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177 Commits

Author SHA1 Message Date
Alexander Rose
ba944769f5 Add loadUrl method and GET params to Viewer app 2026-06-06 08:38:54 -07:00
Russell Taylor
5708908b66 Kinemage file loading (#1806)
* Adding KIN loading to mesoscale app

* Initial pull-in of NGL Kinemage parser code. It is called by parser.ts and counts of objects are printed.

* Moving interface definitions to scheme.ts for Kin file reader.

* Organizing and commenting list structures. Specifying types where known.

* Removing copied PLY parsing and geometry generation code from KIN file reader. Passing the Kinemage data structure from the parser to the geometry generator. Stubs now in place for KIN with no geometry currently being generated. Also updated the kin.spec.ts file to check a Kinemage file.

* Initial construction of lines from vector lists. Still need to do multiple vector lists, colors, labels, and more.

* Initial implementation of converting vectors into lines. Still needs groups, colors, labels, etc.

* Duplicating ANVIL structure in a kinemage extension directory as a basis for a new Kinemage loading extension

Trying to stick with the master code, which has changed a lot.

* Modifying the kinemage parser to be able to read more than one kinemage entry from the same file. Hooking in a drag and drop handler on .kin files that for now just stores things into a global variable. Adjusting the parsing of kinemage through the original plugin path to handle the new parsing.

* Renaming for clarity

* Fixing name on KinemageDataProvider

* Changing name to kinemage

* First working Kinemage extension code that can draw lines from all drag-and-drop kinemages

* Renaming the Kinemage shape provider pipeline to include the name lines so we can make separate ones for meshes and balls

* Kinemage drag-and-drop handler now shows both lines and ribbons

* Also draws points for dotLists in Kinemage

* Cleaning up nesting and variables

* More cleanup

* Cleaning up

* Continued cleanup

* More work but less fragile

* Only reporting an opened file if we get a kinemage

* Reducing the number of objects and commits

* Fixing over-counting of points

* Adding sphere generation for BallList in Kinemage files. Added reading of radius from list line to enable list-wide specification

* Adding control over line width. Allowing short forms of list names. Working on passing color through

* Fixing width code on vectors. Cleaning up color code

* Setting Kinemage line radius as half the width, clamped to a minimum of 1.0

* Handling @colorset lines in Kinemage. Reporting when we have an unrecognized list element.

* Adding line coloring.

* Enabling support for coloring of ribbons, including rendering both sides with the same color.

* Fixing per-group coloring on meshes and cleaning up

* Adding per-dot coloring

* Adding per-sphere coloring

* Adding labels to elements loaded from Kinemage

* Making Kinemage ribbons have the same normal for every pair of triangles

* Adding README.md for Kinemage extension

* Updating README

* Updating README

* Factoring out file loading from drag and drop handler

* Starting to implement standard file loading for .kin files

* Wraps the text in a file when loading, but this causes it to be parsed twice.

* Hack of commenting out the visuals to make it only parse once

* Removing de-duplication code

* Simplifying function

* Updating comments

* Cleaning up unused objects

* Removing usused Preset

* Removing unused objects left over from original code copied from

* Removing unused objects

* Simplifying function

* Enabling specifying the name of a geometry type loaded by a Kinemage. Not adding entries for object types that are empty lists

* Naming the GUI elements after the PDB file if it is specified in the Kinemage file

* Updating README

* Adding parsing of view parameters from Kinemage

* Constructing Camera.Snapshot objects for each Kinemage View.

* Adding GUI elements to select Views when they are present in the Kinemage file.

* Transposing the orientation matrix to match Mol* orientation

* Changing the name of the view selection GUI elements to match the view that they provide.

* Tweak

* Updating README

* Removing obsolete comment

* Separating the parsing and geometry generation for kinemages

* Updating default visibility when parsing kinemage files. Adding master controls whose visibility icons toggle the state. This does not yet change the visibility of objects in the scene

* Control the geometry generation in kinemages based on the visibility of masters for each list. This is not yet tied into changes caused by the visibility buttons, but it now respects the initial states of the masters in the kinemage file.

* Adding off entry for groups and subgroups that defaults to false

* Adding group and subgroup visibility calculations to kinemage files

* Keeping track of the shapes that are created for a kinemage

* Factoring out shape creation function so we can call it again later. Keeping track of kinData

* Master visibility now working, though it causes view recentering. Removed spurious calls from view adjustment but still happening

* Removing obsolete view code

* Keep the viewpoint from changing when we make masters visible and invisible

* Don't repeat kinemage construction when a later file is loaded

* Ghosting the visibility controls for shapes in kinemages because they will be controlled by the masters and groups

* Split each vector in half, label and color each half by the nearest endpoint. This makes the pop-up labels match what is expected

* Updating Kinemage README with new capabilities

* Adding group visibility controls.

* Cleaning up the visibility calculations for both masters and groups

* Adding subgroup visibility controls

* Orders GUI elements so that subgroups after their group

* Handling 'nobutton' keyword when parsing and also fixing the display of GUI elements

* Updating README

* Turning all but the first group that is in animate off

* Removing unused parameter

* Removing spurious declaration

* Fixing parsing of nobutton tag on list

* Destroy old objects when we change visibility rather than just hiding them

* Make the Transforms associated with the geometry into ghosts so they don't show up in the GUI

* Adding animate and 2animate buttons that do not yet adjust the GUI state to track the changes

* Strating down the path of handling GUI updates with animation

* Animation toggles visibility checkboxes on the groups as it runs.

* Removing obsolete @todo comments

* Removing initial plugin-based Kinemage reader stubs, leaving the extension that handles both File/Open and drag-and-drop

* Overwriting package-lock.json based on new build

* Fixing assignments to handle strings or string arrays to allow the code to compile

* Adding KinemageExtension to viewer app

* This version requires us not to flip the winding numbers of every other triangle so that the colors match.

* Updating contributer documentation

* Removing obsolete entry

* Fixing author tags in documents

* Removing extra line added to file.

* Removing grammar fix and carriage return at end of file.

* Revering whitespace edits.

* Moving reader code for kinemage into its extensions directory

* Moving kin.ts into extensions/kinemage

* Starting down the path of moving the Kinemage GUI controls to the right-side panel. Puts the placeholder there but now shows only part of the geometry and does not see any Kinemage data.

* Continuing to implement controls on the right.

* Visibility of Kinemage controls now working and they are showing up in the right-hand control panel.

* Putting back animation controls and maintaining views across visibility changes

* Allow loading of multiple kinemages, seeing the controls for all of them.

* Comment and README changes

* Comment change

* Initial Kinemage commit that copies the PLY files and references to make it possible to load a PLY-formate file from a file with a KIN extension.

Overwriting package-lock.json

* Adding KIN loading to mesoscale app

* Initial pull-in of NGL Kinemage parser code. It is called by parser.ts and counts of objects are printed.

* Moving interface definitions to scheme.ts for Kin file reader.

* Organizing and commenting list structures. Specifying types where known.

* Removing copied PLY parsing and geometry generation code from KIN file reader. Passing the Kinemage data structure from the parser to the geometry generator. Stubs now in place for KIN with no geometry currently being generated. Also updated the kin.spec.ts file to check a Kinemage file.

* Initial construction of lines from vector lists. Still need to do multiple vector lists, colors, labels, and more.

* Initial implementation of converting vectors into lines. Still needs groups, colors, labels, etc.

* Duplicating ANVIL structure in a kinemage extension directory as a basis for a new Kinemage loading extension

Trying to stick with the master code, which has changed a lot.

* Modifying the kinemage parser to be able to read more than one kinemage entry from the same file. Hooking in a drag and drop handler on .kin files that for now just stores things into a global variable. Adjusting the parsing of kinemage through the original plugin path to handle the new parsing.

* Renaming for clarity

* Fixing name on KinemageDataProvider

* Changing name to kinemage

* First working Kinemage extension code that can draw lines from all drag-and-drop kinemages

* Renaming the Kinemage shape provider pipeline to include the name lines so we can make separate ones for meshes and balls

* Kinemage drag-and-drop handler now shows both lines and ribbons

* Also draws points for dotLists in Kinemage

* Cleaning up nesting and variables

* More cleanup

* Cleaning up

* Continued cleanup

* More work but less fragile

* Only reporting an opened file if we get a kinemage

* Reducing the number of objects and commits

* Fixing over-counting of points

* Adding sphere generation for BallList in Kinemage files. Added reading of radius from list line to enable list-wide specification

* Adding control over line width. Allowing short forms of list names. Working on passing color through

* Fixing width code on vectors. Cleaning up color code

* Setting Kinemage line radius as half the width, clamped to a minimum of 1.0

* Handling @colorset lines in Kinemage. Reporting when we have an unrecognized list element.

* Adding line coloring.

* Enabling support for coloring of ribbons, including rendering both sides with the same color.

* Fixing per-group coloring on meshes and cleaning up

* Adding per-dot coloring

* Adding per-sphere coloring

* Adding labels to elements loaded from Kinemage

* Making Kinemage ribbons have the same normal for every pair of triangles

* Adding README.md for Kinemage extension

* Updating README

* Updating README

* Factoring out file loading from drag and drop handler

* Starting to implement standard file loading for .kin files

* Wraps the text in a file when loading, but this causes it to be parsed twice.

* Hack of commenting out the visuals to make it only parse once

* Removing de-duplication code

* Simplifying function

* Updating comments

* Cleaning up unused objects

* Removing usused Preset

* Removing unused objects left over from original code copied from

* Removing unused objects

* Simplifying function

* Enabling specifying the name of a geometry type loaded by a Kinemage. Not adding entries for object types that are empty lists

* Naming the GUI elements after the PDB file if it is specified in the Kinemage file

* Updating README

* Adding parsing of view parameters from Kinemage

* Constructing Camera.Snapshot objects for each Kinemage View.

* Adding GUI elements to select Views when they are present in the Kinemage file.

* Transposing the orientation matrix to match Mol* orientation

* Changing the name of the view selection GUI elements to match the view that they provide.

* Tweak

* Updating README

* Removing obsolete comment

* Separating the parsing and geometry generation for kinemages

* Updating default visibility when parsing kinemage files. Adding master controls whose visibility icons toggle the state. This does not yet change the visibility of objects in the scene

* Control the geometry generation in kinemages based on the visibility of masters for each list. This is not yet tied into changes caused by the visibility buttons, but it now respects the initial states of the masters in the kinemage file.

* Adding off entry for groups and subgroups that defaults to false

* Adding group and subgroup visibility calculations to kinemage files

* Keeping track of the shapes that are created for a kinemage

* Factoring out shape creation function so we can call it again later. Keeping track of kinData

* Master visibility now working, though it causes view recentering. Removed spurious calls from view adjustment but still happening

* Removing obsolete view code

* Keep the viewpoint from changing when we make masters visible and invisible

* Don't repeat kinemage construction when a later file is loaded

* Ghosting the visibility controls for shapes in kinemages because they will be controlled by the masters and groups

* Split each vector in half, label and color each half by the nearest endpoint. This makes the pop-up labels match what is expected

* Updating Kinemage README with new capabilities

* Adding group visibility controls.

* Cleaning up the visibility calculations for both masters and groups

* Adding subgroup visibility controls

* Orders GUI elements so that subgroups after their group

* Handling 'nobutton' keyword when parsing and also fixing the display of GUI elements

* Updating README

* Turning all but the first group that is in animate off

* Removing unused parameter

* Removing spurious declaration

* Fixing parsing of nobutton tag on list

* Destroy old objects when we change visibility rather than just hiding them

* Make the Transforms associated with the geometry into ghosts so they don't show up in the GUI

* Adding animate and 2animate buttons that do not yet adjust the GUI state to track the changes

* Strating down the path of handling GUI updates with animation

* Animation toggles visibility checkboxes on the groups as it runs.

* Removing obsolete @todo comments

* Removing initial plugin-based Kinemage reader stubs, leaving the extension that handles both File/Open and drag-and-drop

* Fixing assignments to handle strings or string arrays to allow the code to compile

* Adding KinemageExtension to viewer app

* This version requires us not to flip the winding numbers of every other triangle so that the colors match.

* Updating contributer documentation

* Removing obsolete entry

* Fixing author tags in documents

* Removing extra line added to file.

* Removing grammar fix and carriage return at end of file.

* Revering whitespace edits.

* Moving reader code for kinemage into its extensions directory

* Moving kin.ts into extensions/kinemage

* Starting down the path of moving the Kinemage GUI controls to the right-side panel. Puts the placeholder there but now shows only part of the geometry and does not see any Kinemage data.

* Continuing to implement controls on the right.

* Visibility of Kinemage controls now working and they are showing up in the right-hand control panel.

* Putting back animation controls and maintaining views across visibility changes

* Allow loading of multiple kinemages, seeing the controls for all of them.

* Comment and README changes

* Comment change

* Reverting changes to central files that I thought I had to make to get the code to compile on a previous master checkout. The repository compiles without them now.

* Reverting changes made to get things to compile on an earlier master branch

* Reverting another change no longer needed.

* Converting Kinemage parser to using Color rather than number[] and moving HSV conversion into standard location

* Renaming file and removing commented-out code.

* Removing global state and using Transforms instead. Unregistering right-hand-side GUI objects when their associated State Tree objects are deleted.

* Removing unused activeKinemage index

* Adding subgroup visibility controls under groups when appropriate

* Adding * in front of animation groups

* Set background color to black when selecting a Kinemage view

* Updating README

* Implementing @pointmaster behavior properly.

* Re-styling the Kinemage extension right-hand UI to better match MolStar style

* changelog

* move spec

* lint/format

* Refactoring to make the data in the tree nodes immutable and use transforms with parameters to control visibility. This version works but when the animate button is pushed it switches any toggled visibility on other checkboxes back to the initial state

* Keep the animate and animate2 buttons from toggling other state

* Removing commented-out code

* Enable loading multiple kinemages in the same file

* Picking out lint

* Cleaning up test code

* Adding complex test that looks at the various keywords to make sure they are all working.

---------

Co-authored-by: Alexander Rose <alexander.rose@weirdbyte.de>
2026-06-06 08:26:56 -07:00
midlik
fe996870cc Download from AFDB - allow IDs with version suffix (#1845)
* Update param label and help for Download Structure From AlphaFoldDB

* Download Structure From AlphaFoldDB - allow IDs with version suffix (version to be ignored)

* Update CHANGELOG
2026-06-05 15:09:10 +02:00
Alexander Rose
93a3eba66d Merge pull request #1834 from molstar/fix-aromatic-ring-hybridization
Fix aromatic ring detection not accounting for hybridization
2026-05-30 21:43:10 -07:00
Alexander Rose
41b8584fb7 Merge branch 'master' of https://github.com/molstar/molstar into fix-aromatic-ring-hybridization 2026-05-30 21:40:31 -07:00
Alexander Rose
523b17dfde Merge pull request #1824 from sbittrich/master
Non-covalent interactions: detect and visualize water bridges
2026-05-30 21:38:35 -07:00
Alexander Rose
c47b4d6078 Merge pull request #1833 from molstar/cam-anim-params
Add axis param to camera spin/rock animation
2026-05-30 21:32:01 -07:00
Alexander Rose
b94073b96f Merge branch 'master' of https://github.com/molstar/molstar into cam-anim-params 2026-05-30 21:27:45 -07:00
Alexander Rose
905eb3ec2f add default for backwards compatibility 2026-05-30 21:26:28 -07:00
Sebastian
3ae72e5c60 generic bridge visuals 2026-05-29 10:55:48 +02:00
Alexander Rose
055dfd4946 Merge pull request #1840 from giagitom/fix-premul-rgb
Fix exported image artifacts on transparent background
2026-05-26 21:58:08 -07:00
Sebastian
2601d2ba63 decouple water bridges from hbond detection 2026-05-26 16:35:38 +02:00
Sebastian
340806d774 generalized support of interaction bridges 2026-05-26 16:06:14 +02:00
Sebastian
18ad848de2 Merge remote-tracking branch 'upstream/master'
# Conflicts:
#	CHANGELOG.md
2026-05-26 13:57:53 +02:00
giagitom
9de8334af5 Fix exported image artifacts on transparent background 2026-05-26 13:05:24 +02:00
Alexander Rose
57580a5e6b Merge pull request #1836 from giagitom/fix-cel-shading-ambient-color
Fix cel-shaded ambient color being stripped to luminance
2026-05-23 21:50:07 -07:00
giagitom
7da4a85459 Fix cel-shaded ambient color being stripped to luminance 2026-05-19 16:43:00 +02:00
Alexander Rose
b7c380fd90 Merge branch 'master' of https://github.com/molstar/molstar into fix-aromatic-ring-hybridization 2026-05-17 22:21:57 -07:00
Alexander Rose
bcd304d058 header 2026-05-17 22:19:04 -07:00
Alexander Rose
fd50a8f8e0 Fix aromatic ring detection not accounting for hybridization 2026-05-17 22:17:55 -07:00
Alexander Rose
27f251e8e4 Merge pull request #1832 from molstar/ssao-multi-fix
Fix SSAO half/quarter resolution textures for multi-scale
2026-05-17 20:15:09 -07:00
Alexander Rose
8d2a44983e remove superfluous enableAnimation param 2026-05-16 22:29:55 -07:00
Alexander Rose
f806ac1444 Add axis param to camera spin/rock animation 2026-05-16 22:25:55 -07:00
Alexander Rose
63a585d88a Merge pull request #1830 from josemduarte/ms-fix-omitwater
Fix ModelServer bugs for omitWater param in surroundingLigands endpoint
2026-05-16 22:24:58 -07:00
Alexander Rose
a4b5a16fcd Merge branch 'master' into ms-fix-omitwater 2026-05-16 22:22:42 -07:00
Alexander Rose
86bf859a63 Fix SSAO half/quarter resolution textures for multi-scale 2026-05-16 22:15:12 -07:00
Alexander Rose
1b8117d3f1 Fix Volume and Isosurface getBoundingSphere ignoring instances 2026-05-10 17:18:18 -07:00
Alexander Rose
400e2bbc45 Merge pull request #1822 from corredD/codex/dot-morton-spheres 2026-05-10 08:42:22 -07:00
Jose Duarte
e2e26c7e9c Updating changelog 2026-05-09 22:28:38 -07:00
Jose Duarte
5ca9020cbf mol-model: fix water leak in surroundingLigands query
Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com>
2026-05-09 22:21:49 -07:00
Jose Duarte
ea4c411d5c model-server: fix omit_water boolean parsing for REST GET requests
Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com>
2026-05-09 22:21:49 -07:00
Alexander Rose
ba7e3fe827 Merge branch 'master' of https://github.com/molstar/molstar into pr/corredD/1822 2026-05-09 16:03:21 -07:00
Alexander Rose
8f20571a17 Merge pull request #1827 from molstar/camera-changed-event
Camera helpers
2026-05-09 16:02:30 -07:00
Alexander Rose
c25a4247e6 Merge branch 'master' of https://github.com/molstar/molstar into camera-changed-event 2026-05-09 15:57:47 -07:00
Alexander Rose
1071d3d8ba Merge pull request #1828 from molstar/instance-granularity-improvements
Instance granularity improvements
2026-05-09 15:56:36 -07:00
Alexander Rose
e8dc046570 Merge branch 'master' of https://github.com/molstar/molstar into instance-granularity-improvements 2026-05-09 15:54:00 -07:00
Alexander Rose
27f9c2aa67 Merge pull request #1829 from molstar/mesoscale-preset
Mesoscale preset
2026-05-09 15:53:29 -07:00
Alexander Rose
a4962231c8 revert 2026-05-09 15:51:05 -07:00
Alexander Rose
8833f29ce5 Merge branch 'master' of https://github.com/molstar/molstar into mesoscale-preset 2026-05-09 15:44:01 -07:00
Alexander Rose
40b6038380 type tweak 2026-05-09 15:43:04 -07:00
Armando Pellegrini
59e16e0187 Fix State.dispose() not invoking transformer dispose for live cells (#1826)
`Transformer.Definition.dispose` is documented as "automatically called
on deleting an object," but `State.dispose()` only disposed its own event
subjects and action manager — it never iterated still-live cells to call
their per-transformer dispose. Cells holding GL buffers, mesh data, etc.
only had their dispose fired on explicit deletion (e.g. `clear()`), so
any consumer that called `plugin.dispose()` without first awaiting
`plugin.clear()` retained the callback chain, the GL buffers it points
at, and any closures captured by it.

In a long-running single-page app where the user navigates between
routes that mount/unmount a Mol* viewer, this leaked roughly 25–50 MB
of process RSS per cycle even with `plugin.dispose()` correctly called.
A 20-cycle E2E mount/unmount harness on a 1AKE structure measured a
+541 MB RSS / +266 MB JS-heap delta in the unconditional-`dispose()`
case; calling `await plugin.clear()` before `plugin.dispose()` halved
the residual leak, confirming the per-cell dispose path was missing on
the unconditional `dispose()` route.

This change walks the cell tree once (post-order via the existing
`StateTree.doPostOrder` helper) and invokes the per-transformer dispose
for every still-live cell, swallowing+warning on errors so a single
faulty transformer can't prevent siblings from cleaning up. The
existing per-cell `dispose` helper is reused for consistency with
`updateNode`/`findDeletes` semantics.

Tests cover: chained transformers, sibling subtrees, throwing-dispose
isolation, and transformers without a dispose definition.

Also adds `useDefineForClassFields: false` to the jest esbuild
transform so tests can construct `State` (the `TransientTree` parameter
property + class field pattern relies on legacy class-field semantics,
which `tsc` honors via `target: es2018` but esbuild's default `esnext`
target does not).

Fixes #1825

Co-authored-by: Armando Pellegrini <tech.tools@boltz.bio>
2026-05-09 22:17:38 +02:00
Alexander Rose
ca5a50bd53 changelog 2026-05-09 12:36:38 -07:00
Alexander Rose
bccf54fabe avoid extra allocations 2026-05-09 12:36:32 -07:00
Alexander Rose
57a790544c Add mesoscale representation preset 2026-05-09 12:31:26 -07:00
Alexander Rose
df0669598c Add presets option to ObjectList param definition 2026-05-09 12:31:11 -07:00
Alexander Rose
fb912036af Merge branch 'master' of https://github.com/molstar/molstar into pr/corredD/1822 2026-05-09 08:25:26 -07:00
Alexander Rose
9efb5cd126 Add Camera.changed event and rotation/translation setter/getter 2026-05-09 08:24:26 -07:00
Alexander Rose
08a56ad6ab Instance granularity improvements
- Add `instanceGranularity: 'auto'` as a memory guard
- Honor `instanceGranularity` in `Visual.getLoci`
2026-05-09 08:10:58 -07:00
Sebastian
2c2bd6adda tweak wb labels 2026-05-06 16:06:33 +02:00
Sebastian
b010298acb fix merge 2026-05-06 15:27:45 +02:00
Sebastian
7033a1e0b2 Merge remote-tracking branch 'upstream/master'
# Conflicts:
#	CHANGELOG.md
2026-05-06 15:23:35 +02:00
Sebastian
8ad617acdf fix refinement 2026-05-06 15:20:34 +02:00
Sebastian
31ab6aa93e iterator improv 2026-05-06 11:32:50 +02:00
Sebastian
0a2dbe14d7 refine wb impl/vis 2026-05-06 11:11:43 +02:00
Sebastian
89d305aaa1 cl 2026-05-06 10:41:42 +02:00
Sebastian
dbb6b90fbc nci: improve wb visuals on shared legs 2026-05-06 10:37:08 +02:00
Sebastian
c57150f09f nci: filter hbonds if explained by water bridge 2026-05-06 10:22:33 +02:00
Sebastian
0b30c7344b nci: water bridge support 2026-05-06 09:56:06 +02:00
Alexander Rose
d7ad5a6e9f Fix empty transforms default in ShapeFromPly 2026-05-04 23:14:02 -07:00
Alexander Rose
86a74d1cc2 5.9.0 2026-05-03 10:45:51 -07:00
Alexander Rose
3f0f24cb99 changelog 2026-05-03 10:44:40 -07:00
Alexander Rose
b8ddc142ea schema updates 2026-05-03 00:15:31 -07:00
Alexander Rose
cccaa48589 ts6 tweaks 2026-05-03 00:12:36 -07:00
Alexander Rose
3ad355ad40 package updates 2026-05-03 00:12:23 -07:00
Alexander Rose
918186eb24 Merge pull request #1805 from molstar/proc-anim
Procedural animation
2026-05-02 16:18:22 -07:00
Alexander Rose
db4742cebf tweaks 2026-05-02 16:16:39 -07:00
Ludovic Autin
19fec3bbc1 Order DOT spheres by Morton index
Add DOT sphere impostors in Morton order so sphere LOD stride sampling remains spatially distributed.
2026-05-02 10:48:31 -07:00
Alexander Rose
7d6c77b3bd Merge branch 'master' of https://github.com/molstar/molstar into proc-anim 2026-05-02 09:34:00 -07:00
Alexander Rose
dfcc4e400d add animation support to texture-mesh geometry 2026-04-27 22:30:58 -07:00
Alexander Rose
c9734d83a2 Merge pull request #1818 from corredD/codex/fix-assembly-symmetry
Fix GraphQL POST request handling for Assembly Symmetry
2026-04-25 07:57:40 -07:00
Alexander Rose
93943cc27b changelog 2026-04-25 07:55:08 -07:00
Alexander Rose
25836b2de0 changelog 2026-04-25 07:50:28 -07:00
Alexander Rose
c6874c922d use record for headers
Co-authored-by: Copilot <copilot@github.com>
2026-04-25 07:50:21 -07:00
Ludovic Autin
0937c84f47 Fix GraphQL POST request handling 2026-04-18 22:20:57 -07:00
Alexander Rose
6a7f892d60 cleanup & changelog 2026-04-18 10:57:14 -07:00
Alexander Rose
b4cd2d0a11 Merge branch 'master' of https://github.com/molstar/molstar into proc-anim 2026-04-18 10:56:12 -07:00
Alexander Rose
2067f02830 changelog 2026-04-18 10:55:09 -07:00
Alexander Rose
6d86ada6b4 getNucleicOneLetterCode 2026-04-18 10:54:48 -07:00
Alexander Rose
f656cf09b7 Merge pull request #1813 from corredD/codex/slice-marking-optimization
Slice marking optimization
2026-04-18 10:54:14 -07:00
Alexander Rose
a891b4c551 tweaks and changelog 2026-04-18 10:50:23 -07:00
Alexander Rose
ded844c936 Merge branch 'master' of https://github.com/molstar/molstar into pr/corredD/1813 2026-04-18 10:46:58 -07:00
Alexander Rose
44b36637fd Merge pull request #1802 from molstar/ccd-bonds-deuterium
Handle CCD bonds with Deuterium atoms
2026-04-18 10:45:26 -07:00
Alexander Rose
f590bd0f0a Merge branch 'master' into ccd-bonds-deuterium 2026-04-18 10:29:12 -07:00
Alexander Rose
9474c80673 Merge pull request #1812 from molstar/8k-uhd-image-option
Add 8K UHD option to `ViewportScreenshotHelper`
2026-04-18 10:28:05 -07:00
Alexander Rose
7b48d691c8 Merge branch 'master' into 8k-uhd-image-option 2026-04-18 10:27:54 -07:00
Alexander Rose
b03146852f Merge pull request #1811 from molstar/mrc-empty-length 2026-04-18 09:34:42 -07:00
Ludovic Autin
9345f3584a Update slice marking file headers 2026-04-12 22:46:06 -07:00
Ludovic Autin
4d058aa1a8 Merge commit '94f6b864b0ede5c88b98725648178ceda5b7340b' into codex/slice-marking-optimization 2026-04-12 22:03:35 -07:00
Ludovic Autin
e7da6092aa Optimize slice marking for hover 2026-04-12 21:53:08 -07:00
David Sehnal
94f6b864b0 Fix empty PluginSpec.animations edgecase (#1810) 2026-04-12 19:37:21 +02:00
Alexander Rose
6e90447511 Add 8K UHD option to ViewportScreenshotHelper 2026-04-11 09:11:16 -07:00
Alexander Rose
b91030c4bd Handle MRC files with empty length header fields 2026-04-11 09:08:57 -07:00
dsehnal
31819dbf16 5.8.0 2026-04-03 19:28:58 +02:00
dsehnal
1665dd7d00 changelog + npm audit 2026-04-03 19:27:46 +02:00
Alexander Rose
9716fecdb9 add time only animation for exporting 2026-04-02 11:39:11 -07:00
Alexander Rose
684fd2d237 Merge branch 'master' of https://github.com/molstar/molstar into proc-anim 2026-04-01 16:34:01 -07:00
Alexander Rose
9432b9a7a7 ME: tweak size scale handling 2026-04-01 16:33:44 -07:00
Alexander Rose
3a37c95c17 scale tumble with bounding-sphere 2026-04-01 16:32:36 -07:00
Alexander Rose
6040b99c19 Merge branch 'master' of https://github.com/molstar/molstar into proc-anim 2026-04-01 14:22:50 -07:00
Alexander Rose
83bef0f0e7 proc anim panel & per-group wiggle 2026-04-01 14:22:38 -07:00
Alexander Rose
95bb3a1f81 Merge pull request #1801 from molstar/traj-static-prop-fix
Fix static model properties for trajectories
2026-04-01 10:31:29 -07:00
Alexander Rose
be677f47cb basic procedural animation 2026-03-27 12:55:00 -07:00
Alexander Rose
43bf69d09c handle ComponentBond.Entry.map changes 2026-03-27 09:35:25 -07:00
Alexander Rose
b6cc626431 cleanup 2026-03-27 09:14:46 -07:00
Alexander Rose
931fdfca9b move ccd logic to ComponentBond 2026-03-27 09:11:55 -07:00
midlik
1c10db5656 VolumeStreaming - avoid re-download on node update (#1804) 2026-03-27 11:36:14 +01:00
Paul Pillot
c4ccd8758f Replace node-fetch/@types with native fetch (#1803) 2026-03-27 08:44:29 +01:00
Alexander Rose
6c99c575bc Handle CCD bonds with Deuterium atoms 2026-03-26 16:23:32 -07:00
Alexander Rose
ae2493b6e3 Merge pull request #1798 from papillot/remove-promisify
remove utils.promisify dependency
2026-03-26 14:46:44 -07:00
Alexander Rose
bcd50c294f Merge pull request #1787 from molstar/vol-instance-slice
fix volume slice visual to handle instances
2026-03-26 14:44:31 -07:00
Alexander Rose
9c0024dbab Merge branch 'master' into vol-instance-slice 2026-03-26 14:41:42 -07:00
Alexander Rose
c15b3603c0 Merge pull request #1786 from molstar/vol-instance-refactor
volume refactoring for improved instance handling
2026-03-26 14:40:41 -07:00
Alexander Rose
70647ba972 tighter frame mode image size 2026-03-26 14:37:23 -07:00
Alexander Rose
8d19357845 reuse static props in Model._trajectoryFromModelAndCoordinates 2026-03-26 09:34:41 -07:00
Alexander Rose
8e9817c4d1 make Model.getAtomicRadii a static property 2026-03-26 09:33:32 -07:00
Alexander Rose
b16147b88c don't calculate atomic radii for fast boundary 2026-03-26 09:32:37 -07:00
Alexander Rose
9840d8f816 changelog 2026-03-25 15:35:11 -07:00
Alexander Rose
d892ccab4c fix mapping for grid image 2026-03-25 15:31:09 -07:00
Alexander Rose
65f88b3293 ensure image plane covers volume 2026-03-25 15:10:05 -07:00
Alexander Rose
9e6e5eb795 ensure image plane normal is normalized 2026-03-25 15:09:34 -07:00
Alexander Rose
2f755efeec handle voxels mapping to multiple pixels 2026-03-25 15:09:15 -07:00
Alexander Rose
012e616ec4 fix Mat4.fromPlane 2026-03-25 15:06:34 -07:00
midlik
007d0e7608 Fix areHierarchiesEqual, MVS empty selection focus, flickering tooltip (#1799)
* Fix StructureComponent.update when substructure empty

* Avoid tooltip box flickering when hovering something under it

* Fix MVS focus on empty selections

* Update CHANGELOG
2026-03-24 15:56:19 +01:00
Paul Pillot
bf313073b9 remove utils.promisify dependency
This dependency pulls a 23MB dependency graph to support nodejs v<8.0
Native alternatives exist: fs.promises, and native utils/promisify

Consistency: renaming readFile --> readFileAsync where changes were made.
2026-03-24 09:54:10 -04:00
Alexander Rose
293928f3de Merge branch 'vol-instance-refactor' of https://github.com/molstar/molstar into vol-instance-slice 2026-03-23 09:55:44 -07:00
Alexander Rose
2404f398b6 Merge branch 'master' of https://github.com/molstar/molstar into vol-instance-refactor 2026-03-23 09:55:11 -07:00
Alexander Rose
43ff6e24c8 Merge pull request #1789 from molstar/more-debug-helpers
More debug helpers
2026-03-23 09:54:24 -07:00
Alexander Rose
9e62112366 Merge branch 'master' into more-debug-helpers 2026-03-23 09:54:14 -07:00
midlik
026d6fc618 MVS VolumeStreamingExtension (#1793)
* InitVolumeStreaming refactor

* InitVolumeStreaming refactor 2

* CreateVolumeStreamingInfo autoEntries param

* MVS VolumeStreamingExtension

* Update CHANGELOG

* MVS: avoid structure focus persisting through states

* MVS VolumeStreamingExtension - collapse VolumeServer node
2026-03-21 10:32:17 +01:00
Alexander Rose
95fcd942dc refactor interior handling 2026-03-19 14:25:51 -07:00
Alexander Rose
805481db14 changelog 2026-03-19 14:06:28 -07:00
Alexander Rose
39175df025 tweaks 2026-03-19 13:55:05 -07:00
Alexander Rose
cd0f451f6b Merge branch 'master' of https://github.com/molstar/molstar into more-debug-helpers 2026-03-18 15:44:28 -07:00
Alexander Rose
fe1aa1a9bf move debug helpers to extension 2026-03-18 15:44:10 -07:00
Alexander Rose
fcfb6e6d5a Merge pull request #1788 from rjdirisio/seqres-to-sequence-toolbar
Use SEQRES to show unresolved residues in Sequence toolbar
2026-03-18 13:41:44 -07:00
Alexander Rose
c548c94575 Merge branch 'master' of https://github.com/molstar/molstar into more-debug-helpers 2026-03-18 12:50:59 -07:00
Alexander Rose
2d45f4a77c move code into getPdbxUnobsOrZeroOccResidues
- explicitely refer to mmcif enum types
2026-03-18 12:19:37 -07:00
Alexander Rose
a5ae887842 schema updates
- fix mmcif int enums
2026-03-18 12:17:28 -07:00
Ryan DiRisio
e4b53cdc6a simplify alignCompIdsToSeqres as a result of merge 2026-03-18 12:06:19 -04:00
Ryan DiRisio
c53940e67e Merge remote-tracking branch 'upstream/master' into seqres-to-sequence-toolbar 2026-03-18 12:01:10 -04:00
Alexander Rose
6d61745f0f Merge pull request #1794 from rjdirisio/fix-return-alignment-return-type
Fix return `alignment.trace()` return to match return type
2026-03-18 08:59:26 -07:00
Alexander Rose
46d86d93b0 tweak unknown residue handling in blosum scoring 2026-03-18 08:55:48 -07:00
Ryan DiRisio
11772b64fb update header 2026-03-18 11:18:07 -04:00
Ryan DiRisio
dbc8ab00c6 Merge branch 'master' into fix-return-alignment-return-type 2026-03-18 11:14:45 -04:00
Ryan DiRisio
015fad4371 trace() returns string[] rather than string 2026-03-18 11:13:07 -04:00
Ryan DiRisio
71a484586f Throw error if getEntityId not called before getEntityIdForChain 2026-03-18 11:02:15 -04:00
Ryan DiRisio
f0b06ee746 Merge remote-tracking branch 'upstream/master' into seqres-to-sequence-toolbar 2026-03-17 15:52:29 -04:00
Ryan DiRisio
b0694b886b add entity_poly_seq check in unobs test 2026-03-17 15:51:31 -04:00
Ryan DiRisio
eaf47b3169 rm excess comments 2026-03-17 15:41:48 -04:00
Ryan DiRisio
ad9046fcf2 regression tests for 1NSA 2026-03-17 15:25:07 -04:00
Ryan DiRisio
eabe4d46bc tests for SEQRES 2026-03-17 15:20:44 -04:00
Ryan DiRisio
003c5f8fb7 update file headers 2026-03-17 15:13:24 -04:00
Ryan DiRisio
68748a4a94 use -1 for unaligned residue 2026-03-17 15:11:44 -04:00
Ryan DiRisio
9bd6b8195d factor out initialLabelSeqId w/ comment 2026-03-17 15:06:53 -04:00
Ryan DiRisio
05848b651c factor out computeSeqresAlignments helper function 2026-03-17 15:02:57 -04:00
Ryan DiRisio
0a8f87dd9f factor out getEntityPolySeq
add to helperCategories
2026-03-17 15:00:09 -04:00
Ryan DiRisio
925aaa701d remove hasSeqRes, add debug log for seqres block 2026-03-17 14:53:49 -04:00
Ryan DiRisio
5be599bad4 Update CHANGELOG.md 2026-03-17 14:48:29 -04:00
Tianzhen Lin (Tangent)
e22ce53e65 Fix circular dependency crash in bundlers (esbuild, Rolldown) (#1792)
* Fix circular dependency crash in bundlers (esbuild, Rolldown)

StateTransforms uses `import * as X` namespace imports that are
assigned as object properties at module construction time. When a
bundler concatenates modules into a single scope and reorders their
initialization (as esbuild and Rolldown do), the namespace variable
can still be undefined when the object literal is evaluated, causing
a runtime crash:

  Cannot read properties of undefined (reading 'ModelUnitcell3D')

Replace direct property assignments with lazy getters so that
namespace imports are resolved at access time rather than at
construction time. This preserves the existing public API — callers
still use `StateTransforms.Representation.CreateStructureRepresentation3D`
— while making the code safe regardless of module evaluation order.

