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v5.0.0-dev
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37
CHANGELOG.md
37
CHANGELOG.md
@@ -12,6 +12,7 @@ Note that since we don't clearly distinguish between a public and private interf
|
||||
- [Breaking] Add `Volume.instances` support and a `VolumeInstances` transform to dynamically assign it
|
||||
- This change is breaking because all volume objects require the `instances` field now.
|
||||
- [Breaking] `Canvas3D.identify` now expects `Vec2` or `Ray3D`
|
||||
- [Breaking] `TrackballControlsParams.animate.spin.speed` now means "Number of rotations per second" instead of "radians per second"
|
||||
- Update production build to use `esbuild`
|
||||
- Emit explicit paths in `import`s in `lib/`
|
||||
- Fix outlines on opaque elements using illumination mode
|
||||
@@ -19,16 +20,27 @@ Note that since we don't clearly distinguish between a public and private interf
|
||||
- MolViewSpec extension:
|
||||
- Generic color schemes (`palette` parameter for color_from_* nodes)
|
||||
- Annotation field remapping (`field_remapping` parameter for color_from_* nodes)
|
||||
- Representation node: support custom property `molstar_reprepresentation_params`,
|
||||
- Canvas node: support custom properties `molstar_enable_outline`, `molstar_enable_shadow`, `molstar_enable_ssao`
|
||||
- `representation` node: support custom property `molstar_reprepresentation_params`
|
||||
- Add `backbone` and `line` representation types
|
||||
- `primitives` node: support custom property `molstar_mesh/label/line_params`
|
||||
- `canvas` node: support custom property `molstar_postprocessing` with the ability to customize outline, depth of field, bloom, shadow, occlusion (SSAO), and fog
|
||||
- `clip` node support for structure and volume representations
|
||||
- `grid_slice` representation support for volumes
|
||||
- Support tethers and background for primitive labels
|
||||
- Support `snapshot_key` parameter on primitives that enables transition between states via clicking on 3D objects
|
||||
- Inline selectors and MVS annotations support `instance_id`
|
||||
- Support `matrix` on transform params
|
||||
- Support `surface_type` (`molecular` / `gaussian`) on for `surface` representation nodes
|
||||
- Add `instance` node type
|
||||
- Add `transform.rotation_center` property that enables rotating an object around its centroid or a specific point
|
||||
- Support transforming and instancing of structures, components, and volumes
|
||||
- Use params hash for node version for more performant tree diffs
|
||||
- Add `Snapshot.animation` support that enables animating almost every property in a given tree
|
||||
- Add `createMVSX` helper function
|
||||
- Support Mol* trackball animation via `animation.custom.molstar_trackball`
|
||||
- MVSX - use Murmur hash instead of FNV in archive URI
|
||||
- Support additional file formats (pdbqt, gro, xyz, mol, sdf, mol2, xtc, lammpstrj)
|
||||
- Support loading trajectory coordinates from separate nodes
|
||||
- Added new color schemes, synchronized with D3.js ('inferno', 'magma', 'turbo', 'rainbow', 'sinebow', 'warm', 'cool', 'cubehelix-default', 'category-10', 'observable-10', 'tableau-10')
|
||||
- Snapshot Markdown improvements
|
||||
- Add `MarkdownExtensionManager` (`PluginContext.managers.markdownExtensions`)
|
||||
@@ -52,7 +64,10 @@ Note that since we don't clearly distinguish between a public and private interf
|
||||
- Add `StructureInstances` transform
|
||||
- `mvs-stories` app
|
||||
- Add `story-id` URL arg support
|
||||
- Add `story-session-url` URL arg support
|
||||
- Add "Download MVS State" link
|
||||
- Add "Open in Mol*" link
|
||||
- Add "Edit in MolViewStories" link for story states
|
||||
- Add ray-based picking
|
||||
- Render narrow view of scene scene from ray origin & direction to a few pixel sized viewport
|
||||
- Cast ray on every input as opposed to the standard "whole screen" picking
|
||||
@@ -62,6 +77,24 @@ Note that since we don't clearly distinguish between a public and private interf
|
||||
- Add async, non-blocking picking (only WebGL2)
|
||||
- Refactor `Canvas3dInteractionHelper` internals to use async picking for move events
|
||||
- Add `enable` param for post-processing effects. If false, no effects are applied.
|
||||
- Dot volume representation improvements
|
||||
- Add positional perturbation to avoid camera artifacts
|
||||
- Fix handling of negative isoValues by considering only volume cells with values lower than isoValue (#1559)
|
||||
- Fix volume-value size theme
|
||||
- Change the parsing of residue names in PDB files from 3-letter to 4-letter.
|
||||
- Support versioning transform using a hash function in `mol-state`
|
||||
- Support for "state snapshot transitions"
|
||||
- Add `PluginState.Snapshot.transition` that enables associating a state snapshot with a list states that can be animated
|
||||
- Add `AnimateStateSnapshotTransition` animation
|
||||
- Update the snapshots UI to support this feature
|
||||
- Use "proper time" in the animation loop to prevent animation skips during blocking operations (e.g., shader complication)
|
||||
- Add `Hsl` and (normalized) `Rgb` color spaces
|
||||
- Add `Color.interpolateHsl`
|
||||
- Add `rotationCenter` property to `TransformParam`
|
||||
- Add Monolayer transparency (exploiting dpoit).
|
||||
- Add plugin config item ShowReset (shows/hides "Reset Zoom" button)
|
||||
- Fix transform params not being normalized when used together with param hash version
|
||||
- Replace `immer` with `mutative`
|
||||
|
||||
## [v4.18.0] - 2025-06-08
|
||||
- MolViewSpec extension:
|
||||
|
||||
@@ -14,12 +14,20 @@ The main use case of this is enriching [MolViewSpec](`https://molstar.org/mol-vi
|
||||
|
||||
Extends Markdown Hyperlink syntax to support expressions of the form `[title](!c1=v1&c2=v2&...)` into an executable command. The command can be executed either on click, mouse enter, or mouse leave.
|
||||
|
||||
Generally, the command should be URL encoded, e.g., `a b` => `a%20b` (in JS, `encodeURIComponent`, in Python `urllib.parse.quote_plus/urlencode`).
|
||||
|
||||
### Built-in Commands
|
||||
|
||||
- `center-camera` - Centers the camera
|
||||
- `apply-snapshot=key` - Loads snapshots with the provided key
|
||||
- `focus-refs=ref1,ref2,...` - On click, focuses nodes with the provided refs
|
||||
- `highlight-refs=ref1,ref2,...` - On mouse over, highlights the provided refs
|
||||
- `query=...&lang=...&action=highlight,focus&focus-radius=...`
|
||||
- `query` is an expression (e.g., `resn HEM` when using PyMol syntax)
|
||||
- (optional) `lang` is one of `mol-script` (default), `pymol`, `vmd`, `jmol`
|
||||
- (optional) `action` is an array of `highlight` (default), `focus` (multiple actions can be specified)
|
||||
- (optional) `focus-radius` is extra distance applied when focusing the selection (default is `3`)
|
||||
- Example: `[HEM](!query%3Dresn%20HEM%26lang%3Dpymol%26action%3Dhighlight%2Cfocus)` highlights or focuses the HEM residue (the command must be URL encoded because it contains spaces and possibly other special characters)
|
||||
|
||||
## Custom Content
|
||||
|
||||
@@ -28,7 +36,7 @@ Extends Markdown Image syntax to support expressions of the form `
|
||||
- `color-palette-name=name` - Renders a gradient with the provided named color palette (see `mol-util/color/lists.ts` for supported color schemes)
|
||||
- `color-palette-colors=color1,color2` - Renders a gradient with the provided colors
|
||||
- `color-palette-width=CCS-value` - Specifies the width of the element, defaults to `150px`
|
||||
- `color-palette-height=CCS-value` - Specified the height of the element, defaults to `0.5em`
|
||||
|
||||
74
package-lock.json
generated
74
package-lock.json
generated
@@ -1,12 +1,12 @@
|
||||
{
|
||||
"name": "molstar",
|
||||
"version": "5.0.0-dev.2",
|
||||
"version": "5.0.0-dev.7",
|
||||
"lockfileVersion": 3,
|
||||
"requires": true,
|
||||
"packages": {
|
||||
"": {
|
||||
"name": "molstar",
|
||||
"version": "5.0.0-dev.2",
|
||||
"version": "5.0.0-dev.7",
|
||||
"license": "MIT",
|
||||
"dependencies": {
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||||
"@types/argparse": "^2.0.17",
|
||||
@@ -21,9 +21,9 @@
|
||||
"cors": "^2.8.5",
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"express": "^5.1.0",
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"h264-mp4-encoder": "^1.0.12",
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"immer": "^10.1.1",
|
||||
"immutable": "^5.1.2",
|
||||
"io-ts": "^2.2.22",
|
||||
"mutative": "^1.2.0",
|
||||
"node-fetch": "^2.7.0",
|
||||
"react-markdown": "^10.1.0",
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||||
"remark-gfm": "^4.0.1",
|
||||
@@ -1171,9 +1171,9 @@
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}
|
||||
},
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||||
"node_modules/@eslint/plugin-kit": {
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"version": "0.3.3",
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"version": "0.3.4",
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"dev": true,
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"license": "Apache-2.0",
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"dependencies": {
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@@ -2763,7 +2763,7 @@
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"version": "5.0.1",
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"dev": true,
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@@ -3021,7 +3021,7 @@
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@@ -3081,7 +3081,7 @@
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@@ -3494,7 +3494,7 @@
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@@ -4127,7 +4127,7 @@
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@@ -5012,7 +5012,7 @@
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@@ -5170,7 +5170,7 @@
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@@ -5203,7 +5203,7 @@
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|
||||
"devOptional": true,
|
||||
"dev": true,
|
||||
"funding": {
|
||||
"url": "https://github.com/sponsors/ljharb"
|
||||
}
|
||||
@@ -7990,6 +7981,15 @@
|
||||
"resolved": "https://registry.npmjs.org/ms/-/ms-2.1.3.tgz",
|
||||
"integrity": "sha512-6FlzubTLZG3J2a/NVCAleEhjzq5oxgHyaCU9yYXvcLsvoVaHJq/s5xXI6/XXP6tz7R9xAOtHnSO/tXtF3WRTlA=="
|
||||
},
|
||||
"node_modules/mutative": {
|
||||
"version": "1.2.0",
|
||||
"resolved": "https://registry.npmjs.org/mutative/-/mutative-1.2.0.tgz",
|
||||
"integrity": "sha512-1muFw45Lwjso6TSBGiXfbjKS01fVSD/qaqBfTo/gXgp79e8KM4Sa1XP/S4iN2/DvSdIZgjFJI+JIhC7eKf3GTg==",
|
||||
"license": "MIT",
|
||||
"engines": {
|
||||
"node": ">=14.0"
|
||||
}
|
||||
},
|
||||
"node_modules/mylas": {
|
||||
"version": "2.1.13",
|
||||
"resolved": "https://registry.npmjs.org/mylas/-/mylas-2.1.13.tgz",
|
||||
@@ -8357,7 +8357,7 @@
|
||||
"version": "1.0.1",
|
||||
"resolved": "https://registry.npmjs.org/path-is-absolute/-/path-is-absolute-1.0.1.tgz",
|
||||
"integrity": "sha512-AVbw3UJ2e9bq64vSaS9Am0fje1Pa8pbGqTTsmXfaIiMpnr5DlDhfJOuLj9Sf95ZPVDAUerDfEk88MPmPe7UCQg==",
|
||||
"devOptional": true,
|
||||
"dev": true,
|
||||
"engines": {
|
||||
"node": ">=0.10.0"
|
||||
}
|
||||
@@ -9162,7 +9162,7 @@
|
||||
"version": "5.1.2",
|
||||
"resolved": "https://registry.npmjs.org/safe-buffer/-/safe-buffer-5.1.2.tgz",
|
||||
"integrity": "sha512-Gd2UZBJDkXlY7GbJxfsE8/nvKkUEU1G38c1siN6QP6a9PT9MmHB8GnpscSmMJSoF8LOIrt8ud/wPtojys4G6+g==",
|
||||
"devOptional": true
|
||||
"dev": true
|
||||
},
|
||||
"node_modules/safe-identifier": {
|
||||
"version": "0.4.2",
|
||||
@@ -9518,7 +9518,7 @@
|
||||
"version": "3.0.7",
|
||||
"resolved": "https://registry.npmjs.org/signal-exit/-/signal-exit-3.0.7.tgz",
|
||||
"integrity": "sha512-wnD2ZE+l+SPC/uoS0vXeE9L1+0wuaMqKlfz9AMUo38JsyLSBWSFcHR1Rri62LZc12vLr1gb3jl7iwQhgwpAbGQ==",
|
||||
"devOptional": true
|
||||
"dev": true
|
||||
},
|
||||
"node_modules/simple-git": {
|
||||
"version": "3.28.0",
|
||||
@@ -9639,7 +9639,7 @@
|
||||
"version": "4.2.3",
|
||||
"resolved": "https://registry.npmjs.org/string-width/-/string-width-4.2.3.tgz",
|
||||
"integrity": "sha512-wKyQRQpjJ0sIp62ErSZdGsjMJWsap5oRNihHhu6G7JVO/9jIB6UyevL+tXuOqrng8j/cxKTWyWUwvSTriiZz/g==",
|
||||
"devOptional": true,
|
||||
"dev": true,
|
