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CrystalMaker

CrystalMaker® for Windows: Version History

Version 1.4.5

Released: 28 August 2007

  1. Improved File Import: A problem in which identity symmetry operators were not being added as needed when importing CCL and SHELX files has been fixed.

  2. Editing Coordinates for Selected Atoms: Relative orthogonal offsets entered in the Edit Selection Coordinates dialog (Selection > Atoms > Edit Coordinates) are now applied correctly to multiple selected atoms.

  3. Miscellaneous Improvements:
    • Inadvertantly double-clicking the Symmetry Browser's expansion button no longer causes the browser window to expand abnormally.
    • Polyhedra are now tracked properly when placing one molecule into another via the File > Place Molecule command.
    • All cursor hot spots are now at their correct locations.

Version 1.4.4

Released: 2 July 2007

  1. Robust File Type/Handling: Double-clicking on CrystalMaker documents now works even for the Demo version or if the user licensing information has not yet been entered. The titles of Graphics windows are now displayed using the full title (rather than Windows short-form file names).

    File types for all Windows-based CrystalMaker products are now properly registered on Vista. Uninstalling an updated release will now properly deregister the application's file types.

  2. More Tolerant Import of Rogue PDB Files. It has come to our attention that a number of third-party programs provide "PDB" output in a format that violates the published file specification. Sadly, this is becoming an increasing problem and the internet is now littered with "rogue" data files.

    Recently, we detected some so-called "PDB" files, generated by a third-party program (which will remain nameless), and which could cause CrystalMaker to hang or crash. As a service to our users, we have introduced more flexibility into the file import procedure to accommodate these rogue files.

    We would strongly encourage users to put pressure on third-party application developers and/or database vendors to ensure that published standards are adhered to!

  3. Improved Printing Behaviour. A problem which caused the occasional generation of blank pages during printing has been resolved.

  4. Faster Vista Performance. Caching of history events, and consequently the responsiveness of the application when manipulating structures on Windows Vista, has been significantly improved.

  5. Interface Changes. This release includes some minor interface changes, designed to make the program more responsive and easier to use:

    • Clicking within a pop-up menu button to dismiss the menu no longer causes the menu to reappear.
    • The hotspot in the Annotation cursor is now just below the centre of the cursor, as it should be.
    • The Copy and Export Graphics dialogs now accept real-valued dimensions and properly maintain the aspect ratio of the image. Also, warning triangle icons now appear when values are out of range.
    • Settings are now properly recorded when the Save button is clicked in the Model Options and Rendering Options dialogs, and default values are now properly loaded.
    • The Save button in the Edit Elements window is now enabled after importing a new element table.
    • The buttons in the Video palette are now enabled or disabled correctly. Also, the first frame of the movie now gets recorded as it should.
    • When searching for bond information from a particular site, Transform > List Bonds now generates bond information for the correct site.

Version 1.4.3

Released: 1 May 2007

  1. Custom Bond Styles for Multiple Selections. When attempting to set bond styles using the Selection > Bonds > Style command, the check for bonded atoms is now more accurate. Also, an alert is displayed if none of the selected atoms are bonded.

  2. Improved File Handling:
    • QuickTime movies can now be saved to files whose paths contain non-Roman (e.g., Japanese) characters.
    • When opening any CrystalMaker binary file, regardless of version, a thumbnail tile now always appears in the Files pane of the Overview window.
    • Failure to open a file no longer causes the frontmost Graphics window to be closed.
    • The most-recently-visited folder is now properly retained when opening or saving files.
    • Old-style CrystalMaker files (from Mac versions 2-6) are read and interpreted more reliably.

  3. Revised Auto Rotation. Auto-rotation whilst only one Graphics window is open no longer blanks out the Ruler and palette windows. Spurious undo levels ("History" thumbnails) are no longer generated.

    Starting a structure auto-rotating using the mouse (i.e., dragging the structure with the Alt key down) and then opening a new Graphics window no longer causes a crash.

  4. Additional Enhancements and Fixes:
    • The title of the Graphics window remains unchanged when an Undo is performed.
    • The frontmost Graphics pane now receives the focus after a new rotation angle is selected from the Tools palette, allowing for immediate use of keyboard rotation shortcuts.
    • The History pane now automatically scrolls to the top whenever a new history event is recorded. Also, the scroll bar thumb no longer jumps during drags.
    • A problem which caused preferences to be reset when updating from certain older versions of CrystalMaker has been corrected.
    • Spacegroup strings in the Edit Crystal and Symmetry Options dialogs are now properly updated when switching to and from Customise mode.
    • The Spacegroup text box in the Symmetry Options dialog no longer loses focus during editing.
    • Clicking in slider bars (i.e., outside a slider thumb) now updates the slider control and any associated controls properly.
    • The View Direction pop-up menu no longer shows spurious characters.
    • The Help menu items in the pop-up menus for the Atom Info and Overview windows now work properly.

Version 1.4.2

Released: 14 March 2007

  1. New User's Guide. The full-feature version of CrystalMaker now ships with a new, 6th Edition of the CrystalMaker User's Guide. The new edition features many new diagrams and numerous changes to the text. The layout is now much clearer and easier to read on screen, as well as in print.

    Users upgrading CrystalMaker can download the latest edition of the User's Guide from our website:

    http://www.crystalmaker.com/support/docs.html

    We have also updated the Demo User's Guide, and this is now available from the Help menu when running CrystalMaker Demo.

  2. 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, ensure that you log out of one computer before logging onto another. Also, ensure that the same version of CrystalMaker has been installed on all computers to which you log on, and that they are all running the same version of Windows. Failure to follow this advice could lead to corruption of your profile or Registry data.

    Also note that installation of the CrystalMaker Structures Library and Examples folders 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.

  3. More Rigorous Auto-Bonding for Crystals. A rare issue with certain bonds not being generated during automatic bonding (e.g., when using the Transform > Generate Bonds Now command) has been resolved. The problem occurred for crystal structures which contained varying bond lengths for a particular element pair combination, and where the longer bonds also straddled the unit cell boundary.

  4. Other Improvements:
    • Elbow joints in stick plots are now plotted using the correct colours.
    • Chem3D files containing atom labels of more than one character are again read properly.