Fixes #1791

* Add changelog entry and contributor for circular dependency fix

Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>

---------

Co-authored-by: Claude Opus 4.6 <noreply@anthropic.com>
2026-03-17 15:38:48 +01:00
Alexander Rose
4c49431027 fix imports 2026-03-08 22:33:41 -07:00
Alexander Rose
4192d82ef3 file reorg 2026-03-08 22:25:27 -07:00
Alexander Rose
ce220737f2 description 2026-03-08 22:21:57 -07:00
Alexander Rose
eeb7cd2c52 add more debug helpers
- clip-object
- direct-volume
- image
- mesh
2026-03-08 22:18:30 -07:00
Alexander Rose
748111beb2 rename bounding-sphere helper and add separate debug helper 2026-03-08 22:16:59 -07:00
Alexander Rose
1f7d41c653 improve helpers drawing order 2026-03-08 22:14:46 -07:00
Alexander Rose
b9430ff387 add lines builders (box, plane, sphere) 2026-03-08 22:13:47 -07:00
Alexander Rose
6591bab035 Fix clip-object transform due to missing axis normalization 2026-03-07 10:21:21 -08:00
Ryan DiRisio
4da446aec2 skip non-polymer atoms 2026-03-02 13:01:02 -05:00
Ryan DiRisio
25c170e36d use global alignment that exists in the repo 2026-03-02 11:05:31 -05:00
Ryan DiRisio
eba18d1dce first pass at getting SEQRES data into sequence toolbar 2026-03-02 10:22:03 -05:00
Alexander Rose
2c87d01a5e fix volume slice visual to handle instances 2026-03-01 15:01:42 -08:00
Alexander Rose
e41a2baa32 volume refactoring for improved instance handling
- add Volume._localPropertyData
- move Volume.periodicity to Grid
- add optional Volume.parent
- fix Volume.getBoundingSphere to account for instances
- add periodicRange mode to VolumeInstances PluginStateTransform
- include currentVolume in VolumeViosual.setUpdateState
2026-03-01 14:56:53 -08:00
Alexander Rose
c297017749 Fix detecting sidechain-only structures as coarse-grained 2026-03-01 11:01:42 -08:00
Alexander Rose
9a0fc1faa6 changelog 2026-03-01 11:00:00 -08:00
Alexander Rose
424513f23c Merge branch 'master' of https://github.com/molstar/molstar 2026-03-01 10:58:57 -08:00
zachcp
895d672589 feat: add putty mvs to molstar (#1783) 2026-03-01 16:55:19 +01:00
Alexander Rose
0c6253ed16 formating 2026-02-28 18:23:41 -08:00
216 changed files with 10799 additions and 3593 deletions

View File

@@ -4,6 +4,65 @@ All notable changes to this project will be documented in this file, following t
Note that since we don't clearly distinguish between a public and private interfaces there will be changes in non-major versions that are potentially breaking. If we make breaking changes to less used interfaces we will highlight it in here.
## [Unreleased]
- Fix exported image artifacts on transparent background with emissive, bloom, or antialiasing
- Fix cel-shaded ambient color being stripped to luminance (now uses full RGB, matching the classic lighting path)
- Fix empty transforms default in `ShapeFromPly`
- Use morton order for spheres in dot visual with lod-levels
- Add `Camera.changed` event and rotation/translation setter/getter
- Add `instanceGranularity: 'auto'` as a memory guard
- Honor `instanceGranularity` in `Visual.getLoci`
- Add mesoscale representation preset
- Add presets option to `ObjectList` param definition
- Fix memory leak in `State.dispose()` not invoking transformer `dispose` callbacks for live cells
- Adds File/Open and drag-and-drop support for Kinemage files in the viewer app
- Fix bugs in ModelServer surroundingLigands endpoint, resulting in omitWater not honored
- Fix `Volume` and `Isosurface` getBoundingSphere ignoring instances
- Fix aromatic ring detection not accounting for hybridization
- Add axis param to camera spin/rock animation
- Fix SSAO half/quarter resolution textures for multi-scale
- Non-covalent interactions: water bridge support
- Download Structure From AlphaFoldDB allows IDs with version suffix (version is ignored)
- Add `loadUrl` method and GET params to Viewer app
## [v5.9.0] - 2026-05-03
- Fix edge case when `PluginSpec.animations` is empty
- Add 8K UHD option to `ViewportScreenshotHelper`
- Handle MRC files with empty length header fields
- Handle CCD bonds with Deuterium atoms
- [Breaking] ComponentBond.Entry.map now returns ComponentBond.Pairs
- Fix volume slice marking performance regression
- Add GPU procedural animation (wiggle & tumble)
- Per-vertex wiggle via fbm noise (position & group mode)
- Per-instance tumble via fbm noise (rotation + translation)
- `Wiggle` theme layer for data-driven per-group wiggle
- `enableAnimation` Canvas3D param for global toggle
- Add `AnimateTime` built-in for, e.g., exporting procedural animation
- Add Procedural Animation panels
- Viewer: structure dynamics & uncertainty
- Mesoscale Explorer: entity dynamics
- Fix `GraphQLClient` missing required headers
- [Breaking] Use Record instead of Array for headers (assets & data-source utils)
## [v5.8.0] - 2026-04-03
- Dependencies: remove `utils.promisify`, `node-fetch` (#1797)
- Fix circular dependency which causes crash in bundlers (#1791)
- Add `putty` as a mol-view-spec representation.
- Fix detecting sidechain-only structures as coarse-grained (#1420)
- Fix clip-object transform due to missing axis normalization
- Sequence alignment: Fix return type & improve scoring for unknown residues
- Use PDB SEQRES block to show unresolved residues in Sequence toolbar
- Canvas3D debug-helpers
- [Breaking] Move helpers to an extension as a PluginBehavior (params are no longer part of Canvas3D)
- Add helpers for clip-object, direct-volume, image, mesh
- Fix StructureComponent node update throwing error when substructure empty
- CSS: Avoid tooltip box flickering when hovering something under it
- Volume slice visual
- Fix support for volume instances
- Fix plane mode: ensure normalized & correctly oriented
- MolViewSpec
- Add `VolumeStreamingExtension` (`molstar_volume_streaming` custom property)
- Fix focusing empty selections
- Avoid re-calculating static model properties for trajectories
## [v5.7.0] - 2026-02-28
- Text label improvements

View File

@@ -48,4 +48,7 @@
* CLR (e.g. 3GKI) - four fused rings
* Assembly symmetries
* 5M30 (Assembly 1, C3 local and pseudo)
* 1RB8 (Assembly 1, I global)
* 1RB8 (Assembly 1, I global)
* Deuterium atoms
* 3CWH (XUL with D and DOD)
* 8TT8 (HOH and other with D)

3914
package-lock.json generated

File diff suppressed because it is too large Load Diff

View File

@@ -1,6 +1,6 @@
{
"name": "molstar",
"version": "5.7.0",
"version": "5.9.0",
"description": "A comprehensive macromolecular library.",
"homepage": "https://github.com/molstar/molstar#readme",
"repository": {
@@ -74,7 +74,7 @@
"js"
],
"transform": {
"\\.ts$": "esbuild-jest-transform"
"\\.ts$": ["esbuild-jest-transform", { "tsconfigRaw": "{\"compilerOptions\":{\"useDefineForClassFields\":false}}" }]
},
"moduleDirectories": [
"node_modules",
@@ -124,7 +124,9 @@
"Zach Charlop-Powers <zach.charlop.powers@gmail.com>",
"Kim Juho <juho_kim@outlook.com>",
"Victoria Doshchenko <doshchenko.victoria@gmail.com>",
"Diego del Alamo <diego.delalamo@gmail.com>"
"Diego del Alamo <diego.delalamo@gmail.com>",
"Tianzhen Lin (Tangent) <tangent@usa.net>",
"Russ Taylor <russ@reliasolve.com>"
],
"license": "MIT",
"devDependencies": {
@@ -135,51 +137,48 @@
"@types/react": "^18.3.28",
"@types/react-dom": "^18.3.7",
"@types/webxr": "^0.5.24",
"@typescript-eslint/eslint-plugin": "^8.56.1",
"@typescript-eslint/parser": "^8.56.1",
"@typescript-eslint/eslint-plugin": "^8.59.1",
"@typescript-eslint/parser": "^8.59.1",
"benchmark": "^2.1.4",
"concurrently": "^9.2.1",
"cpx2": "^8.0.0",
"cpx2": "^8.0.2",
"css-loader": "^7.1.4",
"esbuild": "^0.27.3",
"esbuild": "^0.28.0",
"esbuild-jest-transform": "^2.0.1",
"esbuild-sass-plugin": "^3.6.0",
"eslint": "^10.0.2",
"fs-extra": "^11.3.3",
"globals": "^17.3.0",
"esbuild-sass-plugin": "^3.7.0",
"eslint": "^10.3.0",
"fs-extra": "^11.3.4",
"globals": "^17.6.0",
"http-server": "^14.1.1",
"jest": "^30.2.0",
"jest": "^30.3.0",
"jpeg-js": "^0.4.4",
"react": "^18.3.1",
"react-dom": "^18.3.1",
"sass": "^1.97.3",
"simple-git": "^3.32.3",
"tsc-alias": "^1.8.16",
"typescript": "^5.9.3"
"sass": "^1.99.0",
"simple-git": "^3.36.0",
"tsc-alias": "^1.8.17",
"typescript": "^6.0.3"
},
"dependencies": {
"@types/argparse": "^2.0.17",
"@types/benchmark": "^2.1.5",
"@types/compression": "1.8.1",
"@types/express": "^5.0.6",
"@types/node": "^22.19.13",
"@types/node-fetch": "^2.6.13",
"@types/node": "^22.19.17",
"@types/swagger-ui-dist": "3.30.6",
"argparse": "^2.0.1",
"compression": "^1.8.1",
"cors": "^2.8.6",
"express": "^5.2.1",
"h264-mp4-encoder": "^1.0.12",
"immutable": "^5.1.4",
"immutable": "^5.1.5",
"io-ts": "^2.2.22",
"mutative": "^1.3.0",
"node-fetch": "^2.7.0",
"react-markdown": "^10.1.0",
"remark-gfm": "^4.0.1",
"rxjs": "^7.8.2",
"swagger-ui-dist": "^5.32.0",
"tslib": "^2.8.1",
"util.promisify": "^1.1.3"
"swagger-ui-dist": "^5.32.5",
"tslib": "^2.8.1"
},
"peerDependencies": {
"@google-cloud/storage": "^7.14.0",

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2019-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2019-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Ludovic Autin <ludovic.autin@gmail.com>
@@ -55,7 +55,7 @@ function getSpacefillParams(color: Color, sizeFactor: number, graphics: Graphics
sizeTheme: {
name: 'physical',
params: {
value: 1,
scale: 1,
}
},
};

View File

@@ -1,10 +1,11 @@
/**
* Copyright (c) 2023-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2023-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { MmcifFormat } from '../../../../mol-model-formats/structure/mmcif';
import { Model } from '../../../../mol-model/structure/model/model';
import { PluginStateObject } from '../../../../mol-plugin-state/objects';
import { StructureRepresentation3D } from '../../../../mol-plugin-state/transforms/representation';
import { PluginContext } from '../../../../mol-plugin/context';
@@ -59,7 +60,7 @@ function getSpacefillParams(color: Color, scaleFactor: number, graphics: Graphic
sizeTheme: {
name: 'physical',
params: {
value: 1,
scale: scaleFactor,
}
},
};
@@ -102,6 +103,8 @@ export async function createMmcifHierarchy(plugin: PluginContext, trajectory: St
});
}
const coarseGrained = Model.isCoarseGrained(model.data!);
const entGroups = new Map<string, StateObjectSelector>();
const entIds = new Map<string, { idx: number, members: Map<number, number> }>();
const entColors = new Map<string, Color[]>();
@@ -170,7 +173,7 @@ export async function createMmcifHierarchy(plugin: PluginContext, trajectory: St
for (let i = 0; i < entities._rowCount; i++) {
const t = getEntityType(i);
const color = entColors.get(t)![entIds.get(t)!.members.get(i)!];
const scaleFactor = spheresAvgRadius.get(entities.id.value(i)) || 1;
const scaleFactor = spheresAvgRadius.get(entities.id.value(i)) || (coarseGrained ? 2 : 1);
build = build
.toRoot()

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2023-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2023-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -10,6 +10,7 @@ import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { Task } from '../../../mol-task';
import { Color } from '../../../mol-util/color';
import { Spheres } from '../../../mol-geo/geometry/spheres/spheres';
import { getAnimationParam } from '../../../mol-geo/geometry/animation';
import { Clip } from '../../../mol-util/clip';
import { escapeRegExp, stringToWords } from '../../../mol-util/string';
import { Mat4, Vec3 } from '../../../mol-math/linear-algebra';
@@ -21,7 +22,6 @@ import { Hcl } from '../../../mol-util/color/spaces/hcl';
import { StateObjectCell, StateObjectRef, StateSelection } from '../../../mol-state';
import { ShapeRepresentation3D, StructureRepresentation3D } from '../../../mol-plugin-state/transforms/representation';
import { SpacefillRepresentationProvider } from '../../../mol-repr/structure/representation/spacefill';
import { assertUnreachable } from '../../../mol-util/type-helpers';
import { MesoscaleExplorerState } from '../app';
import { saturate } from '../../../mol-math/interpolate';
import { Material } from '../../../mol-util/material';
@@ -174,6 +174,8 @@ export const LodParams = {
approximate: Spheres.Params.approximate,
};
export const AnimationParams = getAnimationParam().params;
export const SimpleClipParams = {
type: PD.Select('none', PD.objectToOptions(Clip.Type, t => stringToWords(t))),
invert: PD.Boolean(false),
@@ -281,6 +283,7 @@ export const MesoscaleGroupParams = {
emissive: PD.Numeric(0, { min: 0, max: 1, step: 0.01 }),
lod: PD.Group(LodParams),
clip: PD.Group(SimpleClipParams),
animation: PD.Group(AnimationParams),
};
export type MesoscaleGroupProps = PD.Values<typeof MesoscaleGroupParams>;
@@ -318,38 +321,7 @@ export function getMesoscaleGroupParams(graphicsMode: GraphicsMode): MesoscaleGr
export type LodLevels = typeof SpacefillRepresentationProvider.defaultValues['lodLevels']
export function getLodLevels(graphicsMode: Exclude<GraphicsMode, 'custom'>): LodLevels {
switch (graphicsMode) {
case 'performance':
return [
{ minDistance: 1, maxDistance: 300, overlap: 0, stride: 1, scaleBias: 1 },
{ minDistance: 300, maxDistance: 2000, overlap: 0, stride: 40, scaleBias: 3 },
{ minDistance: 2000, maxDistance: 6000, overlap: 0, stride: 150, scaleBias: 3 },
{ minDistance: 6000, maxDistance: 10000000, overlap: 0, stride: 300, scaleBias: 2.5 },
];
case 'balanced':
return [
{ minDistance: 1, maxDistance: 500, overlap: 0, stride: 1, scaleBias: 1 },
{ minDistance: 500, maxDistance: 2000, overlap: 0, stride: 15, scaleBias: 3 },
{ minDistance: 2000, maxDistance: 6000, overlap: 0, stride: 70, scaleBias: 2.7 },
{ minDistance: 6000, maxDistance: 10000000, overlap: 0, stride: 200, scaleBias: 2.5 },
];
case 'quality':
return [
{ minDistance: 1, maxDistance: 1000, overlap: 0, stride: 1, scaleBias: 1 },
{ minDistance: 1000, maxDistance: 4000, overlap: 0, stride: 10, scaleBias: 3 },
{ minDistance: 4000, maxDistance: 10000, overlap: 0, stride: 50, scaleBias: 2.7 },
{ minDistance: 10000, maxDistance: 10000000, overlap: 0, stride: 200, scaleBias: 2.3 },
];
case 'ultra':
return [
{ minDistance: 1, maxDistance: 5000, overlap: 0, stride: 1, scaleBias: 1 },
{ minDistance: 5000, maxDistance: 10000, overlap: 0, stride: 10, scaleBias: 3 },
{ minDistance: 10000, maxDistance: 30000, overlap: 0, stride: 50, scaleBias: 2.5 },
{ minDistance: 30000, maxDistance: 10000000, overlap: 0, stride: 200, scaleBias: 2 },
];
default:
assertUnreachable(graphicsMode);
}
return Spheres.LodLevelsPresets[graphicsMode];
}
export type GraphicsMode = 'ultra' | 'quality' | 'balanced' | 'performance' | 'custom';

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2022-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2022-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -18,7 +18,7 @@ import { CombinedColorControl } from '../../../mol-plugin-ui/controls/color';
import { MarkerAction } from '../../../mol-util/marker-action';
import { EveryLoci, Loci } from '../../../mol-model/loci';
import { deepEqual } from '../../../mol-util';
import { ColorValueParam, ColorParams, ColorProps, DimLightness, LightnessParams, LodParams, MesoscaleGroup, MesoscaleGroupProps, OpacityParams, SimpleClipParams, SimpleClipProps, createClipMapping, getClipObjects, getDistinctGroupColors, RootParams, MesoscaleState, getRoots, getAllGroups, getAllLeafGroups, getFilteredEntities, getAllFilteredEntities, getGroups, getEntities, getAllEntities, getEntityLabel, updateColors, getGraphicsModeProps, GraphicsMode, MesoscaleStateParams, setGraphicsCanvas3DProps, PatternParams, expandAllGroups, EmissiveParams, IllustrativeParams, getCellDescription, getEntityDescription, getEveryEntity } from '../data/state';
import { ColorValueParam, ColorParams, ColorProps, DimLightness, LightnessParams, LodParams, AnimationParams, MesoscaleGroup, MesoscaleGroupProps, OpacityParams, SimpleClipParams, SimpleClipProps, createClipMapping, getClipObjects, getDistinctGroupColors, RootParams, MesoscaleState, getRoots, getAllGroups, getAllLeafGroups, getFilteredEntities, getAllFilteredEntities, getGroups, getEntities, getAllEntities, getEntityLabel, updateColors, getGraphicsModeProps, GraphicsMode, MesoscaleStateParams, setGraphicsCanvas3DProps, PatternParams, expandAllGroups, EmissiveParams, IllustrativeParams, getCellDescription, getEntityDescription, getEveryEntity } from '../data/state';
import React, { useState } from 'react';
import { MesoscaleExplorerState } from '../app';
import { StructureElement } from '../../../mol-model/structure/structure/element';
@@ -828,6 +828,26 @@ export class GroupNode extends Node<{ filter: string }, { isCollapsed: boolean,
update.commit();
};
updateAnimation = (values: PD.Values) => {
const update = this.plugin.state.data.build();
for (const r of this.allFilteredEntities) {
update.to(r).update(old => {
if (old.type) {
old.type.params.animation = values;
}
});
}
for (const g of this.allGroups) {
update.to(g).update(old => {
old.animation = values;
});
}
update.commit();
};
update = (props: MesoscaleGroupProps) => {
this.plugin.state.data.build().to(this.ref).update(props);
};
@@ -865,6 +885,7 @@ export class GroupNode extends Node<{ filter: string }, { isCollapsed: boolean,
const rootValue = this.cell.params?.values.color;
const clipValue = this.cell.params?.values.clip;
const lodValue = this.cell.params?.values.lod;
const animationValue = this.cell.params?.values.animation;
const isRoot = this.cell.params?.values.root;
const groups = this.groups;
@@ -904,6 +925,7 @@ export class GroupNode extends Node<{ filter: string }, { isCollapsed: boolean,
topRightIcon={CloseSvg} noTopMargin childrenClassName='msp-viewport-controls-panel-controls'>
<ParameterControls params={SimpleClipParams} values={clipValue} onChangeValues={this.updateClip} />
<ParameterControls params={LodParams} values={lodValue} onChangeValues={this.updateLod} />
<ParameterControls params={AnimationParams} values={animationValue} onChangeValues={this.updateAnimation} />
</ControlGroup>
</div>}
{this.state.action === 'root' && <div style={{ marginRight: 5 }} className='msp-accent-offset'>
@@ -1080,6 +1102,19 @@ export class EntityNode extends Node<{}, { action?: 'color' | 'clip', isDisabled
};
}
get animationValue(): PD.Values<typeof AnimationParams> | undefined {
const p = this.cell.transform.params?.type?.params?.animation;
if (!p) return;
return {
wiggleMode: p.wiggleMode,
wiggleSpeed: p.wiggleSpeed,
wiggleAmplitude: p.wiggleAmplitude,
wiggleFrequency: p.wiggleFrequency,
tumbleSpeed: p.tumbleSpeed,
tumbleAmplitude: p.tumbleAmplitude,
};
}
get patternValue(): { amplitude: number, frequency: number } | undefined {
const p = this.cell.transform.params;
if (p.type) return;
@@ -1194,6 +1229,15 @@ export class EntityNode extends Node<{}, { action?: 'color' | 'clip', isDisabled
}
};
updateAnimation = (values: PD.Values) => {
const params = this.cell.transform.params as StateTransformer.Params<StructureRepresentation3D>;
if (!params.type) return;
this.plugin.build().to(this.ref).update(old => {
old.type.params.animation = values;
}).commit();
};
updatePattern = (values: PD.Values) => {
return this.plugin.build().to(this.ref).update(old => {
if (!old.type) {
@@ -1213,6 +1257,7 @@ export class EntityNode extends Node<{}, { action?: 'color' | 'clip', isDisabled
const opacityValue = this.opacityValue;
const emissiveValue = this.emissiveValue;
const lodValue = this.lodValue;
const animationValue = this.animationValue;
const patternValue = this.patternValue;
const l = getEntityLabel(this.plugin, this.cell);
@@ -1251,6 +1296,7 @@ export class EntityNode extends Node<{}, { action?: 'color' | 'clip', isDisabled
topRightIcon={CloseSvg} noTopMargin childrenClassName='msp-viewport-controls-panel-controls'>
<ParameterMappingControl mapping={this.clipMapping} />
{lodValue && <ParameterControls params={LodParams} values={lodValue} onChangeValues={this.updateLod} />}
{animationValue && <ParameterControls params={AnimationParams} values={animationValue} onChangeValues={this.updateAnimation} />}
</ControlGroup>
</div>}
</>;

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2022-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2022-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -13,7 +13,7 @@ import { StructureMeasurementsControls } from '../../../mol-plugin-ui/structure/
import { MesoscaleExplorerState } from '../app';
import { MesoscaleState } from '../data/state';
import { EntityControls, FocusInfo, ModelInfo, SelectionInfo } from './entities';
import { LoaderControls, ExampleControls, SessionControls, SnapshotControls, DatabaseControls, MesoQuickStylesControls, ExplorerInfo } from './states';
import { LoaderControls, ExampleControls, SessionControls, SnapshotControls, DatabaseControls, MesoQuickStylesControls, MesoProceduralAnimationControls, ExplorerInfo } from './states';
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { TuneSvg } from '../../../mol-plugin-ui/controls/icons';
import { RendererParams } from '../../../mol-gl/renderer';
@@ -145,6 +145,7 @@ export class RightPanel extends PluginUIComponent<{}, { isDisabled: boolean }> {
<StructureMeasurementsControls initiallyCollapsed={true}/>
</>
<MesoQuickStylesControls />
<MesoProceduralAnimationControls />
<Spacer />
<SectionHeader title='Entities' />
<EntityControls />

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2022-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2022-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -8,7 +8,7 @@ import { MmcifFormat } from '../../../mol-model-formats/structure/mmcif';
import { MmcifProvider } from '../../../mol-plugin-state/formats/trajectory';
import { PluginStateObject } from '../../../mol-plugin-state/objects';
import { Button, ExpandGroup, IconButton } from '../../../mol-plugin-ui/controls/common';
import { GetAppSvg, HelpOutlineSvg, MagicWandSvg, TourSvg, Icon, OpenInBrowserSvg } from '../../../mol-plugin-ui/controls/icons';
import { AnimationSvg, GetAppSvg, HelpOutlineSvg, MagicWandSvg, TourSvg, Icon, OpenInBrowserSvg } from '../../../mol-plugin-ui/controls/icons';
import { CollapsableControls, PluginUIComponent } from '../../../mol-plugin-ui/base';
import { ApplyActionControl } from '../../../mol-plugin-ui/state/apply-action';
import { LocalStateSnapshotList, LocalStateSnapshotParams, LocalStateSnapshots } from '../../../mol-plugin-ui/state/snapshots';
@@ -24,7 +24,7 @@ import { createCellpackHierarchy } from '../data/cellpack/preset';
import { createGenericHierarchy } from '../data/generic/preset';
import { createMmcifHierarchy } from '../data/mmcif/preset';
import { createPetworldHierarchy } from '../data/petworld/preset';
import { getAllEntities, getEntityLabel, MesoscaleState, MesoscaleStateObject, setGraphicsCanvas3DProps, updateStyle } from '../data/state';
import { getAllEntities, getAllGroups, getEntityLabel, MesoscaleState, MesoscaleStateObject, setGraphicsCanvas3DProps, updateStyle } from '../data/state';
import { isTimingMode } from '../../../mol-util/debug';
import { now } from '../../../mol-util/now';
import { readFromFile } from '../../../mol-util/data-source';
@@ -779,3 +779,110 @@ export class MesoQuickStyles extends PluginUIComponent {
</>;
}
}
export class MesoProceduralAnimationControls extends CollapsableControls {
defaultState() {
return {
isCollapsed: true,
header: 'Procedural Animation',
brand: { accent: 'gray' as const, svg: AnimationSvg }
};
}
renderControls() {
return <>
<MesoProceduralAnimation />
</>;
}
}
class MesoProceduralAnimation extends PluginUIComponent {
private isMembrane(cell: { transform: { tags?: string[] } }) {
return cell.transform.tags?.some(t => t.includes('mem')) ?? false;
}
async dynamics() {
const update = this.plugin.state.data.build();
const entities = getAllEntities(this.plugin);
const groups = getAllGroups(this.plugin);
for (const entity of entities) {
const membrane = this.isMembrane(entity);
update.to(entity).update(old => {
if (old.type) {
old.type.params.animation = {
...old.type.params.animation,
wiggleMode: 'position',
wiggleSpeed: 7,
wiggleAmplitude: 1,
wiggleFrequency: 0.2,
tumbleSpeed: 1,
tumbleAmplitude: membrane ? 0 : 4,
tumbleFrequency: 0.2,
};
}
});
}
for (const group of groups) {
const membrane = this.isMembrane(group);
update.to(group).update(old => {
old.animation = {
...old.animation,
wiggleMode: 'position',
wiggleSpeed: 7,
wiggleAmplitude: 1,
wiggleFrequency: 0.2,
tumbleSpeed: 1,
tumbleAmplitude: membrane ? 0 : 4,
tumbleFrequency: 0.2,
};
});
}
await update.commit();
}
async clear() {
const update = this.plugin.state.data.build();
const entities = getAllEntities(this.plugin);
const groups = getAllGroups(this.plugin);
for (const entity of entities) {
update.to(entity).update(old => {
if (old.type) {
old.type.params.animation = {
...old.type.params.animation,
wiggleAmplitude: 0,
tumbleAmplitude: 0,
};
}
});
}
for (const group of groups) {
update.to(group).update(old => {
old.animation = {
...old.animation,
wiggleAmplitude: 0,
tumbleAmplitude: 0,
};
});
}
await update.commit();
}
render() {
return <>
<div className='msp-flex-row'>
<Button noOverflow title='Enable wiggle for all entities and tumble for non-membrane entities' onClick={() => this.dynamics()} style={{ width: 'auto' }}>
Dynamics
</Button>
<Button noOverflow title='Set wiggle and tumble amplitude to zero for all entities' onClick={() => this.clear()} style={{ width: 'auto' }}>
Clear
</Button>
</div>
</>;
}
}

View File

@@ -14,7 +14,7 @@ import { MVSData } from '../../extensions/mvs/mvs-data';
import { StringLike } from '../../mol-io/common/string-like';
import { Structure, StructureElement } from '../../mol-model/structure';
import { Volume } from '../../mol-model/volume';
import { OpenFiles } from '../../mol-plugin-state/actions/file';
import { DownloadFile, OpenFiles } from '../../mol-plugin-state/actions/file';
import { DownloadStructure, PdbDownloadProvider } from '../../mol-plugin-state/actions/structure';
import { DownloadDensity } from '../../mol-plugin-state/actions/volume';
import { PresetTrajectoryHierarchy } from '../../mol-plugin-state/builder/structure/hierarchy-preset';
@@ -523,6 +523,17 @@ export class Viewer {
}
}
loadUrl(url: string, format: string, isBinary = false) {
return this.plugin.runTask(Task.create('Load URL', async taskCtx => {
await this.plugin.state.data.applyAction(DownloadFile, {
url: Asset.Url(url),
format,
isBinary,
visuals: true
}).runInContext(taskCtx);
}));
}
handleResize() {
this.plugin.layout.events.updated.next(void 0);
}

View File

@@ -1,14 +1,16 @@
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Adam Midlik <midlik@gmail.com>
* @author Russ Taylor <russ@reliasolve.com>
*/
import { ANVILMembraneOrientation } from '../../extensions/anvil/behavior';
import { AssemblySymmetry } from '../../extensions/assembly-symmetry';
import { Backgrounds } from '../../extensions/backgrounds';
import { DebugHelpers } from '../../extensions/debug-helpers';
import { DnatcoNtCs } from '../../extensions/dnatco';
import { G3DFormat } from '../../extensions/g3d/format';
import { GeometryExport } from '../../extensions/geo-export';
@@ -27,16 +29,19 @@ import { ZenodoImport } from '../../extensions/zenodo';
import { PluginSpec } from '../../mol-plugin/spec';
import { MVSData } from '../../extensions/mvs/mvs-data';
import * as MVSUtil from '../../extensions/mvs/util';
import { KinemageExtension } from '../../extensions/kinemage/behavior';
export const ExtensionMap = {
// Mol* built-in extensions
'mvs': PluginSpec.Behavior(MolViewSpec),
'backgrounds': PluginSpec.Behavior(Backgrounds),
'debug-helpers': PluginSpec.Behavior(DebugHelpers),
'model-export': PluginSpec.Behavior(ModelExport),
'mp4-export': PluginSpec.Behavior(Mp4Export),
'geo-export': PluginSpec.Behavior(GeometryExport),
'zenodo-import': PluginSpec.Behavior(ZenodoImport),
'wwpdb-chemical-component-dictionary': PluginSpec.Behavior(wwPDBChemicalComponentDictionary),
'kinemage': PluginSpec.Behavior(KinemageExtension),
// 3rd party extensions
'pdbe-structure-quality-report': PluginSpec.Behavior(PDBeStructureQualityReport),

View File

@@ -129,6 +129,11 @@
var modelArchive = getParam('model-archive', '[^&]+').trim();
if (modelArchive) viewer.loadModelArchive(modelArchive);
var url = getParam('url', '[^&]+').trim();
var urlFormat = getParam('url-format', '[^&]+').trim() || undefined;
var urlIsBinary = getParam('url-is-binary', '[^&]+').trim() === '1';
if (url && urlFormat) viewer.loadUrl(url, urlFormat, urlIsBinary);
window.addEventListener('unload', () => {
// to aid GC
viewer.dispose();

View File

@@ -1,17 +1,16 @@
#!/usr/bin/env node
/**
* Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2020-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Josh McMenemy <josh.mcmenemy@gmail.com>
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import * as argparse from 'argparse';
import * as path from 'path';
import util from 'util';
import fs from 'fs';
require('util.promisify').shim();
const writeFile = util.promisify(fs.writeFile);
const writeFileAsync = fs.promises.writeFile;
import { DatabaseCollection } from '../../mol-data/db';
import { CCD_Schema } from '../../mol-io/reader/cif/schema/ccd';
@@ -32,7 +31,7 @@ function extractIonNames(ccd: DatabaseCollection<CCD_Schema>) {
function writeIonNamesFile(filePath: string, ionNames: string[]) {
const output = `/**
* Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2020-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* Code-generated ion names params file. Names extracted from CCD components.
*
@@ -41,7 +40,7 @@ function writeIonNamesFile(filePath: string, ionNames: string[]) {
export const IonNames = new Set(${JSON.stringify(ionNames).replace(/"/g, "'").replace(/,/g, ', ')});
`;
writeFile(filePath, output);
writeFileAsync(filePath, output);
}
async function run(out: string, options = DefaultDataOptions) {

View File

@@ -1,16 +1,15 @@
#!/usr/bin/env node
/**
* Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2022-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import * as argparse from 'argparse';
import * as path from 'path';
import util from 'util';
import fs from 'fs';
require('util.promisify').shim();
const writeFile = util.promisify(fs.writeFile);
const writeFileAsync = fs.promises.writeFile;
import { DatabaseCollection } from '../../mol-data/db';
import { CCD_Schema } from '../../mol-io/reader/cif/schema/ccd';
@@ -44,7 +43,7 @@ function writeSaccharideNamesFile(filePath: string, ionNames: string[]) {
export const SaccharideNames = new Set(${JSON.stringify(ionNames).replace(/"/g, "'").replace(/,/g, ', ')});
`;
writeFile(filePath, output);
writeFileAsync(filePath, output);
}
async function run(out: string, options = DefaultDataOptions) {

View File

@@ -1,16 +1,15 @@
#!/usr/bin/env node
/**
* Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import * as argparse from 'argparse';
import * as util from 'util';
import * as path from 'path';
import * as fs from 'fs';
require('util.promisify').shim();
const writeFile = util.promisify(fs.writeFile);
const writeFileAsync = fs.promises.writeFile;
import { Database, Table, DatabaseCollection } from '../../mol-data/db';
import { CCD_Schema } from '../../mol-io/reader/cif/schema/ccd';
@@ -250,14 +249,14 @@ async function run(out: string, binary = false, options = DefaultDataOptions, cc
if (!fs.existsSync(path.dirname(out))) {
fs.mkdirSync(path.dirname(out));
}
writeFile(out, ccbCif);
writeFileAsync(out, ccbCif);
if (!!ccaOut) {
const ccaCif = getEncodedCif(CCA_TABLE_NAME, atoms, binary);
if (!fs.existsSync(path.dirname(ccaOut))) {
fs.mkdirSync(path.dirname(ccaOut));
}
writeFile(ccaOut, ccaCif);
writeFileAsync(ccaOut, ccaCif);
}
}

View File

@@ -1,17 +1,15 @@
/**
* Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import * as util from 'util';
import * as path from 'path';
import * as fs from 'fs';
import * as zlib from 'zlib';
import fetch from 'node-fetch';
require('util.promisify').shim();
const readFile = util.promisify(fs.readFile);
const writeFile = util.promisify(fs.writeFile);
const readFileAsync = fs.promises.readFile;
const writeFileAsync = fs.promises.writeFile;
import { Progress } from '../../mol-task';
import { Database } from '../../mol-data/db';
@@ -27,9 +25,9 @@ export async function ensureAvailable(path: string, url: string, forceDownload =
fs.mkdirSync(DATA_DIR);
}
if (url.endsWith('.gz')) {
await writeFile(path, zlib.gunzipSync(await data.buffer()));
await writeFileAsync(path, zlib.gunzipSync(await data.arrayBuffer()));
} else {
await writeFile(path, await data.text());
await writeFileAsync(path, await data.text());
}
console.log(`done downloading ${url}`);
}
@@ -41,7 +39,7 @@ export async function ensureDataAvailable(options: DataOptions) {
}
export async function readFileAsCollection<S extends Database.Schema>(path: string, schema: S) {
const parsed = await parseCif(await readFile(path, 'utf8'));
const parsed = await parseCif(await readFileAsync(path, 'utf8'));
return CIF.toDatabaseCollection(schema, parsed.result);
}

View File

@@ -1,8 +1,9 @@
/**
* Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2017-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
* @author Sebastian Bittrich <sebastian.bittrich@rcsb.org>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import { CIF, CifCategory, getCifFieldType, CifField, CifFile } from '../../mol-io/reader/cif';
@@ -22,7 +23,7 @@ function showProgress(p: Progress) {
process.stdout.write(`\r${Progress.format(p)}`);
}
const readFileAsync = util.promisify(fs.readFile);
const readFileAsync = fs.promises.readFile;
const unzipAsync = util.promisify<zlib.InputType, Buffer>(zlib.unzip);
async function readFile(ctx: RuntimeContext, filename: string): Promise<ReaderResult<CifFile>> {

View File

@@ -12,7 +12,6 @@ import * as fs from 'fs';
import * as zlib from 'zlib';
import { convert } from './converter';
require('util.promisify').shim();
async function process(srcPath: string, outPath: string, configPath?: string, filterPath?: string) {
const config = configPath ? JSON.parse(fs.readFileSync(configPath, 'utf8')) : void 0;

View File

@@ -1,14 +1,14 @@
#!/usr/bin/env node
/**
* Copyright (c) 2017-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2017-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import * as argparse from 'argparse';
import * as fs from 'fs';
import * as path from 'path';
import fetch from 'node-fetch';
import { parseCsv } from '../../mol-io/reader/csv/parser';
import { CifFrame, CifBlock } from '../../mol-io/reader/cif';

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2017-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -65,7 +65,9 @@ function getTypeDef(c: Column): string {
case 'float': return 'float';
case 'coord': return 'coord';
case 'enum':
return `Aliased<'${c.values.map(v => v.replace(/'/g, '\\\'')).join(`' | '`)}'>(${c.subType})`;
return c.subType === 'int'
? `Aliased<${c.values.join(' | ')}>(${c.subType})`
: `Aliased<'${c.values.map(v => v.replace(/'/g, '\\\'')).join(`' | '`)}'>(${c.subType})`;
case 'matrix':
return `Matrix(${c.rows}, ${c.columns})`;
case 'vector':

View File

@@ -3,12 +3,12 @@
* Copyright (c) 2020-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import * as argparse from 'argparse';
import * as fs from 'fs';
import * as path from 'path';
import fetch from 'node-fetch';
import { UniqueArray } from '../../mol-data/generic';
const LIPIDS_DIR = path.resolve(__dirname, '../../../../build/lipids/');

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@@ -1,18 +1,16 @@
/**
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import * as util from 'util';
import * as fs from 'fs';
import fetch from 'node-fetch';
require('util.promisify').shim();
import { CIF } from '../../mol-io/reader/cif';
import { Progress } from '../../mol-task';
const readFileAsync = util.promisify(fs.readFile);
const readFileAsync = fs.promises.readFile;
async function readFile(path: string) {
if (path.match(/\.bcif$/)) {

View File

@@ -7,7 +7,6 @@
*/
import * as argparse from 'argparse';
require('util.promisify').shim();
import { CifFrame } from '../../mol-io/reader/cif';
import { Model, Structure, StructureElement, Unit, StructureProperties, UnitRing, Trajectory } from '../../mol-model/structure';

View File

@@ -1,14 +1,14 @@
#!/usr/bin/env node
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import * as fs from 'fs';
import * as argparse from 'argparse';
import * as util from 'util';
import { Volume } from '../../mol-model/volume';
import { downloadCif } from './helpers';
@@ -20,8 +20,7 @@ import { createVolumeIsosurfaceMesh } from '../../mol-repr/volume/isosurface';
import { Theme } from '../../mol-theme/theme';
import { volumeFromDensityServerData, DscifFormat } from '../../mol-model-formats/volume/density-server';
require('util.promisify').shim();
const writeFileAsync = util.promisify(fs.writeFile);
const writeFileAsync = fs.promises.writeFile;
async function getVolume(url: string): Promise<Volume> {
const cif = await downloadCif(url, true);

View File

@@ -1,11 +1,11 @@
/**
* Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2017-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import express from 'express';
import fetch from 'node-fetch';
import { createMapping } from './mapping';
async function getMappings(id: string) {

View File

@@ -1,10 +1,10 @@
/**
* Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2017-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
* @author Paul Pillot <paul.pillot@tandemai.com>
*/
import fetch from 'node-fetch';
import { createMapping } from './mapping';
(async function () {

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2020-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2020-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
*/
@@ -118,6 +118,7 @@ export const CreateOrbitalVolume = PluginStateTransform.BuiltIn({
sourceData: CubeGridFormat(data),
customProperties: new CustomProperties(),
_propertyData: Object.create(null),
_localPropertyData: Object.create(null)
};
if (params.clampValues?.name === 'on') {
@@ -151,6 +152,7 @@ export const CreateOrbitalDensityVolume = PluginStateTransform.BuiltIn({
sourceData: CubeGridFormat(data),
customProperties: new CustomProperties(),
_propertyData: Object.create(null),
_localPropertyData: Object.create(null)
};
if (params.clampValues?.name === 'on') {

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2018-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -18,32 +18,33 @@ import { TransformData } from '../../mol-geo/geometry/transform-data';
import { sphereVertexCount } from '../../mol-geo/primitive/sphere';
import { ValueCell } from '../../mol-util';
import { Geometry } from '../../mol-geo/geometry/geometry';
import { DebugHelper } from '../../mol-canvas3d/helper/debug-registry';
export const DebugHelperParams = {
export const BoundingSphereHelperParams = {
sceneBoundingSpheres: PD.Boolean(false, { description: 'Show full scene bounding spheres.' }),
visibleSceneBoundingSpheres: PD.Boolean(false, { description: 'Show visible scene bounding spheres.' }),
objectBoundingSpheres: PD.Boolean(false, { description: 'Show bounding spheres of visible render objects.' }),
instanceBoundingSpheres: PD.Boolean(false, { description: 'Show bounding spheres of visible instances.' }),
};
export type DebugHelperParams = typeof DebugHelperParams
export type DebugHelperProps = PD.Values<DebugHelperParams>
export type BoundingSphereHelperParams = typeof BoundingSphereHelperParams;
export type BoundingSphereHelperProps = PD.Values<BoundingSphereHelperParams>;
type BoundingSphereData = { boundingSphere: Sphere3D, renderObject: GraphicsRenderObject, mesh: Mesh }
export class BoundingSphereHelper {
export class BoundingSphereHelper implements DebugHelper<BoundingSphereHelperProps> {
readonly scene: Scene;
private readonly parent: Scene;
private _props: DebugHelperProps;
private _props: BoundingSphereHelperProps;
private objectsData = new Map<GraphicsRenderObject, BoundingSphereData>();
private instancesData = new Map<GraphicsRenderObject, BoundingSphereData>();
private sceneData: BoundingSphereData | undefined;
private visibleSceneData: BoundingSphereData | undefined;
constructor(ctx: WebGLContext, parent: Scene, props: Partial<DebugHelperProps>) {
constructor(ctx: WebGLContext, parent: Scene, props: Partial<BoundingSphereHelperProps>) {
this.scene = Scene.create(ctx, 'blended');
this.parent = parent;
this._props = { ...PD.getDefaultValues(DebugHelperParams), ...props };
this._props = { ...PD.getDefaultValues(BoundingSphereHelperParams), ...props };
}
update() {
@@ -120,9 +121,9 @@ export class BoundingSphereHelper {
this._props.objectBoundingSpheres || this._props.instanceBoundingSpheres
);
}
get props() { return this._props as Readonly<DebugHelperProps>; }
get props() { return this._props as Readonly<BoundingSphereHelperProps>; }
setProps(props: Partial<DebugHelperProps>) {
setProps(props: Partial<BoundingSphereHelperProps>) {
Object.assign(this._props, props);
if (this.isEnabled) this.update();
}
@@ -162,4 +163,4 @@ const instanceMaterialId = getNextMaterialId();
function createBoundingSphereRenderObject(mesh: Mesh, color: Color, materialId: number, transform?: TransformData) {
const values = Mesh.Utils.createValuesSimple(mesh, { alpha: 0.1, doubleSided: false, cellSize: 0, batchSize: 0 }, color, 1, transform);
return createRenderObject('mesh', values, { disposed: false, visible: true, alphaFactor: 1, pickable: false, colorOnly: false, opaque: false, writeDepth: false }, materialId);
}
}