||||
"dependencies": {
|
||||
"emoji-regex": "^8.0.0",
|
||||
"is-fullwidth-code-point": "^3.0.0",
|
||||
@@ -9721,7 +9721,7 @@
|
||||
"version": "6.0.1",
|
||||
"resolved": "https://registry.npmjs.org/strip-ansi/-/strip-ansi-6.0.1.tgz",
|
||||
"integrity": "sha512-Y38VPSHcqkFrCpFnQ9vuSXmquuv5oXOKpGeT6aGrr3o3Gc9AlVa6JBfUSOCnbxGGZF+/0ooI7KrPuUSztUdU5A==",
|
||||
"devOptional": true,
|
||||
"dev": true,
|
||||
"dependencies": {
|
||||
"ansi-regex": "^5.0.1"
|
||||
},
|
||||
@@ -10454,7 +10454,7 @@
|
||||
"version": "1.0.2",
|
||||
"resolved": "https://registry.npmjs.org/util-deprecate/-/util-deprecate-1.0.2.tgz",
|
||||
"integrity": "sha512-EPD5q1uXyFxJpCrLnCc1nHnq3gOa6DZBocAIiI2TaSCA7VCJ1UJDMagCzIkXNsUYfD1daK//LTEQ8xiIbrHtcw==",
|
||||
"devOptional": true
|
||||
"dev": true
|
||||
},
|
||||
"node_modules/util.promisify": {
|
||||
"version": "1.1.3",
|
||||
@@ -10577,7 +10577,7 @@
|
||||
"version": "2.0.2",
|
||||
"resolved": "https://registry.npmjs.org/which/-/which-2.0.2.tgz",
|
||||
"integrity": "sha512-BLI3Tl1TW3Pvl70l3yq3Y64i+awpwXqsGBYWkkqMtnbXgrMD+yj7rhW0kuEDxzJaYXGjEW5ogapKNMEKNMjibA==",
|
||||
"devOptional": true,
|
||||
"dev": true,
|
||||
"dependencies": {
|
||||
"isexe": "^2.0.0"
|
||||
},
|
||||
|
||||
@@ -1,6 +1,6 @@
|
||||
{
|
||||
"name": "molstar",
|
||||
"version": "5.0.0-dev.2",
|
||||
"version": "5.0.0-dev.7",
|
||||
"description": "A comprehensive macromolecular library.",
|
||||
"homepage": "https://github.com/molstar/molstar#readme",
|
||||
"repository": {
|
||||
@@ -121,7 +121,8 @@
|
||||
"Andy Turner <agdturner@gmail.com>",
|
||||
"Lukáš Polák <admin@lukaspolak.cz>",
|
||||
"Chetan Mishra <chetan.s115@gmail.com>",
|
||||
"Zach Charlop-Powers <zach.charlop.powers@gmail.com>"
|
||||
"Zach Charlop-Powers <zach.charlop.powers@gmail.com>",
|
||||
"Kim Juho <juho_kim@outlook.com>"
|
||||
],
|
||||
"license": "MIT",
|
||||
"devDependencies": {
|
||||
@@ -165,9 +166,9 @@
|
||||
"cors": "^2.8.5",
|
||||
"express": "^5.1.0",
|
||||
"h264-mp4-encoder": "^1.0.12",
|
||||
"immer": "^10.1.1",
|
||||
"immutable": "^5.1.2",
|
||||
"io-ts": "^2.2.22",
|
||||
"mutative": "^1.2.0",
|
||||
"node-fetch": "^2.7.0",
|
||||
"react-markdown": "^10.1.0",
|
||||
"remark-gfm": "^4.0.1",
|
||||
|
||||
@@ -53,6 +53,10 @@
|
||||
text-decoration: none;
|
||||
}
|
||||
|
||||
#links .sep {
|
||||
color: #aaa;
|
||||
}
|
||||
|
||||
@media (orientation:portrait) {
|
||||
#viewer {
|
||||
position: absolute;
|
||||
@@ -90,13 +94,16 @@
|
||||
</div>
|
||||
|
||||
<div id="links">
|
||||
<a href="#" id="mvs-data">Download MVS State</a> | <a href="https://github.com/molstar/molstar/tree/master/src/apps/mvs-stories" id="mvs-data" target="_blank" rel="noopener noreferrer">Source Code</a>
|
||||
<span id="open-in-stories"><a href="#" id="open-in-stories-link" target="_blank" rel="noopener noreferrer" title="Open and edit the story in the MolViewStories app">Edit in MolViewStories</a> <span class="sep">•</span></span>
|
||||
<span id="open-in-molstar"><a href="#" id="open-in-molstar-link" target="_blank" rel="noopener noreferrer" title="Open the story in the Mol* Viewer app. Enables exporting an animation.">Open in Mol* Viewer</a> <span class="sep">•</span></span>
|
||||
<a href="#" id="mvs-data" title="MolViewSpec State for this story. Can be opened in the Mol* app.">Download MVS</a> <span class="sep">•</span> <a href="https://github.com/molstar/molstar/tree/master/src/apps/mvs-stories" id="mvs-data" target="_blank" rel="noopener noreferrer">Source Code</a>
|
||||
</div>
|
||||
|
||||
<script>
|
||||
var urlParams = new URLSearchParams(window.location.search);
|
||||
var storyId = urlParams.get('story-id');
|
||||
var storyUrl = urlParams.get('story-url');
|
||||
var storySessionUrl = urlParams.get('story-session-url');
|
||||
var format = urlParams.get('data-format');
|
||||
|
||||
// For testing purposes:
|
||||
@@ -104,12 +111,32 @@
|
||||
// storyUrl = 'https://raw.githubusercontent.com/molstar/molstar/master/examples/mvs/kinase-story.mvsj';
|
||||
// }
|
||||
|
||||
var molstarDataLink = storyUrl;
|
||||
var editInStoriesUrl = undefined;
|
||||
|
||||
if (storyId) {
|
||||
mvsStories.loadFromID(storyId, { format: format || 'mvsj', contextName: 'story1' });
|
||||
editInStoriesUrl = 'https://molstar.org/mol-view-stories/builder?published-session-id=' + storyId;
|
||||
molstarDataLink = 'https://stories.molstar.org/api/story/' + storyId + '/data';
|
||||
} else if (storyUrl) {
|
||||
mvsStories.loadFromURL(storyUrl, { format: format || 'mvsj', contextName: 'story1' });
|
||||
}
|
||||
|
||||
if (!editInStoriesUrl && storySessionUrl) {
|
||||
editInStoriesUrl = 'https://molstar.org/mol-view-stories/builder?session-url=' + encodeURIComponent(storySessionUrl);
|
||||
}
|
||||
|
||||
if (molstarDataLink) {
|
||||
var molstarLink = 'https://molstar.org/viewer?mvs-url=' + encodeURIComponent(molstarDataLink) + '&mvs-format=' + encodeURIComponent(format || 'mvsj');
|
||||
document.getElementById('open-in-molstar-link').setAttribute('href', molstarLink);
|
||||
document.getElementById('open-in-molstar').style.display = 'inline';
|
||||
}
|
||||
|
||||
if (editInStoriesUrl) {
|
||||
document.getElementById('open-in-stories-link').setAttribute('href', editInStoriesUrl);
|
||||
document.getElementById('open-in-stories').style.display = 'inline';
|
||||
}
|
||||
|
||||
document.getElementById('mvs-data').addEventListener('click', (e) => {
|
||||
e.preventDefault();
|
||||
mvsStories.downloadCurrentStory({ contextName: 'story1' });
|
||||
|
||||
@@ -109,8 +109,10 @@ const DefaultViewerOptions = {
|
||||
resolutionMode: PluginConfig.General.ResolutionMode.defaultValue,
|
||||
illumination: false,
|
||||
|
||||
viewportShowExpand: PluginConfig.Viewport.ShowExpand.defaultValue,
|
||||
viewportShowReset: PluginConfig.Viewport.ShowReset.defaultValue,
|
||||
viewportShowScreenshotControls: PluginConfig.Viewport.ShowScreenshotControls.defaultValue,
|
||||
viewportShowControls: PluginConfig.Viewport.ShowControls.defaultValue,
|
||||
viewportShowExpand: PluginConfig.Viewport.ShowExpand.defaultValue,
|
||||
viewportShowSettings: PluginConfig.Viewport.ShowSettings.defaultValue,
|
||||
viewportShowSelectionMode: PluginConfig.Viewport.ShowSelectionMode.defaultValue,
|
||||
viewportShowAnimation: PluginConfig.Viewport.ShowAnimation.defaultValue,
|
||||
@@ -187,8 +189,10 @@ export class Viewer {
|
||||
[PluginConfig.General.AllowMajorPerformanceCaveat, o.allowMajorPerformanceCaveat],
|
||||
[PluginConfig.General.PowerPreference, o.powerPreference],
|
||||
[PluginConfig.General.ResolutionMode, o.resolutionMode],
|
||||
[PluginConfig.Viewport.ShowExpand, o.viewportShowExpand],
|
||||
[PluginConfig.Viewport.ShowReset, o.viewportShowReset],
|
||||
[PluginConfig.Viewport.ShowScreenshotControls, o.viewportShowScreenshotControls],
|
||||
[PluginConfig.Viewport.ShowControls, o.viewportShowControls],
|
||||
[PluginConfig.Viewport.ShowExpand, o.viewportShowExpand],
|
||||
[PluginConfig.Viewport.ShowSettings, o.viewportShowSettings],
|
||||
[PluginConfig.Viewport.ShowSelectionMode, o.viewportShowSelectionMode],
|
||||
[PluginConfig.Viewport.ShowAnimation, o.viewportShowAnimation],
|
||||
|
||||
@@ -30,8 +30,8 @@ import { ExampleMol } from './example-data';
|
||||
import './index.html';
|
||||
import { jsonCifToMolfile } from './molfile';
|
||||
import { RGroupName } from './r-groups';
|
||||
import { SingleTaskQueue } from './utils';
|
||||
import { molfileToJSONCif } from '../../extensions/json-cif/utils';
|
||||
import { SingleTaskQueue } from '../../mol-util/single-task-queue';
|
||||
|
||||
async function init(target: HTMLElement | string, molfile: string = ExampleMol) {
|
||||
const root = typeof target === 'string' ? document.getElementById(target)! : target;
|
||||
|
||||
322
src/examples/mvs-stories/stories/animation.ts
Normal file
322
src/examples/mvs-stories/stories/animation.ts
Normal file
@@ -0,0 +1,322 @@
|
||||
/**
|
||||
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
|
||||
import { MVSData_States } from '../../../extensions/mvs/mvs-data';
|
||||
import { createMVSBuilder, Structure as MVSStructure, Root } from '../../../extensions/mvs/tree/mvs/mvs-builder';
|
||||
import { MVSNodeParams } from '../../../extensions/mvs/tree/mvs/mvs-tree';
|
||||
import { ColorT } from '../../../extensions/mvs/tree/mvs/param-types';
|
||||
import { Mat4 } from '../../../mol-math/linear-algebra';
|
||||
|
||||
const Colors = {
|
||||
'1cbs': '#4577B2' as ColorT,
|
||||
|
||||
'ligand-away': '#F3794C' as ColorT,
|
||||
'ligand-docked': '#B9E3A0' as ColorT,
|
||||
};
|
||||
|
||||
const Steps = [
|
||||
{
|
||||
header: 'Animation Demo',
|
||||
key: 'intro',
|
||||
description: `### Molecular Animation
|
||||
A story showcasing MolViewSpec animation capabilities.`,
|
||||
linger_duration_ms: 2000,
|
||||
transition_duration_ms: 500,
|
||||
state: (): Root => {
|
||||
const builder = createMVSBuilder();
|
||||
|
||||
const _1cbs = structure(builder, '1cbs');
|
||||
polymer(_1cbs, { color: Colors['1cbs'] });
|
||||
|
||||
const prims = _1cbs.primitives({
|
||||
ref: 'prims',
|
||||
label_opacity: 0,
|
||||
});
|
||||
prims.label({ text: 'Animation Demo', position: { label_asym_id: 'A' }, label_size: 10 });
|
||||
|
||||
const anim = builder.animation({
|
||||
custom: {
|
||||
molstar_trackball: {
|
||||
name: 'rock',
|
||||
params: { speed: 1.5 },
|
||||
}
|
||||
}
|
||||
});
|
||||
anim.interpolate({
|
||||
kind: 'scalar',
|
||||
ref: 'prims-opacity',
|
||||
target_ref: 'prims',
|
||||
duration_ms: 1000,
|
||||
property: 'label_opacity',
|
||||
end: 1,
|
||||
});
|
||||
|
||||
|
||||
// Uncomment this to make 2nd frame render much faster
|
||||
// It will cause shader compilation to happen during the 1st snapshot
|
||||
|
||||
// const surface = poly.representation({
|
||||
// type: 'surface',
|
||||
// surface_type: 'gaussian',
|
||||
// }).opacity({ opacity: 0 });
|
||||
|
||||
// _1cbs.component({ selector: 'ligand' })
|
||||
// .representation({ type: 'ball_and_stick' })
|
||||
// .opacity({ opacity: 0 });
|
||||
|
||||
// surface.clip({
|
||||
// ref: 'clip',
|
||||
// type: 'plane',
|
||||
// point: [22.0, 15, 0],
|
||||
// normal: [0, 0, 1],
|
||||
// });
|
||||
|
||||
return builder;
|
||||
},
|
||||
camera: {
|
||||
position: [-11.49, -37.05, 15.78],
|
||||
target: [15.85, 17.26, 24.32],
|
||||
up: [-0.88, 0.4, 0.26],
|
||||
} satisfies MVSNodeParams<'camera'>,
|
||||
},
|
||||
{
|
||||
header: 'Ligand Docking',
|
||||
description: `Animate ligand moving to the binding site`,
|
||||
linger_duration_ms: 2500,
|
||||
transition_duration_ms: 500,
|
||||
state: (): Root => {
|
||||
const builder = createMVSBuilder();
|
||||
|
||||
const _1cbs = structure(builder, '1cbs');
|
||||
const [poly,] = polymer(_1cbs, { color: Colors['1cbs'] });
|
||||
|
||||
const surface = poly.representation({
|
||||
type: 'surface',
|
||||
surface_type: 'gaussian',
|
||||
});
|
||||
|
||||
_1cbs.component({ selector: 'ligand' })
|
||||
.transform({
|
||||
ref: 'xform',
|
||||
translation: [5, 20, -20],
|
||||
rotation: [1, 0, 0, 0, 1, 0, 0, 0, 1],
|
||||
rotation_center: 'centroid',
|
||||
})
|
||||
.representation({ type: 'ball_and_stick' })
|
||||
.color({ ref: 'ligand-color', color: 'red' });
|
||||
|
||||
surface.clip({
|
||||
ref: 'clip',
|
||||
type: 'plane',
|
||||
point: [22.0, 15, 0],
|
||||
normal: [0, 0, 1],
|
||||
});
|
||||
|
||||
const anim = builder.animation();
|
||||
|
||||
anim.interpolate({
|
||||
kind: 'scalar',
|
||||
ref: 'clip-transition',
|
||||
target_ref: 'clip',
|
||||
duration_ms: 2000,
|
||||
property: ['point', 2],
|
||||
end: 55,
|
||||
easing: 'sin-in',
|
||||
});
|
||||
|
||||
anim.interpolate({
|
||||
kind: 'vec3',
|
||||
target_ref: 'xform',
|
||||
duration_ms: 2000,
|
||||
property: 'translation',
|
||||
end: [0, 0, 0],
|
||||
noise_magnitude: 1,
|
||||
});
|
||||
|
||||
anim.interpolate({
|
||||
kind: 'rotation_matrix',
|
||||
target_ref: 'xform',
|
||||
duration_ms: 2000,
|
||||
property: 'rotation',
|
||||
noise_magnitude: 0.2,
|
||||
});
|
||||
|
||||
anim.interpolate({
|
||||
kind: 'color',
|
||||
target_ref: 'ligand-color',
|
||||
duration_ms: 2000,
|
||||
property: 'color',
|
||||
end: Colors['ligand-docked'],
|
||||
});
|
||||
|
||||
return builder;
|
||||
},
|
||||
camera: {
|
||||
position: [-30.63, 77.29, 2.28],
|
||||
target: [19.16, 26.15, 22.82],
|
||||