Version 1.4.1

Released: 22 February 2007

  1. Ready for Vista! CrystalMaker for Windows has been upgraded for full compatibility with Windows Vista. (CrystalMaker now requires a minimum of Windows XP with Service Pack 2.)

  2. Formula and Density Calculations. A new menu command (Transform > Calculate Formula & Density) allows you to display the calculated formula for any displayed structure. If the structure is a crystal, the calculated density is also shown, printed in the Output window.

    When reading SHELX files, the chemical formula is now calculated and written to the Output window correctly.

  3. Automatic Removal of Duplicate Crystal Sites. Some input files - most especially those in the CIF format - mistakenly list the entire contents of the unit cell, instead of just the asymmetric unit. This does not stop CrystalMaker from plotting the structure, but symmetry operations result in superimposed atoms which can cause errors in the polyhedral face generation.

    Given that a number of incorrectly-specified CIF files are now in circulation (e.g., via the Cambridge Structures Database), CrystalMaker now has to take special precautions when reading what is purported to be the "asymmetric unit" of a crystal. Symmetry operations are now used at an earlier stage, to purge redundant sites.

  4. Stickier Palettes. Palette window edges will "stick" to the Main Frame window edges and to each other during resizing as well as moving. Also, stickiness can be disabled by holding down the Shift key while moving or resizing.

  5. 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. Also, the item in the sorting column no longer vanishes if the item your editing is not in the sorting column.

  6. Combined Installer. The CrystalMaker for Windows CD-ROM now automatically launches a single installer that gives you the option to install not only CrystalMaker but also CrystalDiffract and SingleCrystal. If you have purchased licences for these products, you can unlock them; otherwise, they will run in Demo mode.

  7. Further Enhancements:
    • Stick bonds are now more accurately rendered, for both Polyhedral and Stick model types. Stick bond radii are sized relative to the smallest sphere in a structure, whether visible or not. Users can control the relative bond radius in the Bonds pane of the Model Options window.
    • The Bonds pane of Model Options dialog has been adjusted for easier reading.
    • Font settings can now be applied to selected text which contains multiple styles in the Notes pane or Output window.
    • GaAs and TiN structures have been added to the Crystal Structures Library.
    • 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 Start button in the Auto Rotate dialog is now disabled unless at least one rotation increment checkbox is checked.
    • Default bond settings are now written to CrystalMaker binary files.

  8. Other Improvements:
    • The Edit Crystal dialog now properly resets its existing origin offsets when a new spacegroup is obtained from the Symmetry Browser, and also now respects the selection of a trigonal system with an R lattice parameter.
    • If the Main Frame window is resized while the Graphics window is maximised, the Graphics pane is now properly updated; the structure is replotted, and moving palette windows across the face of the Graphics window no longer leaves trails.
    • Auto-rotation while the Atoms pane of the Model Options window is open no longer causes a crash or excessive flickering in the Model and Rendering Options windows.
    • Reading certain invalid data no longer causes a crash during polyhedral generation.
    • Selecting a colour in the Font dialog in the Annotation palette’s Textbox or Scale Bar panes now sets the colour button correctly.
    • CrystalMaker now handles cases in which a file fails to open more robustly.
    • Annotation text, lines, and scale bars are now drawn in greyscale when plotting in red/blue stereo mode.
    • When setting an element colour in the Atom Info palette in Group by Element mode, the colour buttons for the sites belonging to that element are now properly coloured.
    • A spurious History event is no longer generated when Window > Reset Palettes is selected.

Version 1.4.0

Released: 11 December 2006

  1. Sticky palettes. Palette windows, such as the Tools palette or the Atom Info window, now ‘stick’ to each other and to the inside of the Main Frame window or the edges of your primary display. Gently drag the palette window near to the edge of one of these, and it will lightly click into place.

  2. Nondestructive Edit Bonding. Modifying bonds in the Edit Bonding dialog no longer causes a complete regeneration of the structure; other than changes to the bonds, the structure remains essentially as originally plotted.

    Note also that the Edit Bonding dialog can now be resized vertically, and that coordination information is displayed in a more aesthetic manner.

  3. More flexible polyhedral model options. The Polyhedral model type now allows more flexibility in the combination of model elements used. ‘Stick’ and ‘ball-and-stick’ styles can now be combined, with the program generating atom spheres or ‘ball-joint’ atoms as required.

  4. Quieter automatic updating. If the automatic update check fails because CrystalMaker is running on a computer that does not have a connection to the Internet, the application will now only warn you once, rather than every time you launch it.

  5. 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 Edit Structure, Edit Bonding, Model Options, Rendering Options, Export Graphics, Copy Graphics, and Symmetry Options dialogs, for easy access to the relevant online Help sections.

    Also, note that online Help files can now be opened even if the default browser is not Internet Explorer.

  6. Multibyte file path support. CrystalMaker now properly supports the reading and writing of text files on systems such as Japanese in which file paths can have multi-byte characters.

  7. Fix for Edit Crystal spacegroups issue. The Edit Crystal dialog now really correctly identifies and applies the spacegroup origin choice to the structure as expected.

    A few other fixes for the Edit Crystal dialog have also been added:

    • Lattice parameters are now properly constrained during editing, according to the current spacegroup, and if constraints are enabled.
    • Axis lengths can now be entered as fractions.
    • Extraneous zeroes are now trimmed from the lattice parameters.
    • The axis columns in the list are again properly labelled.

  8. Correct rendering of over-size thermal ellipsoids. Over-size thermal ellipsoids that extend beyond the unit cell boundaries are are no longer shown flattened.

  9. Improved polyhedron handling:
    • Thermal ellipsoid data are now handled properly when the Selection > Make Polyhedron command is used.
    • When plotting in polyhedral mode, atoms plotted within polyhedra are now drawn at the correct size.
    • A crash which occurred when generating polyhedra for certain types of structures no longer occurs.

  10. Enhancements to the Model and Rendering Options dialogs:
    • A Save button has been added to the Model Options and Rendering Options dialogs. Clicking this button will save as defaults the settings of the currently active pane.
    • Hitting the Enter or Return key in the any pane of the Rendering or Model Options dialogs now applies the changes for that pane. The same is true for the Plot Range and Calculate Angle windows.
    • Labels in the preview image of Label pane of the Model Options dialog are now visible even if the background is dark.
    • The background picture preview in the Background pane now displays the correct dimensions for the image.
    • All of the panes in these dialogs are now updated properly when relevant changes are made to the current plot.