View File

@@ -0,0 +1,403 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { createRenderObject, GraphicsRenderObject, getNextMaterialId } from '../../mol-gl/render-object';
import { MeshBuilder } from '../../mol-geo/geometry/mesh/mesh-builder';
import { addSphere } from '../../mol-geo/geometry/mesh/builder/sphere';
import { addCylinder } from '../../mol-geo/geometry/mesh/builder/cylinder';
import { Mesh } from '../../mol-geo/geometry/mesh/mesh';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { Scene } from '../../mol-gl/scene';
import { WebGLContext } from '../../mol-gl/webgl/context';
import { Color } from '../../mol-util/color';
import { ColorNames } from '../../mol-util/color/names';
import { Clip } from '../../mol-util/clip';
import { Mat4 } from '../../mol-math/linear-algebra/3d/mat4';
import { Quat } from '../../mol-math/linear-algebra/3d/quat';
import { Vec3 } from '../../mol-math/linear-algebra/3d/vec3';
import { Box } from '../../mol-geo/primitive/box';
import { Plane } from '../../mol-geo/primitive/plane';
import { Cylinder } from '../../mol-geo/primitive/cylinder';
import { Sphere } from '../../mol-geo/primitive/sphere';
import { DebugHelper } from '../../mol-canvas3d/helper/debug-registry';
export const ClipObjectHelperParams = {
clipObjects: PD.Boolean(false, { description: 'Show clip-objects of visible render objects.' }),
};
export type ClipObjectHelperParams = typeof ClipObjectHelperParams;
export type ClipObjectHelperProps = PD.Values<ClipObjectHelperParams>;
//
/** Serializes clip object params to a string key for deduplication */
function clipObjectKey(type: number, invert: boolean, position: ArrayLike<number>, posOffset: number, rotation: ArrayLike<number>, rotOffset: number, scale: ArrayLike<number>, scaleOffset: number, transform: ArrayLike<number>, transformOffset: number): string {
// Round floats to 5 decimal places to avoid floating point noise
const r = (v: number) => Math.round(v * 100000) / 100000;
const parts = [
type, invert ? 1 : 0,
r(position[posOffset]), r(position[posOffset + 1]), r(position[posOffset + 2]),
r(rotation[rotOffset]), r(rotation[rotOffset + 1]), r(rotation[rotOffset + 2]), r(rotation[rotOffset + 3]),
r(scale[scaleOffset]), r(scale[scaleOffset + 1]), r(scale[scaleOffset + 2]),
];
for (let j = 0; j < 16; ++j) {
parts.push(r(transform[transformOffset + j]));
}
return parts.join(',');
}
type ClipObjectData = {
key: string,
renderObject: GraphicsRenderObject,
indicatorRenderObject: GraphicsRenderObject,
mesh: Mesh,
}
const clipObjectColors: Record<number, Color> = {
[Clip.Type.plane]: ColorNames.orange,
[Clip.Type.sphere]: ColorNames.green,
[Clip.Type.cube]: ColorNames.dodgerblue,
[Clip.Type.cylinder]: ColorNames.gold,
[Clip.Type.infiniteCone]: ColorNames.crimson,
};
const clipMaterialId = getNextMaterialId();
const indicatorMaterialId = getNextMaterialId();
// Pre-rotation matrices for aligning primitives to GLSL SDF local frames
// Plane: Rx(-90°) maps primitive Z-normal to GLSL Y-normal
const preRotPlaneQuat = Quat.setAxisAngle(Quat(), Vec3.create(1, 0, 0), -Math.PI / 2);
const preRotPlaneMat = Mat4.fromQuat(Mat4(), preRotPlaneQuat);
// Cone: Rx(+90°) maps primitive Y-axis to GLSL Z-axis
const preRotConeQuat = Quat.setAxisAngle(Quat(), Vec3.create(1, 0, 0), Math.PI / 2);
const preRotConeMat = Mat4.fromQuat(Mat4(), preRotConeQuat);
// Temp variables for constructing transforms
const _position = Vec3();
const _rotation = Quat();
const _scale = Vec3();
const _clipTransform = Mat4();
const _invClipTransform = Mat4();
const _rotMat = Mat4();
const _translateMat = Mat4();
const _baseMat = Mat4();
const _tmpMat = Mat4();
const _axisEnd = Vec3();
const _yAxis = Vec3.create(0, 1, 0);
const _zAxis = Vec3.create(0, 0, 1);
const _indicatorPos = Vec3();
export class ClipObjectHelper implements DebugHelper<ClipObjectHelperProps> {
readonly scene: Scene;
private readonly parent: Scene;
private _props: ClipObjectHelperProps;
private objectsData = new Map<string, ClipObjectData>();
constructor(ctx: WebGLContext, parent: Scene, props: Partial<ClipObjectHelperProps>) {
this.scene = Scene.create(ctx, 'blended');
this.parent = parent;
this._props = { ...PD.getDefaultValues(ClipObjectHelperParams), ...props };
}
update() {
const currentKeys = new Set<string>();
const sceneRadius = this.parent.boundingSphereVisible.radius || 50;
this.parent.forEach((r, ro) => {
if (!ro.state.visible) return;
const count = ro.values.dClipObjectCount.ref.value;
if (count === 0) return;
const types = ro.values.uClipObjectType.ref.value;
const inverts = ro.values.uClipObjectInvert.ref.value;
const positions = ro.values.uClipObjectPosition.ref.value;
const rotations = ro.values.uClipObjectRotation.ref.value;
const scales = ro.values.uClipObjectScale.ref.value;
const transforms = ro.values.uClipObjectTransform.ref.value;
for (let i = 0; i < count; ++i) {
const type = types[i];
if (type === Clip.Type.none) continue;
const key = clipObjectKey(
type, inverts[i],
positions, i * 3,
rotations, i * 4,
scales, i * 3,
transforms, i * 16
);
currentKeys.add(key);
if (this.objectsData.has(key)) continue;
// Extract per-object params
Vec3.fromArray(_position, positions, i * 3);
Quat.fromArray(_rotation, rotations, i * 4);
Quat.normalize(_rotation, _rotation); // ensure unit quaternion for proper rotation
Vec3.fromArray(_scale, scales, i * 3);
Mat4.fromArray(_clipTransform, transforms, i * 16);
// Build base transform (translate * rotate) without scale,
// so each shape can insert pre-rotations before scale.
Mat4.fromQuat(_rotMat, _rotation);
Mat4.fromTranslation(_translateMat, _position);
Mat4.mul(_baseMat, _translateMat, _rotMat);
// apply inverse of clip transform
if (!Mat4.isIdentity(_clipTransform)) {
Mat4.invert(_invClipTransform, _clipTransform);
Mat4.mul(_baseMat, _invClipTransform, _baseMat);
}
const mesh = createClipObjectMesh(type, _baseMat, _scale, sceneRadius);
const color = clipObjectColors[type] || ColorNames.white;
const renderObject = createClipObjectRenderObject(mesh, color, clipMaterialId, type);
// Create position/rotation indicator mesh
const invert = inverts[i];
const indicatorMesh = createIndicatorMesh(_position, _rotation, _clipTransform, _scale, type, invert);
const indicatorRenderObject = createIndicatorRenderObject(indicatorMesh, indicatorMaterialId);
this.scene.add(renderObject);
this.scene.add(indicatorRenderObject);
this.objectsData.set(key, { key, renderObject, indicatorRenderObject, mesh });
}
});
// Remove clip objects no longer present
this.objectsData.forEach((data, key) => {
if (!currentKeys.has(key)) {
this.scene.remove(data.renderObject);
this.scene.remove(data.indicatorRenderObject);
this.objectsData.delete(key);
}
});
this.scene.update(void 0, false);
this.scene.commit();
}
syncVisibility() {
const visible = this._props.clipObjects;
this.objectsData.forEach(data => {
data.renderObject.state.visible = visible;
data.indicatorRenderObject.state.visible = visible;
});
}
clear() {
this.objectsData.clear();
this.scene.clear();
}
get isEnabled() {
return this._props.clipObjects;
}
get props() { return this._props as Readonly<ClipObjectHelperProps>; }
setProps(props: Partial<ClipObjectHelperProps>) {
Object.assign(this._props, props);
if (this.isEnabled) this.update();
}
}
//
function createClipObjectMesh(type: number, baseMat: Mat4, scale: Vec3, sceneRadius: number): Mesh {
switch (type) {
case Clip.Type.plane: return createPlaneMesh(baseMat, sceneRadius);
case Clip.Type.sphere: return createSphereMesh(baseMat, scale);
case Clip.Type.cube: return createCubeMesh(baseMat, scale);
case Clip.Type.cylinder: return createCylinderMesh(baseMat, scale);
case Clip.Type.infiniteCone: return createConeMesh(baseMat, scale, sceneRadius);
default: return createSphereMesh(baseMat, scale); // fallback
}
}
/**
* Plane: GLSL normal is quaternionTransform(rotation, vec3(0,1,0)) — Y-up default.
* Plane() primitive lies in XY with normal (0,0,1) along Z.
* Pre-rotate Rx(-90°) to align primitive Z-normal to GLSL Y-normal.
* Sized to cover the scene bounding sphere. Clip scale is ignored (plane is infinite in GLSL).
*/
function createPlaneMesh(baseMat: Mat4, sceneRadius: number): Mesh {
const size = Math.max(sceneRadius * 2, 10);
// baseMat * preRotPlane * uniformScale(size)
Mat4.mul(_tmpMat, baseMat, preRotPlaneMat);
Mat4.scale(_tmpMat, _tmpMat, Vec3.create(size, size, 1));
const plane = Plane();
const builderState = MeshBuilder.createState(256, 128);
MeshBuilder.addPrimitive(builderState, _tmpMat, plane);
// Add flipped backface for double-sided visibility
MeshBuilder.addPrimitiveFlipped(builderState, _tmpMat, plane);
return MeshBuilder.getMesh(builderState);
}
/**
* Sphere: SDF uses scale * 0.5 as the radii (ellipsoid).
* Sphere primitive has radius 1.
* Transform: baseMat * scale * 0.5
*/
function createSphereMesh(baseMat: Mat4, scale: Vec3): Mesh {
const detail = 2;
const sphere = getSphereForHelper(detail);
// baseMat * scale(scale * 0.5)
Mat4.scale(_tmpMat, baseMat, Vec3.create(scale[0] * 0.5, scale[1] * 0.5, scale[2] * 0.5));
const vertexCount = 10 * Math.pow(2, 2 * detail) + 2;
const builderState = MeshBuilder.createState(vertexCount * 3, vertexCount);
MeshBuilder.addPrimitive(builderState, _tmpMat, sphere);
return MeshBuilder.getMesh(builderState);
}
let _helperSphere: ReturnType<typeof Sphere> | undefined;
function getSphereForHelper(detail: number) {
if (!_helperSphere) _helperSphere = Sphere(detail);
return _helperSphere;
}
/**
* Cube: SDF uses scale * 0.5 as half-extents.
* Box() primitive is ±0.5 (unit cube), so scaling by `scale` gives half-extents of scale*0.5.
*/
function createCubeMesh(baseMat: Mat4, scale: Vec3): Mesh {
// baseMat * scale(scale)
Mat4.scale(_tmpMat, baseMat, scale);
const box = Box();
const builderState = MeshBuilder.createState(256, 128);
MeshBuilder.addPrimitive(builderState, _tmpMat, box);
return MeshBuilder.getMesh(builderState);
}
/**
* Cylinder: SDF axis along Y, radius = scale.x * 0.5, half-height = scale.y * 0.5.
* Cylinder primitive: axis along Y, radius=1 in XZ, half-height=0.5 in Y.
* Need: X/Z *= scale.x * 0.5 (radius 1 → scale.x*0.5), Y *= scale.y (half-height 0.5 → scale.y*0.5).
*/
function createCylinderMesh(baseMat: Mat4, scale: Vec3): Mesh {
const cyl = Cylinder({ radiusTop: 1, radiusBottom: 1, height: 1, radialSegments: 16, heightSegments: 1, topCap: true, bottomCap: true });
// baseMat * scale(scale.x * 0.5, scale.y, scale.x * 0.5) — use scale.x for both radial axes
Mat4.scale(_tmpMat, baseMat, Vec3.create(scale[0] * 0.5, scale[1], scale[0] * 0.5));
const vertexCount = cyl.vertices.length / 3;
const builderState = MeshBuilder.createState(vertexCount * 3, vertexCount);
MeshBuilder.addPrimitive(builderState, _tmpMat, cyl);
return MeshBuilder.getMesh(builderState);
}
/**
* InfiniteCone: GLSL SDF axis along Z, radial in XY.
* surface: size.x * length(t.xy) + size.y * t.z = 0 (size = scale * 0.5)
* half-angle: tan(θ) = scale.y / scale.x
* apex at clip position (origin), opens in -Z direction.
*
* Cylinder primitive (radiusTop=0, radiusBottom=1, height=1):
* axis along Y, tip at Y=+0.5, base at Y=-0.5, base radius=1.
*
* Transform chain (right-to-left):
* 1. Scale(baseRadius, coneLength, baseRadius): stretch primitive to correct proportions
* 2. Translate(0, -0.5*coneLength, 0): move tip from Y=+0.5·cL to Y=0 (apex at origin)
* (after scale, tip is at Y=+0.5·cL; shifting by -0.5·cL puts it at Y=0)
* 3. preRotCone Rx(+90°): map prim-Y→Z, so cone axis becomes Z, opening in -Z
* 4. baseMat: position + rotation of clip object
*/
function createConeMesh(baseMat: Mat4, scale: Vec3, sceneRadius: number): Mesh {
const cone = Cylinder({ radiusTop: 0, radiusBottom: 1, height: 1, radialSegments: 16, heightSegments: 1, topCap: false, bottomCap: true });
// Visible length of the (infinite) cone, and base radius matching the GLSL half-angle
const coneLength = Math.max(sceneRadius * 2, 10);
const tanHalfAngle = (scale[1] || 1) / (scale[0] || 1); // tan(θ) = scaleY / scaleX
const baseRadius = coneLength * tanHalfAngle;
// baseMat * preRotCone * Translate(0, -coneLength/2, 0) * Scale(baseRadius, coneLength, baseRadius)
const scaleMat = Mat4.fromScaling(Mat4(), Vec3.create(baseRadius, coneLength, baseRadius));
const translateMat = Mat4.fromTranslation(Mat4(), Vec3.create(0, -coneLength * 0.5, 0));
Mat4.mul(_tmpMat, translateMat, scaleMat);
Mat4.mul(_tmpMat, preRotConeMat, _tmpMat);
Mat4.mul(_tmpMat, baseMat, _tmpMat);
const vertexCount = cone.vertices.length / 3;
const builderState = MeshBuilder.createState(vertexCount * 3, vertexCount);
MeshBuilder.addPrimitive(builderState, _tmpMat, cone);
return MeshBuilder.getMesh(builderState);
}
function createClipObjectRenderObject(mesh: Mesh, color: Color, materialId: number, type: number) {
const alpha = type === Clip.Type.plane ? 0.25 : 0.15;
const values = Mesh.Utils.createValuesSimple(mesh, { alpha, doubleSided: false, cellSize: 0, batchSize: 0 }, color, 1);
return createRenderObject('mesh', values, { disposed: false, visible: true, alphaFactor: 1, pickable: false, colorOnly: false, opaque: false, writeDepth: false }, materialId);
}
/**
* Create a mesh with a sphere at the clip object position and a cylinder
* along the characteristic axis to indicate orientation.
*
* - Plane/sphere/cube/cylinder: axis = rotated Y (matches GLSL normal/axis direction)
* - InfiniteCone: axis = rotated Z (cone axis is Z in local frame)
* - Plane with invert: direction is flipped
*/
function createIndicatorMesh(position: Vec3, rotation: Quat, clipTransform: Mat4, scale: Vec3, type: number, invert: boolean): Mesh {
const objectSize = Math.max(scale[0], scale[1], scale[2]);
const sphereRadius = Math.max(objectSize * 0.004, 0.01);
const cylinderRadius = sphereRadius * 0.4;
const axisLength = Math.max(objectSize * 0.1, 2);
// Transform position by inverse of clipTransform if non-identity
Vec3.copy(_indicatorPos, position);
if (!Mat4.isIdentity(clipTransform)) {
Mat4.invert(_invClipTransform, clipTransform);
Vec3.transformMat4(_indicatorPos, _indicatorPos, _invClipTransform);
}
// Choose the local-frame axis based on clip type
const localAxis = type === Clip.Type.infiniteCone ? _zAxis : _yAxis;
Vec3.transformQuat(_axisEnd, localAxis, rotation);
// Cone opens in -Z locally, so negate to point along the cone opening
if (type === Clip.Type.infiniteCone) {
Vec3.negate(_axisEnd, _axisEnd);
}
// For planes, the normal points toward the clipped (removed) side.
// Flip so the indicator points toward the non-clipped (kept) geometry.
// When inverted, the kept side is the normal side, so don't flip.
if (type === Clip.Type.plane && !invert) {
Vec3.negate(_axisEnd, _axisEnd);
}
// If clipTransform is non-identity, also transform the axis direction
if (!Mat4.isIdentity(clipTransform)) {
// Transform direction (not position) by inverse clipTransform
const endWorld = Vec3();
Vec3.add(endWorld, position, Vec3.scale(Vec3(), _axisEnd, axisLength));
Vec3.transformMat4(endWorld, endWorld, _invClipTransform);
Vec3.sub(_axisEnd, endWorld, _indicatorPos);
Vec3.normalize(_axisEnd, _axisEnd);
}
// Axis cylinder endpoint
const axisEndPoint = Vec3();
Vec3.scaleAndAdd(axisEndPoint, _indicatorPos, _axisEnd, axisLength);
const builderState = MeshBuilder.createState(512, 256);
// Position sphere
addSphere(builderState, _indicatorPos, sphereRadius, 1);
// Rotation axis cylinder
addCylinder(builderState, _indicatorPos, axisEndPoint, 1, { radiusTop: cylinderRadius, radiusBottom: cylinderRadius, radialSegments: 8 });
// Small sphere at tip of axis
addSphere(builderState, axisEndPoint, cylinderRadius * 1.5, 1);
return MeshBuilder.getMesh(builderState);
}
function createIndicatorRenderObject(mesh: Mesh, materialId: number) {
const values = Mesh.Utils.createValuesSimple(mesh, { alpha: 0.7, doubleSided: false, cellSize: 0, batchSize: 0 }, ColorNames.white, 1);
return createRenderObject('mesh', values, { disposed: false, visible: true, alphaFactor: 1, pickable: false, colorOnly: false, opaque: false, writeDepth: false }, materialId);
}

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@@ -0,0 +1,145 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { createRenderObject, GraphicsRenderObject, getNextMaterialId } from '../../mol-gl/render-object';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { Scene } from '../../mol-gl/scene';
import { WebGLContext } from '../../mol-gl/webgl/context';
import { ColorNames } from '../../mol-util/color/names';
import { Lines } from '../../mol-geo/geometry/lines/lines';
import { LinesBuilder } from '../../mol-geo/geometry/lines/lines-builder';
import { Mat4 } from '../../mol-math/linear-algebra/3d/mat4';
import { DirectVolumeValues } from '../../mol-gl/renderable/direct-volume';
import { addBox } from '../../mol-geo/geometry/lines/builder/box';
import { DebugHelper } from '../../mol-canvas3d/helper/debug-registry';
export const DirectVolumeHelperParams = {
directVolumeEdges: PD.Boolean(false, { description: 'Show edges of visible direct-volume render objects.' }),
};
export type DirectVolumeHelperParams = typeof DirectVolumeHelperParams;
export type DirectVolumeHelperProps = PD.Values<DirectVolumeHelperParams>;
const directVolumeMaterialId = getNextMaterialId();
type TrackedEntry = { ro: GraphicsRenderObject, version: number };
export class DirectVolumeHelper implements DebugHelper<DirectVolumeHelperProps> {
readonly scene: Scene;
private readonly parent: Scene;
private _props: DirectVolumeHelperProps;
private renderObjects = new Map<number, TrackedEntry>();
constructor(ctx: WebGLContext, parent: Scene, props: Partial<DirectVolumeHelperProps>) {
this.scene = Scene.create(ctx, 'blended');
this.parent = parent;
this._props = { ...PD.getDefaultValues(DirectVolumeHelperParams), ...props };
}
update() {
const previousIds = new Set(this.renderObjects.keys());
this.parent.forEach((r, ro) => {
if (!ro.state.visible) return;
if (ro.type !== 'direct-volume') return;
const values = ro.values as DirectVolumeValues;
const version = values.uUnitToCartn.ref.version + values.uGridDim.ref.version + values.aTransform.ref.version;
const existing = this.renderObjects.get(ro.id);
if (existing && existing.version === version) {
previousIds.delete(ro.id);
return;
}
// Remove old entry if version changed
if (existing) {
this.scene.remove(existing.ro);
this.renderObjects.delete(ro.id);
}
const lines = createVolumeEdgeLines(values);
if (!lines) return;
const linesRO = createLinesRenderObject(lines, directVolumeMaterialId);
this.scene.add(linesRO);
this.renderObjects.set(ro.id, { ro: linesRO, version });
previousIds.delete(ro.id);
});
for (const id of previousIds) {
const entry = this.renderObjects.get(id);
if (entry) {
this.scene.remove(entry.ro);
this.renderObjects.delete(id);
}
}
this.scene.update(void 0, false);
this.scene.commit();
}
syncVisibility() {
const visible = this._props.directVolumeEdges;
this.renderObjects.forEach(entry => {
entry.ro.state.visible = visible;
});
}
clear() {
this.renderObjects.clear();
this.scene.clear();
}
get isEnabled() {
return this._props.directVolumeEdges;
}
get props() { return this._props as Readonly<DirectVolumeHelperProps>; }
setProps(props: Partial<DirectVolumeHelperProps>) {
Object.assign(this._props, props);
if (this.isEnabled) this.update();
}
}
//
/**
* The volume proxy box in the shader uses aPosition in [-0.5, 0.5]^3,
* shifted to [0,1]^3 (unitCoord = aPosition + 0.5), then transformed by:
* uUnitToCartn → Cartesian space
* aTransform → instance space
*
* We replicate this pipeline to get the correct world-space edges.
* Grid ticks are placed at 1/gridDim intervals along each edge.
*/
function createVolumeEdgeLines(values: DirectVolumeValues): Lines | undefined {
const unitToCartn = values.uUnitToCartn.ref.value;
const transforms = values.aTransform.ref.value;
const instanceCount = values.uInstanceCount.ref.value;
const bs = values.boundingSphere.ref.value;
if (bs.radius < 1e-6) return undefined;
const builder = LinesBuilder.create(128 * instanceCount);
for (let inst = 0; inst < instanceCount; ++inst) {
const instTransform = Mat4();
Mat4.fromArray(instTransform, transforms, inst * 16);
// Combined transform: aTransform * uUnitToCartn
const combined = Mat4.mul(Mat4(), instTransform, unitToCartn);
addBox(builder, combined, 0);
}
return builder.getLines();
}
function createLinesRenderObject(lines: Lines, materialId: number): GraphicsRenderObject {
const props = { ...PD.getDefaultValues(Lines.Params), sizeFactor: 1, alpha: 0.8 };
const values = Lines.Utils.createValuesSimple(lines, props, ColorNames.orange, 1);
const state = Lines.Utils.createRenderableState(props);
state.pickable = false;
return createRenderObject('lines', values, state, materialId);
}

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@@ -0,0 +1,266 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { createRenderObject, GraphicsRenderObject, getNextMaterialId } from '../../mol-gl/render-object';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { Scene } from '../../mol-gl/scene';
import { WebGLContext } from '../../mol-gl/webgl/context';
import { ColorNames } from '../../mol-util/color/names';
import { Color } from '../../mol-util/color';
import { Lines } from '../../mol-geo/geometry/lines/lines';
import { LinesBuilder } from '../../mol-geo/geometry/lines/lines-builder';
import { Vec3 } from '../../mol-math/linear-algebra/3d/vec3';
import { Mat4 } from '../../mol-math/linear-algebra/3d/mat4';
import { Quat } from '../../mol-math/linear-algebra/3d/quat';
import { ImageValues } from '../../mol-gl/renderable/image';
import { Clip } from '../../mol-util/clip';
import { addSphere as addLinesSphere } from '../../mol-geo/geometry/lines/builder/sphere';
import { addBox } from '../../mol-geo/geometry/lines/builder/box';
import { addPlane } from '../../mol-geo/geometry/lines/builder/plane';
import { DebugHelper } from '../../mol-canvas3d/helper/debug-registry';
export const ImageHelperParams = {
imageEdges: PD.Boolean(false, { description: 'Show edges of visible image render objects.' }),
};
export type ImageHelperParams = typeof ImageHelperParams;
export type ImageHelperProps = PD.Values<ImageHelperParams>;
const imageEdgeMaterialId = getNextMaterialId();
const imageTrimMaterialId = getNextMaterialId();
// Temp vectors
const _trimPos = Vec3();
const _trimScale = Vec3();
const _trimRot = Quat();
const _trimTransform = Mat4();
const _tmpMat = Mat4();
export class ImageHelper implements DebugHelper<ImageHelperProps> {
readonly scene: Scene;
private readonly parent: Scene;
private _props: ImageHelperProps;
private renderObjects = new Map<number, { roList: GraphicsRenderObject[], version: number }>();
constructor(ctx: WebGLContext, parent: Scene, props: Partial<ImageHelperProps>) {
this.scene = Scene.create(ctx, 'blended');
this.parent = parent;
this._props = { ...PD.getDefaultValues(ImageHelperParams), ...props };
}
update() {
const previousIds = new Set(this.renderObjects.keys());
this.parent.forEach((r, ro) => {
if (!ro.state.visible) return;
if (ro.type !== 'image') return;
const values = ro.values as ImageValues;
const version = values.aPosition.ref.version
+ values.uTrimType.ref.version + values.uTrimCenter.ref.version
+ values.uTrimRotation.ref.version + values.uTrimScale.ref.version
+ values.uTrimTransform.ref.version + values.aTransform.ref.version;
const existing = this.renderObjects.get(ro.id);
if (existing && existing.version === version) {
previousIds.delete(ro.id);
return;
}
// Remove old entries if version changed
if (existing) {
for (const oldRO of existing.roList) this.scene.remove(oldRO);
this.renderObjects.delete(ro.id);
}
const roList: GraphicsRenderObject[] = [];
const edgeLines = createImageEdgeLines(values);
if (edgeLines) {
const edgeRO = createLinesRenderObject(edgeLines, imageEdgeMaterialId, ColorNames.cyan, 0.8);
this.scene.add(edgeRO);
roList.push(edgeRO);
}
const trimLines = createTrimEdgeLines(values);
if (trimLines) {
const trimRO = createLinesRenderObject(trimLines, imageTrimMaterialId, ColorNames.yellow, 0.7);
this.scene.add(trimRO);
roList.push(trimRO);
}
if (roList.length > 0) {
this.renderObjects.set(ro.id, { roList, version });
}
previousIds.delete(ro.id);
});
for (const id of previousIds) {
const entry = this.renderObjects.get(id);
if (entry) {
for (const ro of entry.roList) this.scene.remove(ro);
this.renderObjects.delete(id);
}
}
this.scene.update(void 0, false);
this.scene.commit();
}
syncVisibility() {
const visible = this._props.imageEdges;
this.renderObjects.forEach(entry => {
for (const ro of entry.roList) ro.state.visible = visible;
});
}
clear() {
this.renderObjects.clear();
this.scene.clear();
}
get isEnabled() {
return this._props.imageEdges;
}
get props() { return this._props as Readonly<ImageHelperProps>; }
setProps(props: Partial<ImageHelperProps>) {
Object.assign(this._props, props);
if (this.isEnabled) this.update();
}
}
//
/**
* Image quad vertex layout (from image.ts):
* Vertex 0: UV (0,1) — top-left
* Vertex 1: UV (0,0) — bottom-left
* Vertex 2: UV (1,1) — top-right
* Vertex 3: UV (1,0) — bottom-right
*
* addPlane expects corners in winding order (0→1→2→3→0),
* so we reorder to: top-left, bottom-left, bottom-right, top-right.
*/
const _planeCorners = new Float32Array(12);
function createImageEdgeLines(values: ImageValues): Lines | undefined {
const positions = values.aPosition.ref.value;
const transforms = values.aTransform.ref.value;
const instanceCount = values.uInstanceCount.ref.value;
if (positions.length < 12) return undefined; // need 4 vertices × 3 components
// Reorder from [TL, BL, TR, BR] to winding order [TL, BL, BR, TR]
// V0 (TL) → slot 0
_planeCorners[0] = positions[0]; _planeCorners[1] = positions[1]; _planeCorners[2] = positions[2];
// V1 (BL) → slot 1
_planeCorners[3] = positions[3]; _planeCorners[4] = positions[4]; _planeCorners[5] = positions[5];
// V3 (BR) → slot 2
_planeCorners[6] = positions[9]; _planeCorners[7] = positions[10]; _planeCorners[8] = positions[11];
// V2 (TR) → slot 3
_planeCorners[9] = positions[6]; _planeCorners[10] = positions[7]; _planeCorners[11] = positions[8];
const builder = LinesBuilder.create(4 * instanceCount);
for (let inst = 0; inst < instanceCount; ++inst) {
const transform = Mat4();
Mat4.fromArray(transform, transforms, inst * 16);
addPlane(builder, _planeCorners, transform, 0);
}
return builder.getLines();
}
function createTrimEdgeLines(values: ImageValues): Lines | undefined {
const trimType = values.uTrimType.ref.value as number;
if (trimType === 0) return undefined; // no trim
const transforms = values.aTransform.ref.value;
const instanceCount = values.uInstanceCount.ref.value;
Vec3.copy(_trimPos, values.uTrimCenter.ref.value);
Quat.copy(_trimRot, values.uTrimRotation.ref.value);
Vec3.copy(_trimScale, values.uTrimScale.ref.value);
Mat4.copy(_trimTransform, values.uTrimTransform.ref.value);
if (trimType === Clip.Type.cube) {
return createCubeTrimLines(transforms, instanceCount);
} else if (trimType === Clip.Type.sphere) {
return createSphereTrimLines(transforms, instanceCount);
}
// For other trim types (plane, cylinder, cone), draw a cube outline as a fallback
// using the trim center/scale/rotation
return createCubeTrimLines(transforms, instanceCount);
}
function createCubeTrimLines(transforms: Float32Array, instanceCount: number): Lines | undefined {
// Build cube transform: translate * rotate * scale
const rotMat = Mat4.fromQuat(Mat4(), _trimRot);
const translateMat = Mat4.fromTranslation(Mat4(), _trimPos);
const scaleMat = Mat4.fromScaling(Mat4(), _trimScale);
Mat4.mul(_tmpMat, translateMat, rotMat);
Mat4.mul(_tmpMat, _tmpMat, scaleMat);
// Apply inverse of trim transform
if (!Mat4.isIdentity(_trimTransform)) {
const invTrimTransform = Mat4.invert(Mat4(), _trimTransform);
Mat4.mul(_tmpMat, invTrimTransform, _tmpMat);
}
// addBox uses [0,1]^3, trim cube uses [-0.5,0.5]^3 — prepend offset
const offset = Mat4.fromTranslation(Mat4(), Vec3.create(-0.5, -0.5, -0.5));
Mat4.mul(_tmpMat, _tmpMat, offset);
const builder = LinesBuilder.create(12 * instanceCount);
for (let inst = 0; inst < instanceCount; ++inst) {
const instTransform = Mat4();
Mat4.fromArray(instTransform, transforms, inst * 16);
const combined = Mat4.mul(Mat4(), instTransform, _tmpMat);
addBox(builder, combined, 0);
}
return builder.getLines();
}
function createSphereTrimLines(transforms: Float32Array, instanceCount: number): Lines | undefined {
const radius = Math.max(_trimScale[0] * 0.5, _trimScale[1] * 0.5, _trimScale[2] * 0.5);
const rotMat = Mat4.fromQuat(Mat4(), _trimRot);
const translateMat = Mat4.fromTranslation(Mat4(), _trimPos);
Mat4.mul(_tmpMat, translateMat, rotMat);
if (!Mat4.isIdentity(_trimTransform)) {
const invTrimTransform = Mat4.invert(Mat4(), _trimTransform);
Mat4.mul(_tmpMat, invTrimTransform, _tmpMat);
}
const segments = 32;
const circlesPerDimension = 3;
const builder = LinesBuilder.create(segments * 3 * circlesPerDimension * instanceCount);
for (let inst = 0; inst < instanceCount; ++inst) {
const instTransform = Mat4();
Mat4.fromArray(instTransform, transforms, inst * 16);
const combined = Mat4.mul(Mat4(), instTransform, _tmpMat);
addLinesSphere(builder, radius, combined, 0, { segments, circlesPerDimension });
}
return builder.getLines();
}
function createLinesRenderObject(lines: Lines, materialId: number, color: Color, alpha: number): GraphicsRenderObject {
const props = { ...PD.getDefaultValues(Lines.Params), sizeFactor: 1, alpha };
const values = Lines.Utils.createValuesSimple(lines, props, color, 1);
const state = Lines.Utils.createRenderableState(props);
state.pickable = false;
return createRenderObject('lines', values, state, materialId);
}

View File

@@ -0,0 +1,71 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { PluginBehavior } from '../../mol-plugin/behavior/behavior';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { BoundingSphereHelper, BoundingSphereHelperParams } from './bounding-sphere-helper';
import { ClipObjectHelper, ClipObjectHelperParams } from './clip-object-helper';
import { DirectVolumeHelper, DirectVolumeHelperParams } from './direct-volume-helper';
import { ImageHelper, ImageHelperParams } from './image-helper';
import { MeshHelper, MeshHelperParams } from './mesh-helper';
const DebugHelpersParams = {
...BoundingSphereHelperParams,
...ClipObjectHelperParams,
...MeshHelperParams,
...ImageHelperParams,
...DirectVolumeHelperParams,
};
type DebugHelpersParams = typeof DebugHelpersParams;
type DebugHelpersProps = PD.Values<DebugHelpersParams>;
export const DebugHelpers = PluginBehavior.create<DebugHelpersProps>({
name: 'extension-debug-helpers',
category: 'misc',
display: {
name: 'Debug Helpers'
},
ctor: class extends PluginBehavior.Handler<DebugHelpersProps> {
async register(): Promise<void> {
await this.ctx.canvas3dInitialized;
const canvas3d = this.ctx.canvas3d;
if (!canvas3d) return;
const dr = canvas3d.debugRegistry;
const { ctx, parent } = dr;
dr.register('bounding-sphere', new BoundingSphereHelper(ctx, parent, this.params));
dr.register('clip-object', new ClipObjectHelper(ctx, parent, this.params));
dr.register('mesh', new MeshHelper(ctx, parent, this.params));
dr.register('image', new ImageHelper(ctx, parent, this.params));
dr.register('direct-volume', new DirectVolumeHelper(ctx, parent, this.params));
}
update(params: DebugHelpersProps) {
const changed = super.update(params);
const canvas3d = this.ctx.canvas3d;
if (changed && canvas3d) {
canvas3d.debugRegistry.setProps(params);
canvas3d.requestDraw();
}
return changed;
}
unregister() {
const canvas3d = this.ctx.canvas3d;
if (!canvas3d) return;
const dr = canvas3d.debugRegistry;
dr.unregister('bounding-sphere');
dr.unregister('clip-object');
dr.unregister('mesh');
dr.unregister('image');
dr.unregister('direct-volume');
}
},
params: () => DebugHelpersParams,
canAutoUpdate: () => true,
});

View File

@@ -0,0 +1,164 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { createRenderObject, GraphicsRenderObject, getNextMaterialId } from '../../mol-gl/render-object';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { Scene } from '../../mol-gl/scene';
import { WebGLContext } from '../../mol-gl/webgl/context';
import { ColorNames } from '../../mol-util/color/names';
import { Lines } from '../../mol-geo/geometry/lines/lines';
import { LinesBuilder } from '../../mol-geo/geometry/lines/lines-builder';
import { Vec3 } from '../../mol-math/linear-algebra/3d/vec3';
import { Mat4 } from '../../mol-math/linear-algebra/3d/mat4';
import { MeshValues } from '../../mol-gl/renderable/mesh';
import { DebugHelper } from '../../mol-canvas3d/helper/debug-registry';
export const MeshHelperParams = {
meshNormals: PD.Boolean(false, { description: 'Show normals of visible mesh render objects.' }),
};
export type MeshHelperParams = typeof MeshHelperParams;
export type MeshHelperProps = PD.Values<MeshHelperParams>;
const meshHelperMaterialId = getNextMaterialId();
const _v = Vec3();
const _n = Vec3();
const _start = Vec3();
const _end = Vec3();
export class MeshHelper implements DebugHelper<MeshHelperProps> {
readonly scene: Scene;
private readonly parent: Scene;
private _props: MeshHelperProps;
private renderObjects = new Map<number, GraphicsRenderObject>();
constructor(ctx: WebGLContext, parent: Scene, props: Partial<MeshHelperProps>) {
this.scene = Scene.create(ctx, 'blended');
this.parent = parent;
this._props = { ...PD.getDefaultValues(MeshHelperParams), ...props };
}
update() {
const previousIds = new Set(this.renderObjects.keys());
const currentIds = new Set<number>();
this.parent.forEach((r, ro) => {
if (!ro.state.visible) return;
if (ro.type !== 'mesh') return;
currentIds.add(ro.id);
// Skip if we already have normals for this render object
if (this.renderObjects.has(ro.id)) {
previousIds.delete(ro.id);
return;
}
const values = ro.values as MeshValues;
const lines = createNormalLines(values);
if (!lines) return;
const linesRO = createNormalLinesRenderObject(lines, meshHelperMaterialId);
this.scene.add(linesRO);
this.renderObjects.set(ro.id, linesRO);
});
// Remove normals for render objects no longer present
for (const id of previousIds) {
const linesRO = this.renderObjects.get(id);
if (linesRO) {
this.scene.remove(linesRO);
this.renderObjects.delete(id);
}
}
this.scene.update(void 0, false);
this.scene.commit();
}
syncVisibility() {
const visible = this._props.meshNormals;
this.renderObjects.forEach(ro => {
ro.state.visible = visible;
});
}
clear() {
this.renderObjects.clear();
this.scene.clear();
}
get isEnabled() {
return this._props.meshNormals;
}
get props() { return this._props as Readonly<MeshHelperProps>; }
setProps(props: Partial<MeshHelperProps>) {
Object.assign(this._props, props);
if (this.isEnabled) this.update();
}
}
//
function createNormalLines(values: MeshValues): Lines | undefined {
const positions = values.aPosition.ref.value;
const normals = values.aNormal.ref.value;
const indices = values.elements.ref.value;
const transforms = values.aTransform.ref.value;
const instanceCount = values.uInstanceCount.ref.value;
const vertexCount = positions.length / 3;
if (vertexCount === 0) return undefined;
// Determine normal line length: proportional to bounding sphere radius
const bs = values.boundingSphere.ref.value;
const normalLength = Math.max(bs.radius * 0.01, 0.1);
// Count unique vertices referenced by indices
const indexCount = values.drawCount.ref.value;
const builder = LinesBuilder.create(indexCount * instanceCount);
for (let inst = 0; inst < instanceCount; ++inst) {
const tOffset = inst * 16;
const transform = Mat4();
Mat4.fromArray(transform, transforms, tOffset);
// Use a set to avoid drawing duplicate normals for shared vertices
const visited = new Set<number>();
for (let i = 0; i < indexCount; ++i) {
const vi = indices[i];
if (visited.has(vi)) continue;
visited.add(vi);
const vo = vi * 3;
Vec3.set(_v, positions[vo], positions[vo + 1], positions[vo + 2]);
Vec3.set(_n, normals[vo], normals[vo + 1], normals[vo + 2]);
// Transform vertex position and normal direction by instance transform
Vec3.transformMat4(_start, _v, transform);
Vec3.transformDirection(_end, _n, transform);
Vec3.normalize(_end, _end);
Vec3.scaleAndAdd(_end, _start, _end, normalLength);
builder.addVec(_start, _end, 0);
}
}
return builder.getLines();
}
function createNormalLinesRenderObject(lines: Lines, materialId: number): GraphicsRenderObject {
const props = { ...PD.getDefaultValues(Lines.Params), sizeFactor: 1, alpha: 0.7 };
const values = Lines.Utils.createValuesSimple(lines, props, ColorNames.magenta, 1);
const state = Lines.Utils.createRenderableState(props);
state.pickable = false;
return createRenderObject('lines', values, state, materialId);
}

View File

@@ -59,7 +59,7 @@ export async function getG3dDataBlock(ctx: PluginContext, header: G3dHeader, url
async function getRawData(ctx: PluginContext, urlOrData: string | Uint8Array, range: { offset: number, size: number }) {
if (typeof urlOrData === 'string') {
return await ctx.runTask(ctx.fetch({ url: urlOrData, headers: [['Range', `bytes=${range.offset}-${range.offset + range.size - 1}`]], type: 'binary' }));
return await ctx.runTask(ctx.fetch({ url: urlOrData, headers: { 'Range': `bytes=${range.offset}-${range.offset + range.size - 1}` }, type: 'binary' }));
} else {
return urlOrData.slice(range.offset, range.offset + range.size);
}

View File

@@ -25,6 +25,7 @@ export type InteractionElementSchema =
| { kind: 'weak-hydrogen-bond' } & InteractionElementSchemaBase
| { kind: 'hydrophobic' } & InteractionElementSchemaBase
| { kind: 'metal-coordination' } & InteractionElementSchemaBase
| { kind: 'water-bridge' } & InteractionElementSchemaBase
| { kind: 'covalent', degree?: 'aromatic' | 1 | 2 | 3 | 4 } & InteractionElementSchemaBase
export type InteractionKind = InteractionElementSchema['kind']
@@ -39,6 +40,7 @@ export const InteractionKinds: InteractionKind[] = [
'weak-hydrogen-bond',
'hydrophobic',
'metal-coordination',
'water-bridge',
'covalent',
];
@@ -52,6 +54,7 @@ export type InteractionInfo =
| { kind: 'weak-hydrogen-bond', hydrogenStructureRef?: string, hydrogen?: StructureElement.Loci }
| { kind: 'hydrophobic' }
| { kind: 'metal-coordination' }
| { kind: 'water-bridge' }
| { kind: 'covalent', degree?: 'aromatic' | 1 | 2 | 3 | 4 }
export interface StructureInteractionElement {
@@ -80,4 +83,5 @@ export const InteractionTypeToKind = {
[InteractionType.Hydrophobic]: 'hydrophobic' as InteractionKind,
[InteractionType.MetalCoordination]: 'metal-coordination' as InteractionKind,
[InteractionType.WeakHydrogenBond]: 'weak-hydrogen-bond' as InteractionKind,
[InteractionType.WaterBridge]: 'water-bridge' as InteractionKind,
};

View File

@@ -47,6 +47,7 @@ export const InteractionVisualParams = {
'weak-hydrogen-bond': hydrogenVisualParams({ color: Color(0x0) }),
'hydrophobic': visualParams({ color: Color(0x555555) }),
'metal-coordination': visualParams({ color: Color(0x952e8f) }),
'water-bridge': visualParams({ color: Color(0x00CCEE), style: 'dashed' }),
'covalent': PD.Group({
color: PD.Color(Color(0x999999)),
radius: PD.Numeric(0.1, { min: 0.01, max: 1, step: 0.01 }),

View File

@@ -0,0 +1,28 @@
# Kinemage extension
This extension adds support for the Kinemage molecular graphics format based on the
[kinemage format specification](http://kinemage.biochem.duke.edu/static/files/PDFs/format-kinemage.pdf).
It currently supports the following features:
- Drag-and-drop of Kinemage files into the display area
- Open File can open Kinemage files from the local filesystem
- Display of @ball, @sphere, @vector, @dot, @ribbon, and @triangle lists
- Coloring of objects by vertex color, or by a single color for the entire list
- Hovering over objects to see their labels (if present)
- When there are views defined, controls are added to the right panel; when selected, they shift the view
- When the view is changes, the projection is set to orthographic and the background is set to black to match Kinemage's default view
- Control panel names are based on the @pdbfile or @caption in the Kinemage file if there is one
- Lines are split in half, with each half colored by and labeled by the nearest vertex
- Master and submaster selections of visible objects
- Group and subgroup hierarchy with buttons to control visibility
- @pointmaster lists controlling visibility of points
- animate/2animate: First entry turned on to start, changing visibility of Animate button cycles through them
Currently unsupported features include:
- @label and @ring lists
- @hsvcolor keyword for coloring by hue, saturation, and value
- 'fore' and 'rear' keywords for different front and back colors
Current limitations include:
- Triangles are a single color, not colored by vertex (Mol* does not support per-vertex coloring for these primitives)
- Line segments in Mol* do not support end-caps for wide lines, so there are artifacts in highly-curved lines

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/**
* Copyright (c) 2025-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author ReliaSolve <russ@reliasolve.com>
*/
import { parseKin } from '../reader/parser';
const kinString = `@kinemage 1
@caption probe.2.26.021123, run Tue Apr 23 14:49:17 2024
command: C:\tmp\cctbx_phenix\build\probe\exe\probe.exe -kin -mc -het -once -wat2wat -onlybadout -stdbonds water all 1ssxFH.pdb
@group dominant {dots}
@subgroup dominant {once dots}
@master {bad overlap}
@pointmaster 'O' {Hets contacts}
@vectorlist {x} color=red master={bad overlap}
{ O HOH 319 A}hotpink P 'O' 31.146,32.100,-1.425 {"}hotpink 'O' 31.015,32.234,-1.324
{"}hotpink P 'O' 31.607,32.750,-1.156 {"}hotpink 'O' 31.410,32.784,-1.097
{"}hotpink P 'O' 31.263,32.074,-1.185 {"}hotpink 'O' 31.117,32.209,-1.122
{ O BHOH 338 A}hotpink P 'O' 32.540,45.631,10.833 {"}hotpink 'O' 32.430,45.771,10.977
{"}hotpink P 'O' 32.316,45.500,10.828 {"}hotpink 'O' 32.230,45.689,10.998
{"}hotpink P 'O' 32.068,45.424,10.824 {"}hotpink 'O' 32.034,45.604,10.975
{"}hotpink P 'O' 32.729,45.605,11.052 {"}hotpink 'O' 32.572,45.765,11.173
`;
// Complex kinemage with multiple features: animate groups, pointmasters, various list types
const kinComplexString = `@kinemage 1
@caption Complex test kinemage with multiple features
@text
This is a comprehensive test kinemage file that includes:
- Multiple groups with animate and 2animate
- Pointmasters with tags
- All list types: dots, vectors, balls, spheres, ribbons, triangles
@master {main} on
@master {secondary} off
@master {alternate}
@pointmaster 'ABC' {Primary atoms} on
@pointmaster 'XY' {Secondary atoms} off
@group {Structure} animate dominant
@subgroup {Backbone}
@vectorlist {CA trace} color=blue master={main}
{CA ALA 1}blue P 'A' 10.0,20.0,30.0 {CA ALA 2}blue 'A' 11.0,21.0,31.0
{"}blue 'A' 12.0,22.0,32.0 {CA ALA 3}blue 'A' 13.0,23.0,33.0
@dotlist {H-bonds} color=yellow master={main}
{HN ALA 2}yellow 'B' 10.5,20.5,30.5
{HN ALA 3}yellow 'B' 11.5,21.5,31.5
{HN ALA 4}yellow 'B' 12.5,22.5,32.5
@subgroup {Sidechains}
@balllist {CB atoms} color=green master={secondary} radius=0.5
{CB ARG 1}green r=0.5 'C' 9.0,19.0,29.0
{CB ARG 2}green r=0.6 'C' 10.0,20.0,30.0
{CB ARG 3}green r=0.55 'C' 11.0,21.0,31.0
@group {Alternate conformations} 2animate
@subgroup {Alt A}
@spherelist {Waters A} color=cyan master={alternate} radius=1.0
{HOH 101}cyan r=1.0 'X' 15.0,25.0,35.0
{HOH 102}cyan r=1.2 'X' 16.0,26.0,36.0
@subgroup {Alt B}
@spherelist {Waters B} color=magenta master={alternate} radius=1.0
{HOH 101}magenta r=1.0 'Y' 15.2,25.2,35.2
{HOH 102}magenta r=1.1 'Y' 16.1,26.1,36.1
@group {Surface} off
@subgroup {Ribbons}
@ribbonlist {Alpha helix} color=red master={main}
{ASP 5}red 14.0,24.0,34.0
{GLU 6}red 15.0,25.0,35.0
{LYS 7}red 16.0,26.0,36.0
{ARG 8}red 17.0,27.0,37.0
{THR 9}red P 18.0,28.0,38.0
{VAL 10}red 19.0,29.0,39.0
@subgroup {Triangles}
@trianglelist {Surface patch} color=sky master={secondary}
{Tri 1}sky 20.0,30.0,40.0
{Tri 1}sky 21.0,30.0,40.0
{Tri 1}sky 20.5,31.0,40.0
{Tri 2}sky X 22.0,32.0,42.0
{Tri 2}sky 23.0,32.0,42.0
{Tri 2}sky 22.5,33.0,42.0
@group {Contacts} animate
@subgroup {Clashes}
@vectorlist {Bad overlaps} color=hotpink master={main} width=4
{O HOH 319 A}hotpink P 31.146,32.100,-1.425 {O HOH 320 A}hotpink 31.015,32.234,-1.324
{"}hotpink P 31.607,32.750,-1.156 {"}hotpink 31.410,32.784,-1.097
`;
describe('kin reader', () => {
it('basic', async () => {
const parsed = await parseKin(kinString).run();
if (parsed.isError) {
console.error('Parse error:', parsed);
fail('Parse should not error');
}
if (parsed.result.length !== 1) {
fail(`Expected 1 kinemage, got ${parsed.result.length}`);
}
const kinemage = parsed.result[0];
const vectors = kinemage.vectorLists;
expect(vectors.length).toEqual(1);
const element = vectors[0];
expect(element.name).toEqual('x');
expect(element.position1Array.length).toEqual(7*3);
// Test that colors are parsed correctly
expect(element.color1Array.length).toEqual(7);
// Test masters are set up
expect(element.masterArray).toContain('bad overlap');
expect.assertions(5);
});
it('complex', async () => {
const parsed = await parseKin(kinComplexString).run();
if (parsed.isError) {
fail('Parse should not error');
}
expect(parsed.result.length).toBeGreaterThan(0);
const kinemage = parsed.result[0];
// Verify structure is valid
expect(kinemage.vectorLists).toBeDefined();
expect(kinemage.masterDict).toBeDefined();
expect(kinemage.groupDict).toBeDefined();
expect(kinemage.pointmasterDict).toBeDefined();
// Test animate groups
expect(kinemage.groupsAnimate.length).toEqual(2);
expect(kinemage.groupsAnimate).toContain('Structure');
expect(kinemage.groupsAnimate).toContain('Contacts');
expect(kinemage.activeAnimateGroup).toEqual(0);
// Test 2animate groups
expect(kinemage.groupsAnimate2.length).toEqual(1);
expect(kinemage.groupsAnimate2).toContain('Alternate conformations');
expect(kinemage.activeAnimateGroup2).toEqual(0);
// Test pointmasters
expect(Object.keys(kinemage.pointmasterDict).length).toBeGreaterThan(0);
expect(kinemage.pointmasterDict['A']).toEqual('Primary atoms');
expect(kinemage.pointmasterDict['B']).toEqual('Primary atoms');
expect(kinemage.pointmasterDict['X']).toEqual('Secondary atoms');
// Test masters
expect(kinemage.masterDict['main']).toBeDefined();
expect(kinemage.masterDict['main'].visible).toEqual(true);
expect(kinemage.masterDict['secondary']).toBeDefined();
expect(kinemage.masterDict['secondary'].visible).toEqual(false);
// Test list types
expect(kinemage.vectorLists.length).toEqual(2);
expect(kinemage.dotLists.length).toEqual(1);
expect(kinemage.ballLists.length).toEqual(3); // 1 balllist + 2 spherelists
expect(kinemage.ribbonLists.length).toEqual(2); // 1 ribbonlist + 1 trianglelist
// Test specific list properties
const caTrace = kinemage.vectorLists.find(v => v.name === 'CA trace');
expect(caTrace).toBeDefined();
expect(caTrace?.masterArray).toContain('main');
const hBonds = kinemage.dotLists[0];
expect(hBonds.name).toEqual('H-bonds');
expect(hBonds.positionArray.length).toEqual(9); // 3 dots * 3 coords
const cbAtoms = kinemage.ballLists.find(b => b.name === 'CB atoms');
expect(cbAtoms).toBeDefined();
expect(cbAtoms?.radiusArray.length).toEqual(3);
const helix = kinemage.ribbonLists.find(r => r.name === 'Alpha helix');
expect(helix).toBeDefined();
expect(helix?.pairTriangleNormals).toEqual(true); // ribbonlist
const surface = kinemage.ribbonLists.find(r => r.name === 'Surface patch');
expect(surface).toBeDefined();
expect(surface?.pairTriangleNormals).toEqual(false); // trianglelist
// Test groups
expect(Object.keys(kinemage.groupDict).length).toEqual(4);
expect(kinemage.groupDict['Structure'].animate).toEqual(true);
expect(kinemage.groupDict['Alternate conformations']['2animate']).toEqual(true);
expect(kinemage.groupDict['Surface'].off).toEqual(true);
expect.assertions(38);
});
});

