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174 Commits

Author SHA1 Message Date
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
202 changed files with 7514 additions and 3589 deletions

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@@ -4,6 +4,62 @@ 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
- 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
## [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

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@@ -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

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@@ -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 +124,8 @@
"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>"
],
"license": "MIT",
"devDependencies": {
@@ -135,51 +136,48 @@
"@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",

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@@ -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,
}
},
};

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@@ -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()

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@@ -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';

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@@ -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>}
</>;

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@@ -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

@@ -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 David Sehnal <david.sehnal@gmail.com>
* @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -9,6 +9,7 @@
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';
@@ -32,6 +33,7 @@ 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),

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/');

View File

@@ -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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/**
* 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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/**
* 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);
}

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/**
* 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 +1,119 @@
/**
* 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;

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>
*/
@@ -14,6 +14,7 @@ precision highp int;
#include color_vert_params
#include size_vert_params
#include common_clip
#include common_animation
uniform mat4 uModelView;
uniform mat4 uInvProjection;
@@ -68,7 +69,7 @@ const mat4 D = mat4(
* "GPU-Based Ray-Casting of Quadratic Surfaces" http://dl.acm.org/citation.cfm?id=2386396
* by Christian Sigg, Tim Weyrich, Mario Botsch, Markus Gross.
*/
void quadraticProjection(const in vec3 position, const in float radius, const in vec2 mapping) {
void quadraticProjection(const in vec3 position, const in float radius, const in vec2 mapping, const in mat4 transform) {
vec2 xbc, ybc;
mat4 T = mat4(
@@ -78,7 +79,7 @@ void quadraticProjection(const in vec3 position, const in float radius, const in
position.x, position.y, position.z, 1.0
);
mat4 R = transpose4(uProjection * uModelView * aTransform * T);
mat4 R = transpose4(uProjection * uModelView * transform * T);
float A = dot(R[3], D * R[3]);
float B = -2.0 * dot(R[0], D * R[3]);
float C = dot(R[0], D * R[0]);
@@ -119,6 +120,9 @@ void main(void){
vec3 position = positionGroup.rgb;
float group = positionGroup.a;
position = applyWiggle(position, group, aInstance);
mat4 transform = applyTumble(aTransform, aInstance, float(uObjectId));
#include assign_color_varying
#include assign_marker_varying
#include assign_clipping_varying
@@ -127,7 +131,7 @@ void main(void){
vRadius = size * uModelScale;
vec4 position4 = vec4(position, 1.0);
vModelPosition = (uModel * aTransform * position4).xyz; // for clipping in frag shader
vModelPosition = (uModel * transform * position4).xyz; // for clipping in frag shader
float d;
if (uLod.w != 0.0 && (uLod.x != 0.0 || uLod.y != 0.0)) {
@@ -143,7 +147,7 @@ void main(void){
}
}
vec4 mvPosition = uModelView * aTransform * position4;
vec4 mvPosition = uModelView * transform * position4;
#ifdef dApproximate
vec4 mvCorner = vec4(mvPosition.xyz, 1.0);
@@ -156,7 +160,7 @@ void main(void){
gl_Position = uProjection * mvCorner;
} else if (uIsAsymmetricProjection) {
gl_Position = uProjection * vec4(mvPosition.xyz, 1.0);
quadraticProjection(position, vRadius / uModelScale, mapping);
quadraticProjection(position, vRadius / uModelScale, mapping, transform);
} else {
gl_Position = uProjection * vec4(mvPosition.xyz, 1.0);
sphereProjection(mvPosition.xyz, vRadius, mapping);

View File

@@ -104,7 +104,7 @@ export interface COMPAT_vertex_array_object {
bindVertexArray(arrayObject: WebGLVertexArrayObject | null): void;
createVertexArray(): WebGLVertexArrayObject | null;
deleteVertexArray(arrayObject: WebGLVertexArrayObject): void;
isVertexArray(value: any): value is WebGLVertexArrayObject;
isVertexArray(value: any): boolean
}
export function getVertexArrayObject(gl: GLRenderingContext): COMPAT_vertex_array_object | null {
@@ -484,7 +484,7 @@ export interface COMPAT_disjoint_timer_query {
/** Records the current time into the corresponding query object. */
queryCounter: (query: WebGLQuery, target: number) => void
/** Returns information about a query target. */
getQuery: (target: number, pname: number) => WebGLQuery | number
getQuery: (target: number, pname: number) => WebGLQuery | null
/** Return the state of a query object. */
getQueryParameter: (query: WebGLQuery, pname: number) => number | boolean
}

View File

@@ -23,10 +23,12 @@ export function uint8ToString(array: Uint8Array) {
if (array.length > ChunkSize) {
const c = [];
for (let i = 0; i < array.length; i += ChunkSize) {
// @ts-ignore
c.push(String.fromCharCode.apply(null, array.subarray(i, i + ChunkSize)));
}
return c.join('');
} else {
// @ts-ignore
return String.fromCharCode.apply(null, array);
}
}

