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Diamond Version 4 - Update Page

Once you have obtained one or multiple Diamond licences, you should visit this page from time to time, especially if you have deactivated the "Check for available updates" option. (Cf. command "Options" in the "Tools" menu, "Desktop" page of "Options" dialog.) If any bugfixes or (minor) improvements are available, you can download the concerning files from here.

Version 4.6.8

The latest available version of Diamond is 4.6.8, released on April 2, 2022. If you are still using an older version (which can be checked with the "About Diamond" command from the "Help" menu), we strongly recommend to update to the latest version. If you have not activated the above mentioned "automatic online update" or are not willing or able to run the update via the "Online Update" command from the "Help" menu, you can download the setup package from our Download page.

Note: Before you start the installation after successful download, make a backup copy of your license file "yourlicense.lic", which is located in the Diamond program directory, by default: "C:\Program Files\Diamond 4". Then install Diamond (which replaces your license file with the general demonstration license file). After successful installation re-copy your backuped license file into the Diamond program directory.

Check if the update has been successful by running the command "About Diamond" from the "Help" menu.

Enhancements in version 4.6.8

Version 4.6.8 was released on April 2, 2022 and contains an improvement as well as some bug fixes:

  • Bond labels now have 3 decimal places by default again (as before version 4.6.7). The "Bond Labels" dialog (via the "Objects" menu or the "Add" or "Edit" sub-menu of the structure picture context menu) now offers 3 or 4 decimal places as well as an improved representation of standard uncertainties in the "Format" combo box.
  • The following bugs have been resolved:
    • If you had a document with multiple structures and pictures, then clicked into the structure table and ran "Delete" from the context menu (or from the Edit menu), and then ran "Undo" command, Diamond could crash.
    • The option "Group Items" (context menu of thumbnails preview) was not available, if no thumbnail was selected.
    • When the tab bar in the (single) picture edit view was hidden/switched off, and you switched to thumbnail preview, the caption bar of the thumbnail preview was hidden, too.
    • When running "Undo" or "Redo" after one or more structures had been deleted, the (restored) thumbnails were not more grouped for structures as before.
    See also the "Known Bugs" page.

Enhancements in version 4.6.7

Version 4.6.7 was released on February 24, 2022 and contains an improvement as well as some bug fixes:

  • A single structure picture can now be printed without a frame around it. Cf. Tools/Options dialog, Desktop page.
    Up to now Diamond drew a frame around the structure picture, if it was in window or bitmap layout (cf. "Picture/Layout" dialog). In Printout page layout, no frame was drawn unless the structure picture had to be fitted (shrunk) into the physical page. Now setting the checkmark Do not print a frame around structure picture in the dialog prevents Diamond from printing a frame around a structure picture in any of the layouts.
  • The following bugs have been resolved:
    • If there was only one dataset in the CIF input file and this dataset was initialized with "data_global", no data were imported.
    • Save dialog could fail (Error 12290 - invalid character in file path) when using commands to save graphics data, a single structure data set, a table, or reflection data.
    • Bond labels and info tip now show 4 rather than 3 decimal places avoiding "(0)" in standard uncertainties.

Enhancements in version 4.6.6

Version 4.6.6 was released on September 17, 2021 and is a patch that contains some bug fixes:

  • The following bugs have been resolved:
    • Several bug fixes in the CIF import filter (convert.dll), which have been encountered when preparing a new COD version for Diamond version 5.
    • "Data Table Settings" dialog: An additional (but blank) column was shown for bond/contact/H-bond connection parameters.
    • Crash possible when measuring angles and atoms derived from symmetry-equivalent in the atomic parameter list) are involved.

Enhancements in version 4.6.5

Version 4.6.5 was released on April 20, 2021 and is a patch that contains some bug fixes:

  • The following bugs have been resolved:
    • POV-Ray preview or export: Warning messages "Parse warning: Should have at least 2 objects in csg..." were thrown, if polyhedra were used that did not have edges (i. e. faces/polygons with edge width zero).
    • POV-Ray: The 2D position of the structure (i. e. the deviation of the 2D projection of the rotation center from the centerpoint of the drawing area) was not considered. (This kind of shift is usually made with the "Move/Shift" command or is a result of the "Adjust structure" or "Automatic adjustment" function. The position can be checked in "Picture/Orientation and Position".)
    • POV-Ray: In some cases a wrong color was used when an object had the option "Use background color as fill or line color".
    • POV-Ray: Mixed sites sector representation was not supported. (Solid spheres appeared instead.)
    • The special H-bond settings "Hydrogen atom position is required", "A...H distance range", and "D-H...A angle range" were not stored in the Windows registry. Thus you could not make your special values permanent.