  11. Updated CrystalMaker Text/Struplo file handling:
    • General equivalent positions are now used to define the spacegroup, rather than simply writing the spacegroup symbol.
    • Comments describing the various data tags are now included, making the files easier to read.
    • Bij thermal ellipsoid parameters are now properly recorded.
    • Atoms with duplicated styles and element symbols are no longer saved.
    • When importing a text file, the surface rendering parameters are now recognised.

  12. Other improvements:
    • Performing Transform > Optimise Range > Show Molecular Cell or Repair Molecular Fragments on structures containing a mix of isolated molecular units and fully-interconnected units no longer results in an empty structure.
    • Changing the model type now updates the Atom Info’s atom icons. Also, changing the colour of a site in the Atom Info window now updates the atom icon immediately.
    • Simple line bonds (including dashed and dotted lines), used in stick and wire-frame structures, are thinner now, and the joints in stick plots are smoother. Also, if the bond length in a wire-frame structure is 0, a single pixel of the appropriate colour is drawn at the bond location.
    • Shift-clicking using the Add/Delete Bonds tool now updates the coordination information in the Atom Info window.
    • The Edit Elements palette can now be made smaller rather than only larger.
    • The GEP list in the Symmetry Options dialog can now be scrolled whether or not the Customise button has been pressed.
    • PDB file input adheres more rigorously to the file format specifications.
    • The Taskbar is now automatically hidden when entering full-screen mode, and restored upon exit.
    • If invalid data are entered into a numeric edit text box, only one warning alert is generated, and the previous value is now correctly restored.
    • Notes text is now properly exported to non-CrystalMaker file formats where appropriate.
    • The Notes pane and Output window now allow selection of less than an entire word at a time.
    • Tool tips for buttons in Overview window have been added.
    • Several dialogs and windows have been adjusted, the appearance of pop-up menu buttons has been improved, and text in general now appears smoother on LCD monitors.

Version 1.3.7

Released: 16 October 2006

  1. Fix for Edit Crystal Spacegroups. When editing spacegroup information in the Edit Crystal dialog, changes are once again applied to the structure as expected.

  2. Cleaner Symmetry Browser. The Symmetry Browser has been made leaner, and antialiased text is now used in all of the list boxes.

  3. Less Desktop Flicker. Changes have been made to the Atom Info window that prevent the Desktop from flickering when the list of sites is redrawn.

Version 1.3.6

Released: 6 October 2006

  1. Thermal Ellipsoids Resized. A problem with thermal ellipsoids being plotted too small has now been resolved. Earlier versions of the program incorrectly took the square root of the probability factor, resulting in ellipsoids that were approximately 20% too small, although the relative sizes and orientations were correct. CrystalMaker now plots the ellipsoids at their correct absolute sizes, so the output should be consistent with images created by other software such as ORTEP. Ellipsoid data loaded from files created by earlier versions of CrystalMaker will be automatically updated; please remember to re-save any affected files.

  2. Improved Ellipsoid Generation. Numerous improvements have been made to other aspects of thermal ellipsoid plotting, with much faster and more reliable calculation of ellipsoid axes and the boundary ellipse plus improved label positioning.

  3. Thermal Ellipsoid Error Checking & Recovery. Even a cursory inspection of published structure reports yields many instances of unplottable temperature factors. CrystalMaker now performs robust error detection and recovery: ellipsoids with invalid Uij or Bij tensors are now replaced by isotropic temperature factors, with warning messages, listing the offending sites, printed in the Output Window.

  4. Selectable Auto-Bond Generation. In cases in which automatic generation of bonds for imported data would be inconvenient or unnecessary, you can now toggle the Transform > Generate Bonds at File Import menu item, which will alternately enable or disable this feature. To force the calculation of bond data at any time, choose: Transform > Generate Bonds Now.

  5. Drag-and-Drop to Notes Pane. CrystalMaker now supports the dropping of text files (including rich text format (RTF) files) to the Notes pane. The contents of the dropped file replace the existing Notes content.

  6. Other Enhancements.
    • CrystalMaker recognises the nonstandard ‘S’ and ‘Z’ suffices when reading data from ICSD or other data files.
    • Structures plotted in Stick mode are now drawn with vertex and centroid atoms.
    • The general equivalent position components displayed in the Customise section of the Symmetry Options dialog can now be sorted. Also, the GEP list is now drawn correctly when the Customise button is not clicked.
    • The Copy and Export Graphics dialogs now display fractional values for physical units (inches, centimetres, millimetres).

  7. Various Fixes. A number of issues have been addressed in this release:
    • Atom labels are now drawn at the correct size when exporting or copying graphics with dimensions different to the Graphics pane.
    • The handling of the origin choice in the Symmetry Browser, Edit Crystal, and Symmetry Options dialogs has been improved. Also, the Customise option in the Symmetry Options dialog now selects the correct lattice type by default and the correct list of GEPs.
    • The Atom Info pane now updates correctly if the list contents change while the list is partially or wholly scrolled down.
    • On-screen editing indicators for annotations (text box handles, etc.) no longer appear in printed output or in copyied or exported images.
    • Graphics window and structure rendering settings are no longer reset when the OK button is clicked in Edit Structure dialog.
    • Resizing the Graphics window no longer creates an extraneous entry in the History pane.
    • The Symmetry Options dialog now maintains correct values for the offsets when first opened.
    • The Files pane now properly displays the caption for a thumbnail whose associated file has no extension.

Version 1.3.5

Released: 9 August 2006

  1. Fixes to file import and export. Several issues related to importing and exporting of text files have been addressed. If you have problems reading files exported from version 1.3.4, you can load the original data into version 1.3.5 and re-export the data.
    • CrystalMaker for Windows 1.3.4 generated invalid text when exporting certain types of text files; this has been corrected.
    • Rich text from the Notes pane is now saved correctly in CrystalMaker binary files.
    • When exporting a Web page, text from the Notes pane no longer has the spaces stripped from it.
    • The File > Export > CIF menu item is now properly disabled if the structure is a molecule.