up: [0.69, 0.71, 0.09],
|
||||
} satisfies MVSNodeParams<'camera'>,
|
||||
},
|
||||
{
|
||||
header: 'Highlight & Opacity',
|
||||
description: `Animate emissive, opacity and transform properties`,
|
||||
linger_duration_ms: 2000,
|
||||
transition_duration_ms: 0,
|
||||
state: (): Root => {
|
||||
const builder = createMVSBuilder();
|
||||
|
||||
const _1cbs = structure(builder, '1cbs');
|
||||
const [poly,] = polymer(_1cbs, { color: Colors['1cbs'] });
|
||||
|
||||
poly.representation({
|
||||
type: 'surface',
|
||||
surface_type: 'gaussian'
|
||||
}).opacity({ ref: 'opacity', opacity: 1 }).color({ ref: 'surface-color', color: 'white' });
|
||||
|
||||
_1cbs.component({ selector: 'ligand' })
|
||||
.transform({ ref: 'xform', translation: [0, 0, 0] })
|
||||
.representation({
|
||||
ref: 'repr',
|
||||
type: 'ball_and_stick',
|
||||
custom: {
|
||||
molstar_reprepresentation_params: {
|
||||
emissive: 0,
|
||||
}
|
||||
}
|
||||
})
|
||||
.color({ color: Colors['ligand-docked'] });
|
||||
|
||||
const primitives = builder.primitives({
|
||||
ref: 'primitives',
|
||||
instances: [
|
||||
Mat4.identity()
|
||||
],
|
||||
opacity: 0,
|
||||
});
|
||||
|
||||
primitives.ellipsoid({
|
||||
center: [0, 0, 0],
|
||||
radius: [2, 3, 2.5],
|
||||
color: 'red'
|
||||
});
|
||||
|
||||
const anim = builder.animation();
|
||||
|
||||
anim.interpolate({
|
||||
kind: 'scalar',
|
||||
target_ref: 'repr',
|
||||
duration_ms: 1000,
|
||||
property: ['custom', 'molstar_reprepresentation_params', 'emissive'],
|
||||
end: 0.2,
|
||||
});
|
||||
|
||||
anim.interpolate({
|
||||
kind: 'scalar',
|
||||
target_ref: 'opacity',
|
||||
duration_ms: 1000,
|
||||
frequency: 2,
|
||||
alternate_direction: true,
|
||||
property: 'opacity',
|
||||
end: 0,
|
||||
});
|
||||
|
||||
anim.interpolate({
|
||||
kind: 'transform_matrix',
|
||||
target_ref: 'primitives',
|
||||
property: ['instances', 0],
|
||||
translation_start: [20.24, 29.64, 14.85],
|
||||
translation_end: [21.84, 21.71, 27.04],
|
||||
translation_frequency: 4,
|
||||
pivot: [0, 0, 0],
|
||||
rotation_noise_magnitude: 0.2,
|
||||
scale_end: [0.01, 0.01, 0.01],
|
||||
duration_ms: 1000,
|
||||
});
|
||||
|
||||
anim.interpolate({
|
||||
kind: 'scalar',
|
||||
target_ref: 'primitives',
|
||||
duration_ms: 1000,
|
||||
property: 'opacity',
|
||||
end: 1,
|
||||
});
|
||||
|
||||
|
||||
anim.interpolate({
|
||||
kind: 'color',
|
||||
target_ref: 'surface-color',
|
||||
duration_ms: 2000,
|
||||
property: 'color',
|
||||
palette: {
|
||||
kind: 'continuous',
|
||||
colors: ['white', Colors['1cbs'], 'white'],
|
||||
}
|
||||
});
|
||||
|
||||
return builder;
|
||||
},
|
||||
camera: {
|
||||
position: [6.92, 47.17, 10.68],
|
||||
target: [21.79, 22.2, 23.43],
|
||||
up: [0.8, 0.57, 0.2],
|
||||
} satisfies MVSNodeParams<'camera'>,
|
||||
}
|
||||
];
|
||||
|
||||
function structure(builder: Root, id: string): MVSStructure {
|
||||
return builder
|
||||
.download({ url: pdbUrl(id) })
|
||||
.parse({ format: 'bcif' })
|
||||
.modelStructure();
|
||||
}
|
||||
|
||||
function polymer(structure: MVSStructure, options: { color: ColorT }) {
|
||||
const component = structure.component({ selector: { label_asym_id: 'A' } });
|
||||
const reprensentation = component.representation({ type: 'cartoon' });
|
||||
reprensentation.color({ color: options.color });
|
||||
return [component, reprensentation] as const;
|
||||
}
|
||||
|
||||
function pdbUrl(id: string) {
|
||||
return `https://www.ebi.ac.uk/pdbe/entry-files/download/${id.toLowerCase()}.bcif`;
|
||||
}
|
||||
|
||||
export function buildStory(): MVSData_States {
|
||||
const snapshots = Steps.map((s, i) => {
|
||||
const builder = s.state();
|
||||
if (s.camera) builder.camera(s.camera);
|
||||
|
||||
builder.canvas({
|
||||
custom: {
|
||||
molstar_postprocessing: {
|
||||
enable_outline: true,
|
||||
enable_ssao: true,
|
||||
}
|
||||
}
|
||||
});
|
||||
|
||||
const description = i > 0 ? `${s.description}\n\n[Go to start](#intro)` : s.description;
|
||||
|
||||
return builder.getSnapshot({
|
||||
title: s.header,
|
||||
key: s.key,
|
||||
description,
|
||||
description_format: 'markdown',
|
||||
linger_duration_ms: s.linger_duration_ms ?? 500,
|
||||
transition_duration_ms: s.transition_duration_ms ?? 1000,
|
||||
});
|
||||
});
|
||||
|
||||
return {
|
||||
kind: 'multiple',
|
||||
snapshots,
|
||||
metadata: {
|
||||
title: 'Animation Showcase',
|
||||
version: '1.0',
|
||||
timestamp: new Date().toISOString(),
|
||||
}
|
||||
};
|
||||
}
|
||||
@@ -6,8 +6,10 @@
|
||||
|
||||
import { buildStory as kinase } from './kinase';
|
||||
import { buildStory as tbp } from './tbp';
|
||||
import { buildStory as animation } from './animation';
|
||||
|
||||
export const Stories = [
|
||||
{ id: 'kinase', name: 'BCR-ABL: A Kinase Out of Control', buildStory: kinase },
|
||||
{ id: 'tata', name: 'TATA-Binding Protein and its Role in Transcription Initiation ', buildStory: tbp },
|
||||
{ id: 'animation', name: 'Molecular Animation', buildStory: animation },
|
||||
] as const;
|
||||
@@ -6,7 +6,10 @@
|
||||
*/
|
||||
|
||||
import { Camera } from '../../mol-canvas3d/camera';
|
||||
import { Canvas3DParams, Canvas3DProps } from '../../mol-canvas3d/canvas3d';
|
||||
import { CameraFogParams, Canvas3DParams, Canvas3DProps, DefaultCanvas3DParams } from '../../mol-canvas3d/canvas3d';
|
||||
import { TrackballControlsParams } from '../../mol-canvas3d/controls/trackball';
|
||||
import { BloomParams } from '../../mol-canvas3d/passes/bloom';
|
||||
import { DofParams } from '../../mol-canvas3d/passes/dof';
|
||||
import { OutlineParams } from '../../mol-canvas3d/passes/outline';
|
||||
import { ShadowParams } from '../../mol-canvas3d/passes/shadow';
|
||||
import { SsaoParams } from '../../mol-canvas3d/passes/ssao';
|
||||
@@ -22,6 +25,7 @@ import { ParamDefinition } from '../../mol-util/param-definition';
|
||||
import { decodeColor } from './helpers/utils';
|
||||
import { MolstarLoadingContext } from './load';
|
||||
import { SnapshotMetadata } from './mvs-data';
|
||||
import { MVSAnimationNode } from './tree/animation/animation-tree';
|
||||
import { MolstarNode, MolstarNodeParams } from './tree/molstar/molstar-tree';
|
||||
import { MVSTreeSchema } from './tree/mvs/mvs-tree';
|
||||
|
||||
@@ -119,37 +123,93 @@ export function createPluginStateSnapshotCamera(plugin: PluginContext, context:
|
||||
return camera;
|
||||
}
|
||||
|
||||
/** Set canvas properties based on a canvas node. */
|
||||
export function setCanvas(plugin: PluginContext, node: MolstarNode<'canvas'> | undefined) {
|
||||
plugin.canvas3d?.setProps(old => modifyCanvasProps(old, node));
|
||||
function optionalParams(enable: boolean | undefined, values: any, params: ParamDefinition.Params, fallback: any) {
|
||||
if (typeof enable === 'boolean') {
|
||||
return enable
|
||||
? { name: 'on', params: { ...ParamDefinition.getDefaultValues(params), ...values } }
|
||||
: { name: 'off', params: {} };
|
||||
}
|
||||
return fallback;
|
||||
}
|
||||
|
||||
/** Create a deep copy of `oldCanvasProps` with values modified according to a canvas node params. */
|
||||
export function modifyCanvasProps(oldCanvasProps: Canvas3DProps, canvasNode: MolstarNode<'canvas'> | undefined, custom?: Record<string, any>): Canvas3DProps {
|
||||
export function modifyCanvasProps(oldCanvasProps: Canvas3DProps, canvasNode: MolstarNode<'canvas'> | undefined, animationNode: MVSAnimationNode<'animation'> | undefined): Canvas3DProps {
|
||||
const params = canvasNode?.params;
|
||||
const backgroundColor = decodeColor(params?.background_color) ?? DefaultCanvasBackgroundColor;
|
||||
|
||||
const outline = !!canvasNode?.custom?.molstar_enable_outline;
|
||||
const shadow = !!canvasNode?.custom?.molstar_enable_shadow;
|
||||
const occlusion = !!canvasNode?.custom?.molstar_enable_ssao;
|
||||
const molstar_postprocessing = canvasNode?.custom?.molstar_postprocessing;
|
||||
|
||||
const outline = molstar_postprocessing?.enable_outline;
|
||||
const outlineParams = molstar_postprocessing?.outline_params;
|
||||
|
||||
const shadow = molstar_postprocessing?.enable_shadow;
|
||||
const shadowParams = molstar_postprocessing?.shadow_params;
|
||||
|
||||
const occlusion = molstar_postprocessing?.enable_ssao;
|
||||
const occlusionParams = molstar_postprocessing?.ssao_params;
|
||||
|
||||
const fog = molstar_postprocessing?.enable_fog;
|
||||
const fogParams = molstar_postprocessing?.fog_params;
|
||||
|
||||
const dof = molstar_postprocessing?.enable_depth_of_field;
|
||||
const dofParams = molstar_postprocessing?.depth_of_field_params;
|
||||
|
||||
const bloom = molstar_postprocessing?.enable_bloom;
|
||||
const bloomParams = molstar_postprocessing?.bloom_params;
|
||||
|
||||
const trackballAnimation = animationNode?.custom?.molstar_trackball;
|
||||
const trackballAnimationName = trackballAnimation?.name;
|
||||
const trackballAnimationParams = trackballAnimation?.params ?? {};
|
||||
|
||||
return {
|
||||
...oldCanvasProps,
|
||||
postprocessing: {
|
||||
...oldCanvasProps.postprocessing,
|
||||
outline: outline
|
||||
? { name: 'on', params: ParamDefinition.getDefaultValues(OutlineParams) }
|
||||
: oldCanvasProps.postprocessing.outline,
|
||||
shadow: shadow
|
||||
? { name: 'on', params: ParamDefinition.getDefaultValues(ShadowParams) }
|
||||
: oldCanvasProps.postprocessing.shadow,
|
||||
occlusion: occlusion
|
||||
? { name: 'on', params: ParamDefinition.getDefaultValues(SsaoParams) }
|
||||
: oldCanvasProps.postprocessing.occlusion,
|
||||
outline: optionalParams(outline, outlineParams, OutlineParams, oldCanvasProps.postprocessing.outline),
|
||||
shadow: optionalParams(shadow, shadowParams, ShadowParams, oldCanvasProps.postprocessing.shadow),
|
||||
occlusion: optionalParams(occlusion, occlusionParams, SsaoParams, oldCanvasProps.postprocessing.occlusion),
|
||||
dof: optionalParams(dof, dofParams, DofParams, oldCanvasProps.postprocessing.dof),
|
||||
bloom: optionalParams(bloom, bloomParams, BloomParams, oldCanvasProps.postprocessing.bloom),
|
||||
},
|
||||
cameraFog: optionalParams(fog, fogParams, CameraFogParams, oldCanvasProps.cameraFog),
|
||||
renderer: {
|
||||
...oldCanvasProps.renderer,
|
||||
backgroundColor: backgroundColor,
|
||||
},
|
||||
trackball: {
|
||||
...oldCanvasProps?.trackball,
|
||||
...(trackballAnimationName
|
||||
? {
|
||||
animate: {
|
||||
name: trackballAnimationName,
|
||||
params: {
|
||||
...TrackballControlsParams.animate.map(trackballAnimationName)?.defaultValue,
|
||||
...trackballAnimationParams
|
||||
}
|
||||
}
|
||||
}
|
||||
: {}
|
||||
),
|
||||
}
|
||||
};
|
||||
}
|
||||
|
||||
export function resetCanvasProps(plugin: PluginContext) {
|
||||
const old = plugin.canvas3d?.props;
|
||||
plugin.canvas3d?.setProps({
|
||||
...old,
|
||||
postprocessing: {
|
||||
...old,
|
||||
outline: DefaultCanvas3DParams.postprocessing.outline,
|
||||
shadow: DefaultCanvas3DParams.postprocessing.shadow,
|
||||
occlusion: DefaultCanvas3DParams.postprocessing.occlusion,
|
||||
dof: DefaultCanvas3DParams.postprocessing.dof,
|
||||
bloom: DefaultCanvas3DParams.postprocessing.bloom,
|
||||
},
|
||||
cameraFog: DefaultCanvas3DParams.cameraFog,
|
||||
trackball: {
|
||||
...old?.trackball,
|
||||
animate: { name: 'off', params: {} },
|
||||
}
|
||||
});
|
||||
}
|
||||
|
||||
@@ -241,7 +241,7 @@ function makeNumericPaletteScale(props: MVSContinuousPaletteProps | MVSDiscreteP
|
||||
}
|
||||
}
|
||||
|
||||
function makeContinuousPaletteCheckpoints(props: MVSContinuousPaletteProps) {
|
||||
export function makeContinuousPaletteCheckpoints(props: MVSContinuousPaletteProps) {
|
||||
if (props.colors.colors.every(x => Array.isArray(x))) {
|
||||
// Explicit checkpoints
|
||||
const sorted = props.colors.colors.sort((a, b) => a[1] - b[1]);
|
||||
|
||||
@@ -5,7 +5,7 @@
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
|
||||
import { hashFnv32a } from '../../../mol-data/util';
|
||||
import { murmurHash3_128_fromBytes } from '../../../mol-data/util';
|
||||
import { StringLike } from '../../../mol-io/common/string-like';
|
||||
import { DataFormatProvider } from '../../../mol-plugin-state/formats/provider';
|
||||
import { PluginStateObject as SO } from '../../../mol-plugin-state/objects';
|
||||
@@ -118,7 +118,7 @@ export async function loadMVSX(plugin: PluginContext, runtimeCtx: RuntimeContext
|
||||
// states.
