy "dummy" element symbols (e.g., "Zz") no longer trigger an error alert during diffraction simulation (the alert is now only shown for non-zero occupancies). This allows you to read CrystalMaker files where dummy symbols were used for centroid sites.
Input files with unrecognized space groups no longer cause the program to crash. Instead, the space group symbol is reset to P 1.
In order to maximise screen space, the Patterns List is now hidden, by default. Use the Patterns button in the toolbar to make it visible, as required.
Fixed a bug reading origin offsets from a CMTX file which could make the program unresponsive.
Improved Inspectors. The Format and Parameters Inspectors have been updated to match the design used in CrystalMaker X. Various control groups now display checkboxes at the top level, making adjustments easier - for example, the "Peak Labels" group allows labels to be toggled without having to open up the group.
Improved Structure Export. CrystalDiffract now applies unique site labels when exporting an existing structure in the CIF or CMTX file formats. Unique labels are required for both formats, although the program does not, in itself, require this.
Miscellaneous Changes. This version includes updates to documentation and improvements to memory management.
The User's Guide has been reformatted using the same styles as the CrystalMaker X guide. This should give a more-modern, appearance - and we have taken the opportunity to update numerous screen shots, using Retina-graphics wherever possible.
The "Labels" group in the Format Inspector has been renamed as "Peak Labels", for greater clarity.
Peak highlighting is now only enabled for visible (checked) patterns.
Fixed bug showing the ruler at startup (preferences).
Fixed occasional crash calculating diffraction from CrystalMaker.
Miscellaneous Changes. This version includes minor bug fixes plus documentation updates.
The cursor is not displayed correctly when there are no points.
CIF files with thermal ellipsoid data now load correctly.
Improved error management: a new button has been added to the About dialog to show the crystaldiffract.log file in the Windows File Explorer.
Updated online help with larger text and a cleaner layout.
Minor updates to the Tutorial and User's Guide.
Miscellaneous Changes. This version includes updates to documentation and bug fixes.
Updated User's Guide with new screenshots and textural improvements.
CIF and CrystalMaker text (CMTX) files with thermal ellipsoid data are now loaded correctly.
Mixture proportions and Y-offsets are now correctly applied when loading a CrystalDiffract document.
A crystal structure with large numbers of symmetry operators will now be correctly read from a CrystalDiffract document.
Miscellaneous Changes. This version includes improved window sizing on smaller screens and fixes a problem reading from CrystalMaker text files (".cmtx").
When opening a new window on a smaller screen, such as a Microsoft Surface Pro, the window is sized to fill more of the available space. (On larger screens, windows are sized to 50% of the available screen width and height.)
Fixed a bug reading from CrystalMaker text files ("CMTX") which caused incorrect diffraction patterns to be generated in some cases. (Please note: this issue involved only CMTX files; diffraction from CIF, CMDF or CMDX files was not affected.)
Fixed an issue with some stepper controls in the Inspector's Plot and Text disclosure groups.
Works with CrystalMaker X. This version of CrystalDiffract is designed to work with CrystalMaker X, including the direct sharing of structural data from CrystalMaker, via that program's Calculate > Diffraction Pattern submenu.
CMDX Document Support. CrystalDiffract 6.7 can read from the new CMDX file format used by CrystalMaker X (which acts as a multi-structure container format).
Miscellaneous Changes. This version includes updates to documentation and bug fixes.
Streamlined User's Guide: the Tutorial chapter has been removed (it is available via a dedicated command on the Help menu), thereby making it easier to browse through the rest of the User's Guide as a reference manual.
Updated Online Help, including formatting enhancements for more effective display on Windows.
Fixed an issue which could cause the program to crash when reading an input file with a full set of general equivalent positions plus lattice type.
Fixed a problem reading observed data in exponential notation.
Fixed a problem interpreting site occupancies when the crystal structure is edited in the program.
Improved Online Help When running the software on Windows 10, a security alert no longer appears for any of the online help pages.
Miscellaneous Changes. This includes minor fixes and performance enhancements.
Fixed a potential issue with turning off the "maximum" number of reflexions in the Reflexions Limits sheet.
Reading CMTX files with saved origin shifts no longer causes a freeze.
The Ruler overlay's vertical horizontal cursor now functions correctly.
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.
Improved Modal Dialogs All modal dialogs now include titlebars with close boxes. These are now moveable, and have a more-familiar Windows appearance.
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.
The Preferences, Crystal Editor and Data Editor windows now work better on lower-resolution displays.
The Patterns List now correctly truncates long pattern names.
Symmetry data (general equivalent positions) presented using upper-case characters, are now read correctly from CIF files.
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.
Old CrystalDiffract session files can once again be read correctly.
Miscellaneous Improvements. This version includes miscellaneous improvements relating to spacegroup recognition, loading of thermal ellipsoids and reading/writing of session files.
Session files can now be read correctly by the Mac version (if you have any session files generated by CrystalDiffract 6.6 for Windows, we recommend that you re-save them, to ensure future compatibility).
