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Diamond Version 4 - Known Bugs

The list of known bugs has started to grow after the release of Diamond version 4.0.0. There is also a list of bug reports/detections of the previous beta version below.

Bugs found or not yet resolved in current version 4.6.8

Please find in the left column the date when the bug was found or reported ("Bug"). If the bug has been fixed (but a maintenance update not yet published), the date when it was fixed ("Fixed") is given, too:

Bugs that have been reported for the current version:
Bug 2023-02-09 TWIN interpreted as atom when reading from Shelx format
A TWIN record in a ShelX file is wrongly interpreted as an atom labelled "TWIN" with undefined element/composition and located at (0, 0, 0).
Workaround: Please remove the lines with the "TWIN" from the file when importing into Diamond.
Bug 2023-01-20 Out of memor error when saving bitmap
The "Save Graphics" dialog, called from "File/Save As/Save Graphics As", may throw an "Out of memory" error or a message "An error occurred when trying to save [...]" when the Anti-aliasing option is active (cf. "Tools/Options", "Rendering" page). The reason is that Diamond needs a temporary bitmap that is up to 4x4 = 16 times larger than the actual target bitmap to perform the rendering at higher resolution than the physical requested resolution.
Bug 2022-08-05 (also 2023-07-31) Sub-menus disappearing
Two users reported that some of the sub-menus in Diamond do not appear or disappear after a fraction of a second, so the commands are not available. The bug was first reported for the "Build"/"Polyhedra" sub-menu and seemed to depend on if/which high-DPI settings are set on the computer.
In detail this is what the first user reported after testing several scalings:
The submenu can not open correctly in three cases:
1) Diamond software window without scaling, and win 10 system -> Settings -> Home -> Screen -> Zoom & Layout 125% (125% this value is recommended for Windows systems).
2) Diamond software window scaling and Zoom & Layout 125%.
3) Diamond software window without scaling, and Zoom & Layout 125%. And scaling and layout 100%.
If the submenu can be opened typically: the Diamond software window is scaled, and the scaling and layout are 100%.
The second user reported that both "Polyhedra" and "Molecules" sub-menus of the "Build" menu disappear, but also the "POV-Ray" sub-menu of the "Tools" menu exhibits a similar phenomenon. (Besides that, there is none left.) This bug is not related to whether atoms were created or not. And it does not depend on which dpi setting is set.
Unfortunately this behaviour cannot be reproduced on the developer's PCs, one of them a Lenovo Yoga 2 Pro with Windows 10 running with 200, 225, or (recommended by Windows) 250 percent. (The submenus appear correctly.)
Older bugs that could not yet be reproduced or resolved:
Bug 2021-02-23 Transparent polyhedron faces and atoms
If you use polyhedra with transparent faces and also draw the atoms (central and/or environmental atoms) transparent, atoms may become invisible (i. e. are swallowed).
Reason is the missing transparency (alpha) buffer in OpenGL. (Overlapping transparent objects will be treated separately in a later version.)
Bug 2020-08-09 (also 2017-nn-nn) Some users reported a strange error that let disappear all atoms and bonds after the bonding sphere of a selected atom group pair has been changed.
Note: Although demonstrated in a video, this could not yet be represented up to now.
Bug 2020-05-14 When working with a document containing a lot of structural parameter sets and a lot of pictures for a parameter set each, the thumbnails' contents in the picture thumbnail view, may be not updated regularly. (Even using View/Update or F5 does not help.) This happens only when the navigation tree is shown, otherwise not.
Bug 2020-04-07 The reflection parameters show Miller indices that deviate from the ones typically shown by other programs, e.g. Lazy Pulverix, at least for space group P32.
Bug 2019-08-15 The Ctrl+N hotkey (which creates a new blank document) does not work whereas the corresponding toolbar button works ok and the general command "File/New.." (which runs a dialog with several options) as well.
Bug 2018-01-18 When you shift a floating (detached docking) window, the window frame leaves a trail until you release the mouse button.
Bug 2016-02-22 Copy/Paste
When you have two structure pictures without translational symmetry ("molecular structures"), and do a copy/paste, the target structure may receive more atoms than you previously copied.
Note: This error could not be reproduced during maintenance for versions 4.1.4/4.2.0.
Bug 2015-11-11 If you are in "Thumbnails Preview" and multiple or all thumbnails are selected, most of the commands are available yet, suggesting that the command each will be applied to all the selected thumbnails. But in most cases, the command is only applied to one picture, that is the picture that was in "Picture Edit View" at the latest.
Note: This error could not be reproduced during maintenance for versions 4.1.1/4.1.2.
Bug 2015-04-02
(Partially fixed)
Unnormalized coordinates
Crystal coordinates deviating heavily from the ideal -1 through +1 range, e.g. "C 164.1234 -180.9876 244.1234" cause trouble and/or hang-up. The reason is that the atom code (which describes the symmetry operations and/or integer cell translations to transform an "asymmetric atom" to its target position in the structure picture) cannot handle more than +/-127 integer units into x,y,z direction. Provided you are able to create a structure picture, when you save that in a diamdoc file and re-open, the atoms will appear at weird positions.
Solution: You should normalize the coordinates or adjust to values not less than -100 and not more than +100.
We try to introduce a "Normalize coordinates" command in the "Atomic Parameters" dialog in one of the next updates 4.1.x.
Bug 2014-11-17 POV-Ray editor DLL problem
"POV-Ray editor not available": Unfortunately, the POV-Ray editor is not included in the installation package that is offered on our Diamond download page (because it does not use the same "AGPL" license) but must be installed separately. This is usually done on the last page of the installation procedure.
If you did not install the editor, you will receive a prompt whenever you start a POV-Ray rendering job ("Download and install editor" or "Disable the editor").
Solution: Choose "Yes" on the prompt. This leads you to a page of the POV-Ray web site where you can download a small package containing some editor DLLs.
Alternatively you can run POV-Ray and disable the editor in the "Settings" sub-menu. Then you will not more be prompted, but the Diamond command "Tools/POV-Ray/Launch Environment..." will fail or show an auxiliary POV-Ray window where you cannot edit the POV-Ray scene file!
Bug 2014-07-11 Sometimes or on some Windows versions, document title does not appear in Diamond application window title bar and not in "Window" menu.