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/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Russ Taylor <russ@reliasolve.com>
*/
/** Based on the ../anvil extension. */
import { Vec3, Mat3 } from '../../mol-math/linear-algebra';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { KinemageDataProvider, KinemageData } from './prop';
import { StateTransformer, StateBuilder } from '../../mol-state';
import { Task } from '../../mol-task';
import { PluginBehavior } from '../../mol-plugin/behavior';
import { PluginDragAndDropHandler } from '../../mol-plugin-state/manager/drag-and-drop';
import { PluginStateObject } from '../../mol-plugin-state/objects';
import { PluginContext } from '../../mol-plugin/context';
import { DefaultQueryRuntimeTable } from '../../mol-script/runtime/query/compiler';
import { StateTransforms } from '../../mol-plugin-state/transforms';
import { shapePointsFromKin, shapeLinesFromKin, shapeMeshFromKin, shapeSpheresFromKin } from './kin';
import { Kinemage } from './reader/schema';
import { DataFormatProvider } from '../../mol-plugin-state/formats/provider';
import { Camera } from '../../mol-canvas3d/camera';
import { PluginCommands } from '../../mol-plugin/commands';
import { getPluginBoundingSphere } from '../../mol-plugin-state/manager/focus-camera/focus-object';
import { KinemageControls } from './ui';
import { StateObjectSelector } from '../../mol-state';
import { Color } from '../../mol-util/color';
const Tag = KinemageData.Tag;
const Transform = StateTransformer.builderFactory('sb-kinemage');
/**
* State object to hold parsed Kinemage data
*/
export class KinemageObject extends PluginStateObject.Create<KinemageData>({ name: 'Kinemage', typeClass: 'Object' }) { }
/**
* Visibility state for kinemage elements - stores which items are VISIBLE (not hidden)
*/
export interface KinemageVisibilityState {
/** Map of group name -> visibility (true = visible, false = hidden/off) */
groupVisibility: Map<string, boolean>;
/** Map of subgroup name -> visibility (true = visible, false = hidden/off) */
subgroupVisibility: Map<string, boolean>;
/** Map of master name -> visibility (true = visible, false = hidden) */
masterVisibility: Map<string, boolean>;
activeAnimateGroup: number;
activeAnimateGroup2: number;
}
/**
* Apply a saved snapshot object (from a view state node) to the plugin camera.
* Use PluginCommands.Camera.SetSnapshot so transitions and canvas props are handled properly.
*/
export async function applyViewSnapshot(plugin: PluginContext, snapshot: Partial<Camera.Snapshot>) {
if (!snapshot) return;
// Set background color to black
plugin.canvas3d?.setProps({
renderer: {
...plugin.canvas3d.props.renderer,
backgroundColor: Color(0x000000)
}
});
// If the snapshot provides a target, adjust the canvas `sceneRadiusFactor` so the scene isn't clipped
// when we switch camera.
if (snapshot.target) {
try {
const boundingSphere = getPluginBoundingSphere(plugin);
if (boundingSphere && boundingSphere.radius > 0) {
const offset = Vec3.distance(snapshot.target as Vec3, boundingSphere.center);
const sceneRadiusFactor = (boundingSphere.radius + offset) / boundingSphere.radius;
plugin.canvas3d?.setProps({ sceneRadiusFactor });
}
} catch (e) {
// fallback: ignore errors and continue to set the camera snapshot
console.warn('Failed to adjust sceneRadiusFactor for view snapshot', e);
}
}
await PluginCommands.Camera.SetSnapshot(plugin, { snapshot });
}
/**
* Transform to parse Kinemage data from string/data input
*/
export const ParseKinemage = Transform({
name: 'sb-kinemage-parse',
display: { name: 'Parse Kinemage' },
from: [PluginStateObject.Data.String],
to: KinemageObject,
params: {
label: PD.Optional(PD.Text('', { description: 'Label for the Kinemage data' }))
}
})({
apply({ a, params }) {
return Task.create('Parse Kinemage', async ctx => {
const input = a.data;
let data: KinemageData;
if (typeof input === 'string') {
// Parse from string content
const file = new File([input], 'input.kin', { type: 'text/plain' });
data = await KinemageData.open(file);
} else {
throw new Error('Unsupported input type for ParseKinemage');
}
// Precompute camera snapshots for all views in all kinemages
for (const kinData of data.kinemages) {
(kinData as any).viewSnapshots = (kinData as any).viewSnapshots || Object.create(null);
for (const [viewKey, viewObj] of Object.entries(kinData.viewDict)) {
const center = Vec3.create(0, 0, 0);
if (viewObj.center) {
Vec3.set(center, viewObj.center[0], viewObj.center[1], viewObj.center[2]);
}
const orientation: Mat3 = Mat3.identity();
if (viewObj.matrix) {
Mat3.fromArray(orientation, viewObj.matrix, 0);
Mat3.transpose(orientation, orientation);
}
const zAxis = Vec3.create(0, 0, 1);
Vec3.transformMat3(zAxis, zAxis, orientation);
const yAxis = Vec3.create(0, 1, 0);
Vec3.transformMat3(yAxis, yAxis, orientation);
let distance = 100;
if (viewObj.span) {
distance = viewObj.span;
}
Vec3.scale(zAxis, zAxis, distance);
const position = Vec3.create(0, 0, 100);
Vec3.add(position, center, zAxis);
let radius = 100;
if (viewObj.zslab) {
const scale = viewObj.zslab / 200;
radius = 0.5 * distance * scale;
}
const snap: Camera.Snapshot = {
mode: 'orthographic',
fov: Math.PI / 4,
position,
up: yAxis,
target: center,
radius,
radiusMax: 1e4,
fog: 0,
clipFar: true,
minNear: 1,
minFar: 1
};
(kinData as any).viewSnapshots[viewKey] = snap;
}
}
const label = params.label || data.kinemages[0]?.caption || 'Kinemage';
return new KinemageObject(data, { label, description: `Kinemage with ${data.kinemages.length} kinemage(s)` });
});
}
});
/**
* Transform to select a specific kinemage from parsed data
*/
export const SelectKinemage = Transform({
name: 'sb-kinemage-select',
display: { name: 'Select Kinemage' },
from: KinemageObject,
to: PluginStateObject.Format.Json,
params: (a) => {
const kinemages = a?.data?.kinemages || [];
const options = kinemages.map((k: Kinemage, i: number) => [i, k.pdbfile || k.caption || `Kinemage ${i}`] as const);
return {
index: PD.Select(0, options, { description: 'Which kinemage to use' })
};
}
})({
apply({ a, params }) {
return Task.create('Select Kinemage', async ctx => {
const kinData = a.data.kinemages[params.index];
if (!kinData) {
throw new Error(`No kinemage found at index ${params.index}`);
}
const label = kinData.pdbfile || kinData.caption || `Kinemage ${params.index}`;
// Store the kinemage data in a Format.Json node so downstream transforms can access it
return new PluginStateObject.Format.Json(
{ kinData },
{ label, description: kinData.text || '' }
);
});
}
});
/**
* Visibility Controller Transform - centralizes visibility state for all shape types
* Stores visibility as key-value pairs where key is the item name and value is boolean (true = visible)
*/
export const KinemageVisibilityController = Transform({
name: 'sb-kinemage-visibility-controller',
display: { name: 'Kinemage Visibility Controller' },
from: PluginStateObject.Format.Json,
to: PluginStateObject.Format.Json,
params: (a) => {
const kinData = (a?.data as any)?.kinData as Kinemage | undefined;
if (!kinData) {
return {
groupVisibility: PD.Value<{ [key: string]: boolean }>({}),
subgroupVisibility: PD.Value<{ [key: string]: boolean }>({}),
masterVisibility: PD.Value<{ [key: string]: boolean }>({}),
activeAnimateGroup: PD.Numeric(0, { min: 0, max: 0, step: 1 }, { description: 'Active animate group index' }),
activeAnimateGroup2: PD.Numeric(0, { min: 0, max: 0, step: 1 }, { description: 'Active animate2 group index' })
};
}
// Build initial visibility from parsed data
const groupVisibility: { [key: string]: boolean } = {};
const subgroupVisibility: { [key: string]: boolean } = {};
const masterVisibility: { [key: string]: boolean } = {};
for (const [groupKey, groupInfo] of Object.entries(kinData.groupDict)) {
groupVisibility[groupKey] = !(groupInfo as any).off;
}
for (const [subgroupKey, subgroupInfo] of Object.entries(kinData.subgroupDict)) {
subgroupVisibility[subgroupKey] = !(subgroupInfo as any).off;
}
for (const [masterKey, masterInfo] of Object.entries(kinData.masterDict)) {
masterVisibility[masterKey] = !!(masterInfo as any).visible;
}
return {
groupVisibility: PD.Value(groupVisibility, { isHidden: true }),
subgroupVisibility: PD.Value(subgroupVisibility, { isHidden: true }),
masterVisibility: PD.Value(masterVisibility, { isHidden: true }),
activeAnimateGroup: PD.Numeric(0, { min: 0, max: Math.max(0, kinData.groupsAnimate.length - 1), step: 1 }, { description: 'Active animate group index', isHidden: true }),
activeAnimateGroup2: PD.Numeric(0, { min: 0, max: Math.max(0, kinData.groupsAnimate2.length - 1), step: 1 }, { description: 'Active animate2 group index', isHidden: true })
};
}
})({
apply({ a, params }) {
return Task.create('Kinemage Visibility Controller', async ctx => {
const kinData = (a.data as any).kinData as Kinemage;
if (!kinData) {
throw new Error('No kinData found in parent Format.Json node');
}
// Store visibility state alongside kinData
const visibilityState: KinemageVisibilityState = {
groupVisibility: new Map(Object.entries(params.groupVisibility)),
subgroupVisibility: new Map(Object.entries(params.subgroupVisibility)),
masterVisibility: new Map(Object.entries(params.masterVisibility)),
activeAnimateGroup: params.activeAnimateGroup,
activeAnimateGroup2: params.activeAnimateGroup2
};
return new PluginStateObject.Format.Json(
{ kinData, visibilityState },
{ label: a.label, description: a.description }
);
});
}
});
export const KinemageShapePointsProvider = Transform({
name: 'sb-kinemage-shape-points-provider',
display: { name: 'Kinemage Shape Points Provider' },
from: PluginStateObject.Format.Json,
to: PluginStateObject.Shape.Provider,
params: {}
})({
apply({ a }) {
return Task.create('Kinemage Points Shape Provider', async ctx => {
const kinData = (a.data as any).kinData as Kinemage;
const visibilityState = (a.data as any).visibilityState as KinemageVisibilityState | undefined;
if (!kinData) {
throw new Error('No kinData found in parent Format.Json node');
}
const provider = await shapePointsFromKin(kinData, visibilityState, { transforms: undefined }, 'Dots').runInContext(ctx);
return new PluginStateObject.Shape.Provider(provider as any, {
label: kinData.pdbfile || kinData.caption || 'Kinemage Points',
description: kinData.text || ''
});
});
}
});
export const KinemageShapeLinesProvider = Transform({
name: 'sb-kinemage-shape-lines-provider',
display: { name: 'Kinemage Shape Lines Provider' },
from: PluginStateObject.Format.Json,
to: PluginStateObject.Shape.Provider,
params: {}
})({
apply({ a }) {
return Task.create('Kinemage Lines Shape Provider', async ctx => {
const kinData = (a.data as any).kinData as Kinemage;
const visibilityState = (a.data as any).visibilityState as KinemageVisibilityState | undefined;
if (!kinData) {
throw new Error('No kinData found in parent Format.Json node');
}
const provider = await shapeLinesFromKin(kinData, visibilityState).runInContext(ctx);
return new PluginStateObject.Shape.Provider(provider as any, {
label: kinData.pdbfile || kinData.caption || 'Kinemage Lines',
description: kinData.text || ''
});
});
}
});
export const KinemageShapeMeshProvider = Transform({
name: 'sb-kinemage-shape-mesh-provider',
display: { name: 'Kinemage Shape Mesh Provider' },
from: PluginStateObject.Format.Json,
to: PluginStateObject.Shape.Provider,
params: {}
})({
apply({ a }) {
return Task.create('Kinemage Mesh Shape Provider', async ctx => {
const kinData = (a.data as any).kinData as Kinemage;
const visibilityState = (a.data as any).visibilityState as KinemageVisibilityState | undefined;
if (!kinData) {
throw new Error('No kinData found in parent Format.Json node');
}
const provider = await shapeMeshFromKin(kinData, visibilityState).runInContext(ctx);
return new PluginStateObject.Shape.Provider(provider as any, {
label: kinData.pdbfile || kinData.caption || 'Kinemage Meshes',
description: kinData.text || ''
});
});
}
});
export const KinemageShapeSpheresProvider = Transform({
name: 'sb-kinemage-shape-spheres-provider',
display: { name: 'Kinemage Shape Spheres Provider' },
from: PluginStateObject.Format.Json,
to: PluginStateObject.Shape.Provider,
params: {}
})({
apply({ a }) {
return Task.create('Kinemage Spheres Shape Provider', async ctx => {
const kinData = (a.data as any).kinData as Kinemage;
const visibilityState = (a.data as any).visibilityState as KinemageVisibilityState | undefined;
if (!kinData) {
throw new Error('No kinData found in parent Format.Json node');
}
const provider = await shapeSpheresFromKin(kinData, visibilityState).runInContext(ctx);
return new PluginStateObject.Shape.Provider(provider as any, {
label: kinData.pdbfile || kinData.caption || 'Kinemage Spheres',
description: kinData.text || ''
});
});
}
});
export const KinemageExtension = PluginBehavior.create<{ autoAttach: boolean }>({
name: 'kinemage-data-prop',
category: 'custom-props',
display: {
name: 'Kinemage data',
description: 'Data loaded from Kinemage.'
},
ctor: class extends PluginBehavior.Handler<{ autoAttach: boolean }> {
private provider = KinemageDataProvider;
register(): void {
DefaultQueryRuntimeTable.addCustomProp(this.provider.descriptor);
this.ctx.customStructureProperties.register(this.provider, this.params.autoAttach);
// Register right-panel controls for Kinemage (show in the right-hand inspector)
this.ctx.customStructureControls.set(Tag.Representation, KinemageControls as any);
// Some app hosts expose a global customControls registry; register there too so the card is visible
// even when no structure is loaded. Use `any` guards to avoid type errors if customControls isn't present.
if ((this.ctx as any).customControls && typeof (this.ctx as any).customControls.set === 'function') {
(this.ctx as any).customControls.set('kinemage', KinemageControls as any);
}
this.ctx.managers.dragAndDrop.addHandler(KinemageDragAndDropHandler.name, KinemageDragAndDropHandler.handle);
// Register .kin file handler so opening/dropping .kin is supported via the data formats system
this.ctx.dataFormats.add('KIN', KINFormatProvider);
}
update(p: { autoAttach: boolean }) {
const updated = this.params.autoAttach !== p.autoAttach;
this.params.autoAttach = p.autoAttach;
this.ctx.customStructureProperties.setDefaultAutoAttach(this.provider.descriptor.name, this.params.autoAttach);
return updated;
}
unregister() {
DefaultQueryRuntimeTable.removeCustomProp(this.provider.descriptor);
this.ctx.customStructureProperties.unregister(this.provider.descriptor.name);
this.ctx.genericRepresentationControls.delete(Tag.Representation);
this.ctx.managers.dragAndDrop.removeHandler(KinemageDragAndDropHandler.name);
// Unregister the .kin data format provider
this.ctx.dataFormats.remove('KIN');
// Remove right-panel controls
try { this.ctx.customStructureControls.delete(Tag.Representation); } catch { }
if ((this.ctx as any).customControls && typeof (this.ctx as any).customControls.delete === 'function') {
try { (this.ctx as any).customControls.delete('kinemage'); } catch { }
}
}
},
params: () => ({
autoAttach: PD.Boolean(false)
})
});
/** Registerable method for handling dragged-and-dropped files */
interface DragAndDropHandler {
name: string,
handle: PluginDragAndDropHandler,
}
/** Helper function to create all shapes for a kinemage via proper transform chain */
async function createShapesForKinemage(plugin: PluginContext, update: StateBuilder.Root, visControllerSelector: StateObjectSelector<PluginStateObject.Format.Json>) {
const visControllerCell = plugin.state.data.cells.get(visControllerSelector.ref);
if (!visControllerCell?.obj?.data) return;
const kinData = (visControllerCell.obj.data as any).kinData as Kinemage;
if (!kinData) return;
// Generate all shape types that have data, each as child of the visibility controller
if (kinData.dotLists.length > 0) {
await update
.to(visControllerSelector.ref)
.apply(KinemageShapePointsProvider, {}, { state: { isGhost: true } })
.apply(StateTransforms.Representation.ShapeRepresentation3D);
}
if (kinData.vectorLists.length > 0) {
await update
.to(visControllerSelector.ref)
.apply(KinemageShapeLinesProvider, {}, { state: { isGhost: true } })
.apply(StateTransforms.Representation.ShapeRepresentation3D);
}
if (kinData.ribbonLists.length > 0) {
await update
.to(visControllerSelector.ref)
.apply(KinemageShapeMeshProvider, {}, { state: { isGhost: true } })
.apply(StateTransforms.Representation.ShapeRepresentation3D, { doubleSided: true });
}
if (kinData.ballLists.length > 0) {
await update
.to(visControllerSelector.ref)
.apply(KinemageShapeSpheresProvider, {}, { state: { isGhost: true } })
.apply(StateTransforms.Representation.ShapeRepresentation3D);
}
}
/** Centralized helper to apply kinemage content into plugin state */
async function applyKinemageToState(plugin: PluginContext, data: string, label?: string) {
const update = plugin.state.data.build();
// Create String data node
const dataNode = update
.toRoot()
.apply(StateTransforms.Data.RawData, { data, label: label || 'Kinemage File' });
// Parse into KinemageObject
const parsedNode = dataNode
.apply(ParseKinemage, { label });
await update.commit();
// Get the parsed kinemage object to see how many kinemages it contains
const parsedCell = plugin.state.data.cells.get(parsedNode.ref);
const kinemageData = parsedCell?.obj?.data as KinemageData | undefined;
if (!kinemageData || !kinemageData.kinemages || kinemageData.kinemages.length === 0) {
console.warn('No kinemages found in parsed data');
return undefined;
}
// Create a separate visibility controller and shapes for EACH kinemage
const visControllerSelectors: StateObjectSelector<PluginStateObject.Format.Json>[] = [];
for (let i = 0; i < kinemageData.kinemages.length; i++) {
const kinUpdate = plugin.state.data.build();
// Select this specific kinemage
const selectedNode = kinUpdate
.to(parsedNode.ref)
.apply(SelectKinemage, { index: i });
// Add visibility controller for this kinemage
const visControllerNode = selectedNode
.apply(KinemageVisibilityController, {});
await kinUpdate.commit();
visControllerSelectors.push(visControllerNode.selector);
}
// Now create shapes for all kinemages
const shapeUpdate = plugin.state.data.build();
for (const visControllerSelector of visControllerSelectors) {
await createShapesForKinemage(plugin, shapeUpdate, visControllerSelector);
}
await shapeUpdate.commit();
// Wait for bounding sphere and focus camera
async function waitForNonEmptyBoundingSphere(plugin: PluginContext, timeoutMs = 2000, pollMs = 50) {
const start = Date.now();
while (Date.now() - start < timeoutMs) {
try {
const bs = getPluginBoundingSphere(plugin);
if (bs && bs.radius > 0) return bs;
} catch { /* ignore */ }
await new Promise<void>(r => setTimeout(r, pollMs));
}
return null;
}
try {
const bs = await waitForNonEmptyBoundingSphere(plugin);
if (bs && bs.radius > 0 && plugin.canvas3d) {
await PluginCommands.Camera.Focus(plugin, { center: bs.center, radius: bs.radius, durationMs: 250 });
plugin.canvas3d?.commit();
}
} catch (e) {
console.warn('Failed to apply initial kinemage view snapshot', e);
}
return visControllerSelectors[0]; // Return first for backward compatibility
}
/** Programmatic loader: load a single File (a .kin) into the plugin state.
* Returns the ref to the first visibility controller node.
*/
export async function loadKinemageFile(plugin: PluginContext, file: File): Promise<StateObjectSelector<PluginStateObject.Format.Json> | undefined> {
const content = await file.text();
return await applyKinemageToState(plugin, content, file.name);
}
/** DragAndDropHandler handler for `.kin` files */
const KinemageDragAndDropHandler: DragAndDropHandler = {
name: 'kin',
async handle(files: File[], plugin: PluginContext): Promise<boolean> {
let applied = false;
for (const file of files) {
if (file.name.toLowerCase().endsWith('.kin')) {
const ref = await loadKinemageFile(plugin, file);
applied = applied || !!ref;
}
}
return applied;
},
};
const KINFormatProvider: DataFormatProvider<{}, any, any> = DataFormatProvider({
label: 'KIN',
description: 'Kinemage',
category: 'Miscellaneous',
stringExtensions: ['kin', 'KIN'],
parse: async (plugin, data) => {
try {
// data is already a StateObjectRef to the raw data in the tree
// Build the transform chain from it
const builder = plugin.state.data.build()
.to(data)
.apply(ParseKinemage, {});
await builder.commit();
// Get the parsed data to see how many kinemages
const parsedRef = builder.selector.ref;
const parsedCell = plugin.state.data.cells.get(parsedRef);
const kinemageData = parsedCell?.obj?.data as KinemageData | undefined;
if (!kinemageData || !kinemageData.kinemages || kinemageData.kinemages.length === 0) {
console.warn('No kinemages found in parsed data');
return {};
}
// Create visibility controllers for all kinemages
const visControllers: StateObjectSelector<PluginStateObject.Format.Json>[] = [];
for (let i = 0; i < kinemageData.kinemages.length; i++) {
const kinBuilder = plugin.state.data.build();
const selectedKin = kinBuilder
.to(parsedRef)
.apply(SelectKinemage, { index: i });
const visController = selectedKin
.apply(KinemageVisibilityController, {});
await kinBuilder.commit();
visControllers.push(visController.selector);
}
// Return all visibility controllers
return { visControllers };
} catch (e) {
console.error('Failed to parse KIN file', e);
throw e;
}
},
visuals: async (plugin, data) => {
if (!data?.visControllers || !Array.isArray(data.visControllers)) {
console.warn('[Kinemage] visuals: no visControllers array provided');
return;
}
// Create shapes for all kinemages
const shapeBuilder = plugin.state.data.build();
for (const visController of data.visControllers) {
await createShapesForKinemage(plugin, shapeBuilder, visController);
}
await shapeBuilder.commit();
// Wait for bounding sphere and focus camera
async function waitForNonEmptyBoundingSphere(plugin: PluginContext, timeoutMs = 2000, pollMs = 50) {
const start = Date.now();
while (Date.now() - start < timeoutMs) {
try {
const bs = getPluginBoundingSphere(plugin);
if (bs && bs.radius > 0) return bs;
} catch { /* ignore */ }
await new Promise<void>(r => setTimeout(r, pollMs));
}
return null;
}
try {
const bs = await waitForNonEmptyBoundingSphere(plugin);
if (bs && bs.radius > 0 && plugin.canvas3d) {
await PluginCommands.Camera.Focus(plugin, { center: bs.center, radius: bs.radius, durationMs: 250 });
plugin.canvas3d?.commit();
}
} catch (e) {
console.warn('Failed to focus camera on kinemage', e);
}
return undefined;
}
});

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/**
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author ReliaSolve <russ@reliasolve.com>
*/
import { RuntimeContext, Task } from '../../mol-task';
import { ShapeProvider } from '../../mol-model/shape/provider';
import { Color } from '../../mol-util/color';
import { Kinemage, DotList, VectorList, RibbonObject, BallList } from './reader/schema';
import { Lines } from '../../mol-geo/geometry/lines/lines';
import { LinesBuilder } from '../../mol-geo/geometry/lines/lines-builder';
import { Mesh } from '../../mol-geo/geometry/mesh/mesh';
import { MeshBuilder } from '../../mol-geo/geometry/mesh/mesh-builder';
import { Points } from '../../mol-geo/geometry/points/points';
import { PointsBuilder } from '../../mol-geo/geometry/points/points-builder';
import { Vec3 } from '../../mol-math/linear-algebra';
import { Spheres } from '../../mol-geo/geometry/spheres/spheres';
import { SpheresBuilder } from '../../mol-geo/geometry/spheres/spheres-builder';
import { Shape } from '../../mol-model/shape';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { Mat4 } from '../../mol-math/linear-algebra/3d/mat4';
import { KinemageVisibilityState } from './behavior';
export type KinData = {
source: Kinemage,
transforms?: Mat4[],
}
function createKinShapePointsParams(kinemage?: Kinemage) {
return {
...Points.Params,
};
}
export const KinShapePointsParams = createKinShapePointsParams();
export type KinShapePointsParams = typeof KinShapePointsParams
function createKinShapeLinesParams(kinemage?: Kinemage) {
return {
...Lines.Params,
};
}
export const KinShapeLinesParams = createKinShapeLinesParams();
export type KinShapeLinesParams = typeof KinShapeLinesParams
function createKinShapeMeshParams(kinemage?: Kinemage) {
return {
...Mesh.Params,
};
}
export const KinShapeMeshParams = createKinShapeMeshParams();
export type KinShapeMeshParams = typeof KinShapeMeshParams
function createKinShapeSpheresParams(kinemage?: Kinemage) {
return {
...Spheres.Params,
};
}
export const KinShapeSpheresParams = createKinShapeSpheresParams();
export type KinShapeSpheresParams = typeof KinShapeSpheresParams;
/**
* Check visibility using AND logic:
* - ALL masters must be visible
* - AND group must be visible
* - AND subgroup must be visible (and its parent group if it has one)
*/
function getVisibility(group: string, subGroup: string, masters: string[], kin: Kinemage, visibilityState?: KinemageVisibilityState) {
// If no visibility state provided, fall back to checking the original parsed data
if (!visibilityState) {
let visible = true;
// Check masters from parsed data
for (let m = 0; m < masters.length; m++) {
const masterName = masters[m];
const masterInfo = kin.masterDict[masterName];
if (masterInfo && !masterInfo.visible) {
visible = false;
break;
}
}
// Check group from parsed data
const groupInfo = kin.groupDict[group];
if (groupInfo && (groupInfo as any).off) {
visible = false;
}
// Check subgroup from parsed data
const subgroupInfo = kin.subgroupDict[subGroup];
if (subgroupInfo) {
if ((subgroupInfo as any).off) {
visible = false;
}
if ((subgroupInfo as any).group) {
const parentGroupInfo = kin.groupDict[(subgroupInfo as any).group];
if (parentGroupInfo && (parentGroupInfo as any).off) {
visible = false;
}
}
}
return visible;
}
// Use visibility state - all conditions must be true (AND logic)
// Check all masters - if ANY master is not visible, return false
for (let m = 0; m < masters.length; m++) {
const masterName = masters[m];
const masterVisible = visibilityState.masterVisibility.get(masterName);
if (masterVisible === false) {
return false;
}
}
// Check group visibility
const groupVisible = visibilityState.groupVisibility.get(group);
if (groupVisible === false) {
return false;
}
// Check subgroup visibility
if (subGroup) {
const subgroupVisible = visibilityState.subgroupVisibility.get(subGroup);
if (subgroupVisible === false) {
return false;
}
// Also check if subgroup's parent group is visible
const subgroupInfo = kin.subgroupDict[subGroup];
if (subgroupInfo && (subgroupInfo as any).group) {
const parentGroupVisible = visibilityState.groupVisibility.get((subgroupInfo as any).group);
if (parentGroupVisible === false) {
return false;
}
}
}
return true;
}
async function getPoints(ctx: RuntimeContext, kin: Kinemage, visibilityState?: KinemageVisibilityState) {
const dotLists: DotList[] = kin.dotLists;
const builderState = PointsBuilder.create();
const colors: Color[] = [];
const labels: string[] = [];
// Every dot is in its own Molstar group because they may have colors and we look that up by group.
let index = 0;
for (let i = 0; i < dotLists.length; i++) {
const dotList = dotLists[i];
const positionArray = dotList.positionArray;
const colorArray = dotList.colorArray;
const labelArray = dotList.labelArray;
const masterArray = dotList.masterArray;
// Check the visibility of all of our masters and skip this dot list if any of them are not visible.
const visible = getVisibility(dotList.group, dotList.subgroup, masterArray, kin, visibilityState);
if (!visible) { continue; }
const numDots = positionArray.length / 3;
for (let j = 0; j < numDots; j++) {
// Skip this element if any master associated with any of its pointMasters are turned off.
const pointMasterNames = dotList.pointmasterArray[j];
let pmVisibility = true;
for (let pm = 0; pm < pointMasterNames.length; pm++) {
const pointMasterName = pointMasterNames[pm];
const masterName = kin.pointmasterDict[pointMasterName];
if (visibilityState) {
const masterVisible = visibilityState.masterVisibility.get(masterName);
if (masterVisible === false) {
pmVisibility = false;
break;
}
} else {
const masterInfo = kin.masterDict[masterName];
if (masterInfo && !masterInfo.visible) {
pmVisibility = false;
break;
}
}
}
if (!pmVisibility) { continue; }
const group = index++;
builderState.add(positionArray[3 * j + 0], positionArray[3 * j + 1], positionArray[3 * j + 2], group);
// colorArray may be undefined; push a default color when not provided
colors.push(colorArray && colorArray.length > j ? colorArray[j] : Color.fromRgb(255, 255, 255));
// labelArray may be undefined; push an empty string when not provided
labels.push(labelArray && labelArray.length > j ? labelArray[j] : '');
}
}
const points = builderState.getPoints();
return { points, colors, labels };
}
async function getLines(ctx: RuntimeContext, kin: Kinemage, visibilityState?: KinemageVisibilityState) {
const vectorLists: VectorList[] = kin.vectorLists;
const builderState = LinesBuilder.create();
const widths: number[] = [];
const colors: Color[] = [];
const labels: string[] = [];
// Every line is in its own Molstar group because they may have individual widths and we look
// up the width based on the group is in the size function.
let index = 0;
for (let i = 0; i < vectorLists.length; i++) {
const vectorList = vectorLists[i];
const position1Array = vectorList.position1Array;
const position2Array = vectorList.position2Array;
const widthArray = vectorList.width;
const color1Array = vectorList.color1Array;
const color2Array = vectorList.color2Array;
const label1Array = vectorList.label1Array;
const label2Array = vectorList.label2Array;
const masterArray = vectorList.masterArray;
// Check the visibility of all of our masters and skip this vector list if any of them are not visible.
const visible = getVisibility(vectorList.group, vectorList.subgroup, masterArray, kin, visibilityState);
if (!visible) { continue; }
const numLines = position1Array.length / 3;
for (let j = 0; j < numLines; j++) {
// Skip this element if any master associated with any of its pointMasters are turned off.
const pointMasterNames = vectorList.pointmasterArray[j];
let pmVisibility = true;
for (let pm = 0; pm < pointMasterNames.length; pm++) {
const pointMasterName = pointMasterNames[pm];
const masterName = kin.pointmasterDict[pointMasterName];
if (visibilityState) {
const masterVisible = visibilityState.masterVisibility.get(masterName);
if (masterVisible === false) {
pmVisibility = false;
break;
}
} else {
const masterInfo = kin.masterDict[masterName];
if (masterInfo && !masterInfo.visible) {
pmVisibility = false;
break;
}
}
}
if (!pmVisibility) { continue; }
// Find the midpoint of the line because we're going to actually make
// two half-lines so that labels and selection work better.
const midX = (position1Array[3 * j + 0] + position2Array[3 * j + 0]) / 2;
const midY = (position1Array[3 * j + 1] + position2Array[3 * j + 1]) / 2;
const midZ = (position1Array[3 * j + 2] + position2Array[3 * j + 2]) / 2;
// Make the first half of the line from position1 to the midpoint, labeled and colored based on position1.
let group = index++;
builderState.add(position1Array[3 * j + 0], position1Array[3 * j + 1], position1Array[3 * j + 2],
midX, midY, midZ,
group);
// widthArray may be undefined; push NaN when width not provided
widths.push(widthArray && widthArray.length > j ? widthArray[j] : NaN);
// colorArray may be undefined; push a default color when not provided
colors.push(color1Array && color1Array.length > j ? color1Array[j] : Color.fromRgb(255, 255, 255));
// labelArray may be undefined; push an empty string when not provided
labels.push(label1Array && label1Array.length > j ? label1Array[j] : '');
// Make the second half of the line from the midpoint to position2, labeled and colored based on position2.
group = index++;
builderState.add(midX, midY, midZ,
position2Array[3 * j + 0], position2Array[3 * j + 1], position2Array[3 * j + 2],
group);
// widthArray may be undefined; push NaN when width not provided
widths.push(widthArray && widthArray.length > j ? widthArray[j] : NaN);
// colorArray may be undefined; push a default color when not provided
colors.push(color2Array && color2Array.length > j ? color2Array[j] : Color.fromRgb(255, 255, 255));
// labelArray may be undefined; push an empty string when not provided
labels.push(label2Array && label2Array.length > j ? label2Array[j] : '');
}
}
const lines = builderState.getLines();
return { lines, widths: new Float32Array(widths), colors, labels };
}
function addOffsetTriangle(builderState: MeshBuilder.State, a: Vec3, b: Vec3, c: Vec3, n: Vec3, offset: number) {
const aOffset = Vec3.add(Vec3(), a, Vec3.scale(Vec3(), n, offset));
const bOffset = Vec3.add(Vec3(), b, Vec3.scale(Vec3(), n, offset));
const cOffset = Vec3.add(Vec3(), c, Vec3.scale(Vec3(), n, offset));
MeshBuilder.addTriangleWithNormal(builderState, aOffset, bOffset, cOffset, n);
}
async function getMesh(ctx: RuntimeContext, kin: Kinemage, visibilityState?: KinemageVisibilityState) {
const ribbonObjects: RibbonObject[] = kin.ribbonLists;
const builderState = MeshBuilder.createState();
const colors: Color[] = [];
const labels: string[] = [];
// Every triangle is in its own Molstar group because they may have individual colors and we look
// up the color based on the group is in the color function.
let index = 0;
for (let ri = 0; ri < ribbonObjects.length; ri++) {
const ribbonObject = ribbonObjects[ri];
const coords = ribbonObject.positionArray;
const colorArray = ribbonObject.colorArray;
const labelArray = ribbonObject.labelArray;
const masterArray = ribbonObject.masterArray;
const pointMasterArray = ribbonObject.pointmasterArray;
// Check the visibility of all of our masters and skip this ribbon object if any of them are not visible.
const visible = getVisibility(ribbonObject.group, ribbonObject.subgroup, masterArray, kin, visibilityState);
if (!visible) { continue; }
builderState.currentGroup = ri; // TODO: Base this on something in the file instead?
// The positionArray contains 3x as many entries as there are vertices since it's a catenation of x, y, z for each vertex.
// There are three vertices per triangle.
// TODO: Ribbon lighting is to be set up to make each pair of triangles look like a quad with the same normal.
const numTriangles = coords.length / 9;
let prevTriangleNormal: Vec3 | undefined = undefined;
for (let i = 0; i < numTriangles; i++) {
// Skip this element if any master associated with any of its pointMasters are turned off.
const pointMasterNames = pointMasterArray[3 * i];
let pmVisibility = true;
for (let pm = 0; pm < pointMasterNames.length; pm++) {
const pointMasterName = pointMasterNames[pm];
const masterName = kin.pointmasterDict[pointMasterName];
if (visibilityState) {
const masterVisible = visibilityState.masterVisibility.get(masterName);
if (masterVisible === false) {
pmVisibility = false;
break;
}
} else {
const masterInfo = kin.masterDict[masterName];
if (masterInfo && !masterInfo.visible) {
pmVisibility = false;
break;
}
}
}
if (!pmVisibility) { continue; }
const vertexList: Vec3[] = [];
// Get the vertices for the triangle out of the position array and push them onto a list.
for (let j = 0; j < 3; j++) {
const v = Vec3.zero();
v[0] = coords[3 * (3 * i + j) + 0];
v[1] = coords[3 * (3 * i + j) + 1];
v[2] = coords[3 * (3 * i + j) + 2];
vertexList.push(v);
}
// Set the group per triangle so that we can do per-triangle coloring.
const group = index++;
builderState.currentGroup = group;
// colorArray may be undefined; push a default color when not provided.
// There is one color per group, even if we have two triangles in this group.
const color = colorArray && colorArray.length > i * 3 ? colorArray[3 * i] : Color.fromRgb(255, 255, 255);
colors.push(color);
// labelArray may be undefined; push an empty string when not provided
const label = labelArray && labelArray.length > i ? labelArray[i] : '';
labels.push(label);
// Find the vertics and normal for the triangle.
const a: Vec3 = vertexList[0];
const b: Vec3 = vertexList[1];
const c: Vec3 = vertexList[2];
// Put both orientations of the triangle. Add a small amount along the normal to make them
// not be exactly on top of each other so that we only see the front face of each.
let n = Vec3.zero();
Vec3.triangleNormal(n, a, b, c);
if (i % 2 === 1) {
// For ribbons, every other triangle is meant to be paired with the previous one to make a quad with the same normal.
// So use the same normal for every other triangle.
n = prevTriangleNormal || n;
}
prevTriangleNormal = n;
addOffsetTriangle(builderState, a, b, c, n, 0.01);
// Invert the normal for the back face.
Vec3.negate(n, n);
addOffsetTriangle(builderState, a, c, b, n, 0.01);
}
}
const mesh = MeshBuilder.getMesh(builderState);
return { mesh, colors, labels };
}
/**
* Build spheres geometry and collect per-sphere radii from the KIN BallList entries.
* Returns an object with the Spheres geometry and a Float32Array with per-center radii (one entry per center, in the same order they were added).
*/
async function getSpheres(ctx: RuntimeContext, kin: Kinemage, visibilityState?: KinemageVisibilityState) {
const balls: BallList[] = kin.ballLists;
const builderState = SpheresBuilder.create();
const radii: number[] = [];
const colors: Color[] = [];
const labels: string[] = [];
// Every ball is in its own Molstar group because they may have individual radii and we look
// up the radius based on the group is in the size function.
let index = 0;
for (let i = 0; i < balls.length; i++) {
const ballList = balls[i];
const positionArray = ballList.positionArray;
const radiusArray = ballList.radiusArray;
const colorArray = ballList.colorArray;
const masterArray = ballList.masterArray;
// Check the visibility of all of our masters and skip this ball list if any of them are not visible.
const visible = getVisibility(ballList.group, ballList.subgroup, masterArray, kin, visibilityState);
if (!visible) { continue; }
const numBalls = positionArray.length / 3;
for (let j = 0; j < numBalls; j++) {
// Skip this element if any master associated with any of its pointMasters are turned off.
const pointMasterNames = ballList.pointmasterArray[j];
let pmVisibility = true;
for (let pm = 0; pm < pointMasterNames.length; pm++) {
const pointMasterName = pointMasterNames[pm];
const masterName = kin.pointmasterDict[pointMasterName];
if (visibilityState) {
const masterVisible = visibilityState.masterVisibility.get(masterName);
if (masterVisible === false) {
pmVisibility = false;
break;
}
} else {
const masterInfo = kin.masterDict[masterName];
if (masterInfo && !masterInfo.visible) {
pmVisibility = false;
break;
}
}
}
if (!pmVisibility) { continue; }
const group = index++;
builderState.add(positionArray[3 * j + 0], positionArray[3 * j + 1], positionArray[3 * j + 2], group);
// radiusArray may be undefined; push NaN when radius not provided
radii.push(radiusArray && radiusArray.length > j ? radiusArray[j] : NaN);
// colorArray may be undefined; push a default color when not provided
colors.push(colorArray && colorArray.length > j ? colorArray[j] : Color.fromRgb(255, 255, 255));
// labelArray may be undefined; push an empty string when not provided
labels.push(ballList.labelArray && ballList.labelArray.length > j ? ballList.labelArray[j] : '');
}
}
const spheres = builderState.getSpheres();
return { spheres, radii: new Float32Array(radii), colors, labels };
}
function makePointsShapeGetter(visibilityState?: KinemageVisibilityState) {
const getShape = async (ctx: RuntimeContext, kinData: KinData, props: PD.Values<KinShapePointsParams>, shape?: Shape<Points>) => {
// Get our points, adding them from all of the entries in the dot lists
const { points: _points, colors, labels } = await getPoints(ctx, kinData.source, visibilityState);
// Color function signature: (groupId: number, instanceId: number) => Color
// For Lines the groupId corresponds to the line index (order added).
const colorFn = (group: number, instance: number) => {
return colors[group];
};
// Label function signature: (groupId: number, instanceId: number) => string
// For Lines the groupId corresponds to the line index (order added).
const labelFn = (group: number, instance: number) => {
return labels[group];
};
const _shape = Shape.create<Points>(
'kin-points',
kinData.source,
_points,
colorFn, // color function reads per-point colors
() => 1, // size function
labelFn // label function reads per-point labels
);
return _shape;
};
return getShape;
}
function makeLineShapeGetter(visibilityState?: KinemageVisibilityState) {
const getShape = async (ctx: RuntimeContext, kinData: KinData, props: PD.Values<KinShapeLinesParams>, shape?: Shape<Lines>) => {
// Get our lines, adding them from all of the entries in the vector lists
const { lines: _lines, widths, colors, labels } = await getLines(ctx, kinData.source, visibilityState);
// Size function signature: (groupId: number, instanceId: number) => number
// For Lines the groupId corresponds to the line index (order added).
const sizeFn = (group: number, instance: number) => {
// We're specifying the radius, which is half the width.
let w = widths[group] / 2.0;
if (w < 1.0) { w = 1.0; }
return Number.isFinite(w) ? w : 1.0;
};
// Color function signature: (groupId: number, instanceId: number) => Color
// For Lines the groupId corresponds to the line index (order added).
const colorFn = (group: number, instance: number) => {
return colors[group];
};
// Label function signature: (groupId: number, instanceId: number) => string
// For Lines the groupId corresponds to the line index (order added).
const labelFn = (group: number, instance: number) => {
return labels[group];
};
const _shape = Shape.create<Lines>(
'kin-lines',
kinData.source,
_lines,
colorFn, // color function reads per-line colors
sizeFn, // size function reads per-line widths
labelFn // label function
);
return _shape;
};
return getShape;
}
function makeMeshShapeGetter(visibilityState?: KinemageVisibilityState) {
const getShape = async (ctx: RuntimeContext, kinData: KinData, props: PD.Values<KinShapeMeshParams>, shape?: Shape<Mesh>) => {
let { mesh: _mesh, colors, labels } = await getMesh(ctx, kinData.source, visibilityState);
// Ensure that _mesh is not undifined before we pass it to Shape.create. If it is undefined, create an empty mesh instead.
if (!_mesh) {
console.warn('No mesh could be created from the KIN data. Creating an empty mesh instead.');
_mesh = Mesh.createEmpty();
}
// Color function signature: (groupId: number, instanceId: number) => Color
// For Lines the groupId corresponds to the line index (order added).
const colorFn = (group: number, instance: number) => {
return colors[group];
};
const labelFn = (group: number, instance: number) => {
return labels[group];
};
const _shape = Shape.create<Mesh>(
'kin-mesh',
kinData.source,
_mesh,
colorFn, // color function reads per-triangle colors
() => 1, // size function
labelFn // label function
);
return _shape;
};
return getShape;
}
/**
* Spheres shape getter: uses per-center radii read from the KIN BallList radiusArray when available.
*/
function makeSpheresShapeGetter(visibilityState?: KinemageVisibilityState) {
const getShape = async (ctx: RuntimeContext, kinData: KinData, props: PD.Values<KinShapeSpheresParams>, shape?: Shape<Spheres>) => {
// Build spheres geometry and collect per-center radii
const { spheres: _spheres, radii, colors, labels } = await getSpheres(ctx, kinData.source, visibilityState);
// size function signature: (groupId: number, instanceId: number) => number
// For Spheres the groupId corresponds to the center index (order added).
const sizeFn = (group: number, instance: number) => {
const r = radii[group];
return Number.isFinite(r) ? r : 1.0;
};
// Color function signature: (groupId: number, instanceId: number) => Color
// For Spheres the groupId corresponds to the center index (order added).
const colorFn = (group: number, instance: number) => {
return colors[group];
};
// Label function signature: (groupId: number, instanceId: number) => string
// For Spheres the groupId corresponds to the center index (order added).
const labelFn = (group: number, instance: number) => {
return labels[group];
};
const _shape = Shape.create<Spheres>(
'kin-spheres',
kinData.source,
_spheres,
colorFn, // color function reads per-center colors
sizeFn, // size function reads per-center radii
labelFn // label function
);
return _shape;
};
return getShape;
}
export function shapePointsFromKin(source: Kinemage, visibilityState: KinemageVisibilityState | undefined, params?: { transforms?: Mat4[] }, label?: string) {
return Task.create<ShapeProvider<KinData, Points, KinShapePointsParams>>('Kin Shape Points Provider', async ctx => {
return {
label: label ?? 'Points',
data: { source, transforms: params?.transforms },
params: createKinShapePointsParams(source),
getShape: makePointsShapeGetter(visibilityState),
geometryUtils: Points.Utils
};
});
}
export function shapeLinesFromKin(source: Kinemage, visibilityState: KinemageVisibilityState | undefined, params?: { transforms?: Mat4[] }, label?: string) {
return Task.create<ShapeProvider<KinData, Lines, KinShapeLinesParams>>('Kin Shape Lines Provider', async ctx => {
return {
label: label ?? 'Lines',
data: { source, transforms: params?.transforms },
params: createKinShapeLinesParams(source),
getShape: makeLineShapeGetter(visibilityState),
geometryUtils: Lines.Utils
};
});
}
export function shapeMeshFromKin(source: Kinemage, visibilityState: KinemageVisibilityState | undefined, params?: { transforms?: Mat4[] }, label?: string) {
return Task.create<ShapeProvider<KinData, Mesh, KinShapeMeshParams>>('Kin Shape Mesh Provider', async ctx => {
return {
label: label ?? 'Meshes',
data: { source, transforms: params?.transforms },
params: createKinShapeMeshParams(source),
getShape: makeMeshShapeGetter(visibilityState),
geometryUtils: Mesh.Utils
};
});
}
export function shapeSpheresFromKin(source: Kinemage, visibilityState: KinemageVisibilityState | undefined, params?: { transforms?: Mat4[] }, label?: string) {
return Task.create<ShapeProvider<KinData, Spheres, KinShapeSpheresParams>>('Kin Shape Spheres Provider', async ctx => {
return {
label: label ?? 'Spheres',
data: { source, transforms: params?.transforms },
params: createKinShapeSpheresParams(source),
getShape: makeSpheresShapeGetter(visibilityState),
geometryUtils: Spheres.Utils
};
});
}