  2. Updates to the Edit Elements window and Annotation palette.
    • A crash that occurred when importing Element Tables using the Edit Elements window has been fixed.
    • Selecting a new anchor point from the pop-up menu in the Text Box pane of the Annotation palette now enables the Apply button.
    • The layouts of the Edit Elements window and the Annotation palette have been tightened up, making them easier to use.

  3. ‘Cache’-free windows. When saving structures created using File > New Window with this View or through the History or Views panes, the default file name is now based on the window title, not on the cache file from which the structure was loaded, and extraneous Files pane thumbnails are no longer created.

  4. In focus. Commands which apply to only one component of the Graphics window now function properly even if that component does not have the focus. This means that, if you have the Notes pane open, you are less likely to have to explicitly click in the Graphics pane in order to apply a menu command to a structure. Edit menu commands, which apply equally to both panes, may require that you set the focus directly by clicking on the desired pane.

  5. Other interface improvements.
    • Window > Show/Hide All Grids now works properly.
    • The Edit > Clear, Copy, and Cut menu items are now enabled only if text is selected in the Notes pane.
    • The splitter bar between the Graphics and Notes panes no longer creeps to the left as you click on it.
    • The movie size display in the Video Palette display when recording QTVR movies is more legible.
    • When tabbing between editable items in a list (e.g., in the Edit Elements window), only text items are now selected.

Version 1.3.4

Released: 17 July 2006

  1. Improved polyhedron calculations. The Make Polyhedron command now uses an improved polyhedral generation algorithm for structures where some atoms were slightly out-of-plane; polyhedra generated from such atoms now appear planar. Also, when creating a polyhedron from a set of selected atoms, all bonds related by crystal symmetry are generated, rather than just the parallel bonds. Finally, if duplicate atoms are found in your structure, CrystalMaker now reports the atom’s site label and atom number.

  2. Transparent copies. Edit > Copy Graphics no longer creates bitmaps with blue backgrounds if transparent backgrounds are enabled; in applications that support bitmaps with transparency, the background will now be transparent when the image is pasted from the clipboard. (Note that images with transparent backgrounds can, as before, be saved to disc using File > Export > Graphics; PNG format seems to support transparency best.)

  3. Symmetry Browser enhancements. A number of changes have been made to the Symmetry Browser, which is displayed when you click on the Browse button in the Edit Crystal dialog:
    • In cases in which a spacegroup may have an origin offset, you can now specify which origin to use when typing the spacegroup: simply append ‘[origin 1]’ (offset) or ‘[origin 2]’ (centre of symmetry) to the spacegroup symbol (these can be abbreviated to ‘[1]’ and ‘[2]’ if you’re in a hurry!).
    • The text in the Find Spacegroup box is no longer modified as you type; this allows you to enter your text more easily. The text is parsed, however, and the browser will attempt to find the spacegroup that most closely matches what you have typed so far. Pressing Enter or Return will now cause the browser to update the text with the closest matching international spacegroup symbol; to close the dialog, press the Done button, or click the cancel box in the title bar to cancel it.
    • Schönflies symbols typed into the Find Spacegroup box are now interpreted correctly.
    • The spacegroups list no longer loses the selection when the user clicks on an item after typing a spacegroup into the Find Spacegroup box.
    • The appearance of the spacegroups list at the top of the browser window has been improved.

  4. Redo. The Edit > Redo command has been added. Pressing Ctrl+Y will now restore the previous state after an Undo (Ctrl+Z); you can toggle quickly between two successive views by alternately pressing Ctrl+Z and Ctrl+Y. As multiple undo was supported before, now multiple redo is supported as well, and you can continue to use the History pane of the Overview palette to select arbitrary events in your history.

  5. Film that epic. Some memory leaks were plugged, improving support for generating QuickTime movies from large numbers of files, and there should now be no limit (other than memory and disc space) to the number of files or structures which can be recorded in a single movie. You may, however, still encounter problems when recording large movies; for information about this, see Recording Large Movies in the CrystalMaker Advice Centre.

  6. More Installer updates. The Installer now allows you to select from Typical, Full, or 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 CrystalMaker in the default location, the Update Installer will take care of moving your application and sample files to the new folder structure.

  7. Other interface improvements.
    • If a molecule structure is being displayed, the button at the top of the Tools palette now displays the correct icon. (Never noticed that button? Try clicking it.).
    • Fixed a problem in which unit cell axes were being mislabelled if the unit cell origin was not at (0,0,0).
    • A history event is now always recorded when opening a file.
    • When selecting files from the History or View pane, the original title of the document remains unchanged (i.e., you no longer see names like ‘cache6’).
    • Graphics windows no longer display file extensions in their titles.
    • Atoms and Bonds panes in Model Options dialog are now updated properly when the number of items is too great to fit in the list.
    • Window > Show/Hide Rulers now works properly when multiple windows are open and have different ruler visibility: the state of the ruler will be the same in all of the windows.
    • Exported Element Table text files no longer truncate the element symbol.

Version 1.3.3

Released: 27 June 2006

  1. Improved atom rendering. Atom rendering speed for non-depth-fading, non-perspective views has doubled, and rendering speed has been significantly improved for random-fill atom and cloud styles. Atom appearance at all sizes has been improved.

  2. New menu design. CrystalMaker now uses new, XP/Office-style menus for all main and pop-up menus.

  3. Multiple files and datasets. Multiple files can now be opened by simply dragging them to the application icon or into the main application window (you will be warned before opening a large number of files). Also, support for reading of multiple datasets in an input file has been restored, and support has been added for reading multiple datasets (delimited by MODEL/ENDMDL tags) from PDB files.

  4. Simpler auto-scale setting. The Transform > Auto-Set Scale and Fix Scale settings are now applied separately to each Graphics window. Different windows can have auto-scaling enabled or disabled, and switching between them preserves their states. A separate, long-standing issue with auto-scaling has also been fixed: If a structure has just been read, and the Plot Range is changed or auto-scale activated (using the menu item or the Tools palette button), the model no longer shrinks to a smaller size before being reset to the correct size.