Enhancements in version 4.6.4

Version 4.6.4 was released on September 17, 2020 and contains an enhancement and some bug fixes:

  • The following improvement has been made:
    • Copy/Paste of a structure picture: Up to now this required the same structure for source and target picture. Now it works also for crystal structures that are similar, that means have the same space group, the cell parameters fit with the target space group and the atomic parameters have the same number of atoms but slightly deviating coordinates. (The atoms are expected to appear in the same order.)
  • The following bugs have been resolved:
    • Reflections not scaled to Imax=1000 even when forced to do in the "Powder Pattern Settings" dialog.
    • Sometimes missing blanks between column items when exporting a table to PRN format.
    • In some cases "Create H..A bonds" (from table of H-bond parameters) did not find/create H..A (acceptor) bonds.
    • Changing the journal coden in the "Structure/Bibliographic Data" dialog ("Publication" page) did not update the journal full name in the data sheet.
    • In the "New Structure Assistant", some errors appeared when entering a "molecular" (non-crystal) structure.
    See also the "Known Bugs" page.

Enhancements in version 4.6.3

Version 4.6.3 was released on April 7, 2020 and is a patch that contains several bug fixes:

  • The following bugs have been resolved:
    • Some bugs with the "Build/Expand..." command and dialog that prevented H-bonds to be used or created during the expansion from one molecule to another/neighbouring one, although defined on the "H-bonds" page of the "Build/Connectivity" dialog.
    • "Build/Connectivity...", "H-bonds" page: When editing "Standard H-bonds" the edited (atom type pair based) settings could be appended rather than overwriting the previous settings.
    • When using commands "Expand direct" from the toolbar or local context menu (i.e. skipping the Expand dialog that "Build/Expand" shows), D..A (donor .. acceptor) contacts from H-bond definitions were not yet considered.
    See also the "Known Bugs" page.

Enhancements in version 4.6.2

Version 4.6.2 was released on February 4, 2020 and contains some minor improvements as well as several bug fixes:

  • The following improvements have been made:
    • "Support" command added in the "Help" menu for an improved overview where to get help for newcomers.
    • Radius for thick bonds increased to 100 Angstroem. (That is to show special cylinders or so.)
    • Line objects (cf. "Objects" menu) can now have variable thickness, defined in millimeters (0 mm = 1 pixel).
    • Polyhedron volume now shown in the Properties view for the polyhedron currently selected in the above "Table of polyhedra".
    • "Structure/Insert Atom" now shows fractions, if the calculated position is on a special site. In any case, i.e. also for general site, fractions can be entered as coordinates for the new atom.
    • "Build/Atomic Environments" dialog: New "Copy Table" and "Copy Histogram" commands to copy the neighbouring atoms' table as text or the next neighbour histogram as bitmap to the Windows clipboard - available through the dropdown button of the "Set" button.
  • The following bugs have been resolved:
    • Wrong Wyckoff position in setting Im2m (#4402): 4402, 2, 'a', "mm2", "0,y,0" -- rather than incorrect "0,z,0".
    • POV-Ray export: When exporting two-colored bonds and one end is invisible or "broken-off", the half bond at the invisible atom was invisible.
    • Error code 12290 (CommDlgExtendedError) when running a "Save [...]" command and the latest path was a network path containing a dot, e.g. "\\xxxxxfiles.mst.diamdoc".
    • When data pane (right of picture) was collapsed due to an "Expand" command to the picture pane, the data pane was not (correctly) restored when running one of the commands "View/Distances and angles" or "View/Powder pattern". When changing to "Distances and angles", the distance histogram below the distances table did not show anything, since no row in the table was marked.
    • Synchronization between navigation tree (cf. View/Navigation) and structure pictures (or their thumbnails) often failed.
    • Disorder parts sometimes not correctly considered for non-bonding contacts or H..A bonds.
    • "Build/Insert Bonds..." did not connect atoms of mutually exclusive disorder parts.
    • An error could occur when in thumbnails preview mode and distances and angles or powder pattern view was active and no thumbnail was selected.
    See also the "Known Bugs" page.