View File

@@ -1,5 +1,5 @@
/**
* 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>
*/
@@ -18,7 +18,7 @@ export async function readCcp4Header(file: FileHandle): Promise<{ header: Ccp4He
// 53 MAP Character string 'MAP ' to identify file type
const MAP = String.fromCharCode(
buffer.readUInt8(52 * 4), buffer.readUInt8(52 * 4 + 1),
buffer.readUInt8(52 * 4 + 2), buffer.readUInt8(52 * 4 + 3)
buffer.readUInt8(52 * 4 + 2), buffer.readUInt8(52 * 4 + 3) || 32 // null as space
);
if (MAP !== 'MAP ') {
throw new Error('ccp4 format error, missing "MAP " string');

View File

@@ -1,7 +1,7 @@
/**
* Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.410, IHM 1.28, MA 1.4.9.
* Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.414, IHM 1.28, MA 1.4.9.
*
* @author molstar/ciftools package
*/

View File

@@ -1,7 +1,7 @@
/**
* Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.410, IHM 1.28, MA 1.4.9.
* Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.414, IHM 1.28, MA 1.4.9.
*
* @author molstar/ciftools package
*/

View File

@@ -1,7 +1,7 @@
/**
* Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.410, IHM 1.28, MA 1.4.9.
* Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.414, IHM 1.28, MA 1.4.9.
*
* @author molstar/ciftools package
*/
@@ -2198,7 +2198,7 @@ export const mmCIF_Schema = {
* The value of occupancy flag indicates whether the residue
* is unobserved (= 1) or the coordinates have an occupancy of zero (=0)
*/
occupancy_flag: Aliased<'1' | '0'>(int),
occupancy_flag: Aliased<1 | 0>(int),
/**
* Part of the identifier for the unobserved or zero occupancy residue.
*
@@ -3178,7 +3178,7 @@ export const mmCIF_Schema = {
* The denominator used while calculating the sequence identity provided in
* _ihm_starting_comparative_models.template_sequence_identity.
*/
template_sequence_identity_denominator: Aliased<'1' | '2' | '3' | '4' | '5'>(int),
template_sequence_identity_denominator: Aliased<1 | 2 | 3 | 4 | 5>(int),
/**
* The dataset list id corresponding to the template used to obtain the comparative model.
* This data item is a pointer to _ihm_dataset_list.id in the IHM_DATASET_LIST category.

View File

@@ -9,6 +9,7 @@ import { Dsn6File, Dsn6Header } from './schema';
import { ReaderResult as Result } from '../result';
import { FileHandle } from '../../common/file-handle';
import { SimpleBuffer } from '../../../mol-io/common/simple-buffer';
import { uint8ToString } from '../../common/binary';
export const dsn6HeaderSize = 512;
@@ -70,7 +71,7 @@ function getBlocks(header: Dsn6Header) {
export async function readDsn6Header(file: FileHandle): Promise<{ header: Dsn6Header, littleEndian: boolean }> {
const { buffer } = await file.readBuffer(0, dsn6HeaderSize);
const brixStr = String.fromCharCode.apply(null, buffer) as string;
const brixStr = uint8ToString(buffer);
const isBrix = brixStr.startsWith(':-)');
const littleEndian = isBrix || buffer.readInt16LE(18 * 2) === 100;
const header = isBrix ? parseBrixHeader(brixStr) : parseDsn6Header(buffer, littleEndian);

View File

@@ -61,7 +61,7 @@ export class MolEncoder extends LigandEncoder {
// no data for metal ions
if (!bondMap?.map) return;
bondMap.map.get(label_atom_id1)!.forEach((bond, label_atom_id2) => {
bondMap.map.get(label_atom_id1)!.map.forEach((bond, label_atom_id2) => {
const atom2 = atoms.get(label_atom_id2);
if (!atom2) return;