|
||||
clearMVSXFileAssets(plugin);
|
||||
|
||||
const archiveId = `ni,fnv1a;${hashFnv32a(data)}`;
|
||||
const archiveId = `ni,MurmurHash3_128;${murmurHash3_128_fromBytes(data, 42)}`;
|
||||
let files: { [path: string]: Uint8Array };
|
||||
try {
|
||||
files = await unzip(runtimeCtx, data) as typeof files;
|
||||
@@ -182,7 +182,7 @@ function tryGetDownloadUrl(pso: SO.Data.String, plugin: PluginContext): string |
|
||||
}
|
||||
|
||||
/** Return a URI referencing a file within an archive, using ARCP scheme (https://arxiv.org/pdf/1809.06935.pdf).
|
||||
* `archiveId` corresponds to the `authority` part of URI (e.g. 'uuid,EYVwjDiZhM20PWbF1OWWvQ' or 'ni,fnv1a;938511930')
|
||||
* `archiveId` corresponds to the `authority` part of URI (e.g. 'uuid,EYVwjDiZhM20PWbF1OWWvQ' or 'ni,MurmurHash3_128;e6494f6be71f34c556f3de73d306780c')
|
||||
* `path` corresponds to the path to a file within the archive */
|
||||
function arcpUri(archiveId: string, path: string): string {
|
||||
return new URL(path, `arcp://${archiveId}/`).href;
|
||||
|
||||
@@ -39,8 +39,9 @@ import { ParamDefinition as PD } from '../../../mol-util/param-definition';
|
||||
import { capitalize } from '../../../mol-util/string';
|
||||
import { rowsToExpression, rowToExpression } from '../helpers/selections';
|
||||
import { collectMVSReferences, decodeColor, isDefined } from '../helpers/utils';
|
||||
import { MolstarNode, MolstarSubtree } from '../tree/molstar/molstar-tree';
|
||||
import { MVSNode } from '../tree/mvs/mvs-tree';
|
||||
import { addParamDefaults } from '../tree/generic/params-schema';
|
||||
import { MolstarNode, MolstarNodeParams, MolstarSubtree } from '../tree/molstar/molstar-tree';
|
||||
import { MVSNode, MVSTreeSchema } from '../tree/mvs/mvs-tree';
|
||||
import { isComponentExpression, isPrimitiveComponentExpressions, isVector3, PrimitivePositionT } from '../tree/mvs/param-types';
|
||||
import { MVSTransform } from './annotation-structure-component';
|
||||
|
||||
@@ -97,6 +98,16 @@ export const MVSDownloadPrimitiveData = MVSTransform({
|
||||
},
|
||||
});
|
||||
|
||||
/* Cannot use MolstarSubtree<'primitives'>> because information about type of children would be lost and cause TypeScript errors in dependent code */
|
||||
interface PrimitivesSubtree {
|
||||
kind: 'primitives',
|
||||
params: MolstarNodeParams<'primitives'>,
|
||||
children?: {
|
||||
kind: 'primitive',
|
||||
params: MolstarNodeParams<'primitive'>,
|
||||
}[],
|
||||
}
|
||||
|
||||
export type MVSInlinePrimitiveData = typeof MVSInlinePrimitiveData
|
||||
export const MVSInlinePrimitiveData = MVSTransform({
|
||||
name: 'mvs-inline-primitive-data',
|
||||
@@ -104,7 +115,10 @@ export const MVSInlinePrimitiveData = MVSTransform({
|
||||
from: [SO.Root, SO.Molecule.Structure],
|
||||
to: MVSPrimitivesData,
|
||||
params: {
|
||||
node: PD.Value<MolstarSubtree<'primitives'>>(undefined as any, { isHidden: true }),
|
||||
node: PD.Value<PrimitivesSubtree>({
|
||||
kind: 'primitives',
|
||||
params: addParamDefaults(MVSTreeSchema.nodes.primitives.params, {}),
|
||||
}, { isHidden: true }),
|
||||
},
|
||||
})({
|
||||
apply({ a, params }) {
|
||||
@@ -140,11 +154,12 @@ export const MVSBuildPrimitiveShape = MVSTransform({
|
||||
if (params.kind === 'mesh') {
|
||||
if (!hasPrimitiveKind(a.data, 'mesh')) return StateObject.Null;
|
||||
|
||||
const customMeshParams = a.data.node.custom?.molstar_mesh_params;
|
||||
return new SO.Shape.Provider({
|
||||
label,
|
||||
data: context,
|
||||
params: {
|
||||
...PD.withDefaults(Mesh.Params, { alpha: a.data.options?.opacity ?? 1 }),
|
||||
...PD.withDefaults(Mesh.Params, { alpha: a.data.options?.opacity ?? 1, ...customMeshParams }),
|
||||
...snapshotKey,
|
||||
},
|
||||
getShape: (_, data, __, prev: any) => buildPrimitiveMesh(data, prev?.geometry),
|
||||
@@ -155,6 +170,7 @@ export const MVSBuildPrimitiveShape = MVSTransform({
|
||||
|
||||
const options = a.data.options;
|
||||
const bgColor = options?.label_background_color;
|
||||
const customLabelParams = a.data.node.custom?.molstar_label_params;
|
||||
return new SO.Shape.Provider({
|
||||
label,
|
||||
data: context,
|
||||
@@ -166,6 +182,7 @@ export const MVSBuildPrimitiveShape = MVSTransform({
|
||||
tetherLength: options?.label_tether_length ?? 1,
|
||||
background: isDefined(bgColor),
|
||||
backgroundColor: isDefined(bgColor) ? decodeColor(bgColor) : undefined,
|
||||
...customLabelParams,
|
||||
}),
|
||||
...snapshotKey,
|
||||
},
|
||||
@@ -175,11 +192,12 @@ export const MVSBuildPrimitiveShape = MVSTransform({
|
||||
} else if (params.kind === 'lines') {
|
||||
if (!hasPrimitiveKind(a.data, 'line')) return StateObject.Null;
|
||||
|
||||
const customLineParams = a.data.node.custom?.molstar_line_params;
|
||||
return new SO.Shape.Provider({
|
||||
label,
|
||||
data: context,
|
||||
params: {
|
||||
...PD.withDefaults(Lines.Params, { alpha: a.data.options?.opacity ?? 1 }),
|
||||
...PD.withDefaults(Lines.Params, { alpha: a.data.options?.opacity ?? 1, ...customLineParams }),
|
||||
...snapshotKey,
|
||||
},
|
||||
getShape: (_, data, __, prev: any) => buildPrimitiveLines(data, prev?.geometry),
|
||||
|
||||
36
src/extensions/mvs/components/trajectory.ts
Normal file
36
src/extensions/mvs/components/trajectory.ts
Normal file
@@ -0,0 +1,36 @@
|
||||
/**
|
||||
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
|
||||
import { PluginStateObject } from '../../../mol-plugin-state/objects';
|
||||
import { getTrajectory } from '../../../mol-plugin-state/transforms/model';
|
||||
import { Task } from '../../../mol-task';
|
||||
import { ParamDefinition } from '../../../mol-util/param-definition';
|
||||
import { getMVSReferenceObject } from '../helpers/utils';
|
||||
import { MVSTransform } from './annotation-structure-component';
|
||||
|
||||
export const MVSTrajectoryWithCoordinates = MVSTransform({
|
||||
name: 'trajectory-with-coordinates',
|
||||
display: { name: 'Trajectory with Coordinates', description: 'Create a trajectory from existing model and the provided coordinates.' },
|
||||
from: PluginStateObject.Molecule.Model,
|
||||
to: PluginStateObject.Molecule.Trajectory,
|
||||
params: {
|
||||
coordinatesRef: ParamDefinition.Text('', { isHidden: true }),
|
||||
}
|
||||
})({
|
||||
apply({ a, params, dependencies }) {
|
||||
return Task.create('Create trajectory from model/topology and coordinates', async ctx => {
|
||||
const coordinates = getMVSReferenceObject([PluginStateObject.Molecule.Coordinates], dependencies, params.coordinatesRef);
|
||||
|
||||
if (!coordinates) {
|
||||
throw new Error('Coordinates not found.');
|
||||
}
|
||||
|
||||
const trajectory = await getTrajectory(ctx, a, coordinates.data);
|
||||
const props = { label: 'Trajectory', description: `${trajectory.frameCount} model${trajectory.frameCount === 1 ? '' : 's'}` };
|
||||
return new PluginStateObject.Molecule.Trajectory(trajectory, props);
|
||||
});
|
||||
}
|
||||
});
|
||||
26
src/extensions/mvs/export.ts
Normal file
26
src/extensions/mvs/export.ts
Normal file
@@ -0,0 +1,26 @@
|
||||
/**
|
||||
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
|
||||
import { Zip } from '../../mol-util/zip/zip';
|
||||
import { MVSData } from './mvs-data';
|
||||
|
||||
/**
|
||||
* Creates an MVSX zip file with from the provided data and assets
|
||||
*/
|
||||
export async function createMVSX(data: MVSData, assets: { name: string, content: string | Uint8Array }[]) {
|
||||
const encoder = new TextEncoder();
|
||||
const files: Record<string, Uint8Array> = {
|
||||
'index.mvsj': encoder.encode(JSON.stringify(data)),
|
||||
};
|
||||
for (const asset of assets) {
|
||||
files[asset.name] = typeof asset.content === 'string'
|
||||
? encoder.encode(asset.content)
|
||||
: asset.content;
|
||||
}
|
||||
|
||||
const zip = await Zip(files).run();
|
||||
return new Uint8Array(zip);
|
||||
}
|
||||
512
src/extensions/mvs/helpers/animation.ts
Normal file
512
src/extensions/mvs/helpers/animation.ts
Normal file
@@ -0,0 +1,512 @@
|
||||
/**
|
||||
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
* @author Ludovic Autin <ludovic.autin@gmail.com>
|
||||
*/
|
||||
|
||||
import { create } from 'mutative';
|
||||
import { Snapshot } from '../mvs-data';
|
||||
import { Tree } from '../tree/generic/tree-schema';
|
||||
import { clamp, lerp } from '../../../mol-math/interpolate';
|
||||
import { MVSAnimationEasing, MVSAnimationNode, MVSAnimationSchema } from '../tree/animation/animation-tree';
|
||||
import { MVSTree } from '../tree/mvs/mvs-tree';
|
||||
import * as EasingFns from '../../../mol-math/easing';
|
||||
import { addDefaults } from '../tree/generic/tree-utils';
|
||||
import { RuntimeContext } from '../../../mol-task';
|
||||
import { EPSILON, Mat3, Mat4, Quat, Vec3 } from '../../../mol-math/linear-algebra';
|
||||
import { Color } from '../../../mol-util/color';
|
||||
import { makeContinuousPaletteCheckpoints, MVSContinuousPaletteProps, MVSDiscretePaletteProps } from '../components/annotation-color-theme';
|
||||
import { palettePropsFromMVSPalette } from '../load-helpers';
|
||||
import { SortedArray } from '../../../mol-data/int';
|
||||
import { ColorT } from '../tree/mvs/param-types';
|
||||
|
||||
export async function generateStateTransition(ctx: RuntimeContext, snapshot: Snapshot, snapshotIndex: number, snapshotCount: number) {
|
||||
if (!snapshot.animation) return undefined;
|
||||
|
||||
const tree = addDefaults(snapshot.animation, MVSAnimationSchema);
|
||||
const transitions = tree.children?.filter(child => child.kind === 'interpolate');
|
||||
if (!transitions?.length) return undefined;
|
||||
|
||||
const duration = Math.max(
|
||||
snapshot.animation.params?.duration_ms ?? 0,
|
||||
...transitions.map(t => (t.params.start_ms ?? 0) + t.params.duration_ms)
|
||||
);
|
||||
|
||||
const frames: MVSTree[] = [];
|
||||
const dt = tree.params?.frame_time_ms ?? (1000 / 60);
|
||||
const N = Math.ceil(duration / dt);
|
||||
|
||||
const nodeMap = makeNodeMap(snapshot.root, new Map(), []);
|
||||
const cache = new Map<any, InterpolationCacheEntry>();
|
||||
|
||||
for (let i = 0; i <= N; i++) {
|
||||
const t = i * dt;
|
||||
const root = createSnapshot(snapshot.root, transitions, t, cache, nodeMap);
|
||||
frames.push(root);
|
||||
|
||||
if (ctx.shouldUpdate) {
|
||||
await ctx.update({ message: `Generating transition for snapshot ${snapshotIndex + 1}/${snapshotCount}`, current: i + 1, max: N });
|
||||
}
|
||||
}
|
||||
|
||||
return { tree, frametimeMs: dt, frames };
|
||||
}
|
||||
|
||||
const EasingFnMap: Record<MVSAnimationEasing, (t: number) => number> = {
|
||||
'linear': t => t,
|
||||
'bounce-in': EasingFns.bounceIn,
|
||||
'bounce-out': EasingFns.bounceOut,
|
||||
'bounce-in-out': EasingFns.bounceInOut,
|
||||
'circle-in': EasingFns.circleIn,
|
||||
'circle-out': EasingFns.circleOut,
|
||||
'circle-in-out': EasingFns.circleInOut,
|
||||
'cubic-in': EasingFns.cubicIn,
|
||||
'cubic-out': EasingFns.cubicOut,
|
||||
'cubic-in-out': EasingFns.cubicInOut,
|
||||
'exp-in': EasingFns.expIn,
|
||||
'exp-out': EasingFns.expOut,
|
||||
'exp-in-out': EasingFns.expInOut,
|
||||
'quad-in': EasingFns.quadIn,
|
||||
'quad-out': EasingFns.quadOut,
|
||||
'quad-in-out': EasingFns.quadInOut,
|
||||
'sin-in': EasingFns.sinIn,
|
||||
'sin-out': EasingFns.sinOut,