  5. Improved CIF support:
    • When reading CIF files, any sites with one or more coordinates set to full stops (‘.’) will be deleted from the final structure; a warning is displayed in the Output Window.
    • When exporting CIF data, any origin offset will be applied directly to the atom coordinates and saved.
    • Any spaces in ‘data’ tags are now replaced with underscores before export (e.g., ‘data_my_structure_data‘).

  6. Easier movie-making. When making QuickTime movies, you can now open multiple files into the same Graphics window using the File > Open dialog. The contents of the files will be recorded into the movie in the order in which the files are received, which is the order in which they are sorted in the Open dialog. Also, you can now start recording a QuickTime movie immediately after launching the application; you no longer need to open an initial file before the Video Recorder palette will become active.

  7. Improved editing dialogs. A number of changes have been made to the Edit Crystal, Edit Molecule, Edit Bonding, and Edit Elements dialogs:
    • The Edit Crystal and Edit Molecule dialogs are now vertically resizable.
    • When a new row is added, it will be highlighted, and, where possible, an edit session will be started on the first editable item.
    • Rows are renumbered when other rows are removed. If the list is sorted in descending order by row number, new rows will be inserted at the top of the list.
    • While editing an item in a list, clicking in or dragging any column header will now stop any item edit session and deselect any selected items.

  8. Smaller spool files. The size of spool files generated during printing has been significantly reduced.

  9. Move those palettes. If you have several palette windows open, holding the Shift key down while moving the main application window will move the palette windows as well. As always, any palette windows that lie within the border of the main application window will automatically be moved with it. Try it!

  10. Background colours. You can now set the background colour of the Notes pane or the Output window. Right-click in either and select the Background Colour item in the menu.

  11. Other interface enhancements:
    • The Atom Info palette window now updates its atom icons immediately when the style is changed via the Model Options dialog or the Model menu, or if the Edit Elements window is used to change the colours or radii of atoms.
    • The Atoms pane in the Model Options dialog now updates itself properly after Selection > Make Polyhedron is performed.
    • Typing the spacegroup number into the Symmetry Browser's Find Spacegroup box now updates the currently selected spacegroup. Also, the Symmetry Browser uses a simpler disclosure triangle button.
    • The Notes pane now hides itself if the splitter bar is moved sufficiently far to the right.
    • Divider lines are now drawn between items in the Atoms and Bonds panes of the Model Options dialog. The Default item in the Bonds pane now has a grey background.
    • The Live Update option in the Plot Range dialog and the Transparent Background and Output Resolution settings in the Copy/Export Graphics dialogs are now retained when the application quits.

  12. Other fixes:
    • When slicing a polyhedral structure and hiding the selected atoms, the atoms now stay hidden if the model type is changed to ball and stick.
    • Edit > Copy Graphics now places a usable image in the Clipboard even if the monitor is not in 32-bit mode.
    • When importing non-CrystalMaker files, the initial orientation of the structure now matches that used by CrystalMaker for Mac.
    • The File > Page Setup menu item is now enabled.
    • The Update notification alert now displays the correct version number.
    • A repeating button action (e.g., zooming in by holding down the Zoom button in the Tools palette) will no longer continue if an alert appears while the button is depressed.
    • Corrected calculation so that the initial unit cell is much more likely to be in the expected location.
    • Changing the appearance of selected text in the Notes pane or Output window no longer changes the default font settings.
    • Several memory leaks were plugged.

Version 1.3.2

Released: 18 May 2006

  1. Faster rendering. Rendering of selected atoms has been sped up by a factor of 10, so selecting large numbers of atoms is much faster now. Photorealistic bonds are now rendered up to 3 times faster. Auto-rotation now respects the setting of Rendering > Fast Rotation Mode, and runs much faster. Structures are no longer replotted when the Main Frame window is resized or moved.

  2. Fix for Edit Bonding. In the Edit Bonding dialog, the Auto-set bond range checkbox remains selected when a new From/To bond is selected. Also, bond distances are automatically recalculated when the checkbox is checked.

  3. More Powerful SHELX Import. CrystalMaker can now read site occupancies from SHELX data files: the unconventional "site occupany factor" notation, as used by SHELX (which includes values greater than ten in some cases!) is decoded to give a conventional occupancy in the range 0-1. Please note that CrystalMaker does not attempt to handle negative occupancy values, which are tied to specific refinement cases.

  4. Site sorting. The Atom Info window now sorts site labels containing digits in the same way as the Windows XP Explorer, so that digits in the label string are treated as numeric values. For example, the sites 'C1', 'C10', and 'C2' are now listed in the order 'C1', 'C2', 'C10'.

  5. Program Stability. An occasional crash which occurred while using the Add/Delete Bond tool to delete bonds in certain structures no longer occurs. A possible hang while checking for update if no Internet connection is available has been fixed. The File > Place Molecule command now works correctly and the Plot Range window now disables the atom count display for molecules. An occasional freeze on initial startup after installation due to problems with cache handling no longer occurs.

  6. Interface improvements. The program interface continues to evolve, with improvements to the File > Export submenu, the Video Recorder palette, and a more streamlined plot range window. Other changes include:

    • The Annotation window can now be closed even if the Empty Selection pane is displayed.
    • The Main Frame window size is now remembered properly.
    • Dragging and dropping a CrystalMaker file onto the application will now open the file as expected.
    • A problem with auto-scaling, which could occur when opening multiple windows and which resulted in very tiny plots, has been fixed.
    • The Selection > Centre on Selection command is now enabled even if only 1 atom is selected. Note that the Calculate Centroid command is enabled only if 2 or more atoms are selected.
    • Selecting the Other... item from the rotation angle pop-up menu in the Tools palette will now display the Rotation Angle dialog as it should.
    • Menus are again correctly displayed when loading files of different types.
    • The Plot Range window's Live Update feature now respects the auto-scale setting.
    • The view direction is no longer changed when a cluster is defined using the Transform > Define Cluster command.
    • Smooth surfaces are no longer drawn in colour in the Greyscale rendering mode.
    • Shadows for text annotation boxes are now translucent rather than solid black.
    • The drop-shadow for the Info tag (which appears when the Info Tool is selected and an atom is clicked) is now drawn correctly.
    • Atom labels generated automatically when reading Chem3D files now use numeric suffixes starting with 1 instead of 0.
    • If the Demo version is installed, double-clicking a CrystalMaker file will now launch the application.
    • An errant tool tip which appeared over the Output window has been banished.