Enhancements in version 4.6.1

Version 4.6.1 was released on November 19, 2019 and is a patch that contains several bug fixes:

  • The following bugs could be resolved:
    • Lengthy calculations (or even hang-up or crash) in theoretical/calculated structures with high atom density (or lot of dummy atoms etc.) in examination of molecular units and Dirichlet domains (atomic environments, Voronoi polyhedra).
    • Tripos MOL2 format was not listed in File Open or Structure/Insert From File dialog. Bonds from this file format were not correctly imported.
    • Disorder informations were not correctly processed in some cases and in some file formats. For details, see the "Known Bugs" page.
  • The file import from Tripos MOL2 format was enhanced. Now you can import structure pairs that have been created and exported from CCDC Mercury with the "overlay molecules" function.

Enhancements in version 4.6.0

Version 4.6.0 was released on August 28, 2019 and contains some new and improved functions and several bug fixes:

  • Export into OBJ and STL format
  • Disorder and parts
    • Functions that connect atoms and search for neighbouring atoms or complete molecules, now consider if and which part the atoms belong to and avoid connection between atoms of different parts.
    • "Structure/Atomic Parameters" dialog: "Edit" dropdown button with "Add or Remove Disorder Parts" command added for easier adding, editing or removing of disorder infos/parts to or from the atomic parameter list.
    • "Build/Filter" dialog: A new list of disorder parts of the structure makes it easier to disable atoms from unwanted disorder parts to be considered in building operations like "Fill unit cell" or "Create molecules".
    • Command "Select Disorder Part" added to "Edit" menu, which selects all atoms (and bonds between) that belong to the same disorder part as the selected atom. (This is useful to edit atom and bond designs of disorder parts.)
    • Checkbox "Suppress distances between sites of different parts" added to "Select atom types or sites" dialog (available from the "View"/"Distances and angles" view) to either consider distances between atoms of different parts or not.
    • Disorder information now shown in the info tip (mouse over atom) as well as in the "Atom Group and Site Designs" dialog and as column in several dialogs where you select atom sites. "Disorder" column also added to "Table of created atoms" and "Table of created bonds" ("View/Table" sub-menu).
  • Mixed site representation and random distribution of mixed sites components
    • "Atom Group and Site Designs" dialog ("Picture" menu) now shows the site occupation factors (S.O.F.) in the atom group and site tree for easier access to mixed and defect atom sites.
    • New option "Opacity = S.O.F.": Command added to both "Atom Group ad Site Designs" and "Atom Designs" dialog to set (or reset) opacities (1 minus transparency) to selected sites' individual S.O.F (via "Set or Reset" dropdown button).
    • Checkbox added to "Bond [and Contact] Designs" dialog for automatic adjustment of bonds' opacities to the two adjacent atoms' opacities each. (Bond opacitiy = atoms' S.O.F.)
    • New option "Random distribution of mixed site components", which shows only one of the two or more components of a mixed site at a symmetry-equivalent position.
    • Page "Mixed colors" of "Atom Group and Site Designs" dialog renamed to "Mixed site" with additional options for representation of mixed sites (styles, opacity).
    • Page "Component" added to "Atom Design" dialog (for mixed sites only) where you can select a different component to be shown at the selected symmetry-equivalent position (than the one the "random distribution" has made for you).
    • Options added to "Add/Edit Atom Label" dialog ("Objects" menu) to list the components of a mixed site.
  • More improvements
    • "Build/Destroy/Destroy All Cell Edges" and ".../Destroy All": The new "Build & Destroy" page in the "Tools/Options" dialog now offers settings, if to hide unit cell axes a,b,c when destroying all cell edges and if additionally to delete all user-defined text as well as plane and line objects, too ("Destroy all").
    • Editing or destroying of existing plane or line objects is now easier available through the ("Objects") main menu. (In previous versions the "Table of plane/line objects" was required to select a plane/line object from.)
    • Editing or deleting of (least-square) plane and line objects is now available when (at least one of the) constituent atoms are selected. (Via "Objects" main menu or "Edit" and "Destroy" sub-menu of structure picture context menu.)
    • "Structure/Atomic Parameters" dialog: "Edit" button added to copy and paste single property items of atoms or whole atom properties.
    • "Table of created bonds etc." ("View/Table" sub-menu). Command added "Add To Reported H-Bond Infos", if the selected bond(s) is/are H..A bonding bridges.
    • More infos for "Picture contents" in the "Properties view": extended geometric Infos, atom vectors, geometric objects (planes, lines).
    • "Picture/Model": when option "Set as default model for new atoms and new structures" is active, the designs of the atom groups and sites will be reset to "Individual" on request. (Otherwise atoms added later could have deviating model and irritate the user.)
    • POV-Ray preview and export now gives hint that color range or texture (background) as well as floor are not visible in parallel projection.
    • Powder Settings command added in "Powder pattern view", sub-menu "Distances Settings" added in "Distances and angles" view.
  • Several bugs could be resolved. Please find details on the "Known Bugs" page.