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/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Russ Taylor <russ@reliasolve.com>
*/
/** Based on the ../anvil extension. */
import { Structure } from '../../mol-model/structure';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { CustomPropertyDescriptor } from '../../mol-model/custom-property';
import { CustomStructureProperty } from '../../mol-model-props/common/custom-structure-property';
import { CustomProperty } from '../../mol-model-props/common/custom-property';
import { Task } from '../../mol-task';
import { Kinemage } from './reader/schema';
import { parseKin } from './reader/parser';
export const KinemageParams = {
};
export type KinemageParams = typeof KinemageParams
export type KinemageProps = PD.Values<KinemageParams>
export const KinemageDataParams = {
...KinemageParams
};
export type KinemageDataParams = typeof KinemageDataParams
export type KinemageDataProps = PD.Values<KinemageDataParams>
export { KinemageData };
interface KinemageData {
/**
* List of Kinemages read from one or more files.
*/
readonly kinemages: Kinemage[]
}
const FileSourceParams = {
input: PD.File({ accept: '.kin', multiple: false })
};
type FileSourceProps = PD.Values<typeof FileSourceParams>
namespace KinemageData {
export enum Tag {
Representation = 'kinemage-3d'
}
export const symbols = {
};
async function loadKinemageData(data: string): Promise<Kinemage[]> {
const task = parseKin(data);
const result = await task.run();
if (result.isError) {
throw new Error('Failed to parse KIN data');
}
return result.result;
}
export async function open(file: FileSourceProps | File): Promise<KinemageData> {
let fileToRead: File;
if (file instanceof File) {
fileToRead = file;
} else if (file && file.input && file.input.file) {
fileToRead = file.input.file;
} else {
throw new Error('No file given');
}
const task = Task.create('Load KIN file', async ctx => {
const data = await fileToRead.text();
const kinemages = await loadKinemageData(data);
return kinemages;
});
const kinemages = await task.run();
return { kinemages };
}
}
export const KinemageDataProvider: CustomStructureProperty.Provider<KinemageDataParams, KinemageData> = CustomStructureProperty.createProvider({
label: 'Kinemage',
descriptor: CustomPropertyDescriptor({
name: 'Kinemage_loaded_data',
symbols: KinemageData.symbols,
}),
type: 'root',
defaultParams: KinemageDataParams,
getParams: (data: Structure) => KinemageDataParams,
isApplicable,
obtain: async (ctx: CustomProperty.Context, data: Structure, props: Partial<KinemageDataProps>) => {
const p = { ...PD.getDefaultValues(KinemageDataParams), ...props };
try {
return { value: await computeKinemageProps(ctx, data, p) };
} catch (e) {
// the "Residues Embedded in Membrane" symbol may bypass isApplicable() checks
console.warn('Failed to predict membrane orientation. This happens for short peptides and entries without amino acids.');
return { value: undefined };
}
}
});
function isApplicable(structure: Structure) {
return false;
}
async function computeKinemageProps(ctx: CustomProperty.Context, data: Structure, props: Partial<KinemageProps>): Promise<KinemageData> {
// Return an empty KinemageData object since the actual data will be loaded asynchronously via the `open` method.
// This allows the property to be attached to the structure without blocking on file loading.
return {
kinemages: []
};
}

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/**
* Copyright (c) 2025-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Based on earlier kin-parser.ts file from the NGL project (see second author notice below).
* @file Ported NGL-based Kinemage file parser
* @author ReliaSolve <russ@reliasolve.com>
* @private
*/
/**
* file Kin Parser
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { Kinemage, RibbonObject } from './schema';
import { Hsv } from '../../../mol-util/color/spaces/hsv';
import { Color } from '../../../mol-util/color';
const ColorDict: { [k: string]: Color } = {
red: Hsv.toColor(Hsv.fromArray([0, 100, 100])),
orange: Hsv.toColor(Hsv.fromArray([20, 100, 100])),
gold: Hsv.toColor(Hsv.fromArray([40, 100, 100])),
yellow: Hsv.toColor(Hsv.fromArray([60, 100, 100])),
lime: Hsv.toColor(Hsv.fromArray([80, 100, 100])),
green: Hsv.toColor(Hsv.fromArray([120, 80, 100])),
sea: Hsv.toColor(Hsv.fromArray([150, 100, 100])),
cyan: Hsv.toColor(Hsv.fromArray([180, 100, 85])),
sky: Hsv.toColor(Hsv.fromArray([210, 75, 95])),
blue: Hsv.toColor(Hsv.fromArray([240, 70, 100])),
purple: Hsv.toColor(Hsv.fromArray([275, 75, 100])),
magenta: Hsv.toColor(Hsv.fromArray([300, 95, 100])),
hotpink: Hsv.toColor(Hsv.fromArray([335, 100, 100])),
pink: Hsv.toColor(Hsv.fromArray([350, 55, 100])),
peach: Hsv.toColor(Hsv.fromArray([25, 75, 100])),
lilac: Hsv.toColor(Hsv.fromArray([275, 55, 100])),
pinktint: Hsv.toColor(Hsv.fromArray([340, 30, 100])),
peachtint: Hsv.toColor(Hsv.fromArray([25, 50, 100])),
yellowtint: Hsv.toColor(Hsv.fromArray([60, 50, 100])),
greentint: Hsv.toColor(Hsv.fromArray([135, 40, 100])),
bluetint: Hsv.toColor(Hsv.fromArray([220, 40, 100])),
lilactint: Hsv.toColor(Hsv.fromArray([275, 35, 100])),
white: Hsv.toColor(Hsv.fromArray([0, 0, 100])),
gray: Hsv.toColor(Hsv.fromArray([0, 0, 50])),
brown: Hsv.toColor(Hsv.fromArray([20, 45, 75])),
deadwhite: Hsv.toColor(Hsv.fromArray([0, 0, 100])),
deadblack: Hsv.toColor(Hsv.fromArray([0, 0, 0])),
invisible: Hsv.toColor(Hsv.fromArray([0, 0, 0]))
};
const reWhitespaceComma = /[\s,]+/;
const reCurlyWhitespace = /[^{}\s]*{[^{}]+}|[^{}\s]+/g;
const reTrimCurly = /^{+|}+$/g;
const reCollapseEqual = /\s*=\s*/g;
function parseListDef(line: string, localColorDict: { [k: string]: Color }) {
let name;
let defaultColor: Color = localColorDict['white']; // Default color is white, but it can be overridden by the list definition
let radius;
let nobutton = false;
const master = [];
let width = 2; // Default width is 2, but it can be overridden by the list definition
line = line.replace(reCollapseEqual, '=');
const lm = line.match(reCurlyWhitespace) as RegExpMatchArray;
for (let j = 1; j < lm.length; ++j) {
const e = lm[j];
if (e[0] === '{') {
name = e.substring(1, e.length - 1);
} else {
const es = e.split('=');
if (es.length === 2) {
if (es[0] === 'color') {
const colorName = parseStr(es[1]);
defaultColor = localColorDict[colorName];
} else if (es[0] === 'width') {
width = parseInt(es[1]);
} else if (es[0] === 'master') {
master.push(es[1].replace(reTrimCurly, ''));
} else if (es[0] === 'radius') {
radius = parseFloat(es[1]);
} else {
console.log('Kinemage: Unknown list definition term found: ' + es[0]);
}
} else if (e === 'nobutton') {
nobutton = true;
} else {
console.log('Kinemage: Unknown list definition term found: ' + e);
}
}
}
return {
listName: name,
listColor: defaultColor,
listMasters: master,
listWidth: width,
listRadius: radius,
nobutton: nobutton
};
}
function parseListElm(line: string, localColorDict: { [k: string]: Color }) {
line = line.trim();
const idx1 = line.indexOf('{');
const idx2 = line.indexOf('}');
const ls = line.substr(idx2 + 1).split(reWhitespaceComma);
const label = line.substr(idx1 + 1, idx2 - 1);
const position = [
parseFloat(ls[ls.length - 3]),
parseFloat(ls[ls.length - 2]),
parseFloat(ls[ls.length - 1])
];
let color, width, radius;
let lineBreak = false;
let triangleBreak = false;
const pointMasters: string[] = [];
for (let lsindex = 4; lsindex <= ls.length; lsindex++) {
const literal = ls[ls.length - lsindex];
if (literal in localColorDict) {
color = localColorDict[ls[ls.length - lsindex]];
}
if (literal.startsWith('width')) {
width = parseInt(literal.substring(5));
}
if (literal.startsWith('r=')) {
radius = parseFloat(literal.split('=')[1]);
}
if (literal.startsWith('P')) {
lineBreak = true;
}
if (literal.startsWith('X')) {
triangleBreak = true;
}
if (literal.startsWith("'") && literal.endsWith("'")) {
// Handle single-character tags by putting each character into a pointMaster tag, e.g. 'ab' would be two tags, 'a' and 'b'
const tagString: string = literal.substring(1, literal.length - 1);
for (let i = 0; i < tagString.length; i++) {
pointMasters.push(tagString[i]);
}
}
}
return {
label: label,
position: position,
color: color,
radius: radius,
width: width,
isLineBreak: lineBreak,
isTriangleBreak: triangleBreak,
pointMasters: pointMasters
};
}
function parseStr(line: string) {
const start = line.indexOf('{');
const end = line.indexOf('}');
return line.substring(
start !== -1 ? start + 1 : 0,
end !== -1 ? end : undefined
).trim();
}
function parseFlag(line: string) {
const end = line.indexOf('}');
return end === -1 ? undefined : line.substr(end + 1).trim();
}
function parseGroup(line: string) {
let name: string = '';
const master: string[] = [];
const flags: { [k: string]: string | boolean } = {};
line = line.replace(reCollapseEqual, '=');
const lm = line.match(reCurlyWhitespace) as RegExpMatchArray;
for (let j = 1; j < lm.length; ++j) {
const e = lm[j];
if (e[0] === '{') {
name = e.substring(1, e.length - 1);
} else {
const es = e.split('=');
if (es.length === 2) {
if (es[0] === 'master') {
master.push(es[1].replace(reTrimCurly, ''));
} else {
flags[es[0]] = es[1].replace(reTrimCurly, '');
}
} else {
flags[es[0]] = true;
}
}
}
return {
groupName: name,
groupFlags: flags,
groupMasters: master,
};
}
function parsePointmaster(line: string) {
let name: string = '';
const tags: string[] = [];
let on: boolean | undefined = undefined;
// Find the string name between curly braces, or print an error if not found
const nameMatch = line.match(/{([^}]+)}/);
if (nameMatch) {
name = nameMatch[1];
// Find all characters between the pair of single quotes, which are the tags, and add them to the tags array
const tagMatch = line.match(/'([^']+)'/);
if (tagMatch) {
const tagString: string = tagMatch[1];
for (let i = 0; i < tagString.length; i++) {
tags.push(tagString[i]);
}
// See if the line contains the word "on" or "off" and set the on variable accordingly
if (line.includes(' on')) {
on = true;
} else if (line.includes(' off')) {
on = false;
}
} else {
console.log('Kinemage: Pointmaster definition missing tags: ' + line);
}
} else {
console.log('Kinemage: Pointmaster definition missing name: ' + line);
}
return {
name: name,
tags: tags,
on: on
};
}
function convertKinTriangleArrays(ribbonObject: RibbonObject) {
// have to convert ribbons/triangle lists from stripdrawmode to normal drawmode
// index [ 0 1 2 3 4 5 6 7 8 91011 ]
// label/color/ptm [ 0 1 2 3 4 5 ] to [ 0 1 2 1 2 3 2 3 4 3 4 5 ]
// convertedindex [ 0 1 2 3 4 5 6 7 8 91011121314151617181920212223242526 ]
// index [ 0 1 2 3 4 5 6 7 8 91011121314 ] [ 0 1 2 3 4 5 6 7 8 3 4 5 6 7 8 91011 6 7 8 91011121314 ]
// position [ 0 0 0 1 1 1 2 2 2 3 3 3 4 4 4 ] to [ 0 0 0 1 1 1 2 2 2 1 1 1 2 2 2 3 3 3 2 2 2 3 3 3 4 4 4 ]
const { labelArray, positionArray, colorArray, breakArray } = ribbonObject;
const convertedLabels = [];
for (let i = 0; i < (labelArray.length - 2) * 3; ++i) {
convertedLabels[i] = labelArray[i - Math.floor(i / 3) * 2];
}
const convertedColors = [];
for (let i = 0; i < (colorArray.length - 2) * 3; ++i) {
convertedColors[i] = colorArray[i - Math.floor(i / 3) * 2];
}
const convertedPMs = [];
for (let i = 0; i < (ribbonObject.pointmasterArray.length - 2) * 3; ++i) {
convertedPMs[i] = ribbonObject.pointmasterArray[i - Math.floor(i / 3) * 2];
}
const convertedBreaks = [];
for (let i = 0; i < (breakArray.length - 2) * 3; ++i) {
convertedBreaks[i] = breakArray[i - Math.floor(i / 3) * 2];
}
const convertedPositions = [];
for (let i = 0; i < (positionArray.length / 3 - 2) * 9; ++i) {
convertedPositions[i] = positionArray[i - Math.floor(i / 9) * 6];
}
const vector3Positions = [];
for (let i = 0; i < (convertedPositions.length) / 3; ++i) {
vector3Positions.push([convertedPositions[i * 3], convertedPositions[i * 3] + 1, convertedPositions[i * 3] + 2]);
}
return {
group: ribbonObject.group,
subgroup: ribbonObject.subgroup,
name: ribbonObject.name,
masterArray: ribbonObject.masterArray,
pointmasterArray: convertedPMs,
nobutton: ribbonObject.nobutton,
labelArray: convertedLabels,
positionArray: convertedPositions,
breakArray: convertedBreaks,
colorArray: convertedColors,
pairTriangleNormals: ribbonObject.pairTriangleNormals
};
}
function removePointBreaksTriangleArrays(convertedRibbonObject: RibbonObject) {
// after converting ribbon/triangle arrys to drawmode, removed point break triangles
// label/color [ 0 1 2 3 4 5 ] to [ 0 1 2 1 2 3 2 3 4 3 4 5 ]
// position [ 0 0 0 1 1 1 2 2 2 3 3 3 4 4 4 ] to [ 0 0 0 1 1 1 2 2 2 1 1 1 2 2 2 3 3 3 2 2 2 3 3 3 4 4 4 ]
const { labelArray, positionArray, colorArray, breakArray } = convertedRibbonObject;
const editedLabels = [];
const editedPositions = [];
const editedColors = [];
const editedPMs = [];
const editedBreaks = [];
for (let i = 0; i < breakArray.length / 3; i++) {
const breakPointer = i * 3;
const positionPointer = i * 9;
if (!breakArray[breakPointer + 1] && !breakArray[breakPointer + 2]) {
editedLabels.push(labelArray[breakPointer]);
editedLabels.push(labelArray[breakPointer + 1]);
editedLabels.push(labelArray[breakPointer + 2]);
editedBreaks.push(breakArray[breakPointer]);
editedBreaks.push(breakArray[breakPointer + 1]);
editedBreaks.push(breakArray[breakPointer + 2]);
editedPositions.push(positionArray[positionPointer]);
editedPositions.push(positionArray[positionPointer + 1]);
editedPositions.push(positionArray[positionPointer + 2]);
editedPositions.push(positionArray[positionPointer + 3]);
editedPositions.push(positionArray[positionPointer + 4]);
editedPositions.push(positionArray[positionPointer + 5]);
editedPositions.push(positionArray[positionPointer + 6]);
editedPositions.push(positionArray[positionPointer + 7]);
editedPositions.push(positionArray[positionPointer + 8]);
editedColors.push(colorArray[breakPointer]);
editedColors.push(colorArray[breakPointer + 1]);
editedColors.push(colorArray[breakPointer + 2]);
editedPMs.push(convertedRibbonObject.pointmasterArray[breakPointer]);
editedPMs.push(convertedRibbonObject.pointmasterArray[breakPointer + 1]);
editedPMs.push(convertedRibbonObject.pointmasterArray[breakPointer + 2]);
}
}
return {
group: convertedRibbonObject.group,
subgroup: convertedRibbonObject.subgroup,
name: convertedRibbonObject.name,
masterArray: convertedRibbonObject.masterArray,
pointmasterArray: editedPMs,
nobutton: convertedRibbonObject.nobutton,
labelArray: editedLabels,
positionArray: editedPositions,
breakArray: editedBreaks,
colorArray: editedColors,
pairTriangleNormals: convertedRibbonObject.pairTriangleNormals
};
}
class KinParser {
// @brief Property that is filled in by the constructor as it parses the file. Read by the caller.
kinemage: Kinemage;
// @brief Constructor for the KinParser class.
// @param data The string data to be parsed, including all lines in the file.
constructor(data: string) {
this._parse(data);
}
private _parse(data: string) {
// http://kinemage.biochem.duke.edu/software/king.php
const kinemage: Kinemage = {
comments: [],
kinemage: undefined,
onewidth: undefined,
viewDict: {},
pdbfile: undefined,
texts: [],
text: '',
captions: [],
caption: '',
groupDict: {},
subgroupDict: {},
masterDict: {},
pointmasterDict: {},
dotLists: [],
vectorLists: [],
ballLists: [],
ribbonLists: [],
groupsAnimate: [],
activeAnimateGroup: -1,
groupsAnimate2: [],
activeAnimateGroup2: -1
};
this.kinemage = kinemage;
// Keep a local copy of the ColorDict that we can update with new colors defined in the file.
const localColorDict: { [k: string]: Color } = Object.assign({}, ColorDict);
let currentGroup: string = '';
let currentGroupMasters: string[];
let currentSubgroup: string = '';
let currentSubgroupMasters: string[];
let isDotList = false;
let prevDotLabel = '';
let dotDefaultColor: Color;
let dotLabel: string[], dotPosition: number[], dotColor: Color[], dotPointMasters: string[][];
let isVectorList = false;
let prevVecLabel = '';
let prevVecPosition: number[] | null = null;
let prevVecColor: Color | null = null;
let vecDefaultColor: Color, vecDefaultWidth: number;
let vecLabel1: string[], vecLabel2: string[], vecPosition1: number[], vecPosition2: number[], vecColor1: Color[], vecColor2: Color[];
let vecWidth: number[], vecPointMasters: string[][];
let isBallList = false;
let prevBallLabel = '';
let ballRadius: number[], ballDefaultColor: Color, ballDefaultRadius: number;
let ballLabel: string[], ballPosition: number[], ballColor: Color[], ballPointMasters: string[][];
let isRibbonList = false;
let ribbonIsTriangles = false;
let prevRibbonPointLabel = '';
let ribbonListDefaultColor: Color = localColorDict['white'];
let ribbonPointLabelArray: string[], ribbonPointPositionArray: number[], ribbonPointBreakArray: boolean[], ribbonPointColorArray: Color[];
let ribbonPointMasters: string[][];
let isText = false;
let isCaption = false;
let foundAnimate = false;
let found2Animate = false;
function _parseChunkOfLines(_i: number, _n: number, lines: string[]) {
for (let i = _i; i < _n; ++i) {
const line = lines[i];
if (line[0] === '@') {
isDotList = false;
isVectorList = false;
isBallList = false;
isRibbonList = false;
isText = false;
isCaption = false;
}
if (!line) {
isDotList = false;
isVectorList = false;
isBallList = false;
isRibbonList = false;
} else if (line.startsWith('@dot') /* dot or dotlist */) {
// @dotlist {x} color=white master={vdw contact} master={dots}
let { listColor, listName, listMasters, nobutton } = parseListDef(line, localColorDict);
isDotList = true;
prevDotLabel = '';
dotLabel = [];
dotPosition = [];
dotColor = [];
dotPointMasters = [];
dotDefaultColor = listColor;
if (currentGroupMasters) {
listMasters = listMasters.concat(currentGroupMasters);
}
if (currentSubgroupMasters) {
listMasters = listMasters.concat(currentSubgroupMasters);
}
kinemage.dotLists.push({
group: currentGroup,
subgroup: currentSubgroup,
name: listName,
masterArray: listMasters,
pointmasterArray: dotPointMasters,
nobutton: nobutton,
labelArray: dotLabel,
positionArray: dotPosition,
colorArray: dotColor
});
} else if (line.startsWith('@vector') /* vector or vectorlist */) {
// @vectorlist {x} color=white master={small overlap} master={dots}
let { listMasters, listName, listWidth, listColor, nobutton } = parseListDef(line, localColorDict);
if (listMasters) {
listMasters.forEach(function (name: string) {
if (!kinemage.masterDict[name]) {
kinemage.masterDict[name] = {
indent: false,
visible: true
};
}
});
}
isVectorList = true;
prevVecLabel = '';
prevVecPosition = null;
prevVecColor = null;
vecLabel1 = [];
vecLabel2 = [];
vecPosition1 = [];
vecPosition2 = [];
vecColor1 = [];
vecColor2 = [];
vecWidth = [];
vecDefaultColor = listColor;
vecPointMasters = [];
vecDefaultWidth = 2;
if (listWidth) {
vecDefaultWidth = listWidth;
}
if (currentGroupMasters) {
listMasters = listMasters.concat(currentGroupMasters);
}
if (currentSubgroupMasters) {
listMasters = listMasters.concat(currentSubgroupMasters);
}
kinemage.vectorLists.push({
group: currentGroup,
subgroup: currentSubgroup,
name: listName,
masterArray: listMasters,
pointmasterArray: vecPointMasters,
nobutton: nobutton,
label1Array: vecLabel1,
label2Array: vecLabel2,
position1Array: vecPosition1,
position2Array: vecPosition2,
color1Array: vecColor1,
color2Array: vecColor2,
width: vecWidth
});
} else if (line.startsWith('@ball') /* ball or balllist*/ || line.startsWith('@sphere') /* sphere or spherelist */) {
let { listName, listColor, listMasters, listRadius, nobutton } = parseListDef(line, localColorDict);
if (listMasters) {
listMasters.forEach(function (name: string) {
if (!kinemage.masterDict[name]) {
kinemage.masterDict[name] = {
indent: false,
visible: true
};
}
});
}
isBallList = true;
prevBallLabel = '';
ballLabel = [];
ballRadius = [];
ballPosition = [];
ballColor = [];
ballPointMasters = [];
ballDefaultColor = listColor;
ballDefaultRadius = listRadius !== undefined ? listRadius : 1;
if (currentGroupMasters) {
listMasters = listMasters.concat(currentGroupMasters);
}
if (currentSubgroupMasters) {
listMasters = listMasters.concat(currentSubgroupMasters);
}
kinemage.ballLists.push({
group: currentGroup,
subgroup: currentSubgroup,
name: listName,
masterArray: listMasters,
pointmasterArray: ballPointMasters,
nobutton: nobutton,
labelArray: ballLabel,
radiusArray: ballRadius,
positionArray: ballPosition,
colorArray: ballColor
});
} else if (line.startsWith('@ribbon') /* ribbon or ribbonlist */ || line.startsWith('@triangle') /* triangle or trianglelist */) {
let { listMasters, listName, listColor, nobutton } = parseListDef(line, localColorDict);
if (listMasters) {
listMasters.forEach(function (name: string) {
if (!kinemage.masterDict[name]) {
kinemage.masterDict[name] = {
indent: false,
visible: true
};
}
});
}
isRibbonList = true;
ribbonIsTriangles = line.startsWith('@triangle'); /* triangle or trianglelist */
prevRibbonPointLabel = '';
ribbonPointLabelArray = [];
ribbonPointPositionArray = [];
ribbonPointBreakArray = [];
ribbonPointColorArray = [];
ribbonListDefaultColor = listColor;
ribbonPointMasters = [];
if (currentGroupMasters) {
listMasters = listMasters.concat(currentGroupMasters);
}
if (currentSubgroupMasters) {
listMasters = listMasters.concat(currentSubgroupMasters);
}
kinemage.ribbonLists.push({
group: currentGroup,
subgroup: currentSubgroup,
name: listName,
masterArray: listMasters,
pointmasterArray: ribbonPointMasters,
nobutton: nobutton,
labelArray: ribbonPointLabelArray,
positionArray: ribbonPointPositionArray,
breakArray: ribbonPointBreakArray,
colorArray: ribbonPointColorArray,
pairTriangleNormals: !ribbonIsTriangles
});
} else if (line.startsWith('@text')) {
isText = true;
kinemage.texts.push(line.substr(5));
} else if (line.startsWith('@caption')) {
isCaption = true;
kinemage.captions.push(line.substr(8));
} else if (isDotList) {
// { CB THR 1 A}sky 'P' 18.915,14.199,5.024
let { label, color, position, pointMasters } = parseListElm(line, localColorDict);
if (label === '"') {
label = prevDotLabel;
} else {
prevDotLabel = label;
}
if (color === undefined) {
color = dotDefaultColor;
}
dotLabel.push(label);
dotPosition.push(...position);
dotColor.push(color);
dotPointMasters.push(pointMasters);
} else if (isVectorList) {
// { n thr A 1 B13.79 1crnFH} P 17.047, 14.099, 3.625 { n thr A 1 B13.79 1crnFH} L 17.047, 14.099, 3.625
const doubleLine = line.replace(/(?!^){/g, '\n{');
const splitLine = doubleLine.split(/\n/);
for (let i2 = 0; i2 < splitLine.length; i2++) {
const singlePointLine = splitLine[i2];
let { label, color, width, position, isLineBreak, pointMasters } = parseListElm(singlePointLine, localColorDict);
if (label === '"') {
label = prevVecLabel;
}
if (color === undefined) {
color = vecDefaultColor;
}
if (!isLineBreak) {
if (prevVecPosition !== null) {
if (width === undefined) {
width = vecDefaultWidth;
}
vecLabel1.push(prevVecLabel);
vecPosition1.push(...prevVecPosition);
vecColor1.push(prevVecColor ? prevVecColor : vecDefaultColor);
vecLabel2.push(label);
vecPosition2.push(...position);
vecColor2.push(color);
vecWidth.push(width);
vecPointMasters.push(pointMasters);
}
}
prevVecLabel = label;
prevVecPosition = position;
prevVecColor = color;
}
} else if (isBallList) {
// {cb arg A 1 1.431 -106.80} r=1.431 39.085, 8.083, 22.182
let { label, radius, color, position, pointMasters } = parseListElm(line, localColorDict);
if (label === '"') {
label = prevBallLabel;
} else {
prevBallLabel = label;
}
if (radius === undefined) {
radius = ballDefaultRadius;
}
if (color === undefined) {
color = ballDefaultColor;
}
ballLabel.push(label);
ballRadius.push(radius);
ballPosition.push(...position);
ballColor.push(color);
ballPointMasters.push(pointMasters);
} else if (isRibbonList) {
let { label, color, position, isTriangleBreak, pointMasters } = parseListElm(line, localColorDict);
if (label === '"') {
label = prevRibbonPointLabel;
} else {
prevRibbonPointLabel = label;
}
if (color === undefined) {
color = ribbonListDefaultColor;
}
ribbonPointLabelArray.push(label);
ribbonPointPositionArray.push(...position);
ribbonPointBreakArray.push(isTriangleBreak);
ribbonPointColorArray.push(color);
ribbonPointMasters.push(pointMasters);
} else if (isText) {
kinemage.texts.push(line);
} else if (isCaption) {
kinemage.captions.push(line);
} else if (line.startsWith('@kinemage')) {
kinemage.kinemage = parseInt(line.substr(9).trim());
} else if (line.startsWith('@onewidth')) {
kinemage.onewidth = true;
} else if (line.startsWith('@pdbfile')) {
kinemage.pdbfile = parseStr(line);
} else if (line.startsWith('@group')) {
const { groupName, groupFlags, groupMasters } = parseGroup(line);
if (!kinemage.groupDict[groupName as string]) {
kinemage.groupDict[groupName as string] = {
dominant: false,
// If the groupFlags include animate or 2animate, set those to true in the groupDict. Otherwise, set them to false.
animate: groupFlags['animate'] ? true : false,
'2animate': groupFlags['2animate'] ? true : false,
// If the foundAnimate or found2Animate flags are true, set off to true; otherwise set it to the flags value.
off: (foundAnimate || found2Animate) ? true : groupFlags['off'] ? true : false
};
// If the animate or 2animate flags are found in the groupFlags, set foundAnimate
// or found2Animate to true, respectively. Also update the list and index.
if (groupFlags['animate']) {
foundAnimate = true;
kinemage.groupsAnimate.push(groupName as string);
kinemage.activeAnimateGroup = 0;
}
if (groupFlags['2animate']) {
found2Animate = true;
kinemage.groupsAnimate2.push(groupName as string);
kinemage.activeAnimateGroup2 = 0;
}
currentGroupMasters = groupMasters;
}
currentGroup = groupName;
if (currentGroupMasters) {
currentGroupMasters.forEach(function (master) {
if (!kinemage.masterDict[master]) {
kinemage.masterDict[master] = {
indent: false,
visible: true
};
}
});
}
for (const key in groupFlags as { [k: string]: boolean }) {
kinemage.groupDict[groupName as string][key] = (groupFlags as { [k: string]: boolean })[key];
}
} else if (line.startsWith('@subgroup')) {
const { groupName, groupFlags, groupMasters } = parseGroup(line);
const combinedName = currentGroup + ':' + groupName as string;
if (!kinemage.subgroupDict[combinedName]) {
kinemage.subgroupDict[combinedName] = {
dominant: false,
// If the groupFlag includes "off", set off to true; otherwise, set it to false.
off: groupFlags['off'] ? true : false,
group: currentGroup
};
currentSubgroupMasters = groupMasters;
}
currentSubgroup = combinedName;
if (currentSubgroupMasters) {
currentSubgroupMasters.forEach(function (master) {
if (!kinemage.masterDict[master]) {
kinemage.masterDict[master] = {
indent: false,
visible: true
};
}
});
}
for (const key in groupFlags as { [k: string]: boolean }) {
kinemage.subgroupDict[combinedName as string][key] = (groupFlags as { [k: string]: boolean })[key];
}
} else if (line.startsWith('@master')) {
const name = parseStr(line);
const flag = parseFlag(line);
if (!kinemage.masterDict[name]) {
kinemage.masterDict[name] = {
indent: false,
visible: true
};
}
// TODO: There can be more than one flag on a @master line: indent, off, nobutton
if (flag === 'on') {
kinemage.masterDict[name].visible = true;
} else if (flag === 'off') {
kinemage.masterDict[name].visible = false;
} else if (flag === 'indent') {
kinemage.masterDict[name].indent = true;
} else if (!flag) {
// nothing to do
}
} else if (line.startsWith('@pointmaster')) {
const { name, tags, on } = parsePointmaster(line);
if (name.length > 0 && tags.length > 0) {
// Ensure that we have a masterDict entry for this pointmaster name, even though it doesn't have any flags of its own.
if (!kinemage.masterDict[name]) {
kinemage.masterDict[name] = {
indent: false,
visible: on !== false // If the on variable is explicitly false, set visible to false. Otherwise, set it to true.
};
}
// Add the mapping to point each single-character tag to the pointmaster name in the pointmasterDict.
for (let i = 0; i < tags.length; i++) {
kinemage.pointmasterDict[tags[i]] = name;
}
}
} else if (line.startsWith('@colorset')) {
// We have a string inside curly brackets {} followed by the name of an existing dictionary color.
const colorName = parseStr(line);
const colorReference = parseFlag(line);
if (colorReference && colorReference in localColorDict) {
localColorDict[colorName] = localColorDict[colorReference];
}
} else if (/^@(\d*)viewid\b/.test(line)) {
const m = line.match(/^@(\d*)viewid\b/);
const viewCount = (m && m[1] && m[1].length > 0) ? parseInt(m[1], 10) : 1;
if (!kinemage.viewDict[viewCount]) kinemage.viewDict[viewCount] = {};
kinemage.viewDict[viewCount].name = parseStr(line);
} else if (/^@(\d*)center\b/.test(line)) {
// Match all of the line after center as another string.
const m = line.match(/^@(\d*)center\b\s*(.*)$/);
const viewCount = (m && m[1] && m[1].length > 0) ? parseInt(m[1], 10) : 1;
// Pull out the three whitespace-separated numbers after the keyword. Parse each as a float and
// add them to a length-3 list of numbers.
const rest = (m && m[2]) ? m[2].trim() : '';
// Split on whitespace and take the first three tokens, parsed as floating-point numbers, as the center coordinates.
const parts = rest.length > 0 ? rest.split(/\s+/).filter(Boolean) : [];
const centerTokens = parts.slice(0, 3).map(parseFloat);
// If the length is 3 and all are valid numbers, add the list of three numbers to the view dictionary.
if (centerTokens.length === 3 && centerTokens.every(num => !isNaN(num))) {
if (!kinemage.viewDict[viewCount]) kinemage.viewDict[viewCount] = {};
kinemage.viewDict[viewCount].center = centerTokens;
}
} else if (/^@(\d*)matrix\b/.test(line)) {
// Match all of the line after matrix as another string.
const m = line.match(/^@(\d*)matrix\b\s*(.*)$/);
const viewCount = (m && m[1] && m[1].length > 0) ? parseInt(m[1], 10) : 1;
// Pull out the nine whitespace-separated numbers after the keyword. Parse each as a float and
// add them to a length-9 list of numbers.
const rest = (m && m[2]) ? m[2].trim() : '';
// Split on whitespace and take the first nine tokens, parsed as floating-point numbers, as the matrix values.
const parts = rest.length > 0 ? rest.split(/\s+/).filter(Boolean) : [];
const matrixTokens = parts.slice(0, 9).map(parseFloat);
// If the length is 9 and all are valid numbers, add the list of nine numbers to the view dictionary.
if (matrixTokens.length === 9 && matrixTokens.every(num => !isNaN(num))) {
if (!kinemage.viewDict[viewCount]) kinemage.viewDict[viewCount] = {};
kinemage.viewDict[viewCount].matrix = matrixTokens;
}
} else if (/^@(\d*)span\b/.test(line)) {
// Match all of the line after span as another string.
const m = line.match(/^@(\d*)span\b\s*(.*)$/);
const viewCount = (m && m[1] && m[1].length > 0) ? parseInt(m[1], 10) : 1;
// Pull out the remainder of the line and parse it as a float.
const rest = (m && m[2]) ? m[2].trim() : '';
const spanValue = parseFloat(rest);
// If it is a valid number, add it to the view dictionary.
if (!isNaN(spanValue)) {
if (!kinemage.viewDict[viewCount]) kinemage.viewDict[viewCount] = {};
kinemage.viewDict[viewCount].span = spanValue;
}
} else if (/^@(\d*)zoom\b/.test(line)) {
// Match all of the line after zoom as another string.
const m = line.match(/^@(\d*)zoom\b\s*(.*)$/);
const viewCount = (m && m[1] && m[1].length > 0) ? parseInt(m[1], 10) : 1;
// Pull out the remainder of the line and parse it as a float.
const rest = (m && m[2]) ? m[2].trim() : '';
const zoomValue = parseFloat(rest);
// If it is a valid number, add it to the view dictionary.
if (!isNaN(zoomValue)) {
if (!kinemage.viewDict[viewCount]) kinemage.viewDict[viewCount] = {};
kinemage.viewDict[viewCount].zoom = zoomValue;
}
} else if (/^@(\d*)zslab\b/.test(line)) {
// Match all of the line after zslab as another string.
const m = line.match(/^@(\d*)zslab\b\s*(.*)$/);
const viewCount = (m && m[1] && m[1].length > 0) ? parseInt(m[1], 10) : 1;
// Pull out the remainder of the line and parse it as a float.
const rest = (m && m[2]) ? m[2].trim() : '';
const zslabValue = parseFloat(rest);
// If it is a valid number, add it to the view dictionary.
if (!isNaN(zslabValue)) {
if (!kinemage.viewDict[viewCount]) kinemage.viewDict[viewCount] = {};
kinemage.viewDict[viewCount].zslab = zslabValue;
}
} else {
console.log('Kinemage: Unrecognized line: ' + line);
}
}
}
// Break the file into a list of lines and then parse them all.
const lines = data.split(/\r?\n/);
_parseChunkOfLines(0, lines.length, lines);
kinemage.text = kinemage.texts.join('\n').trim();
kinemage.caption = kinemage.captions.join('\n').trim();
if (kinemage.ribbonLists) {
const convertedLists: RibbonObject[] = [];
kinemage.ribbonLists.forEach(function (listObject) {
convertedLists.push(removePointBreaksTriangleArrays(convertKinTriangleArrays(listObject)));
});
kinemage.ribbonLists = convertedLists;
}
}
}
export { KinParser };