Bugs fixed in version 4.6.8

Version 4.6.8 was released on April 2, 2022.

Bug 2022-03-09 Diamond crash after "Delete structure" and "Undo"
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.
Bug 2022-03-31 Picture thumbnails preview
Several small errors with the "Group Items (i.e. group thumbnails for structures)" command:
- 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.

Bugs fixed in version 4.6.7

Version 4.6.7 was released on February 24, 2022.

Bug 2021-10-05 CIF import
If there was only one dataset in the CIF input file and this dataset was initialized with "data_global", no data were imported.
Bug 2021-12-09 Save dialog Save dialog failure
When you save the structure picture graphics, Diamond saves the path of the latest used folder in the Windows registry and recalls it as default folder for the next call of this command. If this path contains an illegal character (mostly because of an error in transformation of a non-ANSI unicode or multi-byte character), a message "...the path contains an invalid character (#12290, FNERR_INVALIDFILENAME)" is thrown.
This failure could also happen with other Save commands, e.g. when saving reflection data or table columns.
Bug 2022-02-02 Bond length infos
Bond labels and info tip now show 4 rather than 3 decimal places. This avoids standard uncertainties of "(0)".

Bugs fixed in version 4.6.6

Version 4.6.6 was released on September 17, 2021.

Bug 2021-05-nn CIF import
Several bug fixes in the CIF import filter (convert.dll), which have been encountered when preparing a new COD version for Diamond version 5.
Bug 2021-05-11 Data Table Settings dialog
An additional (but blank) column was shown for bond/contact/H-bond connection parameters.
Bug 2021-05-16 Measuring distances or angles when atomic parameter list contains symmetry-equivalent positions
Diamond may terminate ("crash"), if you measure distances, angles, or torsion angles between atoms that have been created from symmetry-equivalent atoms in the atomic parameter list by one of the commands "Build"/"Add Atoms" or "Build"/"Add All Atoms and Bonds".


Bugs fixed in version 4.6.5

Version 4.6.5 was released on April 20, 2021.

Bug 2021-02-26 POV-Ray export or preview
(1) 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).
(2) 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".)
(3) In some cases a wrong color was used when an object had the option "Use background color as fill or line color".
(4) Mixed sites sector representation was not supported. (Solid spheres appeared instead.)
Bug 2021-02-24 H-bond settings
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.


Bugs fixed in version 4.6.4

Version 4.6.4 was released on September 17, 2020.

Bug 2020-04-09 View/Powder Pattern
Table of reflection parameters showed absolute calculated intensity, even if the check mark "Scale intensities to Imax=1000" was set in the dialog "Powder Pattern Settings".
Bug 2020-04-09 Exporting table to PRN format
When you saved (exported) a table, e.g. the table of reflection parameters, into PRN format (a simple text format that uses fixed text widths for a column item each that is filled with blank characters if necessary), items of neighbouring columns could clue each other without blank between.
Bug 2020-05-07 Create H..A bonds (from table of H-bond parameters)
In some cases the command did not find/create H..A (acceptor) bonds.
Bug 2020-05-14 Structure/Bibliographic Data
When changing the journal name via the journal coden in the "Bibliographic Data" dialog, "Publication" page, the journal coden was stored (in the Diamond document) but the full journal name in the data sheet was not updated.
Bug 2020-09-02 New Structure Assistant
Some errors appeared when entering a "molecular" structure (i. e. a structure with orthogonal coordinates and no cell parameters).


Bugs fixed in version 4.6.3

Version 4.6.3 was released on April 7, 2020.

Bug 2020-03-02 Build/Expand
Some bugs with the "Build/Expand..." command and dialog:
- The "Expand" push button did not consider the option "Enable intramolecular bonds".
- The "Contact Now" button is now disabled, if only H..A bonds are to be created but no generic H bond definitions have been enabled on the "Settings" page of the dialog.
- Error in distance calculation when starting an H..A bond from an H atom selected in the structure picture.
- Some setting summary informations have been improved in the "Expand" dialog.
Bug 2020-03-02 Build/Expand
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.
- A warning message now comes up, if none of the H bond and contact definitions under "Build/Connectivity..." have been set disabled.
Bug 2020-03-09 Build/Connectivity
On the "H-bonds" page, when editing the "Standard H-bonds" the existing H bond definitions were not overwritten but simply appended at the end of the definition list.


Bugs fixed in version 4.6.2

Version 4.6.2 was released on February 4, 2020.

Bug 2019-12-01 Start page
The "Save" and "Save As" command were available from the "Start" page, although they should not, since there are useless. (The Start page does not save any document data.)
Bug 2019-12-03 Space group information
A coordinate error for the special position "2a" at mm2 ("0,z,0" instead of "0,y,0") in the setting Im2m of space group #44 could lead to wrong multiplicity and position, e.g. "4c".
Bug 2020-02-01 Disorder
- 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.
Bug 2019-12-16 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.
Bug 2019-06-13 Saving files
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".
  Navigation tree
There were still several synchronization issues between navigation tree (cf. View/Navigation) and structure pictures (or their thumbnails).
Bug 2020-01-30 Problems with data panes
- 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.
- An error could occur when in thumbnails preview mode and distances and angles or powder pattern view was active and no thumbnail was selected.


Bugs fixed in version 4.6.1

Version 4.6.1 was released on November 19, 2019.