Version 1.3.1

Released: 27 April 2006

  1. Simplified installer. In accordance with our user licence, and to reduce confusion, the CrystalMaker Installer again installs only for the current user. The Update Installer will, however, respect existing "All Users" installations.

  2. More Desktop friendly. CrystalMaker no longer adds any of its file types to the Desktop's File > New menu, and now properly unregisters all of its file types when uninstalled.

  3. More thorough bond searches. Bond searches now properly take into account non-orthogonal unit cell axes.

  4. 16-bit icons. 16-bit application and document icons are now integrated into the application; the icons no longer turn black when the display is set into 16-bit mode. (Note: If you still see black icons after installing and running version 1.3.1, use the Displays control panel to switch from 16-bit to 32-bit and back to 16-bit again to clear the system's icon cache.)

  5. Miscellaneous bug fixes:

    • The File > Close All command now allows the user to cancel the Close operation from the warning alert dialog.
    • The Reflectance and Lighting panes in the Rendering Options window now update the lighting directly properly when switching from one Graphics window to another.
    • The Plot Range window now displays and calculates small (< 0.1) axial range limits correctly.
    • Holding down the zoom-in and zoom-out buttons in the Overview window now changes the sizes of the preview tiles as expected.
    • Contextual and pop-up menus in Overview window (and other locations) now respond correctly when the right button is used.
    • Opening a CrystalMaker file by double-clicking or using the Desktop's File > Open command immediately following initial installation now works properly.
    • All of the available Element Table files are now added to the Element Set combo-box in the Edit Elements window.

Version 1.3

Released: 24 November 2005

  1. QuickTime video support. Support for recording of QuickTime linear and VR object movies is now available. The Video Palette can be opened from the Window > Palettes menu. QuickTime must be installed on the user's machine; to download the installer for free, visit Apple's QuickTime website.

    You can optionally install the CrystalMaker Extras folder, which includes dozens of sample QuickTime movies, and a suite of JPEG images suitable for use as backgrounds for your Graphics windows, or as desktop pictures.

  2. Automatic updating. CrystalMaker can now periodically check for updates, and notify you when they are available. You can check whenever you like by choosing Help > Check for Update.

  3. More Powerful Installer Options. The CrystalMaker Installer now autoruns upon insertion of the CD-ROM, warns you when you are installing over an existing version, and gives you the option of installing just for yourself, or for all the users of your computer. The Uninstaller will now allow you to selectively remove CrystalMaker components that you do not need. Both applications sport new high-resolution icons.

  4. Factory Reset. A new Reset to Factory Settings option has been added to the Preferences dialog. Clicking this will restore CrystalMaker's options to their original, default values.

  5. Folder tracking. CrystalMaker's Open and Save dialogs now correctly track the most recently visited folder, even after multiple files are selected in the Open dialog.

  6. Edit Bonding. The bonds list in the Edit Bonding dialog now scrolls properly, and columns can be sorted.

  7. More windows. Many more Graphics windows can now be opened simultaneously.

  8. Miscellaneous bug fixes:

    • CrystalMaker no longer writes thermal ellipsoid data to molecule text files, and suppresses thermal ellipsoid data when reading molecule files.
    • The accelerator shortcut for Repair Molecular Fragments is now Shift+Ctrl+Alt+R, avoiding a collision with Rendering Options (Ctrl+Alt+R).
    • The Model Options dialog now properly recognises changes to atom site labels and styles.
    • The Atom Info window now sorts items correctly after Crystal to Molecule is performed. Element items are correctly updated.
    • Coordination information for a site is now displayed when the site's visibility checkbox is unchecked in the Atom Info window.
    • '%' escape characters are no longer displayed in background picture names in the Background pane of the Model Options window.
    • The Plot Range palette avoids possible crash when molecular structures are displayed, and now displays the number of atoms in a molecular structure. (Note that setting the plot range is not possible for molecules.)
    • Fixed crashing bug involving the list of open Graphics windows in the Windows menu.
    • The Add button in the Edit Structure dialog is now the default button.
    • The Show Info checkbox in the Edit Bonding dialog is now cleared if either the From or To bond setting changes.
    • Improvements to rendering of button icons.

Version 1.2.1

Released: 10 October 2005

  1. Memorable tabs. Windows and dialogs with tabbed panes (e.g., Model Options and Overview) now remember the last-selected tab.

  2. Miscellaneous bug fixes:

    • Selecting the Live Update checkbox in the Set Range palette window no longer causes an infinite loop.
    • Anisotropic thermal ellipsoids can now be displayed from CIF file data.
    • Molecules without thermal ellipsoid data can now be placed into molecules that have thermal ellipsoid data, and are displayed using default isotropic parameters.
    • Duplicating atoms in thermal ellipsoid mode now works correctly.
    • Fixed an issue in which thermal ellipsoid plots containing custom atom colours became truncated during on-screen rotation.
    • The Clear Cache command (selectable by right-clicking on a thumbnail tile in an Overview window pane) now works for all panes.

Version 1.2

Released: 3 October 2005

  1. Thermal Ellipsoids. Atomic displacement parameters (thermal ellipsoids) can be displayed in a wide range of display styles, ranging from basic black-and-white ORTEP representations to photo-realistic, translucent ellipsoids. As with atom styles, different ellipsoid styles can be assigned to different element types or different sites using the Atoms pane of the Model Options window. The ellipsoid probability value can also be user-defined.

  2. Make Polyhedron. The new Selection > Make Polyhedron command lets you define which atoms you want at the vertices of a polyhedron, with the option of generating symmetrically-equivalent sites. Great for visualizing non-radial distributions as "solid" polyhedra (e.g., a zeolite channel, rendered as a polyhedral "cylinder").

  3. Export transparent backgrounds. High-resolution, pixel graphics can now be exported to a file or copied to the clipboard with transparent backgrounds using the File > Export > Graphics and Edit > Copy Graphics commands (this does not affect the on-screen display). You can paste or import your image into a graphics application and superimpose the structure image, allowing your document's background to show through. (Most applications get best results if the image is exported to PNG format.)

  4. Nearest Neighbours. The new Selection > Select > Nearest Neighbours command is a handy way to select only the atoms that are immediately adjacent to the selected atoms.

