Differences

This shows you the differences between two versions of the page.

--- changelog [2026/07/13 19:44] – Michael Böhme
+++ changelog [2026/10/18 16:36] (current) – Michael Böhme
@@ Line 1: / Line 1: @@
-====== Changelog ======
+====== Changelog (Beta) ======
 ~~NOTOC~~
+===== v2026.10.0 – 2026-10-18 =====
+This big update focuses on polishing and optimizations for the upcoming (demo) release.
+=== New ===
+  * A basic measurement tool for distances, angles, and dihedral angles has been added.
+  * A new ''General'' category in the ''Navigator'', together with new entry pages ''Styles'' and ''Unit Cell''.
+  * Atoms and other objects can be copied and pasted via the clipboard.
+  * Added a hotkey for the settings window (''Ctrl+,'').
+  * Boxes now have vertices at the corners.
+  * Bond and bond angle list can now be exported into LaTeX format.
+  * Command line parameter ''--remove-desktop-entry'' to uninstall desktop entries (Linux).
+  * d-spacing calculator in the ''Inspector'' of an Unit Cell.
+  * Dialog windows ''Paste Special'' and ''Paste View Special'' with options.
+  * Display the number of grid points in surface/electron density calculations.
+  * Dynamic resize of the alpha buffer for transparency reduces the amount of VRAM.
+  * ''Expand All of the Same Element'' in the right-click atom popup menu.
+  * Global sliders for scaling of boxes, lines, and vectors in ''Styles''.
+  * Global surface properties (iso-value, colors, opacity, bounding box) in ''Styles''.
+  * Notification when no CShM reference data are available for a given coordination number.
+  * Rendered images can automatically be cropped.
+  * Shading (SSAO) settings can now be changed per structure.
+  * Short table header variants for the atom, bond, and bond angle list.
+  * Show estimates of VRAM usage and raw image size for image rendering.
+  * Symmetry operations are now stored in shapeXT files.
+  * Symmetry operation calculator in the ''Inspector'' of a symmetry operation.
+  * Preview sizes can be adjusted via a right-click popup menu (small, medium, large).
+  * Vector arrows now offer significantly more properties for visual customization.
+  * Windows build is now digitally signed.
+=== Changed ===
+  * ''Copy View Special'' has been refactored to ''Paste View Special''.
+  * Enabled PIE for the Linux version.
+  * Faster loading time of larger files.
+  * General overhaul of the user interface to ensure consistency.
+  * Improved algorithm for clearing the alpha buffer.
+  * Improved alpha buffer performance for GPUs that do not support atomic 64-bit operations.
+  * Improved performance for calculating the electron density.
+  * Improved performance for loading and saving larger shapeXT files.
+  * Improved handling of PNGs with embedded structures.
+  * Improved initial MSAA level and transparency buffer size for better out-of-box-experience on lower-end hardware.
+  * Improved macOS system menu integration.
+  * Improved SSAO for higher render performance and visual quality.
+  * Improved the ''Add Vector'' dialog window.
+  * Importing surface data deselects old objects and selects the imported objects.
+  * Increased the default ZCW grid size to 12 (VSA).
+  * Increased the number of hardware threads for font atlas generation.
+  * Hotkey for ''Exit'' to ''Cmd+Q'' on macOS version.
+  * Limit initial grid resolution for large unit cells in surface calculations.
+  * Made the table header in the ''Navigator'' always visible.
+  * Minor shader optimizations.
+  * Moved background settings into the new ''Styles'' entry.
+  * Moved BVS settings into the category Chemistry.
+  * Only a single log file ''shapeXT.log'' is written.
+  * Reduced default intensity of the hover and inspection colors.
+  * Reduced default network timeout to 2s.
+  * Reduced maximum edge radius for boxes to 0.5.
+  * Renamed the ''Gallery'' window to ''Previews''.
+  * Respect polyhedra vertices when the camera zoom is reset.
+  * Slightly changed the default light settings.
+  * Updated internally used libraries.
+=== Fixed ===
+  * Alignment of the structure preview in the image rendering dialog.
+  * Atoms exhibited charge values of zero after loading a shapeXT file.
+  * Boxes and surfaces could not be selected with a selection rect.