Bug 2019-10-29 Determination of molecular units and Dirichlet domains
Theoretical/calculated structures or structures with lot of dummy atoms (e,g, defining vertices of Voronoi polyhedra) could cause Diamond to make lengthy calculations when determining molecular units and Dirichlet domains (atomic environments of the atom sites) or even to hang up or crash. These function now have time-out breaks.
Bug 2019-11-02 Tripos MOL2 format
- This format was not listed in the file formats of the File Open or Structure/Insert From File dialog.
- Bonds from this file format were not correctly imported.
- The "substructure" information in the MOL2 format is now considered, allowing to import structure pairs that have been created and exported from CCDC Mercury using the "overlay molecules" function there.
Bug 2019-11-14 Disorder informations
- In some cases, disorder informations were not correctly stored in a Diamond (diamdoc) document.
- The "PART" information in Shelx format was not considered (both file import and export).
- The "_atom_site_disorder_xxx" were not correctly written into CIF format.
- In PDB format, the "alternate location indicator" was not considered in "ATOM" and "HETATM" records.


Bugs fixed in version 4.6.0

Version 4.6.0 was released on August 28, 2019.

Bug 2018-11-12 Distorted WMF export
When you export a structure picture graphics into WMF (Windows Metafile) format (File/Save As/Save Graphics As command), the picture may be distorted when opened in a graphics program like MS Paint or when imported into e.g. MS Word, especially when you use dimensions with a height larger than the width. E.g. 600 x 1920 is strongly distorted, whereas 600 x 1200 or even 120 x 1200 px look ok.
Bug 2018-11-04  Broken-off bonds
- The command "Build/Destroy/Broken-off bonds" did not delete all of the broken-off bonds (and atoms) under circumstances.
- The latest value of "broken-off bond" factor was not correctly stored in Diamond's Windows Registry settings.
Bug-2018-11-07 Some minor bugs in context with histogram drawing of the "Build/Connectivity" dialog.
Bug-2018-11-nn The color "Automatic" under circumstances was given wrong in dialogs for atom or bond labels as well as on "Background" page of "Layout" dialog.
Bug-2018-08-09 A thin bond having "dotted" or "dashed" line style was not drawn correctly in the "Bond Design" dialog.
Bug-2018-11-nn The Properties view counted the labels of atoms and bonds even if the associated atoms/bonds had been deleted in the meantime.
Bug-2018-11-nn 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.
Bug-2019-06-13 "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).
Bug-2018-12-31 "File/Save As/Save Graphics As" command did not work for the selected thumbnail in Thumbnail preview.
Bug-2019-06-29 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.
Bug-2019-01-nn Space group infos
- 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.)
- Origin choices are now also defined for non-standard space group settings.
  Data exchange between input fields and numeric values in several dialogs could lead to wrong results.
  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).


Bugs fixed in version 4.5.3

Version 4.5.3 was released on October 31, 2018.

Bug 2018-10-nn POV-Ray
(1) If the POV-Ray rendering engine casts error or warning output, this is now shown in a message box.
(2) 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.
(3) 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.
Bug 2018-10-nn In certain cases, the interior of atoms, bonds, and polyhedron faces was not correctly drawn when using the special filling options "Background color" or "No Fill".
Bug 2018-08-19 POV-Ray
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").
Bug 2018-08-08 POV-Ray
(1) Rendering from a structure without translational symmetry (no cell, no space group, atoms with Angstroem coordinates) could fail (no output at all).
(2) Thin lines (bonds, cell edges, base vectors) with zero (mm) width could be hardly or even not visible in POV-Ray output.
(3) Sometimes POV-Ray created an empty picture when exporting a "molecular structure" (i.e. structure with no translational symmetry) due to invalid cell axes objects.
Bug 2018-06-15 In the "Properties" pane (bottom right), using the option "Distances around selected object(s)", the central atom itself could appear in the list of distances around a selected atom.
Bug 2018-06-08 The command "Expand via H-Bonds" (in the context menu of the table of H-bonds) in some cases created not all neighbouring molecules.
Bug 2018-05-25 POV-Ray
Broken-off bonds were not shown correctly, i.e. not shortened correctly, in a POV-Ray picture, if you exported from an older "diamdoc" document (created with Diamond version 3 or 4.0.x).
Bug 2018-04-26 The color picker dropdown window (which opens when clicking a color selection button, e.g. "Fill" or "Border" color in the "Atom Design" dialog) was cut at the bottom if there was more than one row of "recent colors" (above "Define Color...").

Bugs fixed in version 4.5.2

Version 4.5.2 was released on April 25, 2018 and fixes a bug that affects data exchange in multiple dialogs.

Bug 2018-04-16 Change of numeric values in dialogs not accepted
The exchange and validation of numeric values in dialogs could lead to wrong results. For instance in the "Picture Settings" dialog, on the "Representation" page: If you changed the value in the "Bond tapering factor" input field and then pressed OK or Apply Now, the value might be reset to the previous value or even changed to a different (wrong) value.

Bugs fixed in version 4.5.1

Version 4.5.1 was released on January 23, 2018 and fixes a bug with icons and other screen elements being too small on high-dpi devices.

Bug 2018-01-19 Small icons etc. on high dpi screens
Version 4.5.0 had an issue with high-dpi screens, e.g. "4K" screens etc. Toolbar icons and tab bar, title bars etc. were too small. Compare this screenshot made on a Lenovo Yoga 2 Pro (3200 x 1800 px on 13.3 inch screen).

Bugs fixed in version 4.5.0

Version 4.5.0 was released on January 18, 2018 with only some minor bug fixes in context with new added functions. Bug fixes will continue in minor updates 4.5.x.

Bugs fixed in version 4.4.1

Version 4.4.1 was released on September 11, 2017.