|
||||
'sin-in-out': EasingFns.sinInOut,
|
||||
};
|
||||
|
||||
interface InterpolationCacheEntry {
|
||||
paletteFn?: (value: number) => Color,
|
||||
rotation?: { axis: Vec3, angle: number, start: Quat, end: Quat },
|
||||
}
|
||||
|
||||
function createSnapshot(tree: MVSTree, transitions: MVSAnimationNode<'interpolate'>[], time: number, cache: Map<any, InterpolationCacheEntry>, nodeMap: Map<string, (string | number)[]>) {
|
||||
return create(tree, (draft) => {
|
||||
for (const transition of transitions) {
|
||||
const nodePath = nodeMap.get(transition.params.target_ref);
|
||||
if (!nodePath) continue;
|
||||
|
||||
const node = select(draft, nodePath, 0);
|
||||
const target = transition.params.property[0] === 'custom' ? node?.custom : node?.params;
|
||||
if (!target) continue;
|
||||
|
||||
if (!cache.has(transition)) {
|
||||
cache.set(transition, {});
|
||||
}
|
||||
|
||||
const cacheEntry: InterpolationCacheEntry = cache.get(transition)!;
|
||||
|
||||
const startTime = transition.params.start_ms ?? 0;
|
||||
let t = clamp((time - startTime) / transition.params.duration_ms, 0, 1);
|
||||
|
||||
if (transition.params.kind === 'transform_matrix') {
|
||||
processTransformMatrix(transition, target, t, cacheEntry);
|
||||
continue;
|
||||
}
|
||||
|
||||
t = applyFrequency(t, transition.params.frequency ?? 1, !!transition.params.alternate_direction);
|
||||
|
||||
const offset = transition.params.property[0] === 'custom' ? 1 : 0;
|
||||
const startBase = transition.params.start ?? select(target, transition.params.property, offset);
|
||||
|
||||
if (transition.params.kind === 'color' && !cacheEntry.paletteFn) {
|
||||
cacheEntry.paletteFn = makePaletteFunction(transition, startBase, transition.params.end as ColorT | undefined);
|
||||
}
|
||||
|
||||
const paletteFn = cacheEntry.paletteFn!;
|
||||
|
||||
const startValue: any = transition.params.kind === 'color'
|
||||
? Color.toHexStyle(paletteFn(0))
|
||||
: startBase;
|
||||
const endValue: any = transition.params.kind === 'color'
|
||||
? Color.toHexStyle(paletteFn(1))
|
||||
: transition.params.end;
|
||||
|
||||
if (time <= startTime) {
|
||||
assign(target, transition.params.property, startValue, offset);
|
||||
continue;
|
||||
}
|
||||
|
||||
const easing = EasingFnMap[transition.params.easing ?? 'linear'] ?? EasingFnMap['linear'];
|
||||
t = easing(t);
|
||||
|
||||
let next: any;
|
||||
if (transition.params.kind === 'scalar') {
|
||||
next = interpolateScalars(startValue, endValue, t, transition.params.noise_magnitude ?? 0);
|
||||
} else if (transition.params.kind === 'vec3') {
|
||||
next = interpolateVectors(startValue, endValue, t, transition.params.noise_magnitude ?? 0, !!transition.params.spherical);
|
||||
} else if (transition.params.kind === 'rotation_matrix') {
|
||||
next = interpolateRotation(startValue, endValue, t, transition.params.noise_magnitude ?? 0, cacheEntry);
|
||||
} else if (transition.params.kind === 'color') {
|
||||
const color = paletteFn(t);
|
||||
next = Color.toHexStyle(color);
|
||||
}
|
||||
|
||||
assign(target, transition.params.property, next, offset);
|
||||
}
|
||||
});
|
||||
}
|
||||
|
||||
function applyFrequency(t: number, frequency: number, alternate: boolean) {
|
||||
let v = (t * (frequency || 1));
|
||||
if (v < 1) return v;
|
||||
|
||||
if (!alternate) {
|
||||
v = (v % 1);
|
||||
if (v === 0) return 1;
|
||||
return v;
|
||||
}
|
||||
|
||||
if (Math.abs(v - 1) < EPSILON) return 1;
|
||||
v = v % 2;
|
||||
if (v > 1) return 2 - v;
|
||||
return v;
|
||||
}
|
||||
|
||||
const TransformState = {
|
||||
pivotTranslation: Mat4(),
|
||||
pivotTranslationInv: Mat4(),
|
||||
rotation: Mat4(),
|
||||
scale: Mat4(),
|
||||
translation: Mat4(),
|
||||
pivotNeg: Vec3(),
|
||||
temp: Mat4(),
|
||||
};
|
||||
function processTransformMatrix(transition: MVSAnimationNode<'interpolate'>, target: any, time: number, cache: InterpolationCacheEntry) {
|
||||
if (transition.params.kind !== 'transform_matrix') return;
|
||||
|
||||
const offset = transition.params.property[0] === 'custom' ? 1 : 0;
|
||||
const transform = select(target, transition.params.property, offset) ?? Mat4.identity();
|
||||
|
||||
const startRotation = transition.params.rotation_start ?? Mat3.fromMat4(Mat3(), transform);
|
||||
const startTranslation = transition.params.translation_start ?? Mat4.getTranslation(Vec3(), transform);
|
||||
const startScale = transition.params.scale_start ?? Mat4.getScaling(Vec3(), transform);
|
||||
|
||||
const endRotation = transition.params.rotation_end;
|
||||
const endTranslation = transition.params.translation_end;
|
||||
const endScale = transition.params.scale_end;
|
||||
|
||||
let t = applyFrequency(time, transition.params.rotation_frequency ?? 1, !!transition.params.rotation_alternate_direction);
|
||||
let easing = EasingFnMap[transition.params.rotation_easing ?? 'linear'] ?? EasingFnMap['linear'];
|
||||
const rotation = interpolateRotation(startRotation as Mat3, endRotation as Mat3, easing(t), transition.params.rotation_noise_magnitude ?? 0, cache);
|
||||
|
||||
t = applyFrequency(time, transition.params.translation_frequency ?? 1, !!transition.params.translation_alternate_direction);
|
||||
easing = EasingFnMap[transition.params.translation_easing ?? 'linear'] ?? EasingFnMap['linear'];
|
||||
const translation = interpolateVec3(startTranslation as Vec3, endTranslation as Vec3 | undefined, easing(t), transition.params.translation_noise_magnitude ?? 0, false);
|
||||
|
||||
t = applyFrequency(time, transition.params.scale_frequency ?? 1, !!transition.params.scale_alternate_direction);
|
||||
easing = EasingFnMap[transition.params.scale_easing ?? 'linear'] ?? EasingFnMap['linear'];
|
||||
const scale = interpolateVec3(startScale as Vec3, endScale as Vec3 | undefined, easing(t), transition.params.scale_noise_magnitude ?? 0, false);
|
||||
|
||||
const pivot = transition.params.pivot ?? Vec3.zero();
|
||||
|
||||
Mat4.fromTranslation(TransformState.translation, translation);
|
||||
Mat4.fromScaling(TransformState.scale, scale);
|
||||
Mat4.setIdentity(TransformState.rotation);
|
||||
Mat4.fromMat3(TransformState.rotation, rotation);
|
||||
Mat4.fromTranslation(TransformState.pivotTranslation, pivot as Vec3);
|
||||
Mat4.fromTranslation(TransformState.pivotTranslationInv, Vec3.negate(TransformState.pivotNeg, pivot as Vec3));
|
||||
|
||||
// translation . pivot . rotation . scale . pivotInv
|
||||
const result = Mat4();
|
||||
Mat4.mul(result, TransformState.scale, TransformState.pivotTranslationInv);
|
||||
Mat4.mul(result, TransformState.rotation, result);
|
||||
Mat4.mul(result, TransformState.translation, result);
|
||||
|
||||
assign(target, transition.params.property, result, offset);
|
||||
}
|
||||
|
||||
function interpolateScalars(start: number | number[], end: number | number[] | undefined, t: number, noise: number) {
|
||||
if (Array.isArray(start)) {
|
||||
const ret = Array.from<number>({ length: start.length }).fill(0.1);
|
||||
if (!end || !Array.isArray(end)) {
|
||||
for (let i = 0; i < start.length; i++) {
|
||||
ret[i] = interpolateScalar(start[i], end, t, noise);
|
||||
}
|
||||
return ret;
|
||||
}
|
||||
|
||||
for (let i = 0; i < start.length; i++) {
|
||||
ret[i] = interpolateScalar(start[i], end[i], t, noise);
|
||||
}
|
||||
return ret;
|
||||
}
|
||||
|
||||
if (Array.isArray(end)) {
|
||||
const ret = Array.from<number>({ length: end.length }).fill(0.1);
|
||||
for (let i = 0; i < end.length; i++) {
|
||||
ret[i] = interpolateScalar(start, end[i], t, noise);
|
||||
}
|
||||
return ret;
|
||||
}
|
||||
|
||||
return interpolateScalar(start, end, t, noise);
|
||||
}
|
||||
|
||||
function interpolateScalar(start: number, end: number | undefined, t: number, noise: number) {
|
||||
let v = typeof end === 'number' ? lerp(start, end, t) : start;
|
||||
if (noise) {
|
||||
v += (Math.random() - 0.5) * noise;
|
||||
}
|
||||
return v;
|
||||
}
|
||||
|
||||
const InterpolateVectorsState = {
|
||||
start: Vec3(),
|
||||
end: Vec3(),
|
||||
v: Vec3(),
|
||||
};
|
||||
function interpolateVectors(start: number[], end: number[] | undefined, t: number, noise: number, isSpherical: boolean) {
|
||||
if ((!end || start === end) && !noise) return start;
|
||||
|
||||
const ret: number[] = Array.from<number>({ length: start.length }).fill(0.1);
|
||||
|
||||
for (let i = 0; i < start.length; i += 3) {
|
||||
const s = Vec3.fromArray(InterpolateVectorsState.start, start, i);
|
||||
|
||||
let v: Vec3;
|
||||
if (end) {
|
||||
const e = Vec3.fromArray(InterpolateVectorsState.end, end, i);
|
||||
v = isSpherical
|
||||
? Vec3.slerp(InterpolateVectorsState.v, s, e, t)
|
||||
: Vec3.lerp(InterpolateVectorsState.v, s, e, t);
|
||||
} else {
|
||||
v = Vec3.clone(s);
|
||||
}
|
||||
|
||||
if (noise && t <= 1 - EPSILON) {
|
||||
Vec3.random(Vec3Noise, noise);
|
||||
Vec3.add(v, v, Vec3Noise);
|
||||
}
|
||||
|
||||
Vec3.toArray(v, ret, i);
|
||||
}
|
||||
|
||||
return ret;
|
||||
}
|
||||
|
||||
const Vec3Noise = Vec3();
|
||||
function interpolateVec3(start: Vec3, end: Vec3 | undefined, t: number, noise: number, isSpherical: boolean) {
|
||||
if ((!end || start === end) && !noise) return start;
|
||||
|
||||
let v: Vec3;
|
||||
|
||||
if (end) {
|
||||
v = isSpherical
|
||||
? Vec3.slerp(Vec3(), start, end, t)
|
||||
: Vec3.lerp(Vec3(), start, end, t);
|
||||
} else {
|
||||
v = Vec3.clone(start);
|
||||
}
|
||||
|
||||
if (noise && t <= 1 - EPSILON) {
|
||||
Vec3.random(Vec3Noise, noise);
|
||||
Vec3.add(v, v, Vec3Noise);
|
||||
}
|
||||
return v;
|
||||
}
|
||||
|
||||
const RotationState = {
|
||||
start: Quat(),
|
||||
end: Quat(),
|
||||
v: Quat(),
|
||||
noise: Quat(),
|
||||
axis: Vec3(),
|
||||
temp: Mat4(),
|
||||
};
|
||||
function interpolateRotation(start: Mat3, end: Mat3 | undefined, t: number, noise: number, cache: InterpolationCacheEntry) {
|
||||
if ((!end || start === end) && !noise) return start;
|
||||
|
||||
if (end) {
|
||||
if (!cache.rotation) {
|
||||
cache.rotation = {
|
||||
...relativeAxisAngle(start, end),
|
||||
start: Quat.fromMat3(Quat(), start),
|
||||
end: Quat.fromMat3(Quat(), end),
|
||||
};
|
||||
}
|
||||
|
||||
const { axis, angle, start: startQ, end: endQ } = cache.rotation;
|
||||
|
||||
if (angle < 1e-6) {
|
||||
// start ≈ end: make a clean spin about the detected (or default) axis
|
||||
Quat.setAxisAngle(RotationState.v, axis, t * 2 * Math.PI); // Make a full turn
|
||||
} else {
|
||||
// Normal case: stick with your existing slerp between start/end
|
||||
Quat.slerp(RotationState.v, startQ, endQ, t);
|
||||
}
|
||||
} else {
|
||||
Quat.fromMat3(RotationState.v, start);
|
||||
}
|
||||
|
||||
if (noise && t <= 1 - EPSILON) {
|
||||
Vec3.random(RotationState.axis, 1);
|
||||
Quat.setAxisAngle(RotationState.noise, RotationState.axis, 2 * Math.PI * noise * (Math.random() - 0.5));
|
||||
Quat.multiply(RotationState.v, RotationState.noise, RotationState.v);
|
||||
}
|
||||
Mat4.fromQuat(RotationState.temp, RotationState.v);
|
||||
return Mat3.fromMat4(Mat3(), RotationState.temp);
|
||||
}
|
||||
|
||||
function select(params: any, path: string | (string | number)[], offset: number) {
|
||||
if (typeof path === 'string') {
|
||||
return params?.[path];
|
||||
}
|
||||
|
||||
let f = params;
|
||||
for (let i = offset; i < path.length; i++) {