Enhancements in version 4.5.3

Version 4.5.3 was released on October 31, 2018 and is a patch that contains several bug fixes:

  • The following bugs could be resolved:
    • Command "Expand via H-Bonds" (in context menu of the table of H-bonds) in some cases created not all neighbouring molecules.
    • In the "Properties" pane (bottom right) the central atom itself could appear in the list of distances around a selected atom.
    • Some bugs with the POV-Ray export:
      • Broken-off bonds sometimes were not shortened in the correct length.
      • Sometimes empty picture when exporting a "molecular structure" (i.e. structure with no translational symmetry).
      • In some cases - when using atom or bond labels - no image was created due to mapping error from selected font (e.g. "Arial Narrow") to true type font file name (e.g. "arialn.ttf").
      • Problems with thin bonds, cell edges, or axes a,b,c, which were hardly or even not visible when using "bond" style "thin" and line width 0.
      • Problems with background color. To resolve this, the option "Picture background color" has been added to the "Background" page of the "POV-Ray Global Settings" dialog. This option automatically uses the same background color that is used in the structure picture.
    • Some problems with atoms, bonds, and polyhedron faces when using the special filling options "Background color" or "No Fill".
    • Some minor bugs with color selection buttons, e.g. in Atom Design or Bond Design dialogs.
    See also the "Known Bugs" page.

Enhancements in version 4.5.2

Version 4.5.2 was released on April 25, 2018 and is a patch that corrects a bug that affects data exchange in multiple dialogs. See also the "Known Bugs" page.

Enhancements in version 4.5.1

Version 4.5.1 was released on January 23, 2018 and is a patch that corrects a problem with icons and other screen elements being too small on high-dpi devices. See also the "Known Bugs" page.

Enhancements in version 4.5.0

Version 4.5.0 was released on January 18, 2018 and contains some new or improved functions and a few bug fixes:

  • Frame selection in video creation:
    Before you create a video (cf. "Tools/Video Sequence" submenu) from a sequence of bitmap files that Diamond has stored during a pair of "Start" and "Stop" commands, you have the chance to skip unwanted pictures ("frames") from being included in the video file (or in the series of image files, rsp.). The de-selection of unwanted frames is done in the new "Choose Frames" dialog.
  • POV-Ray sequences
    There are new commands in the "Tools/POV-Ray" submenu that create a series of POV-Ray scene files, a series of image files, or a video file (or all files) from the pictures that are recorded between an initializing "Start Recording POV-Ray Sequence" and a terminating "Stop Sequence" command.
  • POV-Ray animations
    The new command "Animated POV-Ray Sequence" creates a series of images or a video from a rotation or shift animation of a single structure picture.
  • Some minor bugs could be resolved.

Enhancements in version 4.4.1

Version 4.4.1 was released on September 11, 2017 and contains a small extension as well as several bug fixes:

  • The following function has been extended:
    • The command "File/Save As/Save Graphics As..." now shows a dialog, if you choose a bitmap format (BMP, TIFF, JPG etc.), where you can choose an alternative bitmap width and height as well as can change the background color or draw a frame around the bitmap.
  • The following bugs could be resolved:
    • With "Transparent" option active ("Picture/Layout", "Background" page), saving a bitmap could lead to dark or black transparent objects, e.g. transparent polyhedron faces.
    • Memory leaks with "Transparent" option active and/or anti-aliasing option active, leading to "Out of memory" error in Diamond when saving multiple images.
    • Automatic determination of molecular units or polymeric parts from atomic parameter list could Diamond hang up when reading a document file or importing a CIF file.
    • Wrong space-group setting under circumstances.
    • A minor bug with invalid publication year in the "Structure/Bibliographic Data" dialog.
    See also the "Known Bugs" page.