Fixed 2017-07-14 CIF import
If symmetry operations were given and a space group number, it could happen that the wrong setting was assigned, even if the symmetry operations exactly defined the correct setting, e.g. the standard setting "Pnma" was assigned, even if the symbol "Pnam" was given along with the symmetry operations for Pnam.
Fixed 2017-05-11 Define molecules
In some cases, the automatic determination of molecular units and polymeric parts from the atoms of the atomic parameter list could lead Diamond to hang up, especially for very large cells, many atoms with defect S.O.F. and/or "unreasonable" bonding spheres/connectivity. Now there is a time out limit, and an error is displayed in the "Build/Molecules/Define Molecules" dialog.
Fixed 2017-08-12 File/Save As/Save Graphics As
If the option "Transparent" was active in the "Picture/Layout" dialog, ("Background" page), gray polyhedron faces (black with transparency 0.5) could become opaque black when saved into a bitmap file (BMP, PNG, JPG etc.).
Fixed 2017-08-21 File/Save As/Save Graphics As
If the anti-aliasing option was active (cf. "Tools/Options" dialog, "Rendering" page), part of the memory allocated to create the anti-aliased target bitmap was not released, leading to an out of memory error after several saving operations.
Or if there is not already an out of memory error, the depth order of the atoms, bonds and other objects could be wrong, because OpenGL was unable to allocate memory for its z-buffer.
Fixed 2017-08-22 Copy Graphics
When you ran the command "Copy Graphics" from the context menu of the structure picture, the bitmap memory (that is copied to the Windows clipboard) was not removed from memory, which led to out of memory error after multiple copying commands.

Bugs fixed in version 4.4.0

Version 4.4.0 was released on May 12, 2017.

Fixed 2017-03-23 Space group definitions
- The Int. Tables space group number was often given an arbitrary number, if the space group was not (yet) defined or the selection of a space group failed or was cancelled.
- Previously entered space group symbols were not stored in the dropdown list of the "New Structure Assistant".
Fixed 2017-04-17 Change of cell parameters or space group
Dirichlet domains (available from the "Build"/"Atomic Environments" command) were not reset after changing cell parameters or space group ("Structure"/"Cell Parameters" and "Space Group", rsp.).

Bugs fixed in version 4.3.2

Version 4.3.2 was released on March 16, 2017.

Fixed 2017-03-09 Powder Pattern view
In "View/Powder Pattern" view, the diffraction diagram did not reflect a change in the 2theta range, e.g. by "Settings" dialog.
Fixed 2017-02-28 Distances and Angles view and Powder Pattern view
Sorting of the table of distances/angles and reflection parameters, rsp., did not work and could cause Diamond to report an error message or to stop working.
Fixed 2017-02-28 When you ran the "Settings" dialog for a table of atomic parameters or created atoms etc., and changed the sorting to "No sort", the arrow indicating the sorting direction was still visible in the corresponding column's header.
Fixed 2017-02-16 Atomic Parameters dialog
If an atom was selected in the structure picture, the "Atomic Parameters" dialog did not pre-select the corresponding atom (site) in the parameter list.
Fixed 2017-02-07 POV-Ray interface
The search for the POV-Ray engine has been improved with the possibility to enter the path to "pvengine.exe" (or "pvengine64.exe" on 64-bit Windows) manually.
Fixed 2017-01-11 Automatic picture creation
When creating a picture automatically (e.g. during file import or by command "Picture/Create Automatically"), it could happen that H atoms got the main color black assigned, although the background was dark or black.
Fixed 2017-01-11 Shelx import
In some cases, site occupation factors were converted incorreclty when importing a structure from a Shelx INS or RES file.

Bugs fixed in version 4.3.1

Version 4.3.1 was released on January 10, 2017.

Fixed 2016-12-12 Select in Table
The "Select in Table" command in the context menu of the structure picture did not take affect when the table of created molecules was displayed, i.e. the molecule belonging to the selected atom or bond was not selected in the table.
Fixed 2016-12-11 Atom Group and Site Designs dialog
When you defined atom designs on atom site level in the "Atom Group and Site Designs" dialog and then added (dummy) atoms or made other changes in the atomic parameter list (add, remove, shift atoms), an error message "An invalid argument was encountered" could appear when calling "Picture/Atom Designs...". (It did not happen when editing design of individual atoms.)
Fixed 2016-12-10
Fixed 2016-12-30
Find neighbouring atoms
- An error message could occur when you ran the "Find neighbouring atoms" command (toolbar or Shift+Ctrl+X) multiple steps *and* ran "Undo" or "Redo" one or more times.
- Using the command with polymeric structures could become a lengthy task or hang up the program.
Fixed 2016-12-02 Contact definitions could get lost
If you made changes at the atomic parameter list or added a (dummy) atom (e.g. using the "Structure/Insert Atom..." or "Build/Polyhedron/Construct Polyhedron..." command) the contact definitions in "Build/Connectivity", "Contacts" page, could get lost. (H-bond definitions did not get lost but their checkmarks got cleared.)
Fixed 2016-10-14 Paste Polyhedra
When you created a polyhedron (that had been copied with "Build/Polyhedra/Copy Polyhedron") with the command "Build/Polyhedra/Paste Polyhedra" around a symmetry-equivalent (central) atom, the corners of the polygon(s) could be disordered, e.g. a hexagon could look like a star.
Fixed 2016-12-21 Polyhedra in flat mode
- If you had defined a (pseudo-)polyhedron with one face (polygon) only, this single face was invisible in flat mode, if the "back" side of the face was to be shown, depending on the current orientation.
- If the ligand atoms of a polyhedron had ellipsoid model, the polygons' corners could be drawn incorrectly.
Fixed 2017-01-02 Coordination Spheres and Fixed Spheres
Some minor bugs in the dialog "Build"/"Coordination Spheres" and with the command "Fixed Spheres Directly".

Bugs fixed in version 4.3.0

Version 4.3.0 was released on November 29, 2016 with only some minor bug fixes in context with the two new added functions. Bug fixes will continue in minor updates 4.3.x.