|
||||
if (!f) break;
|
||||
f = f[path[i]];
|
||||
}
|
||||
|
||||
return f;
|
||||
}
|
||||
|
||||
function assign(params: any, path: string | (string | number)[], value: any, offset: number) {
|
||||
if (!params) return;
|
||||
|
||||
if (typeof path === 'string') {
|
||||
params[path] = value;
|
||||
return;
|
||||
}
|
||||
|
||||
let f = params;
|
||||
for (let i = offset; i < path.length; i++) {
|
||||
if (!f) break;
|
||||
if (i === path.length - 1) {
|
||||
f[path[i]] = value;
|
||||
} else {
|
||||
f = f[path[i]];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
function makeNodeMap(tree: Tree, map: Map<string, (string | number)[]>, currentPath: (string | number)[]) {
|
||||
if (tree.ref) {
|
||||
map.set(tree.ref, [...currentPath]);
|
||||
}
|
||||
|
||||
if (!tree.children) return map;
|
||||
|
||||
currentPath.push('children');
|
||||
for (let i = 0; i < tree.children.length; i++) {
|
||||
const child = tree.children[i];
|
||||
currentPath.push(i);
|
||||
makeNodeMap(child, map, currentPath);
|
||||
currentPath.pop();
|
||||
}
|
||||
currentPath.pop();
|
||||
|
||||
return map;
|
||||
}
|
||||
|
||||
function makePaletteFunction(props: MVSAnimationNode<'interpolate'>, start: ColorT | undefined | null, end: ColorT | undefined | null): ((value: number) => Color) | undefined {
|
||||
if (props.params.kind !== 'color') return undefined;
|
||||
|
||||
const params = props.params.palette
|
||||
? palettePropsFromMVSPalette(props.params.palette)
|
||||
: palettePropsFromMVSPalette({ kind: 'continuous', colors: [start ?? 'black', end ?? start ?? 'black'] });
|
||||
if (params.name === 'discrete') return makePaletteFunctionDiscrete(params.params);
|
||||
if (params.name === 'continuous') return makePaletteFunctionContinuous(params.params);
|
||||
throw new Error(`NotImplementedError: makePaletteFunction for ${(props as any).name}`);
|
||||
}
|
||||
|
||||
|
||||
function makePaletteFunctionDiscrete(props: MVSDiscretePaletteProps): (value: number) => Color {
|
||||
const defaultColor = Color(0x0);
|
||||
if (props.colors.length === 0) return () => defaultColor;
|
||||
|
||||
return (value: number) => {
|
||||
const x = clamp(value, 0, 1);
|
||||
for (let i = props.colors.length - 1; i >= 0; i--) {
|
||||
const { color, fromValue, toValue } = props.colors[i];
|
||||
if (fromValue <= x && x <= toValue) return color;
|
||||
}
|
||||
return defaultColor;
|
||||
};
|
||||
}
|
||||
|
||||
function makePaletteFunctionContinuous(props: MVSContinuousPaletteProps): (value: number) => Color {
|
||||
const defaultColor = Color(0x0);
|
||||
const { colors, checkpoints } = makeContinuousPaletteCheckpoints(props);
|
||||
if (colors.length === 0) return () => defaultColor;
|
||||
|
||||
const underflowColor = props.setUnderflowColor ? props.underflowColor : defaultColor;
|
||||
const overflowColor = props.setOverflowColor ? props.overflowColor : defaultColor;
|
||||
|
||||
return (value: number) => {
|
||||
const x = clamp(value, 0, 1);
|
||||
const gteIdx = SortedArray.findPredecessorIndex(checkpoints, x); // Index of the first greater or equal checkpoint
|
||||
if (gteIdx === 0) {
|
||||
if (x === checkpoints[0]) return colors[0];
|
||||
else return underflowColor;
|
||||
}
|
||||
if (gteIdx === checkpoints.length) {
|
||||
return overflowColor;
|
||||
}
|
||||
const q = (x - checkpoints[gteIdx - 1]) / (checkpoints[gteIdx] - checkpoints[gteIdx - 1]);
|
||||
return Color.interpolate(colors[gteIdx - 1], colors[gteIdx], q);
|
||||
};
|
||||
}
|
||||
|
||||
const RelativeAxisAngleState = {
|
||||
Rt: Mat3(),
|
||||
R: Mat3(),
|
||||
};
|
||||
function relativeAxisAngle(start: Mat3, end: Mat3): { axis: Vec3, angle: number } {
|
||||
// R_rel = end * start^T
|
||||
const R0 = start, R1 = end;
|
||||
const Rt = Mat3.transpose(RelativeAxisAngleState.Rt, R0);
|
||||
const R = Mat3.mul(RelativeAxisAngleState.R, R1, Rt);
|
||||
|
||||
const tr = R[0] + R[4] + R[8]; // trace
|
||||
let angle = Math.acos(clamp((tr - 1) * 0.5, -1, 1)); // in [0, π]
|
||||
const axis = Vec3();
|
||||
|
||||
const eps = 1e-6;
|
||||
const sinA = Math.sin(angle);
|
||||
|
||||
if (angle < eps) {
|
||||
// Near identity: axis undefined; return any unit axis (choose something stable)
|
||||
Vec3.set(axis, 0, 0, 1);
|
||||
angle = 0.0;
|
||||
return { axis, angle };
|
||||
}
|
||||
|
||||
if (Math.PI - angle > 1e-4) {
|
||||
// General case
|
||||
axis[0] = (R[5] - R[7]) / (2 * sinA); // (r32 - r23)
|
||||
axis[1] = (R[6] - R[2]) / (2 * sinA); // (r13 - r31)
|
||||
axis[2] = (R[1] - R[3]) / (2 * sinA); // (r21 - r12)
|
||||
Vec3.normalize(axis, axis);
|
||||
return { axis, angle };
|
||||
}
|
||||
|
||||
// angle ~ π: use diagonal-based extraction for stability
|
||||
// Compute squared components then pick the largest to avoid precision loss
|
||||
const xx = Math.max(0, (R[0] + 1) * 0.5);
|
||||
const yy = Math.max(0, (R[4] + 1) * 0.5);
|
||||
const zz = Math.max(0, (R[8] + 1) * 0.5);
|
||||
|
||||
let x = Math.sqrt(xx), y = Math.sqrt(yy), z = Math.sqrt(zz);
|
||||
|
||||
if (x >= y && x >= z) {
|
||||
x = Math.max(x, 1e-8);
|
||||
y = (R[1] + R[3]) / (4 * x);
|
||||
z = (R[2] + R[6]) / (4 * x);
|
||||
Vec3.set(axis, x, y, z);
|
||||
} else if (y >= x && y >= z) {
|
||||
y = Math.max(y, 1e-8);
|
||||
x = (R[1] + R[3]) / (4 * y);
|
||||
z = (R[5] + R[7]) / (4 * y);
|
||||
Vec3.set(axis, x, y, z);
|
||||
} else {
|
||||
z = Math.max(z, 1e-8);
|
||||
x = (R[2] + R[6]) / (4 * z);
|
||||
y = (R[5] + R[7]) / (4 * z);
|
||||
Vec3.set(axis, x, y, z);
|
||||
}
|
||||
|
||||
Vec3.normalize(axis, axis);
|
||||
return { axis, angle: Math.PI };
|
||||
}
|
||||
@@ -100,7 +100,10 @@ export type ElementOfSet<S> = S extends Set<infer T> ? T : never
|
||||
|
||||
/** Convert `colorString` (either X11 color name like 'magenta' or hex code like '#ff00ff') to Color.
|
||||
* Return `undefined` if `colorString` cannot be converted. */
|
||||
export function decodeColor(colorString: string | undefined | null): Color | undefined {
|
||||
export function decodeColor(colorString: string | number | undefined | null): Color | undefined {
|
||||
if (typeof colorString === 'number') {
|
||||
return Color(colorString);
|
||||
}
|
||||
return _decodeColor(colorString);
|
||||
}
|
||||
|
||||
@@ -149,4 +152,25 @@ export function collectMVSReferences<T extends StateObject.Ctor>(type: T[], depe
|
||||
}
|
||||
|
||||
return ret;
|
||||
}
|
||||
|
||||
export function getMVSReferenceObject<T extends StateObject.Ctor>(type: T[], dependencies: Record<string, StateObject> | undefined, ref: string): StateObject | undefined {
|
||||
if (!dependencies) return undefined;
|
||||
|
||||
for (const key of Object.keys(dependencies)) {
|
||||
const o = dependencies[key];
|
||||
let okType = false;
|
||||
for (const t of type) {
|
||||
if (t.is(o)) {
|
||||
okType = true;
|
||||
break;
|
||||
}
|
||||
}
|
||||
if (!okType || !o.tags) continue;
|
||||
for (const tag of o.tags) {
|
||||
if (tag.startsWith('mvs-ref:')) {
|
||||
if (tag.substring(8) === ref) return o;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
@@ -46,7 +46,7 @@ export function loadTreeVirtual<TTree extends Tree, TContext>(
|
||||
) {
|
||||
const updateRoot: UpdateTarget = UpdateTarget.create(plugin, options?.replaceExisting ?? false);
|
||||
loadTreeInUpdate(updateRoot, tree, loadingActions, context, options);
|
||||
const stateTree: StateTree = updateRoot.update.getTree();
|
||||
const stateTree: StateTree = updateRoot.update.getTree({ useHashVersion: true });
|
||||
const stateSnapshot: State.Snapshot = { tree: StateTree.toJSON(stateTree) };
|
||||
const pluginStateSnapshot: PluginState.Snapshot = { id: UUID.create22(), data: stateSnapshot };
|
||||
return pluginStateSnapshot;
|
||||
|
||||
@@ -62,6 +62,19 @@ export function transformFromRotationTranslation(rotation: number[] | null | und
|
||||
return T;
|
||||
}
|
||||
|
||||
export function decomposeRotationMatrix(rotation: number[] | null | undefined) {
|
||||
if (rotation && rotation.length !== 9) throw new Error(`'rotation' param for 'transform' node must be array of 9 elements, found ${rotation}`);
|
||||
if (rotation) {
|
||||
const rotMatrix = Mat3.fromArray(Mat3(), rotation, 0);
|
||||
ensureRotationMatrix(rotMatrix, rotMatrix);
|
||||
const quat = Quat.fromMat3(Quat(), rotMatrix);
|
||||
const axis = Vec3();
|
||||
const angle = Quat.getAxisAngle(axis, quat) * 180 / Math.PI;
|
||||
return { axis, angle };
|
||||
}
|
||||
return { axis: Vec3.create(1, 0, 0), angle: 0 };
|
||||
}
|
||||
|
||||
/** Adjust values in a close-to-rotation matrix `a` to ensure it is a proper rotation matrix
|
||||
* (i.e. its columns and rows are orthonormal and determinant equal to 1, within available precission). */
|
||||
function ensureRotationMatrix(out: Mat3, a: Mat3) {
|
||||
@@ -111,11 +124,32 @@ function transformProps(node: MolstarSubtree, kind: 'transform' | 'instance') {
|
||||
for (const transform of transforms) {
|
||||
let matrix: Mat4 | undefined = transform.params.matrix as Mat4 | undefined;
|
||||
if (!matrix) {
|
||||
const { rotation, translation } = transform.params;
|
||||
const { rotation, translation, rotation_center } = transform.params;
|
||||
if (rotation_center) {
|
||||
const axisAngle = decomposeRotationMatrix(rotation);
|
||||
result.push({
|
||||
params: {
|
||||
transform: {
|
||||
name: 'components',
|
||||
params: {
|
||||
translation: translation ? Vec3.fromArray(Vec3(), translation, 0) : Vec3.create(0, 0, 0),
|
||||
angle: axisAngle.angle,
|
||||
axis: axisAngle.axis,
|
||||
rotationCenter: rotation_center === 'centroid'
|
||||
? { name: 'centroid', params: {} }
|
||||
: { name: 'point', params: { point: Vec3.fromArray(Vec3(), rotation_center, 0) } }
|
||||
}
|
||||
}
|
||||
},
|
||||
ref: transform.ref
|
||||
});
|
||||
continue;
|
||||
}
|
||||
matrix = transformFromRotationTranslation(rotation, translation);
|
||||
}
|
||||
result.push({ params: { transform: { name: 'matrix', params: { data: matrix, transpose: false } } }, ref: transform.ref });
|
||||
}
|
||||
|
||||
return result;
|
||||
}
|
||||
|
||||
@@ -335,10 +369,20 @@ function representationPropsBase(node: MolstarSubtree<'representation'>): Partia
|
||||
type: { name: 'cartoon', params: { alpha, tubularHelices: params.tubular_helices } },
|
||||
sizeTheme: { name: 'uniform', params: { value: params.size_factor } },
|
||||
};
|
||||
case 'backbone':
|
||||
return {
|
||||
type: { name: 'backbone', params: { alpha } },
|
||||
sizeTheme: { name: 'uniform', params: { value: params.size_factor } },
|
||||
};
|
||||
case 'ball_and_stick':
|
||||
return {
|
||||
type: { name: 'ball-and-stick', params: { sizeFactor: (params.size_factor ?? 1) * 0.5, sizeAspectRatio: 0.5, alpha, ignoreHydrogens: params.ignore_hydrogens } },
|
||||
};
|
||||
case 'line':
|
||||
return {
|
||||
type: { name: 'line', params: { alpha, ignoreHydrogens: params.ignore_hydrogens } },
|
||||
sizeTheme: { name: 'uniform', params: { value: params.size_factor } },
|
||||
};
|
||||
case 'spacefill':
|
||||
return {
|
||||
type: { name: 'spacefill', params: { alpha, ignoreHydrogens: params.ignore_hydrogens } },
|
||||
@@ -348,11 +392,15 @@ function representationPropsBase(node: MolstarSubtree<'representation'>): Partia
|
||||
return {
|
||||
type: { name: 'carbohydrate', params: { alpha, sizeFactor: params.size_factor ?? 1 } },