Enhancements in version 4.4.0

Version 4.4.0 was released on May 12, 2017 and contains an extension of the structure type database as well as some minor bug fixes:

  • The following functions have been extended:
    • The "New Document" dialog (via "File/New..." command) has been extended with the option (radio button) "Load a structure from structure type database", which forwards you to the command "Insert From Structure Type Database..." ("Structure" menu).
    • The "Structure/Insert From Structure Type Database" command/dialog has been extended by the option "Load structure picture(s)", which enables you to load one or more ready-to-use structure pictures for the selected structure type.
  • Some minor bugs could be resolved.

Enhancements in version 4.3.2

Version 4.3.2 was released on March 16, 2017 and contains several bug fixes:

  • The following bugs could be resolved:
    • Wrong site occupation factors when importing a structure from a Shelx INS or RES file.
    • "Create picture automatically" may have created black H atoms in front of dark/black background.
    • Sort arrow remained in table (e.g. View/Table/Table of atomic parameters) when switching to "No sorting" option in "Settings" dialog.
    • Several errors in the "View/Powder Pattern" and "View/Distances and Angles" views:
      • Diamond crashed when you clicked on the d1,2 column in distances table (in order to sort for).
      • No sorting was available for both mentioned views' tables.
    • In "View/Powder Pattern" view, the diffraction diagram did not reflect a change in the 2theta range, e.g. by "Settings" dialog.
    • "Structure/Atomic Parameters" dialog did not pre-select the last used atom or the atom currently selected in the picture.
    • Search for POV-Ray engine improved with the possibility to enter the path to "pvengine[64].exe" manually.
    See also the "Known Bugs" page.

Enhancements in version 4.3.1

Version 4.3.1 was released on January 10, 2017 and contains several bug fixes:

  • The following bugs could be resolved:
    • "Select in Table" command did not take affect when the table of created molecules was displayed.
    • "Invalid argument" error could appear in the "Atom Group Designs" dialog after you had added (dummy) atoms and tried to define design on atom site level.
    • Several errors in context with the "Find Neighbouring Atoms" command (toolbar or Shift+Ctrl+X).
    • Contact definitions could get lost (and H-bond definitions disabled) after "Structure"/"Insert Atom" command.
    • "Build"/"Polyhedra"/"Paste Polyhedra" could lead to polyhedron faces with disordered corners.
    • Some drawing errors with polyhedron faces in flat mode.
    • Some minor bugs in the dialog "Build"/"Coordination Spheres" and with the command "Fixed Spheres Directly".
    See also the "Known Bugs" page.

Enhancements in version 4.3.0

Version 4.3.0 was released on November 29, 2016 and contains two new functions and a few bug fixes:

  • The following functions have been added:
    • A small database with the most common inorganic structure types has been added. You can use the new command "From Structure Type Database..." in the "Structure" menu to insert a dataset from this database into the current document.
    • Besides "brief" and "comprehensive", the data sheet can now be customized by the user, i.e. the selection and order of the items can be changed in the new "Data sheet settings" dialog.
  • Some minor bugs could be resolved.

Enhancements in version 4.2.2

Version 4.2.2 was released on August 2, 2016 and contains some minor improvements as well as several bug fixes:

  • The following improvements have been made:
    • Commands added to delete all planes and lines, rsp. without the need to open the table of planes/lines and select planes/lines first (main menu: "Objects/Planes" and "Objects/Lines" sub-menu, rsp. as well as context menu of tables).
    • The "Edit/Select in Table" command now marks the L.S. plane in the table of planes associated with the currently selected atom(s). (The same is for L.S. lines.)
    • Command to select constituent atoms of a L.S. plane/line in the structure picture (context menu of table of planes/lines).
  • The following bugs could be removed:
    • "Edit/Grab mode": When grabbing an atom or bond, Diamond could crash. Or after a while doing rotation, the picture could disappear (because the orientation matrix got invalid values).
    • The "Build/Molecules/Find Molecule" command also considered (but should not) polymer fragments.
    • Several bugs in the "Thumbnails preview" (multiple pictures in a document) when deleting one or more pictures repaired.
    • The context menu showed wrong commands when right-clicking in Picture Tab Bar (above picture) or Picture Link Bar (below picture), amongst them the command to delete a picture (which should not be available in that context).
    • Trying to open a picture from the "Recent Pictures" window (cf. "View/Recent Pictures" command) could cause an abnormal termination of Diamond, if the file did not more exist.
    • The command "View/Recent Picture" did not work after you closed a document and opened a 2nd, 3rd etc. document during the same Diamond session (blank sub-menu as well as icon in toolbar not enabled).
    • When adding a new column (using Table Settings dialog), in one of the tables available via "View/Table" sub-menu, this column had (almost) zero width. So you had to drag the header to get a reasonable width.
    See also the "Known Bugs" page.