Bugs fixed in version 4.2.2

Version 4.2.2 was released on August 2, 2016.

Fixed 2016-07-21 Grab mode (Edit menu)
- When grabbing an atom or bond, Diamond could crash. (Small but fatal error in a format string for the status bar info about the atom/bond being grabbed).
- When grabbing for a while (well, provided you did not catch an atom/bond under the mouse cursor), the picture could disappear (due to an error in the orientation matrix).
Fixed 2016-06-02 Table (data pane)
When adding a new column (using Table Settings dialog), this column had (almost) zero width, so you had to drag the header to enlarge them to a reasonable size.
Fixed 2016-07-28 The "Build/Molecules/Find Molecule" command also considered (but should not) polymer fragments.
Fixed 2016-07-27 When right-clicking in Picture Tab Bar (above picture) or Picture Link Bar (below picture) the context menu showed wrong commands, amongst them the command to delete a picture (which should not be available in that context).
Fixed 2016-08-01 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 (or was moved or renamed).
Fixed 2016-07-28 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).
Fixed 2016-07 Several bugs in the "Thumbnails preview" (multiple pictures in a document) when deleting one or more pictures, amongst them:
- Deleted pictures were not removed from the "Next"/"Previous picture" as well as "Recent pictures" command list.
- Picture count not updated in the thumbnails header as well as in the table of structures.
- You now receive a warning message, if you try to delete all pictures associated with a structure. (That is because - at least - one picture must remain left for a structure.)

Bugs fixed in version 4.2.1

Version 4.2.1 was released on July 15, 2016.

Fixed 2016-06-02 Table of created atoms
When sorting for atom coordinates, Diamond accessed the wrong coordinate, e.g. y-coordinate when sorting for x-coordinate, etc.
Fixed 2016-07 Thumbnails preview
Several bugs in the thumbnail preview (document with multiple pictures and/or structures), especially in context with the option to show only the pictures of the "selected structure" (rather than all pictures of the document).
Fixed 2016-07 "Insert From File" command (Structure menu)
- Function could crash when the file to be inserted contained multiple (Diamond) pictures.
- In some cases, automatic picture creation did not work after inserting one or more structures into the active document.
- Import Assistant now does not more offer, if and how to create pictures when you insert a Diamond picture file.
- The thumbnail of the picture generated from the inserted file sometimes did not show the right color coding.
Fixed 2016-07-15 "An invalid argument was encountered" message appeared when changing between pictures (or structures in the Structure Table) while reflection parameters or distances table were shown in the data pane.
Fixed 2016-07-15 The "Atom list" (cf. "View/Atom List") did not update when changing between pictures.

Bugs fixed in version 4.2.0

Version 4.2.0 was released on May 31, 2016.

Fixed 2016-03-25 "Build/Polyhedra/Voronoi Polyhedra..." did not backup the previous condition, so the built polyhedra could not be "undone" or "redone".
Fixed 2016-03-28 "Build/Atomic Environments..." dialog: A drawing error in the distance histogram of the atomic environment.
Fixed 2016-04-03 The following commands of the "Build" menu did not save a thumbnail bitmap of the previous state (for "Undo"/"Redo" command or docking window): "Build/Fill/Box..." and ".../Sphere..." as well as "Connect Atoms directly" and "Insert Bonds directly" (toolbar icons).
Fixed 2016-05-17 Faces of Voronoi polyhedra were not represented correctly in flat mode (while it worked ok in rendering mode).

Bugs fixed in version 4.1.4

Version 4.1.4 was released on March 21, 2016.

Fixed 2016-02-21 When you created a structure picture automatically, the option "Avoid duplicate atom main colors" was ignored, if the picture was in flat (non-rendering) mode.
Fixed 2016-03-02 Transform pasted fragment
When you pasted a (previously copied) fragment into a structure picture and then used one of the transformation commands ("Structure"/"Transform" sub-menu) to shift and/or rotate the pasted fragment, Diamond could crash when you were done with the shifting/rotating.
Fixed 2016-03-03 Construct polyhedron
When you constructed a polyhedron with "Build/Polyhedra/Construct Polyhedron" with the option to create a dummy atom as center, the central atom was placed in (0,0,0) rather than in the center of the selected atoms.
Fixed 2016-03-10 Sorting error in formula sum: Two-letter element symbols could appear before one-letter symbols, e.g. "Fe" before "F".
Fixed 2016-03-16 Adding and Removing translational symmetry
If you changed between translational and non-translational symmetry, using slightly different cell parameters, the message "An invalid argument was encountered" could appear.
Fixed 2016-03-18 Edit/Paste
After pasting a fragment into a structure picture and then adding one or more bonds to the fragment could cause an error message or termination of the program.

Bugs fixed in version 4.1.3

Version 4.1.3 was released on February 22, 2016.

Fixed 2016-01-18 A bug in the COM/OLE interface of Diamond ("Copy/Paste") has been repaired. When running the "Edit/Copy" command (or Ctrl+C) to copy the current structure picture to the Windows clipboard in order to paste it into a container document, e.g. a word processor document, this bug could cause Diamond to crash and/or the container application, e.g. Microsoft Word, to report an error or to hang-up for a while. This happened when trying to paste the "Diamond 3/4 document" object from the Windows clipboard (using "Paste Special") or simply Ctrl+V. It did not happen when choosing the "Windows Metafile" format in the "Paste Special" dialog.
Fixed 2016-01-22 When editing the atomic parameter list (command "Structure"/"Atomic Parameters...") and introducing a mixed site component, Diamond could report an error or even crash later when running certain Build commands. That is because the atom sites' atomic environments were not updated correctly.
Fixed 2016-01-28 In some cases the "Properties" pane was (nearly) invisible when you ran the command "View"/"Properties". (Its height was not adjusted to a reasonable value.)
Fixed 2016-01-28 Expanding the structure picture view (and collapsing the data and properties view) could reset the column widths in the properties view to zero. When re-expanding the data/properties view again, the properties could become invisible due to zero column widths. (You had to run "Auto-size columns" from properties view's context menu.)
Fixed 2016-02-12 When running "Undo" or "Redo" (Edit menu), Diamond could report an error or crash, when the undo/redo operation changed between atomic parameter list with and without mixed sites.
Fixed 2016-02-17 When you changed to "Powder Pattern" view in Diamond, then saved your document, Diamond was unable to open this document later. (This is because Diamond tries to restore the "Powder Pattern" view when opening the document - and failed due to a bug.)