+  * Calculated surface and electron density surfaces do not have a custom iso-value.
+  * Cell shift issue when moving periodic atoms.
+  * Center the view by middle-clicking on an non-centered vector arrow.
+  * Vertex mesh for arrows had incorrect normals.
+  * Desktop entry file could not be created if the parent folder did not exist (Linux).
+  * Entry for the ''Metadata'' was missing in the ''Window'' menu.
+  * Importing a structure via the ''--import-COD'' option was not working.
+  * Initial UI window splitting on Linux with Wayland on the first launch.
+  * Issue with character encoding in the Windows file details for ''shapeXT.exe''.
+  * LaTeX special characters were not escaped when exporting data from the Atom/Bond/Bond Angle lists.
+  * Lines could not be moved.
+  * Loading shapeXT structures with many bonds took a long time.
+  * Missing visual updates for references axes in some cases.
+  * Redundant Vulkan library was shipped on macOS.
+  * Reference axes were not fully restored correctly from shapeXT files.
+  * ''Reset Structure'' did not visually update everything.
+  * Screen coordinates of reference axes were not correctly saved.
+  * Some Vulkan synchronization warnings.
+  * SSAO did not work at far distances in perspective projection.
+  * The aspect ratio in rendered images was incorrect if the view had a different fixed aspect ratio.
+  * The rotation of a structure did not stop when the zoom level was reset.
+  * Vector arrows that were not centered could not be selected correctly with the mouse.
+  * VSA was the focused property window on launch.
+  * Wrong colors for lines after loading a shapeXT file.
+  * Z-fighting of polyhedra that share an edge.
+\\
+===== v2026.09.0 – 2026-09-01 =====
+This is a hot-fix release which fixes a regression that was introduced in ''v2026.08.0''.
+=== Changed ===
+  * Updated copyright message.
+=== Fixed ===
+  * Fixed an issue introduced in ''v2026.08.0'' which prevented files from being saved that did not previously exist.
+\\
+===== v2026.08.0 – 2026-08-31 =====
+=== New ===
+  * Added camera translation (linear movement) as a new animation type for image sequence exports.
+  * Added unit cell parameters and symmetry operations to the Inspector for easier structural analysis.
+  * Enhanced file integrity: shapeXT files now include unique identifiers and version tracking.
+=== Changed ===
+  * PXRD plot line colors now automatically adapt to the application theme.
+  * Refined the default angles for the scissoring animation in image sequence exports.
+=== Fixed ===
+  * Fixed an input conflict where keyboard commands would trigger in the structure view while a text field was focused.
+  * Fixed an issue where the ''Expand All Symmetry-Equivalent/Identical'' command failed to include the initially selected atom.
+  * Fixed a bug where the atom and bond lists failed to refresh correctly after a structure reset.
+  * Resolved a crash occurring at startup when a recent file was inaccessible due to system permission restrictions.
+  * Resolved a display issue where atoms in the asymmetric unit or unit cell would disappear if the first atom in the set was invalid.
+\\
+===== v2026.07.3 – 2026-07-26 =====
+This update focuses on UI refinement and workflow optimization, while resolving several inconsistencies.
+=== New ===
+  * Added a column to the atom list to display Wyckoff positions.
+  * Added a visual indicator to signal when the bond list is filtered by bond type.
+  * Added LaTeX export functionality for the atom list.
+  * Added tooltips for atoms and bonds within the atom list, bond list, and Navigator window.
+  * Atom tooltips now display anisotropic displacement parameter (ADP) data, where available.
+  * Bond tooltips now display the assigned bond type.
+  * Integrated missing keyboard shortcuts into the main menu.
+  * Introduced a ''Set View Direction'' dialog for camera orientation.
+  * Tooltips for atoms and bonds in the atom list, bond list, and the ''Navigator'' window.
+=== Changed ===
+  * Disabled camera adjustment during ''Expand Atoms'' when holding Ctrl to ensure consistency.
+  * Improved the formatting of atom and bond tooltips for better readability.
+  * Optimized the layout of the ''View'' context menu in the structure view.
+  * Set the default reference axes to display crystal coordinates.
+  * Updated the atom list to display non-normalized coordinates for the asymmetric unit.