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/**
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author ReliaSolve <russ@reliasolve.com>
*/
import { ReaderResult as Result } from '../../../mol-io/reader/result';
import { Task, RuntimeContext } from '../../../mol-task';
import { Kinemage } from './schema';
import { KinParser } from './kinparser';
async function parseInternal(data: string, ctx: RuntimeContext): Promise<Result<Kinemage[]>> {
const kinemages: Kinemage[] = [];
// Split the data into sections based on the '@kinemage' keyword, which indicates one or more kinemages in the file.
// Handle the case where there is no '@kinemage' keyword by parsing the entire file.
const kinemageSections = data.split(/@kinemage\s+\d+/); // Split based on '@kinemage' keyword followed by a number
// If there are one or more @kinemage sections, ignore the portion before the first one.
// This will either be an empty string (if the first section starts at the beginning of the file)
// or header data that is not part of a particular kinemage. This has the effect of removing
// the header data even in the case where there is a single @kinemage keyword.
if (kinemageSections.length > 1) {
kinemageSections.shift();
}
for (const section of kinemageSections) {
if (section.trim()) { // Ignore empty sections
const NGLParser = new KinParser(section.trim());
const kinData = NGLParser.kinemage;
kinemages.push(kinData);
}
}
return Result.success(kinemages);
}
export function parseKin(data: string) {
return Task.create<Result<Kinemage[]>>('Parse KIN', async ctx => {
return await parseInternal(data, ctx);
});
}

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/**
* Copyright (c) 2025-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author ReliaSolve <russ@reliasolve.com>
*/
import { Color } from '../../../mol-util/color';
export interface Kinemage {
readonly comments: ReadonlyArray<string>
kinemage?: number,
onewidth?: any,
viewDict: { [id: number]: View },
pdbfile?: string,
text: string,
texts: string[],
captions: string[],
caption: string,
groupDict: { [k: string]: { [k: string]: boolean } },
subgroupDict: { [k: string]: any }, // /< Subgroup key is "GroupName:SubgroupName" to preserve tree structure
masterDict: { [k: string]: { indent: boolean, visible: boolean } },
pointmasterDict: { [k: string]: string }, // /< Maps from single-character name to master name for points, e.g. 'a' -> 'alta'
dotLists: DotList[],
vectorLists: VectorList[],
ballLists: BallList[],
ribbonLists: RibbonObject[],
groupsAnimate: string[],
activeAnimateGroup: number,
groupsAnimate2: string[],
activeAnimateGroup2: number,
viewSnapshots?: {} // /< Used to store view snapshots in behavior.ts to use in ui.tsx
}
/** Common base for all list-like objects in a kinemage */
export interface KinListBase {
name?: string, // /< Optional name of the whole List
group: string, // /< Name of the group this List belongs to (may be '' if no group)
subgroup: string, // /< Name of the subgroup this List belongs to (may be '' if no subgroup)
nobutton: boolean, // /< Whether the list is a nobutton list (true if 'nobutton' keyword found)
masterArray: any[], // /< Array of master names per List, not per element
pointmasterArray: string[][] // /< Array of point master names per element
}
export interface DotList extends KinListBase {
labelArray: string[], // /< Array of labels per element
positionArray: number[], // /< Catenation of x, y, z for each element, 3x as many as elements
colorArray: Color[] // /< Color for each element, as many as elements
}
export interface BallList extends KinListBase {
labelArray: string[], // /< Array of labels per element
positionArray: number[], // /< Catenation of x, y, z for each element, 3x as many as elements
colorArray: Color[], // /< Color for each element, as many as elements
radiusArray: number[] // /< A single radius per element
}
export interface RibbonObject extends KinListBase {
labelArray: string[], // /< Array of labels per element
positionArray: number[], // /< Catenation of x, y, z for each element, 9x as many as triangles (3 vertices per triangle)
colorArray: Color[], // /< Color for each element, as many as elements
breakArray: boolean[], // /< A single boolean per element indicating if there is a break there
pairTriangleNormals: boolean // /< Whether to pair every other triangle normal for lighting (true for ribbons, false for triangles)
}
export interface VectorList extends KinListBase {
label1Array: string[], // /< Array of labels for the first half of each element
label2Array: string[], // /< Array of labels for the second half of each element
position1Array: number[], // /< Catenation of x, y, z for each element, 3x as many as elements
position2Array: number[], // /< Catenation of x, y, z for each element, 3x as many as elements
color1Array: Color[], // /< Color for first half of each element, as many as elements
color2Array: Color[], // /< Color for second half of each element, as many as elements
width: number[] // /< A single width per element
}
export interface View {
name?: string, // /< Optional name of the View
center?: number[], // /< X, Y, Z of the center of the view; the model rotates around this point
matrix?: number[], // /< Specifies and orthonormal rotation matrix defining view orientation
span?: number, // /< Specifies the (smaller of) width or height of the view in world coordinates at the center
zoom?: number, // /< Alternate zoom specification, indicates how much of the model is visible, 1=all, 2=half
zslab?: number // /< Distance from the center to the near and far clipping planes, 200 means same as span (half is percent of half span)
}

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/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Russ Taylor <russ@reliasolve.com>
*/
/** Based on the ../anvil extension. */
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { Representation, RepresentationContext, RepresentationParamsGetter } from '../../mol-repr/representation';
import { Structure } from '../../mol-model/structure';
import { StructureRepresentation, StructureRepresentationStateBuilder } from '../../mol-repr/structure/representation';
import { ThemeRegistryContext } from '../../mol-theme/theme';
// TODO: Convert this approach to a more usual one that creates visuals during parse and shows them
// during visuals.
const KinemageDataVisuals = {
};
export const KinemageDataParams = {
visuals: PD.MultiSelect([], PD.objectToOptions(KinemageDataVisuals)),
};
export type KinemageDataParams = typeof KinemageDataParams
export type KinemageDataProps = PD.Values<KinemageDataParams>
export function getKinemageDataParams(ctx: ThemeRegistryContext, structure: Structure) {
return PD.clone(KinemageDataParams);
}
export type KinemageDataRepresentation = StructureRepresentation<KinemageDataParams>
export function KinemageDataRepresentation(ctx: RepresentationContext, getParams: RepresentationParamsGetter<Structure, KinemageDataParams>): KinemageDataRepresentation {
return Representation.createMulti('Membrane Orientation', ctx, getParams, StructureRepresentationStateBuilder, KinemageDataVisuals as unknown as Representation.Def<Structure, KinemageDataParams>);
}

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/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Russ Taylor <russ@reliasolve.com>
*/
/**
* Kinemage right-panel controls (right-panel only).
*
* Shows kinemage views, animate buttons, and group/subgroup/master toggles in the right inspector.
* Controls update visibility controller parameters which trigger rebuilds via the state tree.
*/
import * as React from 'react';
import { CollapsableState, CollapsableControls } from '../../mol-plugin-ui/base';
import { Camera } from '../../mol-canvas3d/camera';
import { applyViewSnapshot } from './behavior';
import { Kinemage } from './reader/schema';
import { StateTransforms } from '../../mol-plugin-state/transforms';
import { KinemageShapePointsProvider, KinemageShapeLinesProvider, KinemageShapeMeshProvider, KinemageShapeSpheresProvider } from './behavior';
interface KinemageControlState extends CollapsableState {
isBusy: boolean
}
function nameFromString(s: string | undefined) {
// If this is undefined, return undefined.
if (!s) return undefined;
// Return up to the first 30 characters of the string.
return s.length > 30 ? s.substring(0, 30) + '...' : s;
}
export class KinemageControls extends CollapsableControls<{}, KinemageControlState> {
protected defaultState(): KinemageControlState {
return {
header: 'Kinemage',
isCollapsed: false,
isBusy: false,
// default hidden until a kinemage is present
isHidden: true,
brand: { accent: 'cyan', svg: undefined as any }
};
}
componentDidMount() {
// Listen for shape/state changes: when state tree cells are created or removed the visuals changed.
this.subscribe(this.plugin.state.data.events.cell.created, (e: any) => this.onCellCreated(e));
this.subscribe(this.plugin.state.data.events.cell.removed, () => this.onCellRemoved());
// also track cell state updates that may change labels / visibility
this.subscribe(this.plugin.state.data.events.cell.stateUpdated, () => this.forceUpdate());
// ensure initial visibility reflects current state
this.updateVisibility();
}
private onCellCreated(e: any) {
this.updateVisibility();
}
private onCellRemoved() {
this.updateVisibility();
}
private updateVisibility() {
const kinemages = this.getKinemageList();
this.setState({ isHidden: kinemages.length === 0 });
}
private getKinemageList(): Array<{ kinData: Kinemage, ref: string, visControllerRef: string }> {
const result: Array<{ kinData: Kinemage, ref: string, visControllerRef: string }> = [];
try {
const cells = (this.plugin.state.data as any).cells as Map<string, any>;
for (const [ref, entry] of cells) {
const obj = (entry as any).obj;
// Look for Format.Json nodes that contain kinData and visibilityState (visibility controller)
if (obj && obj.data && (obj.data as any).kinData && (obj.data as any).visibilityState) {
result.push({
kinData: (obj.data as any).kinData,
ref,
visControllerRef: ref
});
}
}
} catch (e) {
console.warn('Failed to enumerate kinemage nodes', e);
}
return result;
}
private getAllDescendants(nodeRef: string): string[] {
const result: string[] = [];
const tree = this.plugin.state.data.tree;
const queue = [nodeRef];
while (queue.length > 0) {
const current = queue.shift()!;
const children = tree.children.get(current);
if (children) {
for (const childRef of children.values()) {
result.push(childRef);
queue.push(childRef);
}
}
}
return result;
}
private async applyView(kinData: Kinemage, viewKey: string) {
const snap = (kinData as any).viewSnapshots?.[viewKey];
if (snap) {
await applyViewSnapshot(this.plugin, snap as Partial<Camera.Snapshot>);
}
}
private async rebuildShapes(visControllerRef: string, kinData: Kinemage) {
const update = this.plugin.state.data.build();
// Delete all descendants (shape providers and representations)
const descendants = this.getAllDescendants(visControllerRef);
for (const nodeRef of descendants) {
update.delete(nodeRef);
}
await update.commit();
// Recreate shapes
const rebuildUpdate = this.plugin.state.data.build();
// Generate all shape types that have data, each as child of the visibility controller
if (kinData.dotLists.length > 0) {
rebuildUpdate
.to(visControllerRef)
.apply(KinemageShapePointsProvider, {}, { state: { isGhost: true } })
.apply(StateTransforms.Representation.ShapeRepresentation3D);
}
if (kinData.vectorLists.length > 0) {
rebuildUpdate
.to(visControllerRef)
.apply(KinemageShapeLinesProvider, {}, { state: { isGhost: true } })
.apply(StateTransforms.Representation.ShapeRepresentation3D);
}
if (kinData.ribbonLists.length > 0) {
rebuildUpdate
.to(visControllerRef)
.apply(KinemageShapeMeshProvider, {}, { state: { isGhost: true } })
.apply(StateTransforms.Representation.ShapeRepresentation3D, { doubleSided: true });
}
if (kinData.ballLists.length > 0) {
rebuildUpdate
.to(visControllerRef)
.apply(KinemageShapeSpheresProvider, {}, { state: { isGhost: true } })
.apply(StateTransforms.Representation.ShapeRepresentation3D);
}
await rebuildUpdate.commit();
}
private async toggleVisibility(visControllerRef: string, kinData: Kinemage, target: { type: 'group' | 'subgroup' | 'master', key: string }) {
try {
const cell = this.plugin.state.data.cells.get(visControllerRef);
if (!cell || !cell.transform || !cell.transform.params) return;
const currentParams = cell.transform.params;
const newGroupVisibility = { ...currentParams.groupVisibility };
const newSubgroupVisibility = { ...currentParams.subgroupVisibility };
const newMasterVisibility = { ...currentParams.masterVisibility };
if (target.type === 'group') {
newGroupVisibility[target.key] = !newGroupVisibility[target.key];
} else if (target.type === 'subgroup') {
newSubgroupVisibility[target.key] = !newSubgroupVisibility[target.key];
} else {
newMasterVisibility[target.key] = !newMasterVisibility[target.key];
}
const update = this.plugin.state.data.build();
// Update the visibility controller
update.to(visControllerRef).update({
groupVisibility: newGroupVisibility,
subgroupVisibility: newSubgroupVisibility,
masterVisibility: newMasterVisibility
});
await update.commit();
// Rebuild all shapes to reflect new visibility
await this.rebuildShapes(visControllerRef, kinData);
} catch (e) {
console.error('Failed to toggle kinemage visibility', e);
}
}
private async triggerAnimateForKin(visControllerRef: string, kinData: Kinemage, mode: 'animate' | '2animate') {
try {
const cell = this.plugin.state.data.cells.get(visControllerRef);
if (!cell || !cell.transform || !cell.transform.params) return;
const currentParams = cell.transform.params;
const animateGroups = mode === 'animate' ? kinData.groupsAnimate : kinData.groupsAnimate2;
const currentActive = mode === 'animate' ? currentParams.activeAnimateGroup : currentParams.activeAnimateGroup2;
const nextActive = (currentActive + 1) % Math.max(1, animateGroups.length);
// IMPORTANT: Read the CURRENT visibility state from the controller node's data (not params)
// to preserve any changes made through UI interactions
const controllerCell = this.plugin.state.data.cells.get(visControllerRef);
const currentVisibilityState = controllerCell?.obj?.data ? (controllerCell.obj.data as any).visibilityState : null;
// Start with current actual visibility state
const newGroupVisibility = currentVisibilityState
? Object.fromEntries(currentVisibilityState.groupVisibility)
: { ...currentParams.groupVisibility };
// Only update the animate groups - leave everything else as-is
for (let i = 0; i < animateGroups.length; i++) {
newGroupVisibility[animateGroups[i]] = (i === nextActive);
}
const update = this.plugin.state.data.build();
// Update the visibility controller with current visibility PLUS animate changes
const updateParams: any = {
groupVisibility: newGroupVisibility,
};
if (mode === 'animate') {
updateParams.activeAnimateGroup = nextActive;
} else {
updateParams.activeAnimateGroup2 = nextActive;
}
// Also preserve other visibility states
if (currentVisibilityState) {
updateParams.subgroupVisibility = Object.fromEntries(currentVisibilityState.subgroupVisibility);
updateParams.masterVisibility = Object.fromEntries(currentVisibilityState.masterVisibility);
} else {
updateParams.subgroupVisibility = currentParams.subgroupVisibility;
updateParams.masterVisibility = currentParams.masterVisibility;
}
update.to(visControllerRef).update(updateParams);
await update.commit();
// Rebuild all shapes to reflect new visibility
await this.rebuildShapes(visControllerRef, kinData);
} catch (e) {
console.error('Failed to trigger animate', e);
}
}
private isVisible(visControllerRef: string, target: { type: 'group' | 'subgroup' | 'master', key: string }): boolean {
try {
const cell = this.plugin.state.data.cells.get(visControllerRef);
if (!cell || !cell.transform || !cell.transform.params) return true;
const params = cell.transform.params;
if (target.type === 'group') {
return params.groupVisibility[target.key] !== false;
} else if (target.type === 'subgroup') {
return params.subgroupVisibility[target.key] !== false;
} else {
return params.masterVisibility[target.key] !== false;
}
} catch (e) {
return true;
}
}
renderControls() {
const kins = this.getKinemageList();
if (kins.length === 0) return <div style={{ padding: '6px' }}>No Kinemage data</div>;
const blocks: React.ReactNode[] = [];
for (const { kinData, visControllerRef } of kins) {
const title = kinData.pdbfile || nameFromString(kinData.caption) || 'Kinemage';
const kinBlock: React.ReactNode[] = [];
// Title
kinBlock.push(
<div key={'title-' + title} style={{ padding: '6px', fontWeight: 'bold', borderBottom: '1px solid rgba(255,255,255,0.1)' }}>
{title}
</div>
);
// views
const viewEntries = Object.entries(kinData.viewDict || {});
if (viewEntries.length > 0) {
for (const [viewKey, viewObj] of viewEntries) {
const label = `View ${viewObj.name || `View ${viewKey}`}`;
kinBlock.push(
<div key={'view-' + title + '-' + viewKey} style={{ padding: '2px 6px' }}>
<button
className='msp-btn msp-btn-block'
onClick={() => this.applyView(kinData, viewKey)}
title={`Apply view: ${label}`}
>
{label}
</button>
</div>
);
}
}
// animate
if (kinData.groupsAnimate && kinData.groupsAnimate.length > 0) {
kinBlock.push(
<div key={'anim-' + title} style={{ padding: '2px 6px' }}>
<button
className='msp-btn msp-btn-block'
onClick={() => this.triggerAnimateForKin(visControllerRef, kinData, 'animate')}
title='Cycle through animation frames'
>
Animate
</button>
</div>
);
}
if (kinData.groupsAnimate2 && kinData.groupsAnimate2.length > 0) {
kinBlock.push(
<div key={'anim2-' + title} style={{ padding: '2px 6px' }}>
<button
className='msp-btn msp-btn-block'
onClick={() => this.triggerAnimateForKin(visControllerRef, kinData, '2animate')}
title='Cycle through second animation frames'
>
Animate2
</button>
</div>
);
}
// groups
for (const [groupKey, groupInfo] of Object.entries(kinData.groupDict || {})) {
if (!(groupInfo as any).nobutton) {
const visible = this.isVisible(visControllerRef, { type: 'group', key: groupKey });
// If this group is in animate or animate2, then add '*' before its groupKey name to indicate that it's an animation group
const isAnimate = (kinData.groupsAnimate?.includes(groupKey) ?? false) || (kinData.groupsAnimate2?.includes(groupKey) ?? false);
const label = isAnimate ? `* ${groupKey}` : groupKey;
kinBlock.push(
<div key={'group-' + title + '-' + groupKey} style={{ padding: '2px 6px' }}>
<label style={{ display: 'flex', alignItems: 'center', cursor: 'pointer' }}>
<input
type='checkbox'
checked={visible}
onChange={() => this.toggleVisibility(visControllerRef, kinData, { type: 'group', key: groupKey })}
style={{ marginRight: '6px' }}
/>
<span title={label}>{label}</span>
</label>
</div>
);
}
// If this group is not dominant, find any subgroups of this group and show them here (indented) unless they have nobutton set
if (!(groupInfo as any).dominant) {
for (const [subgroupKey, subgroupInfo] of Object.entries(kinData.subgroupDict || {})) {
if (subgroupKey.startsWith(groupKey + ':')) {
if ((subgroupInfo as any).nobutton) continue;
const visible = this.isVisible(visControllerRef, { type: 'subgroup', key: subgroupKey });
const subgroupLabel = subgroupKey.split(':')[1];
kinBlock.push(
<div key={'subgroup-' + title + '-' + subgroupKey} style={{ padding: '2px 6px', paddingLeft: '24px' }}>
<label style={{ display: 'flex', alignItems: 'center', cursor: 'pointer' }}>
<input
type='checkbox'
checked={visible}
onChange={() => this.toggleVisibility(visControllerRef, kinData, { type: 'subgroup', key: subgroupKey })}
style={{ marginRight: '6px' }}
/>
<span title={subgroupLabel}>{subgroupLabel}</span>
</label>
</div>
);
}
}
}
}
// subgroups that don't belong to a group (standalone)
for (const [subgroupKey, subgroupInfo] of Object.entries(kinData.subgroupDict || {})) {
// if parent group present, those groups' subgroups are already shown when iterating groups
if (subgroupKey.indexOf(':') !== -1) {
// subgroups with parent group; skip here (shown under parent group)
continue;
}
if ((subgroupInfo as any).nobutton) continue;
const visible = this.isVisible(visControllerRef, { type: 'subgroup', key: subgroupKey });
kinBlock.push(
<div key={'subgroup-' + title + '-' + subgroupKey} style={{ padding: '2px 6px' }}>
<label style={{ display: 'flex', alignItems: 'center', cursor: 'pointer' }}>
<input
type='checkbox'
checked={visible}
onChange={() => this.toggleVisibility(visControllerRef, kinData, { type: 'subgroup', key: subgroupKey })}
style={{ marginRight: '6px' }}
/>
<span title={subgroupKey}>{subgroupKey}</span>
</label>
</div>
);
}
// masters
for (const [masterKey] of Object.entries(kinData.masterDict || {})) {
const visible = this.isVisible(visControllerRef, { type: 'master', key: masterKey });
kinBlock.push(
<div key={'master-' + title + '-' + masterKey} style={{ padding: '2px 6px' }}>
<label style={{ display: 'flex', alignItems: 'center', cursor: 'pointer' }}>
<input
type='checkbox'
checked={visible}
onChange={() => this.toggleVisibility(visControllerRef, kinData, { type: 'master', key: masterKey })}
style={{ marginRight: '6px' }}
/>
<span title={masterKey}>{masterKey}</span>
</label>
</div>
);
}
blocks.push(<div key={'kin-block-' + title} className='msp-control-group-wrapper'>{kinBlock}</div>);
}
return <>{blocks}</>;
}
}

View File

@@ -0,0 +1,119 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Adam Midlik <midlik@gmail.com>
*/
import { VolumeStreaming } from '../../../mol-plugin/behavior/dynamic/volume-streaming/behavior';
import { CreateVolumeStreamingBehavior, CreateVolumeStreamingInfo, VolumeStreamingVisual } from '../../../mol-plugin/behavior/dynamic/volume-streaming/transformers';
import { mapObjectMap } from '../../../mol-util/object';
import { decodeColor } from '../helpers/utils';
import { MolstarLoadingExtension } from '../load';
import { UpdateTarget } from '../load-generic';
import { ColorT } from '../tree/mvs/param-types';
/** Type of `molstar_volume_streaming` custom property, used by `VolumeStreamingExtension` MVS loading extension. */
export type MolstarVolumeStreamingCustomProp = {
/** URL of the volume streaming server, e.g. 'https://www.ebi.ac.uk/pdbe/densities'. */
server_url?: string,
/** Volume streaming view type ('off' | 'box' | 'selection-box' | 'camera-target' | 'cell' | 'auto'). Default value depends on structure type (X-ray/EM). */
view?: VolumeStreaming.ViewTypes,
/** Customization of channel parameters. */
channel_params?: { [name in VolumeStreaming.ChannelType]?: Partial<ChannelParams_> },
/** List of volume streaming entries (if not specified, will be retrieved automatically based on PDB ID) */
entries?: ReturnType<typeof CreateVolumeStreamingInfo['createDefaultParams']>['entries'],
} | boolean | undefined;
/** This MVS loading extension allows turning on volume streaming for a structure by providing custom property `molstar_volume_streaming`.
*
* Examples:
*
* ```
* builder
* .download({ url: 'https://www.ebi.ac.uk/pdbe/entry-files/download/1cbs_updated.cif' })
* .parse({ format: 'mmcif' })
* .modelStructure({
* custom: {
* molstar_volume_streaming: true,
* },
* })
* .component()
* .representation();
*
* builder
* .download({ url: 'https://www.ebi.ac.uk/pdbe/entry-files/download/1tqn_updated.cif' })
* .parse({ format: 'mmcif' })
* .modelStructure({
* custom: {
* molstar_volume_streaming: {
* channel_params: {
* '2fo-fc': { color: 'skyblue', opacity: 0.3 },
* 'fo-fc(+ve)': { color: 'greenyellow', wireframe: true, isoValue: { kind: 'relative', relativeValue: +2.5 } },
* 'fo-fc(-ve)': { color: 'orange', wireframe: true, isoValue: { kind: 'relative', relativeValue: -2.5 } },
* },
* } satisfies MolstarVolumeStreamingCustomProp,
* },
* })
* .component()
* .representation();
*
* builder
* .download({ url: 'https://www.ebi.ac.uk/pdbe/entry-files/download/8hra_updated.cif' })
* .parse({ format: 'mmcif' })
* .modelStructure({
* custom: {
* molstar_volume_streaming: {
* server_url: 'https://www.ebi.ac.uk/pdbe/densities', // = default
* entries: [{ dataId: 'EMD-34965', source: { name: 'em', params: { isoValue: { kind: 'absolute', absoluteValue: 0.015 } } } }],
* view: 'auto', // default is 'auto' for EM, 'selection-box' for X-ray structures
* channel_params: {
* em: { color: '#ff0000', opacity: 0.4, isoValue: { kind: 'absolute', absoluteValue: 0.025 } },
* },
* } satisfies MolstarVolumeStreamingCustomProp,
* },
* })
* .component()
* .representation();
* ```
*/
export const VolumeStreamingExtension: MolstarLoadingExtension<{}> = {
id: 'wwpdb/volume-streaming',
description: 'Allow turning on volume streaming for a structure',
createExtensionContext: () => ({}),
action: (updateTarget, node, context, extContext) => {
if (node.kind !== 'structure') return;
let params: MolstarVolumeStreamingCustomProp = node.custom?.molstar_volume_streaming;
if (!params) return;
if (params === true) params = {};
const streamingInfo = UpdateTarget.apply(updateTarget, CreateVolumeStreamingInfo, {
serverUrl: params.server_url,
autoEntries: !params.entries,
entries: params.entries,
defaultView: params.view,
defaultChannelParams: params.channel_params && mapObjectMap(params.channel_params, normalizeChannelParams),
}, { state: { isCollapsed: true } });
const streamingBehavior = UpdateTarget.apply(streamingInfo, CreateVolumeStreamingBehavior);
UpdateTarget.apply(streamingBehavior, VolumeStreamingVisual, { channel: '2fo-fc' }, { state: { isGhost: true }, tags: '2fo-fc' });
UpdateTarget.apply(streamingBehavior, VolumeStreamingVisual, { channel: 'fo-fc(+ve)' }, { state: { isGhost: true }, tags: 'fo-fc(+ve)' });
UpdateTarget.apply(streamingBehavior, VolumeStreamingVisual, { channel: 'fo-fc(-ve)' }, { state: { isGhost: true }, tags: 'fo-fc(-ve)' });
UpdateTarget.apply(streamingBehavior, VolumeStreamingVisual, { channel: 'em' }, { state: { isGhost: true }, tags: 'em' });
},
};
interface ChannelParams_ extends Omit<VolumeStreaming.ChannelParams, 'color'> {
color: ColorT | number,
}
function normalizeChannelParams(p: Partial<ChannelParams_> | undefined): Partial<VolumeStreaming.ChannelParams> | undefined {
if (!p) return undefined;
return {
...p,
color: decodeColor(p.color),
};
}

View File

@@ -405,6 +405,15 @@ function representationPropsBase(node: MolstarSubtree<'representation'>): Partia
sizeTheme: { name: 'physical', params: { scale: params.size_factor } },
};
}
case 'putty': {
const sizeTheme = params.size_theme ?? 'uniform';
return {
type: { name: 'putty', params: { alpha, sizeFactor: params.size_factor } },
sizeTheme: sizeTheme === 'uncertainty'
? { name: 'uncertainty', params: {} }
: { name: 'uniform', params: { value: params.size_factor } },
};
}
default:
throw new Error('NotImplementedError');
}

View File

@@ -31,6 +31,7 @@ import { MVSTrajectoryWithCoordinates } from './components/trajectory';
import { generateStateTransition } from './helpers/animation';
import { IsHiddenCustomStateExtension } from './load-extensions/is-hidden-custom-state';
import { NonCovalentInteractionsExtension } from './load-extensions/non-covalent-interactions';
import { VolumeStreamingExtension } from './load-extensions/volume-streaming';
import { LoadingActions, LoadingExtension, loadTreeVirtual, UpdateTarget } from './load-generic';
import { AnnotationFromSourceKind, AnnotationFromUriKind, clippingForNode, collectAnnotationReferences, collectAnnotationTooltips, collectInlineLabels, collectInlineTooltips, colorThemeForNode, componentFromXProps, componentPropsFromSelector, isPhantomComponent, labelFromXProps, makeNearestReprMap, prettyNameFromSelector, representationProps, structureProps, transformAndInstantiateStructure, transformAndInstantiateVolume, volumeColorThemeForNode, volumeRepresentationProps } from './load-helpers';
import { MVSData, MVSData_States, Snapshot, SnapshotMetadata } from './mvs-data';
@@ -194,6 +195,7 @@ function molstarTreeToEntry(
snapshot.camera = createPluginStateSnapshotCamera(plugin, context, { previousTransitionDurationMs: metadata.previousTransitionDurationMs });
}
snapshot.durationInMs = metadata.linger_duration_ms + (metadata.previousTransitionDurationMs ?? 0);
snapshot.structureFocus = {}; // avoid structure focus persisting through states (causes weird behaviors, e.g. when turning on Volume Streaming)
if (tree.custom?.molstar_on_load_markdown_commands) {
snapshot.onLoadMarkdownCommands = tree.custom.molstar_on_load_markdown_commands;
@@ -502,4 +504,5 @@ export type MolstarLoadingExtension<TExtensionContext> = LoadingExtension<Molsta
export const BuiltinLoadingExtensions: MolstarLoadingExtension<any>[] = [
NonCovalentInteractionsExtension,
IsHiddenCustomStateExtension,
VolumeStreamingExtension,
];

View File

@@ -3,6 +3,7 @@
*
* @author Adam Midlik <midlik@gmail.com>
* @author David Sehnal <david.sehnal@gmail.com>
* @author Zachary Charlop-Powers <zach.charlop.powers@gmail.com>
*/
import { MVSData } from '../../../mvs-data';
@@ -17,6 +18,42 @@ describe('mvs-builder', () => {
expect(MVSData.validationIssues(mvsData)).toEqual(undefined);
});
it('putty representation works', () => {
const builder = createMVSBuilder();
builder
.download({ url: 'https://files.rcsb.org/download/1cbs.cif' })
.parse({ format: 'mmcif' })
.modelStructure()
.component({ selector: 'polymer' })
.representation({ type: 'putty' });
const state = builder.getState();
expect(MVSData.validationIssues(state)).toEqual(undefined);
});
it('putty representation works with uniform size_theme', () => {
const builder = createMVSBuilder();
builder
.download({ url: 'https://files.rcsb.org/download/1cbs.cif' })
.parse({ format: 'mmcif' })
.modelStructure()
.component({ selector: 'polymer' })
.representation({ type: 'putty', size_theme: 'uniform', size_factor: 0.5 });
const state = builder.getState();
expect(MVSData.validationIssues(state)).toEqual(undefined);
});
it('putty representation works with uncertainty size_theme', () => {
const builder = createMVSBuilder();
builder
.download({ url: 'https://files.rcsb.org/download/1cbs.cif' })
.parse({ format: 'mmcif' })
.modelStructure()
.component({ selector: 'polymer' })
.representation({ type: 'putty', size_theme: 'uncertainty' });
const state = builder.getState();
expect(MVSData.validationIssues(state)).toEqual(undefined);
});
it('volume builder works', () => {
const builder = createMVSBuilder();
builder

View File

@@ -46,6 +46,13 @@ const Carbohydrate = {
size_factor: OptionalField(float, 1, 'Scales the corresponding visuals.'),
};
const Putty = {
/** Scales the corresponding visuals */
size_factor: OptionalField(float, 1, 'Scales the corresponding visuals.'),
/** Controls how the tube radius is determined. */
size_theme: OptionalField(literal('uniform', 'uncertainty'), 'uniform', "Controls how the tube radius is determined. 'uniform' uses a constant radius scaled by size_factor. 'uncertainty' drives the radius from per-residue B-factor/RMSF values."),
};
const Surface = {
/** Type of surface representation. (Default is 'molecular') */
surface_type: OptionalField(literal('molecular', 'gaussian'), 'molecular', `Type of surface representation. (Default is 'molecular')`),
@@ -66,6 +73,7 @@ export const MVSRepresentationParams = UnionParamsSchema(
spacefill: SimpleParamsSchema(Spacefill),
carbohydrate: SimpleParamsSchema(Carbohydrate),
surface: SimpleParamsSchema(Surface),
putty: SimpleParamsSchema(Putty),
},
);

View File

@@ -7,7 +7,7 @@
import { Viewport, cameraProject, cameraUnproject } from './camera/util';
import { CameraTransitionManager } from './camera/transition';
import { BehaviorSubject } from 'rxjs';
import { BehaviorSubject, Subject } from 'rxjs';
import { Scene } from '../mol-gl/scene';
import { assertUnreachable } from '../mol-util/type-helpers';
import { Ray3D } from '../mol-math/geometry/primitives/ray3d';
@@ -15,6 +15,7 @@ import { Mat4 } from '../mol-math/linear-algebra/3d/mat4';
import { Vec4 } from '../mol-math/linear-algebra/3d/vec4';
import { Vec3 } from '../mol-math/linear-algebra/3d/vec3';
import { EPSILON } from '../mol-math/linear-algebra/3d/common';
import { Euler } from '../mol-math/linear-algebra/3d/euler';
export type { ICamera };
@@ -42,6 +43,12 @@ interface ICamera {
}
const tmpClip = Vec4();
const tmpForward = Vec3();
const tmpRight = Vec3();
const tmpUp = Vec3();
const tmpBack = Vec3();
const tmpDelta = Vec3();
const tmpRotMat = Mat4.identity();
export class Camera implements ICamera {
readonly view: Mat4 = Mat4.identity();
@@ -70,6 +77,8 @@ export class Camera implements ICamera {
readonly transition: CameraTransitionManager = new CameraTransitionManager(this);
readonly stateChanged = new BehaviorSubject<Partial<Camera.Snapshot>>(this.state);
/** Fires whenever update() produces a changed view/projection (covers all mutations, including direct ones from controls). */
readonly changed = new Subject<void>();
get position() { return this.state.position; }
set position(v: Vec3) { Vec3.copy(this.state.position, v); }
@@ -123,6 +132,7 @@ export class Camera implements ICamera {
Mat4.copy(this.prevView, this.view);
Mat4.copy(this.prevProjection, this.projection);
this.changed.next();
}
return changed;
@@ -237,6 +247,57 @@ export class Camera implements ICamera {
return out;
}
/** How much the camera is rotated around its target. Uses 'ZYX' order. */
getRotation(out: Euler) {
const { position, target, up } = this.state;
Vec3.normalize(tmpForward, Vec3.sub(tmpForward, target, position));
Vec3.normalize(tmpRight, Vec3.cross(tmpRight, tmpForward, up));
Vec3.cross(tmpUp, tmpRight, tmpForward);
Mat4.setIdentity(tmpRotMat);
tmpRotMat[0] = tmpRight[0]; tmpRotMat[1] = tmpRight[1]; tmpRotMat[2] = tmpRight[2];
tmpRotMat[4] = tmpUp[0]; tmpRotMat[5] = tmpUp[1]; tmpRotMat[6] = tmpUp[2];
tmpRotMat[8] = -tmpForward[0]; tmpRotMat[9] = -tmpForward[1]; tmpRotMat[10] = -tmpForward[2];
return Euler.fromMat4(out, tmpRotMat, 'ZYX');
}
/** Set the camera rotation around its target. Expects 'ZYX' order. */
setRotation(rotation: Euler, durationMs?: number) {
const snapshot = this.state as Camera.Snapshot;
const distance = Vec3.distance(snapshot.position, snapshot.target);
Mat4.fromEuler(tmpRotMat, rotation, 'ZYX');
// back = R * (0,0,1) → column 2 of R
Vec3.set(tmpBack, tmpRotMat[8], tmpRotMat[9], tmpRotMat[10]);
// up = R * (0,1,0) → column 1 of R
Vec3.set(tmpUp, tmpRotMat[4], tmpRotMat[5], tmpRotMat[6]);
const state = Camera.copySnapshot(Camera.createDefaultSnapshot(), snapshot);
Vec3.scaleAndAdd(state.position, snapshot.target, tmpBack, distance);
Vec3.copy(state.up, tmpUp);
this.setState(state, durationMs);
}
/** Translation of the camera target relative to world origin (0, 0, 0) */
getTranslation(out: Vec3) {
return Vec3.copy(out, this.state.target);
}
/** Set the camera target to the given translation, moving position by the same delta so orientation/distance are preserved */
setTranslation(translation: Vec3, durationMs?: number) {
const snapshot = this.state as Camera.Snapshot;
Vec3.sub(tmpDelta, translation, snapshot.target);
const state = Camera.copySnapshot(Camera.createDefaultSnapshot(), snapshot);
Vec3.add(state.position, snapshot.position, tmpDelta);
Vec3.copy(state.target, translation);
this.setState(state, durationMs);
}
constructor(state?: Partial<Camera.Snapshot>, viewport = Viewport.create(0, 0, 128, 128)) {
this.viewport = viewport;
Camera.copySnapshot(this.state, state);

View File

@@ -23,7 +23,7 @@ import { MarkerAction } from '../mol-util/marker-action';
import { Loci, EmptyLoci, isEmptyLoci } from '../mol-model/loci';
import { Camera } from './camera';
import { ParamDefinition as PD } from '../mol-util/param-definition';
import { DebugHelperParams } from './helper/bounding-sphere-helper';
import { DebugRegistry } from './helper/debug-registry';
import { SetUtils } from '../mol-util/set';
import { Canvas3dInteractionHelper, Canvas3dInteractionHelperParams } from './helper/interaction-events';
import { PostprocessingParams } from './passes/postprocessing';
@@ -109,7 +109,6 @@ export const Canvas3DParams = {
renderer: PD.Group(RendererParams),
trackball: PD.Group(TrackballControlsParams),
interaction: PD.Group(Canvas3dInteractionHelperParams),
debug: PD.Group(DebugHelperParams),
handle: PD.Group(HandleHelperParams),
pointer: PD.Group(PointerHelperParams),
xr: PD.Group(XRManagerParams, { label: 'XR' }),
@@ -388,6 +387,8 @@ interface Canvas3D {
readonly stats: RendererStats
readonly interaction: Canvas3dInteractionHelper['events']
readonly debugRegistry: DebugRegistry
readonly xr: {
request(): Promise<void>
end(): Promise<void>
@@ -674,7 +675,8 @@ namespace Canvas3D {
const xrChanged = xrManager.update(xrFrame);
if (!xrChanged && xrFrame) return false;
const shouldRender = force || cameraChanged || resized || forceNextRender || xrChanged;
const activeAnimation = renderer.props.enableAnimation && scene.hasAnimation;
const shouldRender = force || cameraChanged || resized || forceNextRender || xrChanged || activeAnimation;
forceNextRender = false;
if (passes.illumination.supported && p.illumination.enabled && !xrFrame) {
@@ -753,6 +755,7 @@ namespace Canvas3D {
if (webgl.xr.session && !options?.xrFrame) return;
currentTime = t;
renderer.setTime((currentTime - startTime) / 1000);
commit(options?.isSynchronous);
// update the controler before the camera transition
@@ -1078,7 +1081,6 @@ namespace Canvas3D {
renderer: { ...renderer.props },
trackball: { ...controls.props },
interaction: { ...interactionHelper.props },
debug: { ...helper.debug.props },
handle: { ...helper.handle.props },
pointer: { ...helper.pointer.props },
xr: { ...xrManager.props },
@@ -1348,7 +1350,6 @@ namespace Canvas3D {
}
if (props.trackball) controls.setProps(props.trackball);
if (props.interaction) interactionHelper.setProps(props.interaction);
if (props.debug) helper.debug.setProps(props.debug);
if (props.handle) helper.handle.setProps(props.handle);
if (props.pointer) helper.pointer.setProps(props.pointer);
if (props.xr) xrManager.setProps(props.xr);
@@ -1399,6 +1400,7 @@ namespace Canvas3D {
get interaction() {
return interactionHelper.events;
},
debugRegistry: helper.debug,
xr,
dispose: () => {
contextLostSub?.unsubscribe();

View File

@@ -0,0 +1,85 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { Scene } from '../../mol-gl/scene';
import { WebGLContext } from '../../mol-gl/webgl/context';
import { isDebugMode } from '../../mol-util/debug';
export interface DebugHelper<T extends {} = {}> {
readonly scene: Scene;
update(): void;
syncVisibility(): void;
clear(): void;
readonly isEnabled: boolean;
readonly props: T;
setProps(props: Partial<T>): void;
}
export class DebugRegistry {
readonly ctx: WebGLContext;
readonly parent: Scene;
private readonly entries = new Map<string, DebugHelper>();
constructor(ctx: WebGLContext, parent: Scene) {
this.ctx = ctx;
this.parent = parent;
}
register<T extends {}>(name: string, entry: DebugHelper<T>) {
if (this.entries.has(name)) {
if (isDebugMode) {
console.warn(`Debug helper with name '${name}' already exists, replacing.`);
}
this.entries.get(name)!.clear();
}
this.entries.set(name, entry);
}
unregister(name: string) {
const entry = this.entries.get(name);
if (entry) {
entry.clear();
this.entries.delete(name);
}
}
get scenes(): Scene[] {
return Array.from(this.entries.values()).map(e => e.scene);
}
update() {
this.entries.forEach(entry => {
if (entry.isEnabled) entry.update();
});
}
syncVisibility() {
this.entries.forEach(entry => {
entry.syncVisibility();
});
}
clear() {
this.entries.forEach(entry => {
entry.clear();
});
}
get isEnabled() {
let enabled = false;
this.entries.forEach(entry => {
if (entry.isEnabled) enabled = true;
});
return enabled;
}
setProps<T extends {}>(props: Partial<T>) {
this.entries.forEach(entry => {
entry.setProps(props);
});
}
}

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2020-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2020-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -7,13 +7,12 @@
import { Scene } from '../../mol-gl/scene';
import { WebGLContext } from '../../mol-gl/webgl/context';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { BoundingSphereHelper, DebugHelperParams } from './bounding-sphere-helper';
import { DebugRegistry } from './debug-registry';
import { CameraHelper, CameraHelperParams } from './camera-helper';
import { HandleHelper, HandleHelperParams } from './handle-helper';
import { PointerHelper, PointerHelperParams } from './pointer-helper';
export const HelperParams = {
debug: PD.Group(DebugHelperParams),
camera: PD.Group({
helper: PD.Group(CameraHelperParams)
}),
@@ -25,7 +24,7 @@ export type HelperProps = PD.Values<typeof HelperParams>
export class Helper {
readonly debug: BoundingSphereHelper;
readonly debug: DebugRegistry;
readonly camera: CameraHelper;
readonly handle: HandleHelper;
readonly pointer: PointerHelper;
@@ -33,7 +32,7 @@ export class Helper {
constructor(webgl: WebGLContext, scene: Scene, props: Partial<HelperProps> = {}) {
const p = { ...DefaultHelperProps, ...props };
this.debug = new BoundingSphereHelper(webgl, scene, p.debug);
this.debug = new DebugRegistry(webgl, scene);
this.camera = new CameraHelper(webgl, p.camera.helper);
this.handle = new HandleHelper(webgl, p.handle);
this.pointer = new PointerHelper(webgl, p.pointer);

View File

@@ -121,7 +121,7 @@ export class PointerHelper {
this.camera = new Camera();
this.shape = getPointerMeshShape(this.getData(), this.props, this.shape);
this.shape = getPointerMeshShape(this.getData(), this.props);
this.renderObject = createMeshRenderObject(this.shape, this.props);
this.scene.add(this.renderObject);
}