View File

@@ -52,7 +52,7 @@ export class Mol2Encoder extends LigandEncoder {
}
if (bondMap?.map) {
bondMap.map.get(label_atom_id1)!.forEach((bond, label_atom_id2) => {
bondMap.map.get(label_atom_id1)!.map.forEach((bond, label_atom_id2) => {
const atom2 = atoms.get(label_atom_id2);
if (!atom2) return;
@@ -132,7 +132,7 @@ export class Mol2Encoder extends LigandEncoder {
if (type_symbol1 === 'P') return 'P.3'; // 1.4, 4mpo/ligand?encoding=mol2&auth_seq_id=203 (PO4)
if (type_symbol1 === 'Co' || type_symbol1 === 'Ru') return type_symbol1 + '.oh'; // 1.5
const bonds = bondMap.map.get(label_atom_id1)!;
const bonds = bondMap.map.get(label_atom_id1)!.map;
const numBonds = bonds.size;
if (type_symbol1 === 'Ti' || type_symbol1 === 'Cr') { // 1.10
@@ -192,7 +192,7 @@ export class Mol2Encoder extends LigandEncoder {
let result = iter.next();
while (!result.done) {
const label_atom_id = result.value;
const adjacentBonds = bondMap.map.get(label_atom_id)!;
const adjacentBonds = bondMap.map.get(label_atom_id)!.map;
if (this.count(adjacentBonds, this, (_k, v) => v.order > 1 || BondType.is(BondType.Flag.Aromatic, v.flags))) {
// TODO check accurately for 2nd criterion with coordinates
return true;
@@ -207,7 +207,7 @@ export class Mol2Encoder extends LigandEncoder {
private isOC(nonmets: BondMap, bondMap: ComponentBond.Entry): boolean {
const nonmet = nonmets.entries().next()!.value as [string, { order: number, flags: number }];
if (!nonmet[0].startsWith('C')) return false;
const carbonBonds = bondMap.map.get(nonmet[0])!;
const carbonBonds = bondMap.map.get(nonmet[0])!.map;
if (carbonBonds.size !== 3) return false;
let count = 0;
@@ -216,7 +216,7 @@ export class Mol2Encoder extends LigandEncoder {
while (!result.done) {
const label_atom_id = result.value;
if (label_atom_id.startsWith('O')) {
const adjacentBonds = bondMap.map.get(label_atom_id)!;
const adjacentBonds = bondMap.map.get(label_atom_id)!.map;
if (this.count(adjacentBonds, this, (k, _v, ctx) => ctx.isNonMetalBond(k)) === 1) count++;
}
result = iter.next();
@@ -229,7 +229,7 @@ export class Mol2Encoder extends LigandEncoder {
private isOP(nonmets: BondMap, bondMap: ComponentBond.Entry): boolean {
const nonmet = nonmets.entries().next()!.value as [string, { order: number, flags: number }];
if (!nonmet[0].startsWith('P')) return false;
const phosphorusBonds = bondMap.map.get(nonmet[0])!;
const phosphorusBonds = bondMap.map.get(nonmet[0])!.map;
if (phosphorusBonds.size < 2) return false;
let count = 0;
@@ -238,7 +238,7 @@ export class Mol2Encoder extends LigandEncoder {
while (!result.done) {
const label_atom_id = result.value;
if (label_atom_id.startsWith('O')) {
const adjacentBonds = bondMap.map.get(label_atom_id)!;
const adjacentBonds = bondMap.map.get(label_atom_id)!.map;
if (this.count(adjacentBonds, this, (k, _v, ctx) => ctx.isNonMetalBond(k)) === 1) count++;
}
result = iter.next();
@@ -255,7 +255,7 @@ export class Mol2Encoder extends LigandEncoder {
const label_atom_id = result1.value;
if (!label_atom_id.startsWith('N')) return false;
const adjacentBonds = bondMap.map.get(label_atom_id)!;
const adjacentBonds = bondMap.map.get(label_atom_id)!.map;
if (adjacentBonds.size < 2) return false;
const iter2 = adjacentBonds.keys();
@@ -277,7 +277,7 @@ export class Mol2Encoder extends LigandEncoder {
while (!result.done) {
const label_atom_id = result.value;
if (label_atom_id.startsWith('O')) {
const adjacentBonds = bondMap.map.get(label_atom_id)!;
const adjacentBonds = bondMap.map.get(label_atom_id)!.map;
if (this.count(adjacentBonds, this, (k, _v, ctx) => ctx.isNonMetalBond(k))) count++;
}
result = iter.next();
@@ -292,7 +292,7 @@ export class Mol2Encoder extends LigandEncoder {
while (!result.done) {
const label_atom_id = result.value;
if (label_atom_id.startsWith('C')) {
const adjacentBonds = bondMap.map.get(label_atom_id)!;
const adjacentBonds = bondMap.map.get(label_atom_id)!.map;
if (this.count(adjacentBonds, this, (k, v) => k.startsWith('O') || k.startsWith('S') && v.order === 2)) return true;
}
result = iter.next();

View File

@@ -722,12 +722,11 @@ namespace Mat4 {
const tangent1 = Vec3.cross(_v3pb, normal, tangent0);
Vec3.normalize(tangent1, tangent1);
setAxes(out, normal, tangent0, tangent1);
fromBasis(out, tangent0, tangent1, normal);
out[12] = point[0];
out[13] = point[1];
out[14] = point[2];
out[15] = 1;
return out;
}

View File

@@ -147,6 +147,13 @@ export namespace Vec3 {
return out;
}
export function mod(out: Vec3, a: Vec3, b: Vec3) {
out[0] = a[0] % b[0];
out[1] = a[1] % b[1];
out[2] = a[2] % b[2];
return out;
}
export function scale(out: Vec3, a: Vec3, b: number) {
out[0] = a[0] * b;
out[1] = a[1] * b;

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