+=== Fixed ===
+  * Corrected the sorting logic for the asymmetric unit and unit cell within the atom list.
+  * Fixed a bug where the selection box would incorrectly select the first entity in the structure (typically the reference axes).
+  * Fixed a rendering issue where labels and other objects failed to update after undo/redo operations.
+  * Resolved a conflict where redundant atom definitions in CIFs led to inconsistent structure growth.
+  * Resolved an issue where expanding a structure from an initial structure produced displaced atoms in specific scenarios.
+\\
+===== v2026.07.2 – 2026-07-18 =====
+This update improves the general workflow with chemical structures and fixes some inconsistencies.
+=== New ===
+  * Added a ''Remove All -> Weak Interactions'' command to specifically delete hydrogen bonds, van der Waals, and metallophilic interactions.
+  * Added an ''Apply'' button to the bond determination dialog; internal molecule definitions can now be updated too.
+  * Added descriptive tooltips and implemented previously missing shortcuts for mouse actions.
+  * Atom, bond, and bond angle lists now support both sorting and multi-selection.
+  * Bond determination parameters are now saved within ''shapeXT'' files, ensuring consistent settings across sessions.
+  * Electron density calculations can now be performed while excluding specific atoms.
+  * Introduced shortcut ''C'' to complete a structure.
+  * Surface calculations can be targeted to specific selected atoms or configured to exclude selected atoms.
+  * Users can now select or delete entire molecules by holding ''Ctrl'' while clicking on an individual atom or bond via the ''Select Objects'' and ''Delete Objects'' actions.
+=== Changed ===
+  * Adjusted default settings: Unit cell visualizers (box, arrows, and labels) are no longer created by default.
+  * Increased the default minimum bond length to 0.6 Å.
+  * Optimized GPU utilization in certain situations when managing multiple open structures.
+  * Updated the ''P'' shortcut to toggle the on-screen drawing tool (double-tap ''P'' to clear).
+=== Fixed ===
+  * Fixed a regression introduced in v2026.07.1 that caused the over-detection of hydrogen bonds.
+  * Fixed an issue where atoms were displaced due to internal coordinate snapping while growing periodic structures.
+  * Resolved an issue where dative bonds were incorrectly categorized as "custom" bonds in the bond list.
+\\
 ===== v2026.07.1 – 2026-07-13 =====
@@ Line 7: / Line 205: @@
 === New ===
-  * Added a ''Fill Asymmetric Unit'' command to generate the asymmetric unit only.
+  * Enhanced the ''Build → Determine Bonds...'' workflow by introducing a dedicated settings dialog.
-  * ''Build → Determine Bonds...'' now shows a settings window.
+  * Implemented a ''Fill Asymmetric Unit'' command, allowing users to generate only the asymmetric unit.
 === Changed ===
-  * ''Asymmetric Unit + Complete Fragments'' is now the new default for the initial structure (CIF/SHELX).
+  * Refined the handling of initial asymmetric units; coordinate shifts to the ''[0; 1)'' range are no longer applied automatically, ensuring better data consistency.
-  * The handling of the initial asymmetric unit has been improved (a shift to ''[0; 1)'' isn't applied any longer).
+  * Set ''Asymmetric Unit + Complete Fragments'' as the new default for initial structures (CIF/SHELX).
-  * The view is never adjusted when a single fragment is completed via an atom's popup menu.
+  * The view no longer auto-adjusts when completing a single fragment via an atom's context menu.
 === Fixed ===
-  * An infinite loop in the CShM algorithm for an edge case.
+  * Corrected a bug where valid hydrogen bonds were being removed due to angle checks.
-  * Minimum and maximum bond length settings are now fully respected.
+  * Ensured that minimum and maximum bond length constraints are strictly enforced.
-  * Removal of certain hydrogen bonds in some structures due to advanced angle checks.
+  * Fixed an issue in the ''Calculate Electron Density'' dialog that prevented changing the calculation mode while atoms were selected.
-  * Calculation mode could not be changed in the ''Calculate Electron Density'' dialog window when a selection existed.
+  * Resolved an issue where the CShM algorithm could hang on specific edge-case geometries.
 \\