Enhancements in version 4.2.1

Version 4.2.1 was released on July 15, 2016 and contains several bug fixes:

  • The following bugs could be resolved:
    • Several bugs in the Thumbnail view (showing overview of structure pictures in the active document).
    • Several bugs with the command "Structure/Insert From File...".
    • Wrong sorting in "Table of created atoms" when sorting for atom coordinates.
    • "An invalid argument was encountered" message when changing pictures (or structures in the Structure Table) while reflection parameters or distances table were shown in the data pane.
    • Atom list did not update when changing between pictures.
    See also the "Known Bugs" page.

Enhancements in version 4.2.0

Version 4.2.0 was released on May 31, 2016 and contains some new functions as well as several improvements and bug fixes:

  • The following functions have been added:
    • The new "Build/Molecules/Find Molecules..." dialog lets you search for molecules around selected atoms or molecules in order to create, complete, or destroy them.
    • The new command "Build/Polyhedra/Add or Remove Edges" enables you to remove unwanted edges by clicking two atoms each, i.e. to expand triangles to higher polygons, or vice versa to insert edges.
    • The new commands "Copy Polyhedra" and "Paste Polyhedra" (Build/Polyhedra sub-menu) let you copy a polyhedron building and paste that to one or more atoms of the same site.
  • The following improvements have been made:
    • The table (in the data pane) as well as the "Properties view" now offer the command "Copy All" to copy all rows to Windows clipboard. (So you need not mark all rows and then run "Copy" in order to get all rows.)
    • Some dialogs of the "Build" menu have been enlarged (e.g. "Filter", "Atom Groups", "Add Atoms").
  • The following bugs could be resolved:
    • Faces of Voronoi polyhedra were not represented correctly in flat mode (while it worked ok in rendering mode).
    • Some commands of the "Build" menu did not save a thumbnail bitmap of the previous state (for "Undo"/"Redo" command or docking window).
    • A drawing error in histogram of "Atomic Environments" dialog.
    See also the "Known Bugs" page.

Enhancements in version 4.1.4

Version 4.1.4 was released on March 21, 2016 and contains several bug fixes as well as some minor changes:

  • The "info tip" for an atom under the mouse cursor now also shows a site occupation factor (S.O.F.), if it is greater than 1.0. (This is useful in cases when one needs to find e.g. which carbon is in fact nitrogen through refinement of occupancy.)
  • When exporting a structure picture into XYZ format, the order of atoms is now the same as in the atomic parameter list. (This makes it easier to identify atoms after re-opening of XYZ files.
  • The following bugs could be resolved:
    • "Edit/Paste" of a fragment and then changing atom positions could lead to an error or termination of program.
    • "Build/Polyhedra/Construct Polyhedron" with the option to create a dummy atom as center placed the central atom in (0,0,0) rather than in the center of the selected atoms. 
    • "Structure/Add [or Remove] Translational Symmetry": When using slightly different cell parameters, the message "An invalid argument was encountered" could appear.
    • "Edit/Paste": Adding bonds in the pasted fragment could cause an error or termination of program.
    See also the "Known Bugs" page.

Enhancements in version 4.1.3

Version 4.1.3 was released on February 22, 2016 and contains some important bug fixes as well as some improvements:

  • "Copy Graphics" command:
    The context menu of the structure picture view now contains a new command "Copy Graphics". This command copies only the graphics data - but unlike the general "Edit/Copy" command (or Ctrl+C) not structure picture object data - to the Windows clipboard. "Container applications", such as Microsoft Word for instance, then paste a bitmap rather than a Diamond object (along with the graphics) when running Ctrl+V (or "Edit/Paste"). In flat (non-rendering) mode, Diamond additionally creates a Windows metafile object in the clipboard.
  • Important bug in Copy/Paste resolved:
    When you ran the "Edit/Copy" command (or Ctrl+C) in Diamond to copy the structure picture, pasting could result into a crash of Diamond and error messages in the container application, e.g. Microsoft Word. See the "Known Bugs" page for more details.
  • Several more bugs could be resolved:
    • In some cases editing the atomic parameter list (and introducing mixed site components) could cause Diamond to crash on some Build commands as well as with "Undo" and "Redo".
    • Diamond was unable to open a diamdoc document after saving it in "Powder Pattern" view.
    • The Properties pane could be invisible after running "View"/"Properties".
    • The Properties pane's columns could shrink to zero width when doing expansion of structure picture (and collapsing of data sheet/properties view).

