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New Diamond Version 4.6.0

August 28, 2019

A new version 4.6.0 of Diamond, our software for crystal and molecular structure visualization, has just become available. This new version contains some new or 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.
  • Destroy all or cell edges, or edit or destroy planes or lines
    • "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.)
  • Minor improvements:
    • "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 have been repaired:
    • The command "Build/Destroy/Broken-off bonds" did not delete all of the broken-off bonds (and atoms) under circumstances.
    • Some minor bugs in context with histogram drawing of the "Build/Connectivity" dialog.
    • A thin bond having "dotted" or "dashed" line style was not drawn correctly in the "Bond Design" dialog.
    • The Properties view counted the labels of atoms and bonds even if the associated atoms/bonds had been deleted in the meantime.
    • In POV-Ray export bond labels could have wrong orientation when having the "Align with bond" option. Labels of (already) deleted atoms and bonds could have been exported as visible yet.
    • The color "Automatic" under circumstances was given wrong in dialogs for atom or bond labels as well as on "Background" page of "Layout" dialog.
    • In some cases, an exported structure picture in Windows Metafile (WMF) format could be distorted when using high resolution and/or page size in picture layout settings.
    • The latest value of "broken-off bond" factor was not correctly stored in Diamond's Windows Registry settings.
    • "Save[...]" commands from the "File" menu may report "error code 12290 ..." because of illegal characters in the latest used path (that Diamond has stored in the Windows Registry).
    • The command "Select in Table" (structure picture context menu) did not work for the "Table of reported distances" (or angles, etc.), e.g. to select a distance info belonging to the selected atom.
    • Wyckoff site infos were still missing for several non-standard space group settings, e.g. "Pcmn".
    • Wrong informations about "origin choices" in space group dialog ("Structure/Symmetry...") for space group with Intl. Tables number 59. (Wrong Diamond-internal space group numbers for Pmmn: 5901 and 5902 instead of 5900 and 5901.)
    • Data exchange between input fields and numeric values in several dialogs could lead to wrong results.
    • Origin choices are now also defined for non-standard space group settings.
    • "File/Save As/Save Graphics As" command did not work for the selected thumbnail in Thumbnail preview.
    • Error or unpredicted behaviour when printing or print previewing very narrow text columns in tables, e.g. table of distances and angles (string truncation error).

Diamond version 4 customers should use the online update function (menu "Help/Online update") or check the "Diamond Version 4 Update Page" for alternative update choices.

Diamond Demo Version and Information

If you would like to learn more about Diamond, please visit the corresponding web page where you can also download a demonstration version free-of-charge.