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2019-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2019-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Áron Samuel Kovács <aron.kovacs@mail.muni.cz>
@@ -446,18 +446,28 @@ export class DrawPass {
target.bind();
}
if (helper.debug.isEnabled) {
helper.debug.syncVisibility();
renderer.renderBlended(helper.debug.scene, camera);
if (helper.debug.isEnabled || helper.pointer.isEnabled) {
if (!this.packedDepth) {
this.depthTextureOpaque.attachFramebuffer(target.framebuffer, 'depth');
}
if (helper.debug.isEnabled) {
helper.debug.syncVisibility();
for (const scene of helper.debug.scenes) {
renderer.renderBlended(scene, camera);
}
}
if (helper.pointer.isEnabled) {
helper.pointer.setCamera(camera);
renderer.update(helper.pointer.camera, helper.pointer.scene);
renderer.renderBlended(helper.pointer.scene, helper.pointer.camera);
}
if (!this.packedDepth) {
this.depthTextureOpaque.detachFramebuffer(target.framebuffer, 'depth');
}
}
if (helper.handle.isEnabled) {
renderer.renderBlended(helper.handle.scene, camera);
}
if (helper.pointer.isEnabled) {
helper.pointer.setCamera(camera);
renderer.update(helper.pointer.camera, helper.pointer.scene);
renderer.renderBlended(helper.pointer.scene, helper.pointer.camera);
}
if (helper.camera.isEnabled) {
helper.camera.update(camera);
renderer.update(helper.camera.camera, helper.camera.scene);

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2024-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2024-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -329,6 +329,31 @@ export class IlluminationPass {
renderer.setViewport(x, y, width, height);
renderer.update(camera, scene);
this.renderInput(renderer, camera, scene, props);
this.transparentTarget.bind();
if (helper.debug.isEnabled || helper.pointer.isEnabled) {
this.drawPass.depthTextureOpaque.attachFramebuffer(this.transparentTarget.framebuffer, 'depth');
if (helper.debug.isEnabled) {
helper.debug.syncVisibility();
for (const scene of helper.debug.scenes) {
renderer.renderBlended(scene, camera);
}
}
if (helper.pointer.isEnabled) {
helper.pointer.setCamera(camera);
renderer.update(helper.pointer.camera, helper.pointer.scene);
renderer.renderBlended(helper.pointer.scene, helper.pointer.camera);
}
this.drawPass.depthTextureOpaque.detachFramebuffer(this.transparentTarget.framebuffer, 'depth');
}
if (helper.handle.isEnabled) {
renderer.renderBlended(helper.handle.scene, camera);
}
if (helper.camera.isEnabled) {
helper.camera.update(camera);
renderer.update(helper.camera.camera, helper.camera.scene);
renderer.renderBlended(helper.camera.scene, helper.camera.camera);
}
}
state.disable(gl.BLEND);
@@ -433,19 +458,6 @@ export class IlluminationPass {
renderer.setViewport(x, y, width, height);
renderer.update(camera, scene);
if (helper.debug.isEnabled) {
helper.debug.syncVisibility();
renderer.renderBlended(helper.debug.scene, camera);
}
if (helper.handle.isEnabled) {
renderer.renderBlended(helper.handle.scene, camera);
}
if (helper.camera.isEnabled) {
helper.camera.update(camera);
renderer.update(helper.camera.camera, helper.camera.scene);
renderer.renderBlended(helper.camera.scene, helper.camera.camera);
}
//
let targetIsDrawingbuffer = false;

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2019-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2019-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Áron Samuel Kovács <aron.kovacs@mail.muni.cz>
@@ -484,27 +484,45 @@ export class SsaoPass {
if (isTimingMode) this.webgl.timer.markEnd('SSAO.downsample');
}
if (isTimingMode) this.webgl.timer.mark('SSAO.half');
if (multiScale) {
// half-resolution viewport (matches dimensions of depthHalfTarget*)
const hsx = Math.floor(sx * 0.5);
const hsy = Math.floor(sy * 0.5);
const hsw = Math.ceil(sw * 0.5);
const hsh = Math.ceil(sh * 0.5);
state.viewport(hsx, hsy, hsw, hsh);
state.scissor(hsx, hsy, hsw, hsh);
if (isTimingMode) this.webgl.timer.mark('SSAO.half');
this.depthHalfTargetOpaque.bind();
this.depthHalfRenderableOpaque.render();
}
if (multiScale && includeTransparent) {
this.depthHalfTargetTransparent.bind();
this.depthHalfRenderableTransparent.render();
}
if (isTimingMode) this.webgl.timer.markEnd('SSAO.half');
if (includeTransparent) {
this.depthHalfTargetTransparent.bind();
this.depthHalfRenderableTransparent.render();
}
if (isTimingMode) this.webgl.timer.markEnd('SSAO.half');
if (isTimingMode) this.webgl.timer.mark('SSAO.quarter');
if (multiScale) {
// quarter-resolution viewport (matches dimensions of depthQuarterTarget*)
const qsx = Math.floor(sx * 0.25);
const qsy = Math.floor(sy * 0.25);
const qsw = Math.ceil(sw * 0.25);
const qsh = Math.ceil(sh * 0.25);
state.viewport(qsx, qsy, qsw, qsh);
state.scissor(qsx, qsy, qsw, qsh);
if (isTimingMode) this.webgl.timer.mark('SSAO.quarter');
this.depthQuarterTargetOpaque.bind();
this.depthQuarterRenderableOpaque.render();
if (includeTransparent) {
this.depthQuarterTargetTransparent.bind();
this.depthQuarterRenderableTransparent.render();
}
if (isTimingMode) this.webgl.timer.markEnd('SSAO.quarter');
// restore full-scale viewport for SSAO + blur passes
state.viewport(sx, sy, sw, sh);
state.scissor(sx, sy, sw, sh);
}
if (multiScale && includeTransparent) {
this.depthQuarterTargetTransparent.bind();
this.depthQuarterRenderableTransparent.render();
}
if (isTimingMode) this.webgl.timer.markEnd('SSAO.quarter');
if (isTimingMode) this.webgl.timer.mark('SSAO.opaque');
this.ssaoDepthTexture.attachFramebuffer(this.framebuffer, 'color0');

View File

@@ -577,3 +577,25 @@ export class PCG {
return this.int() / 0x100000000;
}
}
export function mortonOrder3d(x: number, y: number, z: number): number {
let out = 0;
for (let i = 0; i < 21; ++i) {
out |= ((x >> i) & 1) << (3 * i + 2);
out |= ((y >> i) & 1) << (3 * i + 1);
out |= ((z >> i) & 1) << (3 * i);
}
return out;
}
export function invertMortonOrder3d(code: number): [number, number, number] {
let x = 0;
let y = 0;
let z = 0;
for (let i = 0; i < 21; ++i) {
x |= ((code >> (3 * i + 2)) & 1) << i;
y |= ((code >> (3 * i + 1)) & 1) << i;
z |= ((code >> (3 * i)) & 1) << i;
}
return [x, y, z];
}

View File

@@ -0,0 +1,64 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { ValueCell } from '../../mol-util';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
export type AnimationData = {
uWiggleSpeed: ValueCell<number>,
uWiggleAmplitude: ValueCell<number>,
uWiggleFrequency: ValueCell<number>,
uWiggleMode: ValueCell<number>,
uTumbleSpeed: ValueCell<number>,
uTumbleAmplitude: ValueCell<number>,
uTumbleFrequency: ValueCell<number>,
}
export function getAnimationParam() {
return PD.Group({
wiggleMode: PD.Select('position', [['position', 'Position'], ['group', 'Group']] as const, { description: 'Noise seeding mode. Position: spatially correlated (nearby atoms move together). Group: per-group independent noise.' }),
wiggleSpeed: PD.Numeric(7, { min: 0, max: 10, step: 0.1 }, { description: 'Speed of vertex wiggle animation.' }),
wiggleAmplitude: PD.Numeric(0, { min: 0, max: 5, step: 0.01 }, { description: 'Amplitude of vertex wiggle animation.' }),
wiggleFrequency: PD.Numeric(0.2, { min: 0.01, max: 2, step: 0.01 }, { description: 'Spatial frequency of vertex wiggle noise (position mode). Lower values correlate nearby atoms more.' }),
tumbleSpeed: PD.Numeric(1, { min: 0, max: 10, step: 0.1 }, { description: 'Speed of instance tumble animation.' }),
tumbleAmplitude: PD.Numeric(0, { min: 0, max: 10, step: 0.1 }, { description: 'Amplitude of instance tumble animation. In Ångströms of implied surface displacement.' }),
tumbleFrequency: PD.Numeric(0.2, { min: 0, max: 2, step: 0.01 }, { description: 'Spatial frequency multiplier for tumble noise.' }),
});
}
export type AnimationParam = ReturnType<typeof getAnimationParam>
export type AnimationProps = AnimationParam['defaultValue'];
export function areAnimationPropsEqual(a: AnimationProps, b: AnimationProps): boolean {
return a.wiggleMode === b.wiggleMode
&& a.wiggleSpeed === b.wiggleSpeed
&& a.wiggleAmplitude === b.wiggleAmplitude
&& a.wiggleFrequency === b.wiggleFrequency
&& a.tumbleSpeed === b.tumbleSpeed
&& a.tumbleAmplitude === b.tumbleAmplitude
&& a.tumbleFrequency === b.tumbleFrequency;
}
export function createAnimationValues(props: AnimationProps) {
return {
uWiggleSpeed: ValueCell.create(props.wiggleSpeed),
uWiggleAmplitude: ValueCell.create(props.wiggleAmplitude),
uWiggleFrequency: ValueCell.create(props.wiggleFrequency),
uWiggleMode: ValueCell.create(props.wiggleMode === 'position' ? 0 : 1),
uTumbleSpeed: ValueCell.create(props.tumbleSpeed),
uTumbleAmplitude: ValueCell.create(props.tumbleAmplitude),
uTumbleFrequency: ValueCell.create(props.tumbleFrequency),
};
}
export function updateAnimationValues(values: AnimationData, props: AnimationProps) {
ValueCell.updateIfChanged(values.uWiggleSpeed, props.wiggleSpeed);
ValueCell.updateIfChanged(values.uWiggleAmplitude, props.wiggleAmplitude);
ValueCell.updateIfChanged(values.uWiggleFrequency, props.wiggleFrequency);
ValueCell.updateIfChanged(values.uWiggleMode, props.wiggleMode === 'position' ? 0 : 1);
ValueCell.updateIfChanged(values.uTumbleSpeed, props.tumbleSpeed);
ValueCell.updateIfChanged(values.uTumbleAmplitude, props.tumbleAmplitude);
ValueCell.updateIfChanged(values.uTumbleFrequency, props.tumbleFrequency);
}

View File

@@ -72,6 +72,25 @@ export function getColorSmoothingProps(smoothColors: PD.Values<ColorSmoothingPar
//
export type InstanceGranularityValue = true | false | 'auto'
export const InstanceGranularityOptions: [InstanceGranularityValue, string][] = [[true, 'On'], [false, 'Off'], ['auto', 'Auto']];
/**
* Threshold (in `groupCount * instanceCount`, e.g. number of marker-texture
* slots) above which `instanceGranularity: 'auto'` resolves to `true`.
*/
export const AutoInstanceGranularityThreshold = 50_000_000;
/**
* Resolves the `instanceGranularity` param value to a boolean.
*/
export function resolveInstanceGranularity(value: InstanceGranularityValue, groupCount: number, instanceCount: number): boolean {
if (value === 'auto') return groupCount * instanceCount > AutoInstanceGranularityThreshold;
return value;
}
//
export namespace BaseGeometry {
export const MaterialCategory: PD.Info = { category: 'Material' };
export const ShadingCategory: PD.Info = { category: 'Shading' };
@@ -88,7 +107,7 @@ export namespace BaseGeometry {
clip: PD.Group(Clip.Params),
emissive: PD.Numeric(0, { min: 0, max: 1, step: 0.01 }),
density: PD.Numeric(0.2, { min: 0, max: 1, step: 0.01 }, { description: 'Density value to estimate object thickness.' }),
instanceGranularity: PD.Boolean(false, { description: 'Use instance granularity for marker, transparency, clipping, overpaint, substance data to save memory.' }),
instanceGranularity: PD.Select<InstanceGranularityValue>('auto', InstanceGranularityOptions, { description: 'Use instance granularity for marker, transparency, clipping, overpaint, substance data to save memory. When set to `auto`, granularity is enabled if `groupCount * instanceCount` exceeds `AutoInstanceGranularityThreshold`.' }),
lod: PD.Vec3(Vec3(), undefined, { ...CullingLodCategory, description: 'Level of detail.', fieldLabels: { x: 'Min Distance', y: 'Max Distance', z: 'Overlap (Shader)' } }),
cellSize: PD.Numeric(200, { min: 0, max: 5000, step: 100 }, { ...CullingLodCategory, description: 'Instance grid cell size.' }),
batchSize: PD.Numeric(2000, { min: 0, max: 50000, step: 500 }, { ...CullingLodCategory, description: 'Instance grid batch size.' }),
@@ -130,7 +149,7 @@ export namespace BaseGeometry {
uClipObjectScale: ValueCell.create(clip.objects.scale),
uClipObjectTransform: ValueCell.create(clip.objects.transform),
instanceGranularity: ValueCell.create(props.instanceGranularity),
instanceGranularity: ValueCell.create(resolveInstanceGranularity(props.instanceGranularity, counts.groupCount, counts.instanceCount)),
uLod: ValueCell.create(Vec4.create(props.lod[0], props.lod[1], props.lod[2], 0)),
};
}
@@ -153,7 +172,7 @@ export namespace BaseGeometry {
ValueCell.update(values.uClipObjectScale, clip.objects.scale);
ValueCell.update(values.uClipObjectTransform, clip.objects.transform);
ValueCell.updateIfChanged(values.instanceGranularity, props.instanceGranularity);
ValueCell.updateIfChanged(values.instanceGranularity, resolveInstanceGranularity(props.instanceGranularity, values.uGroupCount.ref.value, values.instanceCount.ref.value));
ValueCell.update(values.uLod, Vec4.set(values.uLod.ref.value, props.lod[0], props.lod[1], props.lod[2], 0));
}

View File

@@ -19,7 +19,7 @@ import { calculateInvariantBoundingSphere, calculateTransformBoundingSphere } fr
import { Sphere3D } from '../../../mol-math/geometry';
import { Theme } from '../../../mol-theme/theme';
import { Color } from '../../../mol-util/color';
import { BaseGeometry } from '../base';
import { BaseGeometry, resolveInstanceGranularity } from '../base';
import { createEmptyOverpaint } from '../overpaint-data';
import { createEmptyTransparency } from '../transparency-data';
import { hashFnv32a } from '../../../mol-data/util';
@@ -28,7 +28,9 @@ import { CylindersValues } from '../../../mol-gl/renderable/cylinders';
import { RenderableState } from '../../../mol-gl/renderable';
import { createEmptySubstance } from '../substance-data';
import { createEmptyEmissive } from '../emissive-data';
import { getInteriorColor, getInteriorParam, getInteriorSubstance } from '../interior';
import { createEmptyWiggle } from '../wiggle-data';
import { getInteriorParam, updateInteriorValues, createInteriorValues } from '../interior';
import { getAnimationParam, createAnimationValues, updateAnimationValues } from '../animation';
export interface Cylinders {
readonly kind: 'cylinders',
@@ -180,6 +182,7 @@ export namespace Cylinders {
bumpFrequency: PD.Numeric(0, { min: 0, max: 10, step: 0.1 }, BaseGeometry.ShadingCategory),
bumpAmplitude: PD.Numeric(1, { min: 0, max: 5, step: 0.1 }, BaseGeometry.ShadingCategory),
interior: getInteriorParam(),
animation: getAnimationParam(),
colorMode: PD.Select('default', PD.arrayToOptions(['default', 'interpolate'] as const), BaseGeometry.ShadingCategory)
};
export type Params = typeof Params
@@ -222,7 +225,7 @@ export namespace Cylinders {
const color = createColors(locationIt, positionIt, theme.color);
const size = createSizes(locationIt, positionIt, theme.size);
const marker = props.instanceGranularity
const marker = resolveInstanceGranularity(props.instanceGranularity, groupCount, instanceCount)
? createMarkers(instanceCount, 'instance')
: createMarkers(instanceCount * groupCount, 'groupInstance');
const overpaint = createEmptyOverpaint();
@@ -230,6 +233,7 @@ export namespace Cylinders {
const emissive = createEmptyEmissive();
const material = createEmptySubstance();
const clipping = createEmptyClipping();
const wiggle = createEmptyWiggle();
const counts = { drawCount: cylinders.cylinderCount * 4 * 3, vertexCount: cylinders.cylinderCount * 6, groupCount, instanceCount };
@@ -258,6 +262,7 @@ export namespace Cylinders {
...emissive,
...material,
...clipping,
...wiggle,
...transform,
padding: ValueCell.create(padding),
@@ -272,9 +277,10 @@ export namespace Cylinders {
dSolidInterior: ValueCell.create(props.solidInterior),
uBumpFrequency: ValueCell.create(props.bumpFrequency),
uBumpAmplitude: ValueCell.create(props.bumpAmplitude),
uInteriorColor: ValueCell.create(getInteriorColor(props.interior, Vec4())),
uInteriorSubstance: ValueCell.create(getInteriorSubstance(props.interior, Vec4())),
dDualColor: ValueCell.create(props.colorMode === 'interpolate'),
...createInteriorValues(props.interior),
...createAnimationValues(props.animation),
};
}
@@ -295,9 +301,9 @@ export namespace Cylinders {
ValueCell.updateIfChanged(values.dSolidInterior, props.solidInterior);
ValueCell.updateIfChanged(values.uBumpFrequency, props.bumpFrequency);
ValueCell.updateIfChanged(values.uBumpAmplitude, props.bumpAmplitude);
ValueCell.update(values.uInteriorColor, getInteriorColor(props.interior, values.uInteriorColor.ref.value));
ValueCell.update(values.uInteriorSubstance, getInteriorSubstance(props.interior, values.uInteriorSubstance.ref.value));
ValueCell.updateIfChanged(values.dDualColor, props.colorMode === 'interpolate');
updateInteriorValues(values, props.interior);
updateAnimationValues(values, props.animation);
}
function updateBoundingSphere(values: CylindersValues, cylinders: Cylinders) {

View File

@@ -17,7 +17,7 @@ import { ValueCell } from '../../../mol-util';
import { Color } from '../../../mol-util/color';
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { Box } from '../../primitive/box';
import { BaseGeometry } from '../base';
import { BaseGeometry, resolveInstanceGranularity } from '../base';
import { createColors } from '../color-data';
import { GeometryUtils } from '../geometry';
import { createMarkers } from '../marker-data';
@@ -29,6 +29,7 @@ import { createEmptyClipping } from '../clipping-data';
import { Grid } from '../../../mol-model/volume';
import { createEmptySubstance } from '../substance-data';
import { createEmptyEmissive } from '../emissive-data';
import { createEmptyWiggle } from '../wiggle-data';
const VolumeBox = Box();
@@ -227,7 +228,7 @@ export namespace DirectVolume {
const positionIt = createPositionIterator(directVolume, transform);
const color = createColors(locationIt, positionIt, theme.color);
const marker = props.instanceGranularity
const marker = resolveInstanceGranularity(props.instanceGranularity, groupCount, instanceCount)
? createMarkers(instanceCount, 'instance')
: createMarkers(instanceCount * groupCount, 'groupInstance');
const overpaint = createEmptyOverpaint();
@@ -235,6 +236,7 @@ export namespace DirectVolume {
const emissive = createEmptyEmissive();
const material = createEmptySubstance();
const clipping = createEmptyClipping();
const wiggle = createEmptyWiggle();
const [x, y, z] = gridDimension.ref.value;
const counts = { drawCount: VolumeBox.indices.length, vertexCount: x * y * z, groupCount, instanceCount };
@@ -255,6 +257,7 @@ export namespace DirectVolume {
...emissive,
...material,
...clipping,
...wiggle,
...transform,
...BaseGeometry.createValues(props, counts),

View File

@@ -14,7 +14,7 @@ import { Theme } from '../../../mol-theme/theme';
import { ValueCell } from '../../../mol-util';
import { Color } from '../../../mol-util/color';
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { BaseGeometry } from '../base';
import { BaseGeometry, resolveInstanceGranularity } from '../base';
import { createColors } from '../color-data';
import { GeometryUtils } from '../geometry';
import { createMarkers } from '../marker-data';
@@ -28,6 +28,7 @@ import { NullLocation } from '../../../mol-model/location';
import { QuadPositions } from '../../../mol-gl/compute/util';
import { createEmptySubstance } from '../substance-data';
import { createEmptyEmissive } from '../emissive-data';
import { createEmptyWiggle } from '../wiggle-data';
const QuadIndices = new Uint32Array([
0, 1, 2,
@@ -74,6 +75,8 @@ interface Image {
setBoundingSphere(boundingSphere: Sphere3D): void
hasBoundingSphere(): boolean
readonly meta: { [k: string]: unknown }
}
namespace Image {
@@ -136,7 +139,8 @@ namespace Image {
},
hasBoundingSphere() {
return currentHash === hashCode(image);
}
},
meta: {}
};
return image;
}
@@ -197,7 +201,7 @@ namespace Image {
const positionIt = createPositionIterator(image, transform);
const color = createColors(locationIt, positionIt, theme.color);
const marker = props.instanceGranularity
const marker = resolveInstanceGranularity(props.instanceGranularity, groupCount, instanceCount)
? createMarkers(instanceCount, 'instance')
: createMarkers(instanceCount * groupCount, 'groupInstance');
const overpaint = createEmptyOverpaint();
@@ -205,6 +209,7 @@ namespace Image {
const emissive = createEmptyEmissive();
const material = createEmptySubstance();
const clipping = createEmptyClipping();
const wiggle = createEmptyWiggle();
const counts = { drawCount: QuadIndices.length, vertexCount: QuadPositions.length / 3, groupCount, instanceCount };
@@ -221,6 +226,7 @@ namespace Image {
...emissive,
...material,
...clipping,
...wiggle,
...transform,
...BaseGeometry.createValues(props, counts),

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2025-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -8,6 +8,12 @@ import { Vec4 } from '../../mol-math/linear-algebra/3d/vec4';
import { Color } from '../../mol-util/color/color';
import { Material } from '../../mol-util/material';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
import { ValueCell } from '../../mol-util/value-cell';
export type InteriorData = {
uInteriorColor: ValueCell<Vec4>,
uInteriorSubstance: ValueCell<Vec4>,
}
export function getInteriorParam() {
return PD.Group({
@@ -17,23 +23,36 @@ export function getInteriorParam() {
substanceStrength: PD.Numeric(1, { min: 0, max: 1, step: 0.01 }),
});
}
export type InteriorProp = ReturnType<typeof getInteriorParam>['defaultValue'];
export type InteriorParam = ReturnType<typeof getInteriorParam>
export type InteriorProps = InteriorParam['defaultValue'];
export function areInteriorPropsEquals(a: InteriorProp, b: InteriorProp): boolean {
export function areInteriorPropsEquals(a: InteriorProps, b: InteriorProps): boolean {
return a.color === b.color
&& a.colorStrength === b.colorStrength
&& Material.areEqual(a.substance, b.substance)
&& a.substanceStrength === b.substanceStrength;
}
export function getInteriorColor(props: InteriorProp, out: Vec4): Vec4 {
export function getInteriorColor(props: InteriorProps, out: Vec4): Vec4 {
Color.toArrayNormalized(props.color, out, 0);
out[3] = props.colorStrength;
return out;
}
export function getInteriorSubstance(props: InteriorProp, out: Vec4): Vec4 {
export function getInteriorSubstance(props: InteriorProps, out: Vec4): Vec4 {
Material.toArrayNormalized(props.substance, out, 0);
out[3] = props.substanceStrength;
return out;
}
export function createInteriorValues(props: InteriorProps) {
return {
uInteriorColor: ValueCell.create(getInteriorColor(props, Vec4())),
uInteriorSubstance: ValueCell.create(getInteriorSubstance(props, Vec4())),
};
}
export function updateInteriorValues(values: InteriorData, props: InteriorProps) {
ValueCell.update(values.uInteriorColor, getInteriorColor(props, values.uInteriorColor.ref.value));
ValueCell.update(values.uInteriorSubstance, getInteriorSubstance(props, values.uInteriorSubstance.ref.value));
}

View File

@@ -0,0 +1,51 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { LinesBuilder } from '../lines-builder';
import { Vec3 } from '../../../../mol-math/linear-algebra/3d/vec3';
import { Mat4 } from '../../../../mol-math/linear-algebra/3d/mat4';
const _start = Vec3();
const _end = Vec3();
// 8 corners of the unit cube [0,1]^3: indexed by 3 bits (x=bit0, y=bit1, z=bit2)
const _corners: Vec3[] = [];
for (let i = 0; i < 8; ++i) _corners.push(Vec3());
// 12 box edges: [startCorner, endCorner, axis]
// axis: 0=x, 1=y, 2=z — the axis along which the edge runs
const BoxEdges: [number, number, number][] = [
// X-axis edges (y,z vary)
[0, 1, 0], [2, 3, 0], [4, 5, 0], [6, 7, 0],
// Y-axis edges (x,z vary)
[0, 2, 1], [1, 3, 1], [4, 6, 1], [5, 7, 1],
// Z-axis edges (x,y vary)
[0, 4, 2], [1, 5, 2], [2, 6, 2], [3, 7, 2],
];
/**
* Add a wireframe box to a LinesBuilder.
*/
export function addBox(builder: LinesBuilder, transform: Mat4, group: number) {
// Compute 8 corners in world space from unit cube [0,1]^3
// Corner index bits: bit0=x(0/1), bit1=y(0/1), bit2=z(0/1)
for (let ci = 0; ci < 8; ++ci) {
Vec3.set(_corners[ci],
(ci & 1) ? 1 : 0,
(ci & 2) ? 1 : 0,
(ci & 4) ? 1 : 0,
);
Vec3.transformMat4(_corners[ci], _corners[ci], transform);
}
for (const [si, ei] of BoxEdges) {
Vec3.copy(_start, _corners[si]);
Vec3.copy(_end, _corners[ei]);
// Draw edge line
builder.addVec(_start, _end, group);
}
}

View File

@@ -0,0 +1,34 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { LinesBuilder } from '../lines-builder';
import { Vec3 } from '../../../../mol-math/linear-algebra/3d/vec3';
import { Mat4 } from '../../../../mol-math/linear-algebra/3d/mat4';
const _c0 = Vec3();
const _c1 = Vec3();
const _c2 = Vec3();
const _c3 = Vec3();
/**
* Add wireframe edges of a quad to a LinesBuilder.
*/
export function addPlane(builder: LinesBuilder, corners: ArrayLike<number>, transform: Mat4, group: number) {
Vec3.fromArray(_c0, corners, 0);
Vec3.fromArray(_c1, corners, 3);
Vec3.fromArray(_c2, corners, 6);
Vec3.fromArray(_c3, corners, 9);
Vec3.transformMat4(_c0, _c0, transform);
Vec3.transformMat4(_c1, _c1, transform);
Vec3.transformMat4(_c2, _c2, transform);
Vec3.transformMat4(_c3, _c3, transform);
builder.addVec(_c0, _c1, group);
builder.addVec(_c1, _c2, group);
builder.addVec(_c2, _c3, group);
builder.addVec(_c3, _c0, group);
}

View File

@@ -0,0 +1,82 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { LinesBuilder } from '../lines-builder';
import { Vec3 } from '../../../../mol-math/linear-algebra/3d/vec3';
import { Mat4 } from '../../../../mol-math/linear-algebra/3d/mat4';
const _p0 = Vec3();
const _p1 = Vec3();
export interface AddSphereOptions {
/** Number of segments per circle (default: 32) */
segments?: number,
/** Number of circles per dimension, evenly spaced along each axis (default: 1) */
circlesPerDimension?: number,
}
const DefaultAddSphereOptions: Required<AddSphereOptions> = {
segments: 32,
circlesPerDimension: 1,
};
/**
* Add a wireframe sphere to a LinesBuilder as orthogonal circles in XY, XZ, YZ planes.
*/
export function addSphere(builder: LinesBuilder, radius: number, transform: Mat4, group: number, options?: AddSphereOptions) {
const segments = options?.segments ?? DefaultAddSphereOptions.segments;
const circlesPerDim = options?.circlesPerDimension ?? DefaultAddSphereOptions.circlesPerDimension;
// For each dimension, draw `circlesPerDim` circles spaced evenly along the axis.
// circlesPerDim=1 → one circle at the center (offset=0)
// circlesPerDim=3 → circles at -r/2, 0, +r/2
for (let dim = 0; dim < 3; ++dim) {
for (let ci = 0; ci < circlesPerDim; ++ci) {
// offset along the perpendicular axis: evenly spaced in [-radius, radius]
const offset = circlesPerDim === 1
? 0
: -radius + (2 * radius * (ci + 1)) / (circlesPerDim + 1);
// Choose a smaller radius for offset circles (cross-section of the sphere)
const r = Math.sqrt(Math.max(0, radius * radius - offset * offset));
if (r < 1e-8) continue;
addCircle(builder, r, offset, dim, transform, group, segments);
}
}
}
function addCircle(builder: LinesBuilder, radius: number, offset: number, perpAxis: number, transform: Mat4, group: number, segments: number) {
// perpAxis: 0=X (circle in YZ), 1=Y (circle in XZ), 2=Z (circle in XY)
for (let i = 0; i < segments; ++i) {
const a0 = (i / segments) * Math.PI * 2;
const a1 = ((i + 1) / segments) * Math.PI * 2;
const cos0 = Math.cos(a0) * radius;
const sin0 = Math.sin(a0) * radius;
const cos1 = Math.cos(a1) * radius;
const sin1 = Math.sin(a1) * radius;
if (perpAxis === 2) {
// XY circle at z=offset
Vec3.set(_p0, cos0, sin0, offset);
Vec3.set(_p1, cos1, sin1, offset);
} else if (perpAxis === 1) {
// XZ circle at y=offset
Vec3.set(_p0, cos0, offset, sin0);
Vec3.set(_p1, cos1, offset, sin1);
} else {
// YZ circle at x=offset
Vec3.set(_p0, offset, cos0, sin0);
Vec3.set(_p1, offset, cos1, sin1);
}
Vec3.transformMat4(_p0, _p0, transform);
Vec3.transformMat4(_p1, _p1, transform);
builder.addVec(_p0, _p1, group);
}
}

View File

@@ -21,13 +21,15 @@ import { calculateInvariantBoundingSphere, calculateTransformBoundingSphere } fr
import { Sphere3D } from '../../../mol-math/geometry';
import { Theme } from '../../../mol-theme/theme';
import { Color } from '../../../mol-util/color';
import { BaseGeometry } from '../base';
import { BaseGeometry, resolveInstanceGranularity } from '../base';
import { createEmptyOverpaint } from '../overpaint-data';
import { createEmptyTransparency } from '../transparency-data';
import { hashFnv32a } from '../../../mol-data/util';
import { createEmptyClipping } from '../clipping-data';
import { createEmptySubstance } from '../substance-data';
import { createEmptyEmissive } from '../emissive-data';
import { createEmptyWiggle } from '../wiggle-data';
import { getAnimationParam, createAnimationValues, updateAnimationValues } from '../animation';
/** Wide line */
export interface Lines {
@@ -188,6 +190,7 @@ export namespace Lines {
...BaseGeometry.Params,
sizeFactor: PD.Numeric(2, { min: 0, max: 10, step: 0.1 }),
lineSizeAttenuation: PD.Boolean(false),
animation: getAnimationParam(),
};
export type Params = typeof Params
@@ -229,7 +232,7 @@ export namespace Lines {
const color = createColors(locationIt, positionIt, theme.color);
const size = createSizes(locationIt, positionIt, theme.size);
const marker = props.instanceGranularity
const marker = resolveInstanceGranularity(props.instanceGranularity, groupCount, instanceCount)
? createMarkers(instanceCount, 'instance')
: createMarkers(instanceCount * groupCount, 'groupInstance');
const overpaint = createEmptyOverpaint();
@@ -237,6 +240,7 @@ export namespace Lines {
const emissive = createEmptyEmissive();
const material = createEmptySubstance();
const clipping = createEmptyClipping();
const wiggle = createEmptyWiggle();
const counts = { drawCount: lines.lineCount * 2 * 3, vertexCount: lines.vertexCount, groupCount, instanceCount };
@@ -262,6 +266,7 @@ export namespace Lines {
...emissive,
...material,
...clipping,
...wiggle,
...transform,
...BaseGeometry.createValues(props, counts),
@@ -269,6 +274,7 @@ export namespace Lines {
dLineSizeAttenuation: ValueCell.create(props.lineSizeAttenuation),
uDoubleSided: ValueCell.create(true),
dFlipSided: ValueCell.create(false),
...createAnimationValues(props.animation),
stripCount: lines.stripCount,
stripOffsets: lines.stripBuffer,
@@ -285,6 +291,7 @@ export namespace Lines {
BaseGeometry.updateValues(values, props);
ValueCell.updateIfChanged(values.uSizeFactor, props.sizeFactor);
ValueCell.updateIfChanged(values.dLineSizeAttenuation, props.lineSizeAttenuation);
updateAnimationValues(values, props.animation);
}
function updateBoundingSphere(values: LinesValues, lines: Lines) {

View File

@@ -20,7 +20,7 @@ import { calculateInvariantBoundingSphere, calculateTransformBoundingSphere } fr
import { Theme } from '../../../mol-theme/theme';
import { MeshValues } from '../../../mol-gl/renderable/mesh';
import { Color } from '../../../mol-util/color';
import { BaseGeometry } from '../base';
import { BaseGeometry, resolveInstanceGranularity } from '../base';
import { createEmptyOverpaint } from '../overpaint-data';
import { createEmptyTransparency } from '../transparency-data';
import { createEmptyClipping } from '../clipping-data';
@@ -29,7 +29,9 @@ import { arraySetAdd } from '../../../mol-util/array';
import { degToRad } from '../../../mol-math/misc';
import { createEmptySubstance } from '../substance-data';
import { createEmptyEmissive } from '../emissive-data';
import { getInteriorColor, getInteriorParam, getInteriorSubstance } from '../interior';
import { createEmptyWiggle } from '../wiggle-data';
import { createInteriorValues, getInteriorParam, updateInteriorValues } from '../interior';
import { getAnimationParam, createAnimationValues, updateAnimationValues } from '../animation';
export interface Mesh {
readonly kind: 'mesh',
@@ -639,6 +641,7 @@ export namespace Mesh {
bumpFrequency: PD.Numeric(0, { min: 0, max: 10, step: 0.1 }, BaseGeometry.ShadingCategory),
bumpAmplitude: PD.Numeric(1, { min: 0, max: 5, step: 0.1 }, BaseGeometry.ShadingCategory),
interior: getInteriorParam(),
animation: getAnimationParam(),
};
export type Params = typeof Params
@@ -681,7 +684,7 @@ export namespace Mesh {
const positionIt = createPositionIterator(mesh, transform);
const color = createColors(locationIt, positionIt, theme.color);
const marker = props.instanceGranularity
const marker = resolveInstanceGranularity(props.instanceGranularity, groupCount, instanceCount)
? createMarkers(instanceCount, 'instance')
: createMarkers(instanceCount * groupCount, 'groupInstance');
const overpaint = createEmptyOverpaint();
@@ -689,6 +692,7 @@ export namespace Mesh {
const emissive = createEmptyEmissive();
const material = createEmptySubstance();
const clipping = createEmptyClipping();
const wiggle = createEmptyWiggle();
const counts = { drawCount: mesh.triangleCount * 3, vertexCount: mesh.vertexCount, groupCount, instanceCount };
@@ -713,6 +717,7 @@ export namespace Mesh {
...emissive,
...material,
...clipping,
...wiggle,
...transform,
...BaseGeometry.createValues(props, counts),
@@ -725,10 +730,11 @@ export namespace Mesh {
dTransparentBackfaces: ValueCell.create(props.transparentBackfaces),
uBumpFrequency: ValueCell.create(props.bumpFrequency),
uBumpAmplitude: ValueCell.create(props.bumpAmplitude),
uInteriorColor: ValueCell.create(getInteriorColor(props.interior, Vec4())),
uInteriorSubstance: ValueCell.create(getInteriorSubstance(props.interior, Vec4())),
meta: ValueCell.create(mesh.meta),
...createInteriorValues(props.interior),
...createAnimationValues(props.animation),
};
}
@@ -749,8 +755,8 @@ export namespace Mesh {
ValueCell.updateIfChanged(values.dTransparentBackfaces, props.transparentBackfaces);
ValueCell.updateIfChanged(values.uBumpFrequency, props.bumpFrequency);
ValueCell.updateIfChanged(values.uBumpAmplitude, props.bumpAmplitude);
ValueCell.update(values.uInteriorColor, getInteriorColor(props.interior, values.uInteriorColor.ref.value));
ValueCell.update(values.uInteriorSubstance, getInteriorSubstance(props.interior, values.uInteriorSubstance.ref.value));
updateInteriorValues(values, props.interior);
updateAnimationValues(values, props.animation);
}
function updateBoundingSphere(values: MeshValues, mesh: Mesh) {

View File

@@ -20,13 +20,15 @@ import { Theme } from '../../../mol-theme/theme';
import { PointsValues } from '../../../mol-gl/renderable/points';
import { RenderableState } from '../../../mol-gl/renderable';
import { Color } from '../../../mol-util/color';
import { BaseGeometry } from '../base';
import { BaseGeometry, resolveInstanceGranularity } from '../base';
import { createEmptyOverpaint } from '../overpaint-data';
import { createEmptyTransparency } from '../transparency-data';
import { hashFnv32a } from '../../../mol-data/util';
import { createEmptyClipping } from '../clipping-data';
import { createEmptySubstance } from '../substance-data';
import { createEmptyEmissive } from '../emissive-data';
import { createEmptyWiggle } from '../wiggle-data';
import { getAnimationParam, createAnimationValues, updateAnimationValues } from '../animation';
/** Point cloud */
export interface Points {
@@ -136,6 +138,7 @@ export namespace Points {
sizeFactor: PD.Numeric(3, { min: 0, max: 10, step: 0.1 }),
pointSizeAttenuation: PD.Boolean(false),
pointStyle: PD.Select('square', PD.objectToOptions(StyleTypes)),
animation: getAnimationParam(),
};
export type Params = typeof Params
@@ -175,7 +178,7 @@ export namespace Points {
const color = createColors(locationIt, positionIt, theme.color);
const size = createSizes(locationIt, positionIt, theme.size);
const marker = props.instanceGranularity
const marker = resolveInstanceGranularity(props.instanceGranularity, groupCount, instanceCount)
? createMarkers(instanceCount, 'instance')
: createMarkers(instanceCount * groupCount, 'groupInstance');
const overpaint = createEmptyOverpaint();
@@ -183,6 +186,7 @@ export namespace Points {
const emissive = createEmptyEmissive();
const material = createEmptySubstance();
const clipping = createEmptyClipping();
const wiggle = createEmptyWiggle();
const counts = { drawCount: points.pointCount, vertexCount: points.pointCount, groupCount, instanceCount };
@@ -205,12 +209,14 @@ export namespace Points {
...emissive,
...material,
...clipping,
...wiggle,
...transform,
...BaseGeometry.createValues(props, counts),
uSizeFactor: ValueCell.create(props.sizeFactor),
dPointSizeAttenuation: ValueCell.create(props.pointSizeAttenuation),
dPointStyle: ValueCell.create(props.pointStyle),
...createAnimationValues(props.animation),
};
}
@@ -225,6 +231,7 @@ export namespace Points {
ValueCell.updateIfChanged(values.uSizeFactor, props.sizeFactor);
ValueCell.updateIfChanged(values.dPointSizeAttenuation, props.pointSizeAttenuation);
ValueCell.updateIfChanged(values.dPointStyle, props.pointStyle);
updateAnimationValues(values, props.animation);
}
function updateBoundingSphere(values: PointsValues, points: Points) {

View File

@@ -17,7 +17,7 @@ import { TextureImage, calculateInvariantBoundingSphere, calculateTransformBound
import { Sphere3D } from '../../../mol-math/geometry';
import { createSizes, getMaxSize } from '../size-data';
import { Color } from '../../../mol-util/color';
import { BaseGeometry } from '../base';
import { BaseGeometry, resolveInstanceGranularity } from '../base';
import { createEmptyOverpaint } from '../overpaint-data';
import { createEmptyTransparency } from '../transparency-data';
import { hashFnv32a } from '../../../mol-data/util';
@@ -27,7 +27,9 @@ import { Vec2, Vec3, Vec4 } from '../../../mol-math/linear-algebra';
import { RenderableState } from '../../../mol-gl/renderable';
import { createEmptySubstance } from '../substance-data';
import { createEmptyEmissive } from '../emissive-data';
import { getInteriorColor, getInteriorParam, getInteriorSubstance } from '../interior';
import { createEmptyWiggle } from '../wiggle-data';
import { createInteriorValues, getInteriorParam, updateInteriorValues } from '../interior';
import { getAnimationParam, createAnimationValues, updateAnimationValues } from '../animation';
export interface Spheres {
readonly kind: 'spheres',
@@ -247,6 +249,33 @@ export namespace Spheres {
return lodLevels.map(l => getAdjustedStride(l, sizeFactor)).reverse();
}
export const LodLevelsPresets: { [key in 'performance' | 'balanced' | 'quality' | 'ultra']: LodLevels } = {
performance: [
{ minDistance: 1, maxDistance: 300, overlap: 0, stride: 1, scaleBias: 1 },
{ minDistance: 300, maxDistance: 2000, overlap: 0, stride: 40, scaleBias: 3 },
{ minDistance: 2000, maxDistance: 6000, overlap: 0, stride: 150, scaleBias: 3 },
{ minDistance: 6000, maxDistance: 10000000, overlap: 0, stride: 300, scaleBias: 2.5 },
],
balanced: [
{ minDistance: 1, maxDistance: 500, overlap: 0, stride: 1, scaleBias: 1 },
{ minDistance: 500, maxDistance: 2000, overlap: 0, stride: 15, scaleBias: 3 },
{ minDistance: 2000, maxDistance: 6000, overlap: 0, stride: 70, scaleBias: 2.7 },
{ minDistance: 6000, maxDistance: 10000000, overlap: 0, stride: 200, scaleBias: 2.5 },
],
quality: [
{ minDistance: 1, maxDistance: 1000, overlap: 0, stride: 1, scaleBias: 1 },
{ minDistance: 1000, maxDistance: 4000, overlap: 0, stride: 10, scaleBias: 3 },
{ minDistance: 4000, maxDistance: 10000, overlap: 0, stride: 50, scaleBias: 2.7 },
{ minDistance: 10000, maxDistance: 10000000, overlap: 0, stride: 200, scaleBias: 2.3 },
],
ultra: [
{ minDistance: 1, maxDistance: 5000, overlap: 0, stride: 1, scaleBias: 1 },
{ minDistance: 5000, maxDistance: 10000, overlap: 0, stride: 10, scaleBias: 3 },
{ minDistance: 10000, maxDistance: 30000, overlap: 0, stride: 50, scaleBias: 2.5 },
{ minDistance: 30000, maxDistance: 10000000, overlap: 0, stride: 200, scaleBias: 2 },
],
};
export const Params = {
...BaseGeometry.Params,
sizeFactor: PD.Numeric(1, { min: 0, max: 10, step: 0.1 }),
@@ -262,6 +291,7 @@ export namespace Spheres {
bumpFrequency: PD.Numeric(0, { min: 0, max: 10, step: 0.1 }, BaseGeometry.ShadingCategory),
bumpAmplitude: PD.Numeric(1, { min: 0, max: 5, step: 0.1 }, BaseGeometry.ShadingCategory),
interior: getInteriorParam(),
animation: getAnimationParam(),
lodLevels: PD.ObjectList({
minDistance: PD.Numeric(0),
maxDistance: PD.Numeric(0),
@@ -270,7 +300,8 @@ export namespace Spheres {
scaleBias: PD.Numeric(3, { min: 0.1, max: 10, step: 0.1 }),
}, o => `${o.stride}`, {
...BaseGeometry.CullingLodCategory,
defaultValue: [] as LodLevels
defaultValue: [] as LodLevels,
presets: Object.entries(LodLevelsPresets).map(([k, v]) => [v, k])
})
};
export type Params = typeof Params
@@ -311,7 +342,7 @@ export namespace Spheres {
const color = createColors(locationIt, positionIt, theme.color);
const size = createSizes(locationIt, positionIt, theme.size);
const marker = props.instanceGranularity
const marker = resolveInstanceGranularity(props.instanceGranularity, groupCount, instanceCount)
? createMarkers(instanceCount, 'instance')
: createMarkers(instanceCount * groupCount, 'groupInstance');
const overpaint = createEmptyOverpaint();
@@ -319,6 +350,7 @@ export namespace Spheres {
const emissive = createEmptyEmissive();
const material = createEmptySubstance();
const clipping = createEmptyClipping();
const wiggle = createEmptyWiggle();
const counts = { drawCount: spheres.sphereCount * 2 * 3, vertexCount: spheres.sphereCount * 6, groupCount, instanceCount };
@@ -345,6 +377,7 @@ export namespace Spheres {
...emissive,
...material,
...clipping,
...wiggle,
...transform,
padding: ValueCell.create(padding),
@@ -362,12 +395,13 @@ export namespace Spheres {
uAlphaThickness: ValueCell.create(props.alphaThickness),
uBumpFrequency: ValueCell.create(props.bumpFrequency),
uBumpAmplitude: ValueCell.create(props.bumpAmplitude),
uInteriorColor: ValueCell.create(getInteriorColor(props.interior, Vec4())),
uInteriorSubstance: ValueCell.create(getInteriorSubstance(props.interior, Vec4())),
lodLevels: spheres.shaderData.lodLevels,
centerBuffer: spheres.centerBuffer,
groupBuffer: spheres.groupBuffer,
...createInteriorValues(props.interior),
...createAnimationValues(props.animation),
};
}
@@ -391,8 +425,8 @@ export namespace Spheres {
ValueCell.updateIfChanged(values.uAlphaThickness, props.alphaThickness);
ValueCell.updateIfChanged(values.uBumpFrequency, props.bumpFrequency);
ValueCell.updateIfChanged(values.uBumpAmplitude, props.bumpAmplitude);
ValueCell.update(values.uInteriorColor, getInteriorColor(props.interior, values.uInteriorColor.ref.value));
ValueCell.update(values.uInteriorSubstance, getInteriorSubstance(props.interior, values.uInteriorSubstance.ref.value));
updateInteriorValues(values, props.interior);
updateAnimationValues(values, props.animation);
const lodLevels = getLodLevels(values.lodLevels.ref.value as LodLevelsValue);
if (!areLodLevelsEqual(props.lodLevels, lodLevels)) {