Bugs fixed in version 4.1.2

Version 4.1.2 was released on January 4, 2016.

Fixed 2014-07-11 The command "Structure"/"Add Connection" did not yet regard H..A-bonds.
Fixed 2015-12-29 If you run the command "View"/"Powder Pattern" (or use the corresponding toolbar button), some of the commands in the "Move" menu (or the corresponding toolbar buttons) became disabled. They could not be re-enabled, even if you clicked into the structure picture again. The same happened for "View"/"Distances and Angles".
Fixed 2015-12-18 If you have a structure picture with cell corners and then removed cell symmetry. ("Structure/Remove Translational Symmetry"), then selected a "cell corner" (i.e. a dummy atom that formerly was a cell corner) and destroyed that atom, an error message occured and Diamond showed strange behaviours thereafter.
Fixed 2015-12-18 The powder pattern calculation function obviously did not correctly reply to changes caused by "Remove/Add translational symmetry". This also happened when you ran "Undo" or "Redo" after removing/adding translational symmetry.
Fixed 2015-12-18 When you copied a diffraction diagram to the Windows clipboard (via diagram's context menu) and pasted it into a word processor, the labels at both x- and y-axis were partially clipped.

Bugs fixed in version 4.1.1

Version 4.1.1 was released on December 16, 2015.

Fixed 2015-11-16 Printing and print preview did not work (but an empty sheet appeared) in thumbnails preview, "Content" mode. It worked and works ok in "Tiles" and "Details" mode.
Fixed 2015-11-13 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").
Fixed 2015-12-16 "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...".

Bugs fixed in version 4.1.0

Version 4.1.0 was released on November 6, 2015.

Fixed 2015-10-22 Initialization error in atomic environment creation
If there was no atom at all inside a 10 Angstroem sized search sphere around an atom site, the initialization of the atom sites' environments failed, and thus the reading of a (e.g. CIF) file could fail at all.
Fixed 2015-09-24 Lasso selection
The "Lasso Selection" mode ("Edit" menu) could leave markers in the structure picture when you terminated it with Escape without having defined a lasso (i.e. a closed polygon). This incorrect termination could also make it impossible to open menus or click toolbar buttons with the mouse thereafter.
Fixed 2015-10-15 Atom [group and site] Design dialog and Bond and Contact Design dialog
(1) the "Fragmentation" input field showed "255" rather than a blank field only, if the value was invalid or ambiguous.
(2) Some "spin buttons" (up/down arrows) did not work correctly.
Fixed 2015-09-24 Neighbourhood Preview
The command "Tools"/"Neighbourhood Preview" incorrectly also considered bond objects as centers, although only atoms should be addressed.
Fixed 2015-10-15 "Build/Connectivity" dialog
No histogram at all was drawn, if there was no interatomic distance within the currently visible range for the selected atom group combination.
Fixed 2015-10-26 Default design for contacts and "other bond-like" objects was not stored correctly in Diamond document.
Fixed 2015-10-26 Default polyhedron design was not restored correctly when running "Undo" or "Redo".
Fixed 2015-10-30 Changing double buffering or dpi-resolution in "Tools"/"Options" dialog did not affect the current structure picture view (but was considered after next start of Diamond).

Bugs fixed in version 4.0.5

Version 4.0.5 was released on September 12, 2015.

Fixed 2015-09-09 Crash when clicking in table in data pane
At least one user reported that Diamond (on Windows 10) crashes whenever you click into the table in the right data pane, e.g. the "table of created atoms".
The crash happens when you click on a row in the table - regardless if it is the table of created atoms or created bonds or atomic parameters or reflection parameters (or ...). It does not happen when you click into other lists, e.g. the list in the Properties view.
Fixed 2015-05-23 Copy/paste of a single atom
When using a structure with no translational symmetry (a "molecular structure"), an error may occur when copying and pasting a single atom into a picture:
(1) The pasted atom is not drawn unless you refresh the picture e.g. by rotating.
(2) The position of the pasted atom is too close to the source atom's position.
Fixed 2015-08-11 Copy/paste and Transform
Several bugs in the functions that paste a fragment consisting of one or more atoms and bonds of a (previously copied part of) another picture (cf. "Edit/Paste") and rotate and/or shift the pasted fragment have been resolved:
(1) The data sheet was not updated to reflect the pasted atoms in the parametet list.
(2) The previous structure picture was not backuped for "Undo".
(3) The previous selection of atoms is now reset and only the pasted atoms, bonds, etc. are now marked.
(4) The distance of the pasted fragment from the already existing atoms in the structure picture is now bigger than before.
(5) The rotation and/or shifting of the pasted fragment (cf. "Structure/Change Position" sub-menu) was rather slow and the coordinates in the Properties view were not updated.
Fixed 2015-08-12 Copy/paste of pictures and/or structures
(1) If a new structure data set is created in your document (as result of pasting a structure or picture by doing "Edit/Paste" in the picture thumbnail view), its color was black when using the "Color coding" option (cf. "View/Color Coding").
(2) The picture thumbnail (of the pasted structure) was not removed when you ran an "Undo" after the pasting operation.
Fixed 2015-08-14 Undo/Redo
(1) Sometimes the color coding (cf. "View/Color Coding") was not restored correctly after "Undo" or "Redo".
(2) The definition of molecular units (cf. "Build/Molecules/Define Molecules...") was not backuped for "Undo".
(3) The re-assignment of a picture to the original structure did not work properly when doing "Undo" after "Structure/Separate Structure".
Fixed 2015-08-17 Expand selection
The command "Edit/Expand Selection" did not work for a molecule, if only a bond but no atom (of that molecule) was selected.
Fixed 2015-08-17 Unit cell axes a,b,c
The back parts of the cones at the peaks of the unit cell axes a,b,c were not drawn.
Fixed 2015-08-11 Zoom into rectangle in diffraction diagram
If the rectangle (that you draw with the left mouse button pressed) lies completely outside the diffraction diagrams current lower and upper 2theta limits, the program could crash.