  5. Edit bond specifications interactively. Existing bond specifications can now be modified using the Add/Delete Bond Tool. If an existing bond specification includes atom types A and B, shift-clicking with the Add/Delete Bond Tool had no effect. In the new version, the existing A-B bond specification is modified, if necessary, to encompass the two clicked atoms.

  6. Improved Optimise Range commands. The Transform > Optimise Range > Hide/Repair Molecular Fragments and Show Molecular Cell commands now work for structures which have atoms hidden by site. In previous versions of the program, optimizing the range for a structure with hidden sites could result in all sites being hidden.

  7. New element table for organic structures. Using the new CSD CrystalMaker Covalent Radii element table improves bond search results when working with organic or organo-metallic structures. Atomic radii are based on Cambridge Structures Database (CSD) data, but modified to work with CrystalMaker’s bond search algorithms.

    The CSD CrystalMaker Covalent Radii element table is now our recommended dataset for use with organic structures.

  8. Read old CrystalMaker files. CrystalMaker for Windows can now read any CrystalMaker binary file created by CrystalMaker for Mac, from version 2 through the current release.

  9. Open multiple files at once. The File > Open and File > Import file dialogs now allow you to select more than one document at a time, making it easier to open several CrystalMaker files at once.

  10. Fixed Graphics export. The Save dialog for the File > Export > Graphics command now allows formats other than BMP to be selected.

  11. Improved rendering. A number of improvements were made to the rendering code: Atoms have slightly thicker outlines, which improve their appearance in black-and-white rendering mode. Two-tone rendering now uses the correct atom colour. The Rendering > Turn Depth Fading On menu item is now disabled in black-and-white mode; depth fading was never supported in black-and-white. Equatorial lines are now plotted in white if the atom colour is sufficiently dark. Depth fading is now applied to translucent atoms. The correct highlight color is now used when selecting atoms and polyhedra.

  12. Miscellaneous bug fixes. In addition to new features, we have fixed a number of bugs, improving stability and performance:

    • The Transform > Lattice Plane > Distance from Plane command now draws its lines correctly.
    • The atoms (joints) in Stick models are now drawn with the correct colour.
    • Atom, bond, and background colours are now read correctly from CrystalMaker Text files.
    • The Atoms pane in the Model Options window is now updated when a new molecule is created.
    • Rhombohedral spacegroups are now listed properly in the Symmetry Browser dialog.
    • The x, y, and z columns of the Edit Crystal and Edit Molecule dialogs now sort correctly. Also, the site occupancies are now sorted by element and occupancy ratio.
    • Fixed possible memory corruption when importing non-CrystalMaker files.
    • Now correctly read annotation text from binary files generated by pre-version-7 CrystalMaker for Mac.
    • Recognise comment lines in MacMolecule 1.x files.
    • Spacegroup data are now read correctly from CrystalMaker Text and STRUPLO files.
    • Correctly read certain data tags (those ending in a space) when importing data files.
    • The orientation of structures from imported data files is now computed correctly.
    • Panes in the Model Options window now update properly after changes to atom or bond settings, and after the Transform > Crystal To Molecule command.
    • The Polyhedron style pop-up menu in the Atoms pane of the Model Options window is now positioned correctly.
    • The Transform > Optimise Range > Repair Molecular Fragments no longer returns erroneous results because atoms out of range were being selected instead of those in range.
    • The OK button in the Edit Bonding dialog now remains enabled even after all the bonds have been removed.
    • Certain binary molecule files created by CrystalMaker for Mac version 6 are now read correctly.
    • Changes to atoms are now properly reflected in the Atom Info palette.

Version 1.1.2

Released: 16 August 2005

  1. Status Bar ‘subtitles’ supported. The Status pane of the Status bar now displays helpful tips when certain tools in the Tool palette are clicked. Also, the Status pane is resized properly as the main frame window is resized.

  2. Support for new CIF elements. The _space_group_name_h-m_alt, _space_group_it_number, and _space_group_symop_operation_xyz elements of the CIF core dictionary (version 2.3.1, June 2005) are now supported.

  3. Atom Vector Orientations. The Edit Atom Vector dialog now accepts vector indices in the range -100000 to +100000.

  4. All model types supported in Text files. When reading Text files, CrystalMaker now properly recogises all supported models, including Stick.

  5. Bond Styles fixed. Bonds added using the Add/Delete tool can now have their bond styles modified using the Selection > Bonds > Styles menu item.

Version 1.1.1

Released: 9 August 2005

  1. Tool tips for Tools. Find out what the Tool palette buttons do by moving the cursor over each button. Also displays the keyboard shortcut.

  2. Keyboard toggling for rotation mode. You can switch between Rotate All and Rotate Selection modes now using the "O" keyboard shortcut.

  3. Unit cell labels drawn correctly. The labels for unit cell vertices no longer switch depth as the structure is rotated.

  4. Edit Bonding and Edit Structure retain settings. The Edit Bonding and Edit Structure dialogs now properly retain your settings when the dialog is opened.

  5. Window menu crash fixed. Selecting the Window menu when no Graphics window is open no longer results in a crash.

  6. Lattice plane tool draws properly. Atoms above the lattice plane tool are now drawn above the lattice plane.

  7. Atom Info handles empty structure. The Atom Info palette properly handles the case in which all the atoms in the Graphics window have been rendered invisible or deleted.

  8. Depth fading preview updated. The Depth Fading pane in the Rendering Options dialog is now updated correctly when the dialog is opened.

Version 1.1.0

Released: 18 July 2005

  1. Significant performance improvements. The Atom Info and other lists have been redesigned, to provide faster display, scrolling and overall stability, especially when handling large structures.

    Generating very large polyhedra (100 or more vertices) is much faster thanks to an improved algorithm. Manipulating "wireframe" models (or "ball-and-stick" models with small bond radii) is considerably faster. Finally, we have improved the writing times for CrystalMaker binary files, which also serves to accelerate the undo buffering process.

  2. New keyboard shortcuts. Tools can now be selected with a single keystroke, saving your mouse a trip to the Tools palette. Holding down the Space bar will switch to the Rotate tool temporarily; release the Space bar, and your previously selected tool returns.