View File

@@ -25,7 +25,7 @@ import { FontAtlasParams } from './font-atlas';
import { RenderableState } from '../../../mol-gl/renderable';
import { clamp } from '../../../mol-math/interpolate';
import { createRenderObject as _createRenderObject } from '../../../mol-gl/render-object';
import { BaseGeometry } from '../base';
import { BaseGeometry, resolveInstanceGranularity } from '../base';
import { createEmptyOverpaint } from '../overpaint-data';
import { createEmptyTransparency } from '../transparency-data';
import { hashFnv32a } from '../../../mol-data/util';
@@ -33,6 +33,7 @@ import { GroupMapping, createGroupMapping } from '../../util';
import { createEmptyClipping } from '../clipping-data';
import { createEmptySubstance } from '../substance-data';
import { createEmptyEmissive } from '../emissive-data';
import { createEmptyWiggle } from '../wiggle-data';
type TextAttachment = (
'bottom-left' | 'bottom-center' | 'bottom-right' |
@@ -218,7 +219,7 @@ export namespace Text {
const color = createColors(locationIt, positionIt, theme.color);
const size = createSizes(locationIt, positionIt, theme.size);
const marker = props.instanceGranularity
const marker = resolveInstanceGranularity(props.instanceGranularity, groupCount, instanceCount)
? createMarkers(instanceCount, 'instance')
: createMarkers(instanceCount * groupCount, 'groupInstance');
const overpaint = createEmptyOverpaint();
@@ -226,6 +227,7 @@ export namespace Text {
const emissive = createEmptyEmissive();
const substance = createEmptySubstance();
const clipping = createEmptyClipping();
const wiggle = createEmptyWiggle();
const counts = { drawCount: text.charCount * 2 * 3, vertexCount: text.charCount * 4, groupCount, instanceCount };
@@ -253,6 +255,7 @@ export namespace Text {
...emissive,
...substance,
...clipping,
...wiggle,
...transform,
aTexCoord: text.tcoordBuffer,

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2019-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2019-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Cai Huiyu <szmun.caihy@gmail.com>
@@ -15,7 +15,7 @@ import { createMarkers } from '../marker-data';
import { GeometryUtils } from '../geometry';
import { Theme } from '../../../mol-theme/theme';
import { Color } from '../../../mol-util/color';
import { BaseGeometry } from '../base';
import { BaseGeometry, resolveInstanceGranularity } from '../base';
import { createEmptyOverpaint } from '../overpaint-data';
import { createEmptyTransparency } from '../transparency-data';
import { TextureMeshValues } from '../../../mol-gl/renderable/texture-mesh';
@@ -28,7 +28,9 @@ import { createEmptySubstance } from '../substance-data';
import { RenderableState } from '../../../mol-gl/renderable';
import { WebGLContext } from '../../../mol-gl/webgl/context';
import { createEmptyEmissive } from '../emissive-data';
import { getInteriorColor, getInteriorParam, getInteriorSubstance } from '../interior';
import { createEmptyWiggle } from '../wiggle-data';
import { createInteriorValues, getInteriorParam, updateInteriorValues } from '../interior';
import { getAnimationParam, createAnimationValues, updateAnimationValues } from '../animation';
export interface TextureMesh {
readonly kind: 'texture-mesh',
@@ -130,6 +132,7 @@ export namespace TextureMesh {
bumpFrequency: PD.Numeric(0, { min: 0, max: 10, step: 0.1 }, BaseGeometry.ShadingCategory),
bumpAmplitude: PD.Numeric(1, { min: 0, max: 5, step: 0.1 }, BaseGeometry.ShadingCategory),
interior: getInteriorParam(),
animation: getAnimationParam(),
};
export type Params = typeof Params
@@ -200,7 +203,7 @@ export namespace TextureMesh {
const positionIt = Utils.createPositionIterator(textureMesh, transform);
const color = createColors(locationIt, positionIt, theme.color);
const marker = props.instanceGranularity
const marker = resolveInstanceGranularity(props.instanceGranularity, groupCount, instanceCount)
? createMarkers(instanceCount, 'instance')
: createMarkers(instanceCount * groupCount, 'groupInstance');
const overpaint = createEmptyOverpaint();
@@ -208,6 +211,7 @@ export namespace TextureMesh {
const emissive = createEmptyEmissive();
const substance = createEmptySubstance();
const clipping = createEmptyClipping();
const wiggle = createEmptyWiggle();
const counts = { drawCount: textureMesh.vertexCount, vertexCount: textureMesh.vertexCount, groupCount, instanceCount };
@@ -234,6 +238,7 @@ export namespace TextureMesh {
...emissive,
...substance,
...clipping,
...wiggle,
...transform,
...BaseGeometry.createValues(props, counts),
@@ -246,10 +251,11 @@ export namespace TextureMesh {
dTransparentBackfaces: ValueCell.create(props.transparentBackfaces),
uBumpFrequency: ValueCell.create(props.bumpFrequency),
uBumpAmplitude: ValueCell.create(props.bumpAmplitude),
uInteriorColor: ValueCell.create(getInteriorColor(props.interior, Vec4())),
uInteriorSubstance: ValueCell.create(getInteriorSubstance(props.interior, Vec4())),
meta: ValueCell.create(textureMesh.meta),
...createInteriorValues(props.interior),
...createAnimationValues(props.animation),
};
}
@@ -270,8 +276,8 @@ export namespace TextureMesh {
ValueCell.updateIfChanged(values.dTransparentBackfaces, props.transparentBackfaces);
ValueCell.updateIfChanged(values.uBumpFrequency, props.bumpFrequency);
ValueCell.updateIfChanged(values.uBumpAmplitude, props.bumpAmplitude);
ValueCell.update(values.uInteriorColor, getInteriorColor(props.interior, values.uInteriorColor.ref.value));
ValueCell.update(values.uInteriorSubstance, getInteriorSubstance(props.interior, values.uInteriorSubstance.ref.value));
updateInteriorValues(values, props.interior);
updateAnimationValues(values, props.animation);
}
function updateBoundingSphere(values: TextureMeshValues, textureMesh: TextureMesh) {

View File

@@ -0,0 +1,79 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { ValueCell } from '../../mol-util/value-cell';
import { Vec2 } from '../../mol-math/linear-algebra';
import { TextureImage, createTextureImage } from '../../mol-gl/renderable/util';
export type WiggleType = 'instance' | 'groupInstance';
export type WiggleData = {
tWiggle: ValueCell<TextureImage<Uint8Array>>
uWiggleTexDim: ValueCell<Vec2>
dWiggle: ValueCell<boolean>,
wiggleAverage: ValueCell<number>,
dWiggleType: ValueCell<string>,
uWiggleStrength: ValueCell<number>,
}
export function applyWiggleValue(array: Uint8Array, start: number, end: number, value: number) {
for (let i = start; i < end; ++i) {
array[i] = value * 255;
}
return true;
}
export function getWiggleAverage(array: Uint8Array, count: number): number {
if (count === 0 || array.length < count) return 0;
let sum = 0;
for (let i = 0; i < count; ++i) {
sum += array[i];
}
return sum / (255 * count);
}
export function clearWiggle(array: Uint8Array, start: number, end: number) {
array.fill(0, start, end);
}
export function createWiggle(count: number, type: WiggleType, wiggleData?: WiggleData): WiggleData {
const wiggle = createTextureImage(Math.max(1, count), 1, Uint8Array, wiggleData && wiggleData.tWiggle.ref.value.array);
if (wiggleData) {
ValueCell.update(wiggleData.tWiggle, wiggle);
ValueCell.update(wiggleData.uWiggleTexDim, Vec2.create(wiggle.width, wiggle.height));
ValueCell.updateIfChanged(wiggleData.dWiggle, count > 0);
ValueCell.updateIfChanged(wiggleData.wiggleAverage, getWiggleAverage(wiggle.array, count));
ValueCell.updateIfChanged(wiggleData.dWiggleType, type);
return wiggleData;
} else {
return {
tWiggle: ValueCell.create(wiggle),
uWiggleTexDim: ValueCell.create(Vec2.create(wiggle.width, wiggle.height)),
dWiggle: ValueCell.create(count > 0),
wiggleAverage: ValueCell.create(0),
dWiggleType: ValueCell.create(type),
uWiggleStrength: ValueCell.create(1),
};
}
}
const emptyWiggleTexture = { array: new Uint8Array(1), width: 1, height: 1 };
export function createEmptyWiggle(wiggleData?: WiggleData): WiggleData {
if (wiggleData) {
ValueCell.update(wiggleData.tWiggle, emptyWiggleTexture);
ValueCell.update(wiggleData.uWiggleTexDim, Vec2.create(1, 1));
return wiggleData;
} else {
return {
tWiggle: ValueCell.create(emptyWiggleTexture),
uWiggleTexDim: ValueCell.create(Vec2.create(1, 1)),
dWiggle: ValueCell.create(false),
wiggleAverage: ValueCell.create(0),
dWiggleType: ValueCell.create('groupInstance'),
uWiggleStrength: ValueCell.create(1),
};
}
}

View File

@@ -52,7 +52,7 @@ describe('renderer', () => {
scene.add(points);
scene.commit();
expect(ctx.stats.resourceCounts.attribute).toBe(ctx.isWebGL2 ? 4 : 5);
expect(ctx.stats.resourceCounts.texture).toBe(10);
expect(ctx.stats.resourceCounts.texture).toBe(11);
expect(ctx.stats.resourceCounts.vertexArray).toBe(ctx.extensions.vertexArrayObject ? 5 : 0);
expect(ctx.stats.resourceCounts.program).toBe(5);
expect(ctx.stats.resourceCounts.shader).toBe(10);
@@ -89,7 +89,7 @@ describe('renderer', () => {
sceneDpoit.commit();
expect(ctx.stats.resourceCounts.attribute).toBe(ctx.isWebGL2 ? 12 : 15);
expect(ctx.stats.resourceCounts.texture).toBe(28);
expect(ctx.stats.resourceCounts.texture).toBe(31);
expect(ctx.stats.resourceCounts.vertexArray).toBe(ctx.extensions.vertexArrayObject ? 15 : 0);
expect(ctx.stats.resourceCounts.program).toBe(7);
expect(ctx.stats.resourceCounts.shader).toBe(14);

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2020-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2020-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -7,7 +7,7 @@
import { Renderable, RenderableState, createRenderable } from '../renderable';
import { WebGLContext } from '../webgl/context';
import { createGraphicsRenderItem, Transparency } from '../webgl/render-item';
import { GlobalUniformSchema, BaseSchema, AttributeSpec, Values, InternalSchema, SizeSchema, InternalValues, ElementsSpec, ValueSpec, DefineSpec, GlobalTextureSchema, UniformSpec, GlobalDefineValues, GlobalDefines, GlobalDefineSchema } from './schema';
import { GlobalUniformSchema, BaseSchema, AttributeSpec, Values, InternalSchema, SizeSchema, InternalValues, ElementsSpec, ValueSpec, DefineSpec, GlobalTextureSchema, UniformSpec, GlobalDefineValues, GlobalDefines, GlobalDefineSchema, InteriorSchema, AnimationSchema } from './schema';
import { CylindersShaderCode } from '../shader-code';
import { ValueCell } from '../../mol-util';
@@ -32,9 +32,10 @@ export const CylindersSchema = {
dSolidInterior: DefineSpec('boolean'),
uBumpFrequency: UniformSpec('f', 'material'),
uBumpAmplitude: UniformSpec('f', 'material'),
uInteriorColor: UniformSpec('v4'),
uInteriorSubstance: UniformSpec('v4'),
dDualColor: DefineSpec('boolean'),
...InteriorSchema,
...AnimationSchema,
};
export type CylindersSchema = typeof CylindersSchema
export type CylindersValues = Values<CylindersSchema>

View File

@@ -7,7 +7,7 @@
import { Renderable, RenderableState, createRenderable } from '../renderable';
import { WebGLContext } from '../webgl/context';
import { createGraphicsRenderItem, Transparency } from '../webgl/render-item';
import { GlobalUniformSchema, BaseSchema, AttributeSpec, DefineSpec, Values, InternalSchema, SizeSchema, ElementsSpec, InternalValues, GlobalTextureSchema, UniformSpec, GlobalDefineValues, GlobalDefines, GlobalDefineSchema, ValueSpec } from './schema';
import { GlobalUniformSchema, BaseSchema, AttributeSpec, DefineSpec, Values, InternalSchema, SizeSchema, ElementsSpec, InternalValues, GlobalTextureSchema, UniformSpec, GlobalDefineValues, GlobalDefines, GlobalDefineSchema, ValueSpec, AnimationSchema } from './schema';
import { ValueCell } from '../../mol-util';
import { LinesShaderCode } from '../shader-code';
@@ -24,6 +24,8 @@ export const LinesSchema = {
dFlipSided: DefineSpec('boolean'),
stripCount: ValueSpec('number'),
stripOffsets: ValueSpec('uint32'),
...AnimationSchema,
};
export type LinesSchema = typeof LinesSchema
export type LinesValues = Values<LinesSchema>

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -7,7 +7,7 @@
import { Renderable, RenderableState, createRenderable } from '../renderable';
import { WebGLContext } from '../webgl/context';
import { createGraphicsRenderItem, Transparency } from '../webgl/render-item';
import { GlobalUniformSchema, BaseSchema, AttributeSpec, ElementsSpec, DefineSpec, Values, InternalSchema, InternalValues, GlobalTextureSchema, ValueSpec, UniformSpec, GlobalDefineSchema, GlobalDefineValues, GlobalDefines } from './schema';
import { GlobalUniformSchema, BaseSchema, AttributeSpec, ElementsSpec, DefineSpec, Values, InternalSchema, InternalValues, GlobalTextureSchema, ValueSpec, UniformSpec, GlobalDefineSchema, GlobalDefineValues, GlobalDefines, InteriorSchema, AnimationSchema } from './schema';
import { MeshShaderCode } from '../shader-code';
import { ValueCell } from '../../mol-util';
@@ -27,9 +27,10 @@ export const MeshSchema = {
dTransparentBackfaces: DefineSpec('string', ['off', 'on', 'opaque']),
uBumpFrequency: UniformSpec('f', 'material'),
uBumpAmplitude: UniformSpec('f', 'material'),
uInteriorColor: UniformSpec('v4'),
uInteriorSubstance: UniformSpec('v4'),
meta: ValueSpec('unknown')
meta: ValueSpec('unknown'),
...InteriorSchema,
...AnimationSchema,
} as const;
export type MeshSchema = typeof MeshSchema
export type MeshValues = Values<MeshSchema>

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -7,7 +7,7 @@
import { Renderable, RenderableState, createRenderable } from '../renderable';
import { WebGLContext } from '../webgl/context';
import { createGraphicsRenderItem, Transparency } from '../webgl/render-item';
import { GlobalUniformSchema, BaseSchema, AttributeSpec, DefineSpec, Values, InternalSchema, SizeSchema, InternalValues, GlobalTextureSchema, GlobalDefineValues, GlobalDefines, GlobalDefineSchema } from './schema';
import { GlobalUniformSchema, BaseSchema, AttributeSpec, DefineSpec, Values, InternalSchema, SizeSchema, InternalValues, GlobalTextureSchema, GlobalDefineValues, GlobalDefines, GlobalDefineSchema, AnimationSchema } from './schema';
import { PointsShaderCode } from '../shader-code';
import { ValueCell } from '../../mol-util';
@@ -18,6 +18,8 @@ export const PointsSchema = {
aPosition: AttributeSpec('float32', 3, 0),
dPointSizeAttenuation: DefineSpec('boolean'),
dPointStyle: DefineSpec('string', ['square', 'circle', 'fuzzy']),
...AnimationSchema,
};
export type PointsSchema = typeof PointsSchema
export type PointsValues = Values<PointsSchema>

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Gianluca Tomasello <giagitom@gmail.com>
@@ -179,6 +179,9 @@ export const GlobalUniformSchema = {
uMarkingDepthTest: UniformSpec('b'),
uMarkingType: UniformSpec('i'),
uPickType: UniformSpec('i'),
uTime: UniformSpec('f'),
uEnableAnimation: UniformSpec('b'),
} as const;
export type GlobalUniformSchema = typeof GlobalUniformSchema
export type GlobalUniformValues = Values<GlobalUniformSchema>
@@ -315,6 +318,17 @@ export const ClippingSchema = {
export type ClippingSchema = typeof ClippingSchema
export type ClippingValues = Values<ClippingSchema>
export const WiggleSchema = {
uWiggleTexDim: UniformSpec('v2'),
tWiggle: TextureSpec('image-uint8', 'alpha', 'ubyte', 'nearest'),
dWiggle: DefineSpec('boolean'),
wiggleAverage: ValueSpec('number'),
dWiggleType: DefineSpec('string', ['instance', 'groupInstance']),
uWiggleStrength: UniformSpec('f', 'material'),
} as const;
export type WiggleSchema = typeof WiggleSchema
export type WiggleValues = Values<WiggleSchema>
export const BaseSchema = {
dGeometryType: DefineSpec('string', ['cylinders', 'directVolume', 'image', 'lines', 'mesh', 'points', 'spheres', 'text', 'textureMesh']),
@@ -325,6 +339,7 @@ export const BaseSchema = {
...EmissiveSchema,
...SubstanceSchema,
...ClippingSchema,
...WiggleSchema,
dClipObjectCount: DefineSpec('number'),
dClipVariant: DefineSpec('string', ['instance', 'pixel']),
@@ -386,3 +401,24 @@ export const BaseSchema = {
} as const;
export type BaseSchema = typeof BaseSchema
export type BaseValues = Values<BaseSchema>
//
export const InteriorSchema = {
uInteriorColor: UniformSpec('v4'),
uInteriorSubstance: UniformSpec('v4'),
} as const;
export type InteriorSchema = typeof InteriorSchema
export type InteriorValues = Values<InteriorSchema>
export const AnimationSchema = {
uWiggleSpeed: UniformSpec('f', 'material'),
uWiggleAmplitude: UniformSpec('f', 'material'),
uWiggleFrequency: UniformSpec('f', 'material'),
uWiggleMode: UniformSpec('i', 'material'),
uTumbleSpeed: UniformSpec('f', 'material'),
uTumbleAmplitude: UniformSpec('f', 'material'),
uTumbleFrequency: UniformSpec('f', 'material'),
} as const;
export type AnimationSchema = typeof AnimationSchema
export type AnimationValues = Values<AnimationSchema>

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2019-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2019-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -7,7 +7,7 @@
import { Renderable, RenderableState, createRenderable } from '../renderable';
import { WebGLContext } from '../webgl/context';
import { createGraphicsRenderItem, Transparency } from '../webgl/render-item';
import { GlobalUniformSchema, BaseSchema, Values, InternalSchema, SizeSchema, InternalValues, ValueSpec, DefineSpec, GlobalTextureSchema, UniformSpec, TextureSpec, GlobalDefineValues, GlobalDefines, GlobalDefineSchema } from './schema';
import { GlobalUniformSchema, BaseSchema, Values, InternalSchema, SizeSchema, InternalValues, ValueSpec, DefineSpec, GlobalTextureSchema, UniformSpec, TextureSpec, GlobalDefineValues, GlobalDefines, GlobalDefineSchema, InteriorSchema, AnimationSchema } from './schema';
import { SpheresShaderCode } from '../shader-code';
import { ValueCell } from '../../mol-util';
@@ -30,12 +30,13 @@ export const SpheresSchema = {
uAlphaThickness: UniformSpec('f'),
uBumpFrequency: UniformSpec('f', 'material'),
uBumpAmplitude: UniformSpec('f', 'material'),
uInteriorColor: UniformSpec('v4'),
uInteriorSubstance: UniformSpec('v4'),
lodLevels: ValueSpec('unknown'),
centerBuffer: ValueSpec('float32'),
groupBuffer: ValueSpec('float32'),
...InteriorSchema,
...AnimationSchema,
};
export type SpheresSchema = typeof SpheresSchema
export type SpheresValues = Values<SpheresSchema>

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2019-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2019-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -7,7 +7,7 @@
import { Renderable, RenderableState, createRenderable } from '../renderable';
import { WebGLContext } from '../webgl/context';
import { createGraphicsRenderItem, Transparency } from '../webgl/render-item';
import { GlobalUniformSchema, BaseSchema, DefineSpec, Values, InternalSchema, InternalValues, UniformSpec, TextureSpec, GlobalTextureSchema, ValueSpec, GlobalDefineValues, GlobalDefines, GlobalDefineSchema } from './schema';
import { GlobalUniformSchema, BaseSchema, DefineSpec, Values, InternalSchema, InternalValues, UniformSpec, TextureSpec, GlobalTextureSchema, ValueSpec, GlobalDefineValues, GlobalDefines, GlobalDefineSchema, InteriorSchema, AnimationSchema } from './schema';
import { MeshShaderCode } from '../shader-code';
import { ValueCell } from '../../mol-util';
@@ -27,9 +27,10 @@ export const TextureMeshSchema = {
dTransparentBackfaces: DefineSpec('string', ['off', 'on', 'opaque']),
uBumpFrequency: UniformSpec('f', 'material'),
uBumpAmplitude: UniformSpec('f', 'material'),
uInteriorColor: UniformSpec('v4'),
uInteriorSubstance: UniformSpec('v4'),
meta: ValueSpec('unknown')
meta: ValueSpec('unknown'),
...InteriorSchema,
...AnimationSchema,
};
export type TextureMeshSchema = typeof TextureMeshSchema
export type TextureMeshValues = Values<TextureMeshSchema>

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Gianluca Tomasello <giagitom@gmail.com>
@@ -63,6 +63,7 @@ interface Renderer {
clear: (toBackgroundColor: boolean, ignoreTransparentBackground?: boolean, forceToTransparency?: boolean) => void
clearDepth: (packed?: boolean) => void
update: (camera: ICamera, scene: Scene) => void
setTime: (time: number) => void
renderPick: (group: Scene.Group, camera: ICamera, variant: 'pick' | 'depth', pickType: PickType) => void
renderDepth: (group: Scene.Group, camera: ICamera) => void
@@ -121,6 +122,8 @@ export const RendererParams = {
}] }),
ambientColor: PD.Color(Color.fromNormalizedRgb(1.0, 1.0, 1.0)),
ambientIntensity: PD.Numeric(0.4, { min: 0.0, max: 2.0, step: 0.01 }),
enableAnimation: PD.Boolean(true, { description: 'Enable time-based animations.' }),
};
export type RendererProps = PD.Values<typeof RendererParams>
@@ -277,6 +280,9 @@ namespace Renderer {
uXrayEdgeFalloff: ValueCell.create(p.xrayEdgeFalloff),
uCelSteps: ValueCell.create(p.celSteps),
uExposure: ValueCell.create(p.exposure),
uTime: ValueCell.create(0),
uEnableAnimation: ValueCell.create(p.enableAnimation),
};
const globalUniformList = Object.entries(globalUniforms);
@@ -829,6 +835,9 @@ namespace Renderer {
renderWboitTransparent,
renderDpoitTransparent,
setTime: (time: number) => {
ValueCell.updateIfChanged(globalUniforms.uTime, time);
},
setProps: (props: Partial<RendererProps>) => {
if (props.backgroundColor !== undefined && props.backgroundColor !== p.backgroundColor) {
p.backgroundColor = props.backgroundColor;
@@ -904,6 +913,11 @@ namespace Renderer {
Vec3.scale(ambientColor, Color.toArrayNormalized(p.ambientColor, ambientColor, 0), p.ambientIntensity);
ValueCell.update(globalUniforms.uAmbientColor, ambientColor);
}
if (props.enableAnimation !== undefined && props.enableAnimation !== p.enableAnimation) {
p.enableAnimation = props.enableAnimation;
ValueCell.update(globalUniforms.uEnableAnimation, p.enableAnimation);
}
},
setViewport: (x: number, y: number, width: number, height: number) => {
state.viewport(x, y, width, height);

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author David Sehnal <david.sehnal@gmail.com>
@@ -92,12 +92,16 @@ interface Scene extends Object3D {
readonly markerAverage: number
/** Emissive average of primitive renderables */
readonly emissiveAverage: number
/** Wiggle average of primitive renderables */
readonly wiggleAverage: number
/** Opacity average of primitive renderables */
readonly opacityAverage: number
/** Transparency minimum, excluding fully opaque, of primitive renderables */
readonly transparencyMin: number
/** Is `true` if any primitive renderable (possibly) has any opaque part */
readonly hasOpaque: boolean
/** Is `true` if any primitive renderable has animation enabled */
readonly hasAnimation: boolean
}
namespace Scene {
@@ -119,15 +123,19 @@ namespace Scene {
let markerAverageDirty = true;
let emissiveAverageDirty = true;
let wiggleAverageDirty = true;
let opacityAverageDirty = true;
let transparencyMinDirty = true;
let hasOpaqueDirty = true;
let hasAnimationDirty = true;
let markerAverage = 0;
let emissiveAverage = 0;
let wiggleAverage = 0;
let opacityAverage = 0;
let transparencyMin = 0;
let hasOpaque = false;
let hasAnimation = false;
const object3d = Object3D.create();
const { view, position, direction, up } = object3d;
@@ -185,9 +193,11 @@ namespace Scene {
renderables.sort(renderableSort);
markerAverageDirty = true;
emissiveAverageDirty = true;
wiggleAverageDirty = true;
opacityAverageDirty = true;
transparencyMinDirty = true;
hasOpaqueDirty = true;
hasAnimationDirty = true;
return true;
}
@@ -211,9 +221,11 @@ namespace Scene {
boundingSphereVisibleDirty = true;
markerAverageDirty = true;
emissiveAverageDirty = true;
wiggleAverageDirty = true;
opacityAverageDirty = true;
transparencyMinDirty = true;
hasOpaqueDirty = true;
hasAnimationDirty = true;
visibleHash = newVisibleHash;
return true;
} else {
@@ -245,6 +257,18 @@ namespace Scene {
return count > 0 ? emissiveAverage / count : 0;
}
function calculateWiggleAverage() {
if (primitives.length === 0) return 0;
let count = 0;
let wiggleAverage = 0;
for (let i = 0, il = primitives.length; i < il; ++i) {
if (!primitives[i].state.visible) continue;
wiggleAverage += primitives[i].values.wiggleAverage.ref.value;
count += 1;
}
return count > 0 ? wiggleAverage / count : 0;
}
function calculateOpacityAverage() {
if (primitives.length === 0) return 0;
let count = 0;
@@ -301,6 +325,22 @@ namespace Scene {
return false;
}
function calculateHasAnimation() {
for (let i = 0, il = primitives.length; i < il; ++i) {
const p = primitives[i];
if (!p.state.visible) continue;
if ((p.values.uWiggleAmplitude?.ref.value > 0 || p.values.wiggleAverage.ref.value > 0) &&
p.values.uWiggleSpeed?.ref.value > 0 &&
p.values.uWiggleFrequency?.ref.value > 0) return true;
if (p.values.uTumbleAmplitude?.ref.value > 0 &&
p.values.uTumbleSpeed?.ref.value > 0 &&
p.values.uTumbleFrequency?.ref.value > 0) return true;
}
return false;
}
return {
view, position, direction, up,
@@ -341,9 +381,11 @@ namespace Scene {
}
markerAverageDirty = true;
emissiveAverageDirty = true;
wiggleAverageDirty = true;
opacityAverageDirty = true;
transparencyMinDirty = true;
hasOpaqueDirty = true;
hasAnimationDirty = true;
},
add: (o: GraphicsRenderObject) => commitQueue.add(o),
remove: (o: GraphicsRenderObject) => commitQueue.remove(o),
@@ -401,6 +443,13 @@ namespace Scene {
}
return emissiveAverage;
},
get wiggleAverage() {
if (wiggleAverageDirty) {
wiggleAverage = calculateWiggleAverage();
wiggleAverageDirty = false;
}
return wiggleAverage;
},
get opacityAverage() {
if (opacityAverageDirty) {
opacityAverage = calculateOpacityAverage();
@@ -422,6 +471,13 @@ namespace Scene {
}
return hasOpaque;
},
get hasAnimation() {
if (hasAnimationDirty) {
hasAnimation = calculateHasAnimation();
hasAnimationDirty = false;
}
return hasAnimation;
},
};
}
}

View File

@@ -62,6 +62,7 @@ import { clip_instance } from './shader/chunks/clip-instance.glsl';
import { clip_pixel } from './shader/chunks/clip-pixel.glsl';
import { color_frag_params } from './shader/chunks/color-frag-params.glsl';
import { color_vert_params } from './shader/chunks/color-vert-params.glsl';
import { common_animation } from './shader/chunks/common-animation.glsl';
import { common_clip } from './shader/chunks/common-clip.glsl';
import { common_frag_params } from './shader/chunks/common-frag-params.glsl';
import { common_vert_params } from './shader/chunks/common-vert-params.glsl';
@@ -97,6 +98,7 @@ const ShaderChunks: { [k: string]: string } = {
clip_pixel,
color_frag_params,
color_vert_params,
common_animation,
common_clip,
common_frag_params,
common_vert_params,

View File

@@ -78,7 +78,7 @@ export const apply_light_color = `
}
#pragma unroll_loop_end
outgoingLight += physicalMaterial.diffuseColor * luminance(uAmbientColor);
outgoingLight += physicalMaterial.diffuseColor * uAmbientColor;
#else
ReflectedLight reflectedLight = ReflectedLight(vec3(0.0), vec3(0.0), vec3(0.0), vec3(0.0));

View File

@@ -1,11 +1,19 @@
export const assign_position = `
mat4 model = uModel * aTransform;
#ifdef dGeometryType_image
mat4 transform = aTransform;
#else
mat4 transform = applyTumble(aTransform, aInstance, float(uObjectId));
#endif
mat4 model = uModel * transform;
mat4 modelView = uView * model;
#ifdef dGeometryType_textureMesh
vec3 position = readFromTexture(tPosition, vertexId, uGeoTexDim).xyz;
#else
vec3 position = aPosition;
#endif
#ifndef dGeometryType_image
position = applyWiggle(position, group, aInstance);
#endif
vec4 position4 = vec4(position, 1.0);
// for accessing tColorGrid in vert shader and for clipping in frag shader
vModelPosition = (model * position4).xyz;

View File

@@ -0,0 +1,102 @@
/**
* Copyright (c) 2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
export const common_animation = `
uniform float uWiggleSpeed;
uniform float uWiggleAmplitude;
uniform float uWiggleFrequency;
uniform int uWiggleMode;
uniform float uTumbleSpeed;
uniform float uTumbleAmplitude;
uniform float uTumbleFrequency;
#ifdef dWiggle
uniform vec2 uWiggleTexDim;
uniform sampler2D tWiggle;
uniform float uWiggleStrength;
#endif
vec3 applyWiggle(vec3 pos, float groupId, float instanceId) {
if (!uEnableAnimation) return pos;
float amplitude = uWiggleAmplitude;
#ifdef dWiggle
#if defined(dWiggleType_instance)
amplitude += readFromTexture(tWiggle, instanceId, uWiggleTexDim).a * uWiggleStrength;
#elif defined(dWiggleType_groupInstance)
amplitude += readFromTexture(tWiggle, instanceId * float(uGroupCount) + groupId, uWiggleTexDim).a * uWiggleStrength;
#endif
#endif
if (amplitude > 0.0 && uWiggleSpeed > 0.0 && uWiggleFrequency > 0.0) {
float t = uTime * uWiggleSpeed;
vec3 s;
if (uWiggleMode == 0) {
// Position mode: spatial position correlates nearby atoms
s = pos;
} else {
// Group mode: per-group independent noise
// Hash groupId into a well-distributed 3D seed to avoid repetition
s = vec3(
fract(sin(groupId * 127.1) * 43758.5453) * 1000.0,
fract(sin(groupId * 269.5) * 21639.7182) * 1000.0,
fract(sin(groupId * 419.2) * 32517.3926) * 1000.0
);
}
s *= uWiggleFrequency;
pos.x += (fbm(vec3(s.x, s.y + t, s.z)) / 0.4375 - 1.0) * amplitude;
pos.y += (fbm(vec3(s.x + 37.0, s.y, s.z + t)) / 0.4375 - 1.0) * amplitude;
pos.z += (fbm(vec3(s.x + t, s.y + 73.0, s.z)) / 0.4375 - 1.0) * amplitude;
}
return pos;
}
mat4 applyTumble(mat4 transform, float instanceIndex, float objectId) {
if (!uEnableAnimation) return transform;
if (uTumbleAmplitude > 0.0 && uTumbleSpeed > 0.0 && uTumbleFrequency > 0.0) {
// Scale amplitude inversely with bounding-sphere radius (Stokes-Einstein: D ~ 1/r)
float amplitude = uTumbleAmplitude / max(uInvariantBoundingSphere.w, 1.0);
float t = uTime * uTumbleSpeed;
float seed = (instanceIndex * 127.1 + objectId * 311.7) * uTumbleFrequency;
// Per-instance rotation angles from layered noise (Brownian-like)
float angleX = (fbm(vec3(seed, t, 0.0)) / 0.4375 - 1.0) * amplitude;
float angleY = (fbm(vec3(seed, 0.0, t)) / 0.4375 - 1.0) * amplitude;
float angleZ = (fbm(vec3(0.0, seed, t)) / 0.4375 - 1.0) * amplitude;
float cx = cos(angleX); float sx = sin(angleX);
float cy = cos(angleY); float sy = sin(angleY);
float cz = cos(angleZ); float sz = sin(angleZ);
// Combined rotation matrix (Rz * Ry * Rx)
mat3 rot = mat3(
cy * cz, cx * sz + sx * sy * cz, sx * sz - cx * sy * cz,
-cy * sz, cx * cz - sx * sy * sz, sx * cz + cx * sy * sz,
sy, -sx * cy, cx * cy
);
// Per-instance translation offset from layered noise (Brownian-like)
vec3 offset = vec3(
(fbm(vec3(seed + 31.7, t, 0.0)) / 0.4375 - 1.0),
(fbm(vec3(seed + 31.7, 0.0, t)) / 0.4375 - 1.0),
(fbm(vec3(0.0, seed + 31.7, t)) / 0.4375 - 1.0)
) * amplitude;
// Bounding-sphere center transformed by the linear part only (no translation)
vec3 localCenter = mat3(transform) * uInvariantBoundingSphere.xyz;
// Rotate basis vectors
mat4 result = transform;
result[0].xyz = rot * transform[0].xyz;
result[1].xyz = rot * transform[1].xyz;
result[2].xyz = rot * transform[2].xyz;
// Adjust translation so rotation pivots around the transformed center
result[3].xyz = transform[3].xyz + localCenter - rot * localCenter + offset;
return result;
}
return transform;
}
`;

View File

@@ -121,34 +121,6 @@ vec3 perturbNormal(in vec3 position, in vec3 normal, in float height, in float s
return normalize(abs(det) * normal - scale * surfGrad);
}
float hash(in float h) {
return fract(sin(h) * 43758.5453123);
}
float noise(in vec3 x) {
vec3 p = floor(x);
vec3 f = fract(x);
f = f * f * (3.0 - 2.0 * f);
float n = p.x + p.y * 157.0 + 113.0 * p.z;
return mix(
mix(mix(hash(n + 0.0), hash(n + 1.0), f.x),
mix(hash(n + 157.0), hash(n + 158.0), f.x), f.y),
mix(mix(hash(n + 113.0), hash(n + 114.0), f.x),
mix(hash(n + 270.0), hash(n + 271.0), f.x), f.y), f.z);
}
float fbm(in vec3 p) {
float f = 0.0;
f += 0.5 * noise(p);
p *= 2.01;
f += 0.25 * noise(p);
p *= 2.02;
f += 0.125 * noise(p);
return f;
}
#ifdef dXrayShaded
float calcXrayShadedAlpha(in float alpha, const in vec3 normal) {
#if defined(dXrayShaded_on)

View File

@@ -12,6 +12,8 @@ uniform vec4 uLod;
uniform bool uDoubleSided;
uniform int uPickType;
uniform float uTime;
uniform bool uEnableAnimation;
#if dClipObjectCount != 0
uniform int uClipObjectType[dClipObjectCount];

View File

@@ -279,4 +279,32 @@ mat3 adjoint(const in mat4 m) {
#define isNaN isnan
#define isInf isinf
#endif
float hash(in float h) {
return fract(sin(h) * 43758.5453123);
}
float noise(in vec3 x) {
vec3 p = floor(x);
vec3 f = fract(x);
f = f * f * (3.0 - 2.0 * f);
float n = p.x + p.y * 157.0 + 113.0 * p.z;
return mix(
mix(mix(hash(n + 0.0), hash(n + 1.0), f.x),
mix(hash(n + 157.0), hash(n + 158.0), f.x), f.y),
mix(mix(hash(n + 113.0), hash(n + 114.0), f.x),
mix(hash(n + 270.0), hash(n + 271.0), f.x), f.y), f.z);
}
float fbm(in vec3 p) {
float f = 0.0;
f += 0.5 * noise(p);
p *= 2.01;
f += 0.25 * noise(p);
p *= 2.02;
f += 0.125 * noise(p);
return f;
}
`;

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2020-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2020-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -14,6 +14,7 @@ precision highp int;
#include color_vert_params
#include size_vert_params
#include common_clip
#include common_animation
uniform mat4 uModelView;
@@ -46,11 +47,14 @@ void main() {
#include assign_clipping_varying
#include assign_size
mat4 modelTransform = uModel * aTransform;
mat4 transform = applyTumble(aTransform, aInstance, float(uObjectId));
vec3 wigStart = applyWiggle(aStart, aGroup, aInstance);
vec3 wigEnd = applyWiggle(aEnd, aGroup, aInstance);
mat4 modelTransform = uModel * transform;
vTransform = modelTransform;
vStart = (modelTransform * vec4(aStart, 1.0)).xyz;
vEnd = (modelTransform * vec4(aEnd, 1.0)).xyz;
vStart = (modelTransform * vec4(wigStart, 1.0)).xyz;
vEnd = (modelTransform * vec4(wigEnd, 1.0)).xyz;
vSize = size * aScale * uModelScale;
vCap = aCap;

View File

@@ -58,6 +58,7 @@ uniform sampler2D tMarker;
varying vec2 vUv;
varying float vInstance;
varying vec3 vPosition;
#ifdef dUsePalette
uniform sampler2D tPalette;
@@ -138,7 +139,7 @@ uniform float uIsoLevel;
#endif
void main() {
if (uTrimType != 0 && getSignedDistance(vModelPosition, uTrimType, uTrimCenter, uTrimRotation, uTrimScale, uTrimTransform) > 0.0) discard;
if (uTrimType != 0 && getSignedDistance(vPosition, uTrimType, uTrimCenter, uTrimRotation, uTrimScale, uTrimTransform) > 0.0) discard;
#include fade_lod
#include clip_pixel

View File

@@ -17,6 +17,7 @@ attribute float aInstance;
varying vec2 vUv;
varying float vInstance;
varying vec3 vPosition;
void main() {
int vertexId = VertexID;
@@ -25,5 +26,6 @@ void main() {
vUv = aUv;
vInstance = aInstance;
vPosition = aPosition;
}
`;

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*
@@ -16,6 +16,7 @@ precision highp int;
#include color_vert_params
#include size_vert_params
#include common_clip
#include common_animation
uniform float uPixelRatio;
uniform vec4 uViewport;
@@ -48,18 +49,20 @@ void main(){
#include assign_clipping_varying
#include assign_size
mat4 modelView = uView * uModel * aTransform;
mat4 transform = applyTumble(aTransform, aInstance, float(uObjectId));
vec3 wigStart = applyWiggle(aStart, group, aInstance);
vec3 wigEnd = applyWiggle(aEnd, group, aInstance);
mat4 modelView = uView * uModel * transform;
// camera space
vec4 start = modelView * vec4(aStart, 1.0);
vec4 end = modelView * vec4(aEnd, 1.0);
vec4 start = modelView * vec4(wigStart, 1.0);
vec4 end = modelView * vec4(wigEnd, 1.0);
// assign position
vec4 position4 = vec4((aMapping.y < 0.5) ? aStart : aEnd, 1.0);
vec4 mvPosition = modelView * position4;
vViewPosition = mvPosition.xyz;
vec4 position4 = vec4((aMapping.y < 0.5) ? wigStart : wigEnd, 1.0);
vViewPosition = (aMapping.y < 0.5) ? start.xyz : end.xyz;
vModelPosition = (uModel * aTransform * position4).xyz; // for clipping in frag shader
vModelPosition = (uModel * transform * position4).xyz; // for clipping in frag shader
// special case for perspective projection, and segments that terminate either in, or behind, the camera plane
// clearly the gpu firmware has a way of addressing this issue when projecting into ndc space

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -14,6 +14,7 @@ precision highp sampler2D;
#include common_vert_params
#include color_vert_params
#include common_clip
#include common_animation
#include texture3d_from_2d_linear
#ifdef dGeometryType_textureMesh

View File

@@ -1,5 +1,5 @@
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
* Copyright (c) 2018-2026 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -14,6 +14,7 @@ precision highp int;
#include color_vert_params
#include size_vert_params
#include common_clip
#include common_animation
uniform float uPixelRatio;
uniform vec4 uViewport;

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