Enhancements in version 4.1.2

Version 4.1.2 was released on January 4, 2016 and contains some bug fixes:

  • The command "Structure"/"Add Connection" did not yet regard H..A-bonds.
  • Some commands in the "Move" menu (as well as corresponding icons in the toolbar) were disabled, when you ran the command "View"/"Powder Pattern" or "View"/"Distances and Angles".
  • If you removed translational symmetry from a picture with cell (corners), then removed a corner from the table of created atoms, the program could throw an error message and behave strangely thereafter.
  • The powder pattern calculation function did not correctly reply to changes caused by "Remove/Add translational symmetry".
  • Graphics was partially clipped when doing Copy/Paste from the diffraction diagram.

See also the "Known Bugs" page.

Enhancements in version 4.1.1

Version 4.1.1 was released on December 16, 2015 and contains some bug fixes:

  • Printing (and print preview) did not work (empty sheet) in thumbnails preview, "Content" mode, whereas it worked (and works) ok in "Tiles" and "Details" mode.
  • In some cases objects (atoms, bonds, etc.) in the front were not drawn (i.e. they were "clipped"). This happened only in rendering mode *and* central projection ("perspective").
  • "Supersampling" (anti-aliasing) was not supported when writing a structure picture into a bitmap file (BMP, JPG, etc.) using "File/Save As/Save Graphics As...".

Enhancements in version 4.1.0

Version 4.1.0 was released on November 6, 2015 and contains several improvements as well as bug fixes:

  • Acceleration of structure picture drawing and anti-aliasing:
    Use the "Rendering" page of the "Tools"/"Options" dialog to define the "resolution", i.e. the number of stacks and slices to be used when rendering atom, ellipsoid, bond objects. The resolution can temporarily be reduced (and the frame rate increased) when rotating or shifting in tracking or grab mode. Edges of objects can become smoother by anti-aliasing, too. 
  • New command "Edit"/"Selection Filter...":
    Choose object types (atoms, bonds, labels, etc.) that are to be considered when you click on objects in the structure picture. This reduces inadvertent matching of wrong objects.
  • Enhanced construction of polyhedra from atoms and/or bonds:
    "Build"/"Polyhedra"/"Construct Polyhedron..." now offers additional options if and how to consider bonds between the ligand atoms to be considered as polygon edges.
  • Assignment of designs to individual atom sites:
    "Atom Group Designs" dialog has been extended to "Atom Group and Site Designs" dialog, where you now can also assign designs to individual atom sites, too.
  • "Reset defaults" buttons have been added to "Objects/Legend" and "Objects/Coordinate System" dialog in order to restore factory default settings.
  • Several bugs have been resolved:
    • Diamond could hang up when there are no neighbouring atoms at all in a 10 Angstroem sized sphere around an atom site.
    • "Edit"/"Lasso Selection" could leave markers in the structure picture when terminating with Escape.
    • Some spin (up/down) buttons not working correctly in "Atom [Group and Site] Designs" dialog.
    • "Bond and Contact Designs" dialog: "Fragmentation" input field could contain "255" (rather than blank) as undefined/ambiguous value.
    • "Tools"/"Neighbourhood Preview" incorrectly also considered bond objects as centers.
    • "Build/Connectivity" dialog: No histogram at all was drawn, if there was no distance within the currently visible range.
    For more minor bugs and details, read the "Known Bugs" page.