    Hitting the Tab key while the Graphics pane has focus will hide all active palette windows; hitting it again will show them again.

  3. New Atoms pane. The Atoms and Polyhedra panes in the Model Options dialog have been merged into one, and have a cleaner interface.

  4. Better bond rendering. Bond rendering at small scales, as well as for dashed- and dotted-line bond styles, has been improved.

  5. Better Graphics window behaviour. When opening a new Graphics window, it will no longer be allowed to shift itself beyond the edges of the main application window, where it would be inaccessible without resizing the main window. Graphics windows now fully support minimisation and maximisation.

  6. Improved symmetry syntax handling. CrystalMaker will recognise unusual symmetry card syntax such as "y-1/4, -x-3/4, -z+5/4" and "x-0.25, y-0.75, z+0.125".

  7. More accurate Set Range display. The Set Range palette now displays exactly the number of atoms in the present range limits, rather than the number of atoms in the integral unit cell range limits.

  8. Improved File handling. Spaces are removed from atom labels when exporting CIF files, to prevent parsing errors when the files are read back in. CrystalMaker text files are now saved properly.

  9. Stereo surfaces. Atom surface rendering now works in red/blue and stereo pair modes.

  10. Fixes for the Edit Elements palette. The Edit Elements palette now enables the Save button when a change is made to any element parameter. The Edit Elements palette is now available even if there are no Graphics windows open, so that defaults can be defined. Importing and exporting element sets from the Edit Elements palette now works correctly.

  11. Edit Bonding defaults. The Edit Bonding dialog now has Auto-Set Bond Length checkbox and Info checkboxes checked by default.

  12. Colourful warning messages. Warning messages are now printed in colour in the Output window.

  13. List control handling improved. Hitting the tab key while editing a field in a dialog list (such as the Edit Crystal or Edit Elements atoms list) correctly moves the editing session to the next (or previous) editable field. Selected rows and items in lists should now be highlighted correctly.

  14. Annotation handling improved. Pressing Delete or Backspace now deletes a selected annotation box. The Selection > Duplicate and Selection > Atoms > Change Atom Type menu items are enabled only for molecules, not for crystals. Newly-created Scale bar annotations appear where you click, not at the top left of the Graphics window.

  15. Polyhedral volume calculation. Polyhedral volume calculations, displayed when using the Atom Info tool, are now correct.

  16. Overview palette tiles. The readability of the captions for tiles in the Overview palette has been improved by not displaying the file extensions.

  17. Atom Info help. Selecting Help from the Atom Info Options menu now works.

Version 1.0.4

Released: 24 May 2005

  1. High-resolution, duo-tone grid. The gridlines feature has been significantly improved, with a new two-level display that gives higher-resolution at all scales.

  2. Atom drawing. Non-rendered atoms (hollow, hollow striped, etc.) are drawn correctly. Also, drawing of atom spheres and bonds at small scales has been improved.

  3. Multi-data block CIF files. CIF files containing multiple data blocks are now read correctly, and Graphics windows opened from such CIF files have different titles.

  4. Notes pane splitter bar. The Notes pane can now be closed by double-clicking on the splitter bar.

  5. Atom Info response. Showing and hiding atoms from the Atom Info palette is much faster.

  6. Improvements to printing. The Grid is now scaled properly, autoscale and fixed scale settings are now handled correctly, and stereo pairs can now be printed.

  7. Annotation palette and items. The text box in the Edit Annotation palette now scrolls when large quantities of text are entered. Also, Annotation items can now be deleted using the backspace or delete key.

  8. Window and keyboard behaviour. Window activation and layering has been greatly improved. Accellerator keystrokes (Control-O for Open, Control-P for Print, etc.) now work more reliably. Newly-opened windows are now staggered properly.

  9. Resetting custom bonds. When resetting custom bonds styles, the Graphics window is now refreshed immediately.

  10. Edit Bonding. Newly-opened crystal structures no longer rotate when the Edit Bonding dialog is dismissed.

  11. Scaled Pen Width. The Scaled Pen Width setting in the Atoms pane of the Model Options dialog now “sticks”, and is remembered across invocations of the dialog.

  12. Negative angular separation. Negative values can now be entered in the angular separation field of the Stereo pane of the Rendering Options dialog.

New Features in Version 1.0.3

Released: 21 April 2005

  1. Faster window resizing. When resizing a Graphics window, only the image of the structure is resized, and the structure is fully replotted only when you release the mouse button.

  2. Line breaks in annotation text. Line breaks are now recognised in both the Annotation Text pane and in text boxes.

  3. Graphics window list. A list of open Graphics windows now appears in the Window menu. Selecting one of these items brings the selected Graphics window to the foreground.

  4. Graphics window maximisation. The Graphics window can now be maximised and minimised. You can switch between maximised Graphics windows using the Control-Tab keys.

  5. Zoom/Unzoom and Minimise/Restore. The Zoom/Unzoom Window and Minimise/Restore Window items in the Window menu now apply to Graphics windows as well as the main window.

  6. Notes pane remembers its size. New Graphics windows are created with Notes panes of the same size as the last sized Notes pane.

New Features in Version 1.0.2

Released: 8 April 2005

  1. Magnify tool. Clicking with the magnify tool now correctly zooms in and out.

  2. Annotation text wrapping. Text is properly wrapped in the Edit Text field of the Annotation palette's Text Box pane.

  3. Reset Colours & Styles. Selection > Atoms > Reset Colours & Styles now works on molecules as well as atoms.

  4. Thumbnail sizes retained. Thumbnail tile sizes are remembered in the Overview palette's File, History, and View panes.

New Features in Version 1.0.1

Released: 6 April 2005

  1. New windows inherit settings. When a new window is created, it now uses the current window settings (e.g., as defined by the previously-active document window), rather than the program's factory defaults.

  2. Pre-set reflectance styles can be applied. It is now possible to choose pre-set atom, bond, polyhedral and surface reflectance styles (using the Reflectance pane of the Rendering Options window), and to apply these to the currently-active structure.

  3. Fixed a coordination number issue. Certain sites were being marked with coordination numbers of zero, which prevent polyhedra from being generated.

CrystalMaker for Windows 1.0

Released: 5 April 2005

CrystalMaker Updates Page
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