Spacegroups are now correctly detected from input data.
Editing of crystal structures with thermal ellipsoid data now works correctly.
Drag-and-Drop Between Windows. Diffraction patterns can now be dragged-and-dropped from one window to another. Simply select one or more patterns from the Patterns List, and drag into a second CrystalDiffract window.
Miscellaneous Changes. This version includes fixes for dual-wavelength display, the Scroller View and text formatting for observed data.
An issue with dual-wavelength radiation has now been fixed.
The Scroller View is now updated correctly and more frequently.
Observed data can be loaded from any plain-text file, regardless of the line-ending format (e.g., Mac, Unix or Windows).
Improved Preferences Panel. The Preferences panel has been redesigned to offer a clearer indication of which tab is active. An issue with resizing on low-resolution screens has also been addressed.
New File Associations Panel. A new panel has been added which allows users to specify which file types should be automatically opened by CrystalDiffract. The panel can be accessed via a new Edit > File Associations command.
Miscellaneous Changes. This version includes some miscellaneous changes relating to installation. This version also incorporates a series of minor updates made since the previous version's release, which addressed some licence-code verification errors.
The licensing dialog will no longer treat a blank "Institution" as an error (although we still recommend that you enter your full details).
If you have a Department or Campus Site Licence, you now have the option of installing the software remotely, via a command-line script. We have also added remote licensing - again, this applies only to site licences. Personal and Group licence holders must install the software directly.
All New! CrystalDiffract 6.6 has been entirely rewritten, from scratch, for this release, using the very-latest Microsoft .NET frameworks for optimum performance and a seamless user experience.
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 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.
Miscellaneous Changes.
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.
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.
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.
Miscellaneous Changes.
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.
Modifying a child of a mixture pattern now correctly updates the mixture pattern as well.
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.)
Miscellaneous Changes. This version includes auto-scaling of observed patterns, improved peak tips, and addresses issues with drag-and-drop and changing the simulation type.
Observed patterns are now automatically scaled when loaded into a window with one or more pre-existing crystal patterns. The intention is to make it easier to compare observed datasets with simulated patterns (which may use a very-different intensity scale). This now brings the Windows version into line with the Mac version.
Improved peak tip design, which expands or contracts, depending on content.
Fixed a rare issue with drag-and-drop, which caused the program to close itself.
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.
This version includes improved behaviour for the "Delta" peak function and minor bug fixes.
This version includes higher-resolution profile export and preference saving.
This version includes miscellaneous bug fixes affecting printing and import of text structure files.
This version includes important bug fixes and compatibility enhancements and is recommended for all users.
New Interface. CrystalDiffract 6.5 features a new, brighter user interface with colour toolbar icons for improved clarity, plus improved Structures and Reflexions Lists. 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.
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 (WMF) 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.
Loupe. We have added a Loupe tool to the Windows version, with a choice of Circular or Square variants. Both designs give a live preview when they are dragged using their their frames or their bottom right-hand corners.
The Loupe also features a 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.
Miscellaneous Changes. This version includes miscellaneous bug fixes.
Easy control over fonts and sizes. Following popular request, CrystalDiffract for Windows now includes a new Edit > Fonts command, allowing you to change the font used for labelling your diffraction patterns.
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 workaround for File dialogs on Windows XP, plus improvements to reflexion generation for high-symmetry structures.
Workaround for 64-bit shell extensions issue. Earlier versions of CrystallDiffract 6 for Windows had intermittent issues running on certain 64-bit systems, caused by third-party shell extensions written in the Microsoft Dot-Net framework. This version of CrystalDiffract uses a workaround to allow it to coexist with such extensions.
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.
Rigaku-Scintag ASC Support. CrystalDiffract for Windows now supports the Rigaku-Scintag "ASC" diffractometer format.
Miscellaneous Changes. This version includes updates to the User's Guide and Tutorial, a new Ruler contextual menu, and improvements to simulated films.
Improved Help Viewer. The Help Viewer has revised JavaScript code to improve backwards-compatibility for older versions of Internet Explorer (to version 9). The "back" and "forwards" buttons now function correctly on older systems. We have also changed the behaviour of the view, so that it no longer saves the last-visited page, and instead resets to the home page whenever it is closed and re-opened.
Miscellaneous Changes. This version includes updates to the User's Guide and Tutorial, a new Ruler contextual menu, and improvements to simulated films.
Scattering Factors Graph. The Scattering Factors palette window now displays the selected factors in a graph in the upper half of the window. A splitter can be used to adjust the relative sizes of the graph and the data list view. The graph can be exported or copied to the clipboard using the contextual (right-click) menu.
File Compatibility. Fixed a problem which prevented reading of binary files created by CrystalMaker for Windows.
State-of-the-art design. 64-bit application with multi-processor support, offerning massive speed improvements for intensity calculations. Multi-touch: intuitive zoom, scroll using trackpad. Drag-and-drop patterns between windows.
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. Scattering Factors window with easy editing. New Preferences window.
Stunning graphics to go. 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.