Bugs fixed in version 4.0.4

Version 4.0.4 was released on August 10, 2015.

Fixed 2015-07-21 VRML export
- Bonds inside polyhedron are not hidden, if (default) option "Hide bonds between central and ligand atoms" is active.
- Two-colored bonds are not supported but appear simply black.
Fixed 2015-07-17 POV-Ray export
Atoms at invisible ends of broken-off bonds appear yet in the POV-Ray scene file.
Fixed 2015-05-29 Structure Picture Assistant
When starting Diamond with a non-Diamdoc file (CIF etc.) as parameter, e.g. by double-clicking a CIF file (provided "CIF" has a file association with Diamond) and the "Structure Picture Assistant" is launched after import of the CIF file, the underlying splash screen causes the assistant to close.
Fixed 2015-05-12 Memory overflow when rotating with cursor keys
If you use the cursor (or PgUp/PgDn) keys to rotate the structure excessively, the memory of your computer may overflow. Reason is that every single rotation step is backuped for "Undo"/"Redo" functionality. This does not happen when you do the rotation with the mouse instead.
Fixed 2015-05-07 "Add atom" in "Atomic Parameters" dialog
When adding an atom to the existing atoms of the parameter list, some atoms in the structure picture may become misplaced and/or assigned to the wrong (i.e. the new added) atom site.

Bugs fixed in version 4.0.3

Version 4.0.3 was released on May 6, 2015.

Fixed 2015-04-16 Transform Toolbar
The "Transform" toolbar (containing the commands from the "Structure/Transform" sub-menu) does not appear. The command "Transform" in the "View/Toolbars" sub-menu is disabled. Some of the commands in that sub-menu appear twice, the first enabled, the second disabled each.
Fixed 2015-04-15 Distances/angles table and reflection parameters table
The context menus for both tables are not available, so that export of [selected] rows is neither available via clipboard ("Copy") nor via "Save Table As..." command. "Copy" is also disabled in the "Edit" main menu.
Fixed 2015-05-04 Properties pane
There was no or the wrong info for the option "Dirichlet domain", if table of polyhedra was active above.
Fixed 2015-05-05 Voronoi polyhedra
- In some cases the "Add Voronoi Polyhedra" function ("Build/Polyhedra") now creates too many corners and faces or even fails to construct the polyhedron building due to unreasonable corners.
- "Voronoi polyhedra" dialog: Voronoi polyhedra can now be created around multiple selected (central) atoms.
Fixed 2015-04-16 Import of XYZ file
When you open a structure file containing non-crystallographic data, e.g. an XYZ file with just the atoms in orthogonal coordinates, the "Picture Start" options ("Options" dialog, "Tools" menu) do not work correctly - but obviously automatically create one or more molecules (with bonds, although not listed in the input file) from the atoms.
Fixed 2015-04-23 Message boxes when calling a POV-Ray command
When you run one of the commands in the "Tools/POV-Ray" sub-menu, a series of message boxes pops up protocolling the localisation of the POV-Ray executable. This is auxiliary code and should not appear in the normal release version (and will be removed in the next update).

Bugs fixed in version 4.0.2

Version 4.0.2 was released on March 5, 2015.

Fixed 2015-03-04 Create H-Bonds dialog (Build menu)
- The setting "Generic" did not work, only the "direct definition" worked.
- The dialog did not check, if at least one atom site or group was checkmarked as donor or acceptor, rsp.
Fixed 2015-03-04 Expand dialog (Build menu)
- The checkboxes "Create D..A contacts from H-bond definitions" and "Create H..A bonds" (on the "Build" page of the dialog) did not work.
- Latest settings (of the checkboxes on the "Build" page) were not stored in Registry.
- Results (how many contacts and atoms created) are now shown in the status bar when "Apply Now", "Add Contacts Now" etc. buttons are clicked.
- "Create D...A contacts" and "Create H...A bonds" are now disabled, if the sphere setting on the "Settings" page uses a pre-defined contact sphere rather than the "generic" settings of H-bonds and contacts made in the Connectivity dialog.
Fixed 2015-02-03 Lost broken-off atoms
If you had broken-off bonds in your picture and deleted some atoms, the (invisible) atoms at the broken-off ends each could remain as zombies in the structure picture. Though invisible they could be selected, appeared in the table of created atoms, and were considered when running "Adjust" command or "Adjust automatically" option.
Fixed 2015-02-04 Broken-off Bonds dialog: Some errors resolved:
- Combobox "Apply to" was not correctly initialized for command "Create broken-off bonds directly"
- "Destroy broken-off bonds" sometimes even deleted the (visible) central atom of the broken-off bond
- A message box now appears, if normal bonds are to be converted into broken-off bonds, since this works only, if atoms are selected.
Fixed 2015-01-29 Bond etc. designs
The standard bond design was stored in Registry but not the default design for H-bonds, broken-off bonds, and non-bonding contacts.
Fixed 2015-01-20 Voronoi polyhedra
- "Voronoi Polyhedron" dialog ("Build"/"Polyhedra" sub-menu): The table of neighbouring atoms now considers, if a filter is active ("Build"/"Filter").
- In certain cases, neighbouring atoms were not correctly sorted, leading to wrong (too far away) neighbouring atoms.
Fixed 2014-11-18 Undo/Redo
- Command "Structure/Insert Atom..." was not restored correctly with Undo/Redo.
- Filter ("Build"/"Filter...") settings were not restored correctly after Undo or Redo.
- Empty "Undo"/"Redo" thumbnail when a different view than structure picture view had the input focus, e.g. a selected thumbnail in thumbnail preview.
- Thumbnail pictures missing for functions "Construct Polyhedron" and "Atomic Parameters" (if one picture for the changed structure parameter set).
- A multi-frame symbol shows actions that applied to more than one single picture only.
Fixed 2014-11-12 Thumbnail preview
Some informations were still missing in the "Details" view of the structure picture thumbnails view:
- hkl values of the current viewing direction.
- the current layout of the picture.
- the current projection of the picture.
Fixed 2014-11-11 Last used type of table was not stored in Registry. So whenever you pressed the toolbar button "View Data Table", it started with the table of atomic parameters.
Fixed 2014-11-18 POV-Ray
- Error resolved in the function that tries to locate the "pvengine.exe" or "pvengine64.exe" on your hard disk.
- If the POV-Ray's editor DLLs have not been installed on your computer, a special error message now appears when you run "Tools/POV-Ray/Launch Environment...".
Fixed 2015-02-27 Commands "File/Save/Save Structure As" and "Save Graphics As" failed (no "Save" dialog coming up), if Diamond tried to save a structure or graphics, rsp., from a new document on a network drive containing dots, e.g. "\\\user\dir\".
Fixed 2014-11-11 "What's New" part of the online help file updated with links to the dialogs' context-sensitive online help pages each.