Enhancements in version 4.0.5

Version 4.0.5 was released on September 12, 2015 and contains several bug fixes and minor improvements:

  • The "Atom list" now also shows a context menu when clicking into a group header.
  • Diffraction diagram: Escape key now ends "tracking mode".
  • Definition of an axis through two atoms (in order to define the viewing direction) has been improved.
  • Missing status bar informations have been added for several building operations.
  • "Properties view" now shows additional information:
    (1) about the selected bonding object, if the "bond" is not a real bond but a contact or H-bond and/or broken-off,
    (2) distance informations between center and vertexes of a Voronoi polyhedron.
  • Dialog "Structure/Symmetry":
    (1) Previous search items are now stored for later calls,
    (2) the table of matching space groups is sorted.
  • Several bugs have been resolved:
    • Crash on some Windows 10 computers when clicking into the table in the right data pane.
    • Copying (of selected) and subsequent pasting of atoms and bonds as well as subsequent rotating and shifting of the pasted fragment in the destination picture.
    • Copying and pasting of pictures and structure data sets.
    • "Undo" and "Redo" for "Structure/Separate Structure" and "View/Color Coding".
    • Expansion of selection of a molecule.
    • Display of back parts of cones of unit cell axes a, b, c.
    • Zooming in diffraction diagram.
    For more details, read the "Known Bugs" page.

Enhancements in version 4.0.4

Version 4.0.4 was released on August 10, 2015 and contains several bug fixes:

  • Several errors in VRML export of structure picture (internal bonds in polyhedra not suppressed, two-colored bonds not supported, broken-off atoms not hidden).
  • In POV-Ray export of structure picture broken-off atoms appeared as visible.
  • Structure Picture Assistant closed at the beginning when opening Diamond along with a structure, e.g. CIF, file.
  • Memory overflow (in Undo buffer) when doing many "Stepping" steps, e.g. rotation with cursor keys.
  • "Add atom" command in Atomic Parameters dialog could assign atoms in structure picture to wrong atoms of parameter list.

Enhancements in version 4.0.3

Version 4.0.3 was released on May 6, 2015 and contains several bug fixes:

  • "Voronoi polyhedra" dialog: Voronoi polyhedra can now be created around multiple selected (central) atoms.
  • Voronoi polyhedra function sometimes found "too many" neighbouring atoms or atoms too far away and/or unreasonable edge atoms ("<vertex>").
  • Properties pane: No or wrong info for "Dirichlet domain", if table of polyhedra was active above.
  • Runtime error could occur (and terminate Diamond) when Diamond failed to restore last working directory.
  • Option "Automatically create atoms and bonds" did not work properly when importing structure data having no translational symmetry, e.g. from an XYZ file.
  • Location of POV-Ray executable (when running a POV-Ray command) showed message boxed that were "forgotten" and not addressed to end user.
  • No context menus in the tables for distances/angles as well as reflection parameters.
  • "Transform" toolbar was not available. Now accessible via "View/Toolbars" submenu.
  • Diamond could hang up, if input data contained coordinates deviating heavily from normalized coordinates, e.g. "Fe1 150 -120 170".

Enhancements in version 4.0.2

Version 4.0.2 was released on March 5, 2015 and contains several bug fixes:

  • In the "Create H-Bonds" dialog, the "Generic" setting did not work but only the "direct definition".
  • In the "Expand" dialog, the checkboxes "Create D..A contacts from H-bond definitions" and "Create H..A bonds" did not work.
  • Invisible atoms at the invisible ends of broken-off bonds could remain as "zombies" in the structure picture.
  • In the "Broken-off Bonds" dialog, several bugs were resolved.
  • Default designs of broken-off bonds, H-bonds, and contacts were not stored in Registry.
  • Voronoi polyhedron function did not consider when atoms were disabled in the "Filter" function.
  • Some errors in context with "Undo" and "Redo" were resolved.
  • Some informations about pictures in the "Details" mode of the thumbnails preview were missing.
  • The location of the POV-Ray executable often failed.
  • "Save" dialog might not appear, if latest or working directory is a network path containing dots.

Enhancements in version 4.0.1

Version 4.0.1 was released on November 10, 2014 and contains several bug fixes:

  • Running the "Undo" command after "Structure/Insert Atom" or another changing of structural parameters caused Diamond to become instable, reporting error messages and sooner or later to crash.
  • "Tools/Mouse Wheeling/Bond Radii": Bonds with style "thin" were not considered as well as bonds being "thick" but having very small radii, e.g. 0.005 Angstroem or lower.
  • "Tools/Mouse Wheeling/Pump Up Or Shrink" could cause trouble or system hang-up.
  • Printing was not available for diffraction diagram and distances histogram in the "Properties" pane.
  • "Zoom" and "Track" did not work in the diffraction diagram.