Bugs fixed in version 4.0.1

Version 4.0.1 was released on November 10, 2014.

Bug 2014-11-06
Fixed 2014-11-07
This is a severe bug: If you run the "Undo" command after changing structural parameters or the command "Insert Atom", Diamond gets instable, reporting error messages and sooner or later will crash.
Bug 2014-10-31
Fixed 2014-11-06
"Tools/Mouse Wheeling/Bond Radii": Bonds with style "thin" are not considered, that means enlarging the radius takes no affect. This affects also bonds with "thick" style but small radius, e.g. 0.005 Angstroem or lower.
Bug 2014-10-31
Fixed 2014-11-08
"Tools/Mouse Wheeling/Pump Up or Shrink": Sample file "PCD-PtO2_Pt3O4_RhO2.diamdoc", structure "250930", picture "Unit cell projection with bonds": If - for instance - the central Pt atom is selected and you run the mentioned mouse wheeling command, Diamond crashes.
Bug 2014-10-30
Fixed 2014-11-10
Printing functions for the following graphics in the Properties view not available:
- Diffraction diagram.
- Distances histogram.
Bug 2014-10-30
Fixed 2014-11-09
Diffraction diagram (in Properties view): The functions "Zoom" and "Track" do not yet work.

Bug list of Diamond beta test

Please find below a list of bugs that were found/reported during the beta test and have been fixed in the meanwhile ("Fixed 2014-mm-dd").

Fixed 2014-04-17 Error in Thumbnail Preview corrected.
Fixed 2014-04-19 Several errors in coordinate system drawing function (rendering mode) corrected:
- Dimensions of axes in Angstroem and not in centimeters!
- Distances between labels and axes corrected.
- Lengths of axes adjusted to avoid axes growing through cones.
Object info for coordinate system extended (properties view).
Fixed 2014-06-04 Transparency of bonds was not exported (correctly) to POV-Ray.
Fixed 2014-06-26 Structure list settings dialog (selection of columns) was not open when calling "View"/"Structures"/Settings...".
Structure Info Bar was not updated when changing columns in structure list and then changing to structure info bar view.
Fixed 2014-06-27 "New Structure Assistant": Title of new structure data set not displayed in last page of assistant.
Fixed 2014-06-28 No Undo/Redo functionality for command "Structure"/"Separate Structure".
Fixed 2014-07-08 Context menu for Table of distances/angles and Powder Pattern was not updated when switching from data sheet to e.g. distances table.
Fixed 2014-07-15 Picture Creation Assistant: Wrong page when going back from packing diagram settings.
Fixed 2014-07-29 Table of bond parameters: "Select Bond(s)" does not mark or marks wrong bonds as selected in the structure picture.
Fixed 2014-07-29 Color coding does not work after "Structure"/"Separate structure" command. New/separated structure data set uses black color.
Fixed 2014-07-30 "View"/"Previous Picture" or "Next Picture" fails, if you switch to the first picture of the next structure or to the last picture of the previous structure.
Fixed 2014-08-14 "View"/"Full Screen": The full screen view did not cover the whole screen but left some (gray) space at the bottom.
Fixed 2014-09-19 "Tools"/"Mouse Wheeling"/"Atomic Radii": Since the mouse wheeling mode "Atom Radii" does not change ellipsoid sizes, Diamond could hang up, if some (but not all) of the (selected) atoms were ellipsoids but the remaining atoms were balls or part of wires or sticks.
Fixed 2014-09-22 "Edit"/"Grab Mode" and "Tools"/"Mouse Wheeling" modes did not backup the picture conditions, so that changes could not be restored with the "Undo" and "Redo" command.
Backup also updated for "Build"/"Polyhedra"/"Voronoi Polyhedra" command.
Fixed 2014-09-23 "View"/"Navigation": Items for "data sheet", "distances and angles" and "powder pattern" have been removed, since these are now useless, because data sheet, distances/angles table and diffraction table/diagram, rsp., are now positioned right beneath the structure picture(s) view.
Fixed 2014-09-24 Document opening and saving: Some objects, e.g. Voronoi polyhedra were not stored (or not stored correctly) in a Diamond document.