|
||||
};
|
||||
case 'surface':
|
||||
case 'surface': {
|
||||
return {
|
||||
type: { name: 'molecular-surface', params: { alpha, ignoreHydrogens: params.ignore_hydrogens } },
|
||||
type: {
|
||||
name: params.surface_type === 'gaussian' ? 'gaussian-surface' : 'molecular-surface',
|
||||
params: { alpha, ignoreHydrogens: params.ignore_hydrogens }
|
||||
},
|
||||
sizeTheme: { name: 'physical', params: { scale: params.size_factor } },
|
||||
};
|
||||
}
|
||||
default:
|
||||
throw new Error('NotImplementedError');
|
||||
}
|
||||
@@ -509,7 +557,7 @@ function appliesColorToWholeRepr(node: MolstarNode<'color' | 'color_from_uri' |
|
||||
|
||||
const FALLBACK_COLOR = decodeColor(DefaultColor)!;
|
||||
|
||||
function palettePropsFromMVSPalette(palette: MolstarNode<'color_from_uri' | 'color_from_source'>['params']['palette']): MVSAnnotationColorThemeProps['palette'] {
|
||||
export function palettePropsFromMVSPalette(palette: MolstarNode<'color_from_uri' | 'color_from_source'>['params']['palette']): MVSAnnotationColorThemeProps['palette'] {
|
||||
if (!palette) {
|
||||
return { name: 'direct', params: {} };
|
||||
}
|
||||
|
||||
@@ -8,15 +8,17 @@
|
||||
|
||||
import { PluginStateSnapshotManager } from '../../mol-plugin-state/manager/snapshots';
|
||||
import { PluginStateObject } from '../../mol-plugin-state/objects';
|
||||
import { Download, ParseCcp4, ParseCif } from '../../mol-plugin-state/transforms/data';
|
||||
import { CustomModelProperties, CustomStructureProperties, ModelFromTrajectory, StructureComponent, StructureFromModel, TrajectoryFromMmCif, TrajectoryFromPDB } from '../../mol-plugin-state/transforms/model';
|
||||
import { Download, ParseCif, ParseCcp4 } from '../../mol-plugin-state/transforms/data';
|
||||
import { CoordinatesFromLammpstraj, CoordinatesFromXtc, CustomModelProperties, CustomStructureProperties, ModelFromTrajectory, StructureComponent, StructureFromModel, TrajectoryFromGRO, TrajectoryFromLammpsTrajData, TrajectoryFromMmCif, TrajectoryFromMOL, TrajectoryFromMOL2, TrajectoryFromPDB, TrajectoryFromSDF, TrajectoryFromXYZ } from '../../mol-plugin-state/transforms/model';
|
||||
import { StructureRepresentation3D, VolumeRepresentation3D } from '../../mol-plugin-state/transforms/representation';
|
||||
import { VolumeFromCcp4, VolumeFromDensityServerCif } from '../../mol-plugin-state/transforms/volume';
|
||||
import { PluginCommands } from '../../mol-plugin/commands';
|
||||
import { PluginContext } from '../../mol-plugin/context';
|
||||
import { StateObjectSelector } from '../../mol-state';
|
||||
import { PluginState } from '../../mol-plugin/state';
|
||||
import { StateObjectSelector, StateTree } from '../../mol-state';
|
||||
import { RuntimeContext, Task } from '../../mol-task';
|
||||
import { MolViewSpec } from './behavior';
|
||||
import { createPluginStateSnapshotCamera, modifyCanvasProps } from './camera';
|
||||
import { createPluginStateSnapshotCamera, modifyCanvasProps, resetCanvasProps } from './camera';
|
||||
import { MVSAnnotationsProvider } from './components/annotation-prop';
|
||||
import { MVSAnnotationStructureComponent } from './components/annotation-structure-component';
|
||||
import { MVSAnnotationTooltipsProvider } from './components/annotation-tooltips-prop';
|
||||
@@ -24,15 +26,18 @@ import { CustomLabelProps, CustomLabelRepresentationProvider } from './component
|
||||
import { CustomTooltipsProvider } from './components/custom-tooltips-prop';
|
||||
import { IsMVSModelProps, IsMVSModelProvider } from './components/is-mvs-model-prop';
|
||||
import { getPrimitiveStructureRefs, MVSBuildPrimitiveShape, MVSDownloadPrimitiveData, MVSInlinePrimitiveData, MVSShapeRepresentation3D } from './components/primitives';
|
||||
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 { LoadingActions, LoadingExtension, loadTreeVirtual, UpdateTarget } from './load-generic';
|
||||
import { AnnotationFromSourceKind, AnnotationFromUriKind, collectAnnotationReferences, collectAnnotationTooltips, collectInlineLabels, collectInlineTooltips, colorThemeForNode, componentFromXProps, componentPropsFromSelector, isPhantomComponent, labelFromXProps, makeNearestReprMap, prettyNameFromSelector, representationProps, structureProps, transformAndInstantiateStructure, transformAndInstantiateVolume, volumeColorThemeForNode, volumeRepresentationProps } from './load-helpers';
|
||||
import { MVSData, MVSData_States, SnapshotMetadata } from './mvs-data';
|
||||
import { MVSData, MVSData_States, Snapshot, SnapshotMetadata } from './mvs-data';
|
||||
import { MVSAnimationNode } from './tree/animation/animation-tree';
|
||||
import { validateTree } from './tree/generic/tree-schema';
|
||||
import { convertMvsToMolstar, mvsSanityCheck } from './tree/molstar/conversion';
|
||||
import { MolstarNode, MolstarNodeParams, MolstarSubtree, MolstarTree, MolstarTreeSchema } from './tree/molstar/molstar-tree';
|
||||
import { type MVSTree, MVSTreeSchema } from './tree/mvs/mvs-tree';
|
||||
import { MVSTreeSchema } from './tree/mvs/mvs-tree';
|
||||
|
||||
|
||||
export interface MVSLoadOptions {
|
||||
@@ -49,12 +54,21 @@ export interface MVSLoadOptions {
|
||||
doNotReportErrors?: boolean
|
||||
}
|
||||
|
||||
export function loadMVS(plugin: PluginContext, data: MVSData, options: MVSLoadOptions = {}) {
|
||||
const task = Task.create('Load MVS', ctx => _loadMVS(ctx, plugin, data, options));
|
||||
return plugin.runTask(task);
|
||||
}
|
||||
|
||||
/** Load a MolViewSpec (MVS) state(s) into the Mol* plugin as plugin state snapshots. */
|
||||
export async function loadMVS(plugin: PluginContext, data: MVSData, options: MVSLoadOptions = {}) {
|
||||
async function _loadMVS(ctx: RuntimeContext, plugin: PluginContext, data: MVSData, options: MVSLoadOptions = {}) {
|
||||
plugin.errorContext.clear('mvs');
|
||||
try {
|
||||
const mvsExtensionLoaded = plugin.state.hasBehavior(MolViewSpec);
|
||||
if (!mvsExtensionLoaded) throw new Error('MolViewSpec extension is not loaded.');
|
||||
|
||||
// Reset canvas props to default so that modifyCanvasProps works as expected
|
||||
resetCanvasProps(plugin);
|
||||
|
||||
// console.log(`MVS tree:\n${MVSData.toPrettyString(data)}`)
|
||||
const multiData: MVSData_States = data.kind === 'multiple' ? data : MVSData.stateToStates(data);
|
||||
const entries: PluginStateSnapshotManager.Entry[] = [];
|
||||
@@ -68,11 +82,16 @@ export async function loadMVS(plugin: PluginContext, data: MVSData, options: MVS
|
||||
const entry = molstarTreeToEntry(
|
||||
plugin,
|
||||
molstarTree,
|
||||
snapshot.root,
|
||||
snapshot.animation,
|
||||
{ ...snapshot.metadata, previousTransitionDurationMs: previousSnapshot.metadata.transition_duration_ms },
|
||||
options
|
||||
);
|
||||
await assignStateTransition(ctx, plugin, entry, snapshot, options, i, multiData.snapshots.length);
|
||||
entries.push(entry);
|
||||
|
||||
if (ctx.shouldUpdate) {
|
||||
await ctx.update({ message: 'Loading MVS...', current: i, max: multiData.snapshots.length });
|
||||
}
|
||||
}
|
||||
if (!options.appendSnapshots) {
|
||||
plugin.managers.snapshot.clear();
|
||||
@@ -80,6 +99,7 @@ export async function loadMVS(plugin: PluginContext, data: MVSData, options: MVS
|
||||
for (const entry of entries) {
|
||||
plugin.managers.snapshot.add(entry);
|
||||
}
|
||||
|
||||
if (entries.length > 0) {
|
||||
await PluginCommands.State.Snapshots.Apply(plugin, { id: entries[0].snapshot.id });
|
||||
}
|
||||
@@ -101,18 +121,55 @@ export async function loadMVS(plugin: PluginContext, data: MVSData, options: MVS
|
||||
}
|
||||
}
|
||||
|
||||
async function assignStateTransition(ctx: RuntimeContext, plugin: PluginContext, parentEntry: PluginStateSnapshotManager.Entry, parent: Snapshot, options: MVSLoadOptions, snapshotIndex: number, snapshotCount: number) {
|
||||
const transitions = await generateStateTransition(ctx, parent, snapshotIndex, snapshotCount);
|
||||
if (!transitions?.frames.length) return;
|
||||
|
||||
const animation: PluginState.StateTransition = {
|
||||
autoplay: !!transitions.tree.params?.autoplay,
|
||||
loop: !!transitions.tree.params?.loop,
|
||||
frames: [],
|
||||
};
|
||||
|
||||
for (let i = 0; i < transitions.frames.length; i++) {
|
||||
const frame = transitions.frames[i];
|
||||
const molstarTree = convertMvsToMolstar(frame, options.sourceUrl);
|
||||
const entry = molstarTreeToEntry(
|
||||
plugin,
|
||||
molstarTree,
|
||||
parent.animation,
|
||||
{ ...parent.metadata, previousTransitionDurationMs: transitions.frametimeMs },
|
||||
options
|
||||
);
|
||||
|
||||
StateTree.reuseTransformParams(entry.snapshot.data!.tree, parentEntry.snapshot.data!.tree);
|
||||
|
||||
animation.frames.push({
|
||||
durationInMs: transitions.frametimeMs,
|
||||
data: entry.snapshot.data!,
|
||||
camera: transitions.tree.params?.include_camera ? entry.snapshot.camera : undefined,
|
||||
canvas3d: transitions.tree.params?.include_canvas ? entry.snapshot.canvas3d : undefined,
|
||||
});
|
||||
|
||||
if (ctx.shouldUpdate) {
|
||||
await ctx.update({ message: `Loading animation for snapshot ${snapshotIndex + 1}/${snapshotCount}...`, current: i + 1, max: transitions.frames.length });
|
||||
}
|
||||
}
|
||||
|
||||
parentEntry.snapshot.transition = animation;
|
||||
}
|
||||
|
||||
function molstarTreeToEntry(
|
||||
plugin: PluginContext,
|
||||
tree: MolstarTree,
|
||||
mvsTree: MVSTree,
|
||||
animation: MVSAnimationNode<'animation'> | undefined,
|
||||
metadata: SnapshotMetadata & { previousTransitionDurationMs?: number },
|
||||
options: { keepCamera?: boolean, extensions?: MolstarLoadingExtension<any>[] }
|
||||
) {
|
||||
const context = MolstarLoadingContext.create();
|
||||
const snapshot = loadTreeVirtual(plugin, tree, MolstarLoadingActions, context, { replaceExisting: true, extensions: options?.extensions ?? BuiltinLoadingExtensions });
|
||||
snapshot.canvas3d = {
|
||||
props: plugin.canvas3d ? modifyCanvasProps(plugin.canvas3d.props, context.canvas, mvsTree.custom) : undefined,
|
||||
props: plugin.canvas3d ? modifyCanvasProps(plugin.canvas3d.props, context.canvas, animation) : undefined,
|
||||
};
|
||||
if (!options?.keepCamera) {
|
||||
snapshot.camera = createPluginStateSnapshotCamera(plugin, context, metadata);
|
||||
@@ -165,31 +222,72 @@ const MolstarLoadingActions: LoadingActions<MolstarTree, MolstarLoadingContext>
|
||||
},
|
||||
parse(updateParent: UpdateTarget, node: MolstarNode<'parse'>): UpdateTarget | undefined {
|
||||
const format = node.params.format;
|
||||
if (format === 'cif') {
|
||||
return UpdateTarget.apply(updateParent, ParseCif, {});
|
||||
} else if (format === 'pdb') {
|
||||
return updateParent;
|
||||
} else if (format === 'map') {
|
||||
return UpdateTarget.apply(updateParent, ParseCcp4, {});
|
||||
} else {
|
||||
console.error(`Unknown format in "parse" node: "${format}"`);
|
||||
return undefined;
|
||||
switch (format) {
|
||||
case 'cif':
|
||||
return UpdateTarget.apply(updateParent, ParseCif, {});
|
||||
case 'pdb':
|
||||
case 'pdbqt':
|
||||
case 'gro':
|
||||
case 'xyz':
|
||||
case 'mol':
|
||||
case 'sdf':
|
||||
case 'mol2':
|
||||
case 'xtc':
|
||||
case 'lammpstrj':
|
||||
return updateParent;
|
||||
case 'map':
|
||||
return UpdateTarget.apply(updateParent, ParseCcp4, {});
|
||||
default:
|
||||
console.error(`Unknown format in "parse" node: "${format}"`);
|
||||
return undefined;
|
||||
}
|
||||
},
|
||||
coordinates(updateParent: UpdateTarget, node: MolstarNode<'coordinates'>): UpdateTarget | undefined {
|
||||
const format = node.params.format;
|
||||
switch (format) {
|
||||
case 'xtc':
|
||||
return UpdateTarget.apply(updateParent, CoordinatesFromXtc);
|
||||
case 'lammpstrj':
|
||||
return UpdateTarget.apply(updateParent, CoordinatesFromLammpstraj);
|
||||
default:
|
||||
console.error(`Unknown format in "coordinates" node: "${format}"`);
|
||||
return undefined;
|
||||
}
|
||||
},
|
||||
trajectory(updateParent: UpdateTarget, node: MolstarNode<'trajectory'>): UpdateTarget | undefined {
|
||||
const format = node.params.format;
|
||||
if (format === 'cif') {
|
||||
return UpdateTarget.apply(updateParent, TrajectoryFromMmCif, {
|
||||
blockHeader: node.params.block_header ?? '', // Must set to '' because just undefined would get overwritten by createDefaults
|
||||
blockIndex: node.params.block_index ?? undefined,
|
||||
});
|
||||
} else if (format === 'pdb') {
|
||||
return UpdateTarget.apply(updateParent, TrajectoryFromPDB, {});
|
||||
} else {
|
||||
console.error(`Unknown format in "trajectory" node: "${format}"`);
|
||||
return undefined;
|
||||
switch (format) {
|
||||
case 'cif':
|
||||
return UpdateTarget.apply(updateParent, TrajectoryFromMmCif, {
|
||||
blockHeader: node.params.block_header ?? '', // Must set to '' because just undefined would get overwritten by createDefaults
|
||||
blockIndex: node.params.block_index ?? undefined,
|
||||
});
|
||||
case 'pdb':
|
||||
case 'pdbqt':
|
||||
return UpdateTarget.apply(updateParent, TrajectoryFromPDB, { isPdbqt: format === 'pdbqt' });
|
||||
case 'gro':
|
||||
return UpdateTarget.apply(updateParent, TrajectoryFromGRO);
|
||||
case 'xyz':
|
||||
return UpdateTarget.apply(updateParent, TrajectoryFromXYZ);
|
||||
case 'mol':
|
||||
return UpdateTarget.apply(updateParent, TrajectoryFromMOL);
|
||||
case 'sdf':
|
||||
return UpdateTarget.apply(updateParent, TrajectoryFromSDF);
|
||||
case 'mol2':
|
||||
return UpdateTarget.apply(updateParent, TrajectoryFromMOL2);
|
||||
case 'lammpstrj':
|
||||
return UpdateTarget.apply(updateParent, TrajectoryFromLammpsTrajData);
|
||||
default:
|
||||
console.error(`Unknown format in "trajectory" node: "${format}"`);
|
||||
return undefined;
|
||||
}
|
||||
},
|
||||
trajectory_with_coordinates(updateParent: UpdateTarget, node: MolstarNode<'trajectory_with_coordinates'>): UpdateTarget | undefined {
|
||||
const result = UpdateTarget.apply(updateParent, MVSTrajectoryWithCoordinates, {
|
||||
coordinatesRef: node.params.coordinates_ref,
|
||||
});
|
||||
return UpdateTarget.setMvsDependencies(result, [node.params.coordinates_ref]);
|
||||
},
|
||||
model(updateParent: UpdateTarget, node: MolstarSubtree<'model'>, context: MolstarLoadingContext): UpdateTarget {
|
||||
const annotations = collectAnnotationReferences(node, context);
|
||||
const model = UpdateTarget.apply(updateParent, ModelFromTrajectory, {
|
||||
@@ -312,7 +410,7 @@ const MolstarLoadingActions: LoadingActions<MolstarTree, MolstarLoadingContext>
|
||||
},
|
||||
primitives(updateParent: UpdateTarget, tree: MolstarSubtree<'primitives'>, context: MolstarLoadingContext): UpdateTarget {
|
||||
const refs = getPrimitiveStructureRefs(tree);
|
||||
const data = UpdateTarget.apply(updateParent, MVSInlinePrimitiveData, { node: tree });
|
||||
const data = UpdateTarget.apply(updateParent, MVSInlinePrimitiveData, { node: tree as any });
|
||||
return applyPrimitiveVisuals(data, refs);
|
||||
},
|
||||
primitives_from_uri(updateParent: UpdateTarget, tree: MolstarNode<'primitives_from_uri'>, context: MolstarLoadingContext): UpdateTarget {
|
||||
|
||||
@@ -1,11 +1,13 @@
|
||||
/**
|
||||
* Copyright (c) 2023-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2023-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author Adam Midlik <midlik@gmail.com>
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
|
||||
import { treeValidationIssues } from './tree/generic/tree-schema';
|
||||
import { treeToString } from './tree/generic/tree-utils';
|
||||
import { MVSAnimationSchema, MVSAnimationTree } from './tree/animation/animation-tree';
|
||||
import { Root, createMVSBuilder } from './tree/mvs/mvs-builder';
|
||||
import { MVSTree, MVSTreeSchema } from './tree/mvs/mvs-tree';
|
||||
|
||||
@@ -53,6 +55,8 @@ export interface Snapshot {
|
||||
root: MVSTree,
|
||||
/** Associated metadata */
|
||||
metadata: SnapshotMetadata,
|
||||
/** Optional animation */
|
||||
animation?: MVSAnimationTree,
|
||||
}
|
||||
|
||||
/** MVSData with a single state */
|
||||
@@ -189,7 +193,14 @@ function majorVersion(semanticVersion: string | number): number | undefined {
|
||||
|
||||
function snapshotValidationIssues(snapshot: MVSData_State | Snapshot, options: { noExtra?: boolean } = {}): string[] | undefined {
|
||||
if (snapshot.root === undefined) return [`"root" missing in snapshot`];
|
||||
return treeValidationIssues(MVSTreeSchema, snapshot.root, options);
|
||||
const state = treeValidationIssues(MVSTreeSchema, snapshot.root, options);
|
||||
const animation = 'animation' in snapshot && snapshot.animation !== undefined
|
||||
? treeValidationIssues(MVSAnimationSchema, snapshot.animation, options)
|
||||
: undefined;
|
||||
if (state && animation) return [...state, ...animation];
|
||||
if (state) return state;
|
||||
if (animation) return animation;
|
||||
return undefined;
|
||||
}
|
||||
|
||||
/** Return the current universal time, in ISO format, e.g. '2023-11-24T10:45:49.873Z' */
|
||||
|
||||
142
src/extensions/mvs/tree/animation/animation-tree.ts
Normal file
142
src/extensions/mvs/tree/animation/animation-tree.ts
Normal file
@@ -0,0 +1,142 @@
|
||||
/**
|
||||
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
|
||||
import { bool, float, int, list, OptionalField, RequiredField, str, union, nullable, literal, ValueFor } from '../generic/field-schema';
|
||||
import { SimpleParamsSchema, UnionParamsSchema } from '../generic/params-schema';
|
||||
import { NodeFor, ParamsOfKind, SubtreeOfKind, TreeFor, TreeSchema } from '../generic/tree-schema';
|
||||
import { ColorT, ContinuousPalette, DiscretePalette, Matrix, Vector3 } from '../mvs/param-types';
|
||||
|
||||
const Easing = literal(
|
||||
'linear',
|
||||
'bounce-in', 'bounce-out', 'bounce-in-out',
|
||||
'circle-in', 'circle-out', 'circle-in-out',
|
||||
'cubic-in', 'cubic-out', 'cubic-in-out',
|
||||
'exp-in', 'exp-out', 'exp-in-out',
|
||||
'quad-in', 'quad-out', 'quad-in-out',
|
||||
'sin-in', 'sin-out', 'sin-in-out',
|
||||
);
|
||||
|
||||
export type MVSAnimationEasing = ValueFor<typeof Easing>;
|
||||
|
||||
const _Noise = {
|
||||
noise_magnitude: OptionalField(float, 0, 'Magnitude of the noise to apply to the interpolated value.')
|
||||
// support cummulative noise?
|
||||
};
|
||||
|
||||
const _Common = {
|
||||
target_ref: RequiredField(str, 'Reference to the node.'),
|
||||
property: RequiredField(union(str, list(union(str, int))), 'Value accessor.'),
|
||||
start_ms: OptionalField(float, 0, 'Start time of the transition in milliseconds.'),
|
||||
duration_ms: RequiredField(float, 'Duration of the transition in milliseconds.'),
|
||||
};
|
||||
|
||||
const _Frequency = {
|
||||
frequency: OptionalField(int, 1, 'Determines how many times the interpolation loops. Current T = frequency * t mod 1.'),
|
||||
alternate_direction: OptionalField(bool, false, 'Whether to alternate the direction of the interpolation for frequency > 1.'),
|
||||
};
|
||||
|
||||
const _Easing = {
|
||||
easing: OptionalField(Easing, 'linear', 'Easing function to use for the transition.'),
|
||||
};
|
||||
|
||||
const ScalarInterpolation = {
|
||||
..._Common,
|
||||
..._Frequency,
|
||||
..._Easing,
|
||||
start: OptionalField(nullable(union(float, list(float))), null, 'Start value. If a list of values is provided, each element will be interpolated separately. If unset, parent state value is used.'),
|
||||
end: OptionalField(nullable(union(float, list(float))), null, 'End value. If a list of values is provided, each element will be interpolated separately. If unset, only noise is applied.'),
|
||||
..._Noise,
|
||||
};
|
||||
|
||||
const Vec3Interpolation = {
|
||||
..._Common,
|
||||
..._Frequency,
|
||||
..._Easing,
|
||||
start: OptionalField(nullable(list(float)), null, 'Start value. If unset, parent state value is used. Must be array of length 3N (x1, y1, z1, x2, y2, z2, ...).'),
|
||||
end: OptionalField(nullable(list(float)), null, 'End value. Must be array of length 3N (x1, y1, z1, x2, y2, z2, ...). If unset, only noise is applied.'),
|
||||
spherical: OptionalField(bool, false, 'Whether to use spherical interpolation.'),
|
||||
..._Noise,
|
||||
};
|
||||
|
||||
const RotationMatrixInterpolation = {
|
||||
..._Common,
|
||||
..._Frequency,
|
||||
..._Easing,
|
||||
start: OptionalField(nullable(Matrix), null, 'Start value. If unset, parent state value is used.'),
|
||||
end: OptionalField(nullable(Matrix), null, 'End value. If unset, only noise is applied.'),
|
||||
..._Noise,
|
||||
};
|
||||
|
||||
const ColorInterpolation = {
|
||||
..._Common,
|
||||
..._Frequency,
|
||||
..._Easing,
|
||||
start: OptionalField(nullable(ColorT), null, 'Start value. If unset, parent state value is used.'),
|
||||
end: OptionalField(nullable(ColorT), null, 'End value.'),
|
||||
palette: OptionalField(nullable(union(DiscretePalette, ContinuousPalette)), null, 'Palette to sample colors from. Overrides start and end values.'),
|
||||
};
|
||||
|
||||
const TransformationMatrixInterpolation = {
|
||||
..._Common,
|
||||
pivot: OptionalField(nullable(Vector3), null, 'Pivot point for rotation and scale.'),
|
||||
rotation_start: OptionalField(nullable(Matrix), null, 'Start rotation value. If unset, parent state value is used.'),
|
||||
rotation_end: OptionalField(nullable(Matrix), null, 'End rotation value. If unset, only noise is applied.'),
|
||||
rotation_noise_magnitude: OptionalField(float, 0, 'Magnitude of the noise to apply to the rotation.'),
|
||||
rotation_easing: OptionalField(Easing, 'linear', 'Easing function to use for the rotation.'),
|
||||
rotation_frequency: OptionalField(int, 1, 'Determines how many times the rotation interpolation loops. Current T = frequency * t mod 1.'),
|
||||
rotation_alternate_direction: OptionalField(bool, false, 'Whether to alternate the direction of the interpolation for frequency > 1.'),
|
||||
translation_start: OptionalField(nullable(Vector3), null, 'Start translation value. If unset, parent state value is used.'),
|
||||
translation_end: OptionalField(nullable(Vector3), null, 'End translation value. If unset, only noise is applied.'),
|
||||
translation_noise_magnitude: OptionalField(float, 0, 'Magnitude of the noise to apply to the translation.'),
|
||||
translation_easing: OptionalField(Easing, 'linear', 'Easing function to use for the translation.'),
|
||||
translation_frequency: OptionalField(int, 1, 'Determines how many times the translation interpolation loops. Current T = frequency * t mod 1.'),
|
||||
translation_alternate_direction: OptionalField(bool, false, 'Whether to alternate the direction of the interpolation for frequency > 1.'),
|
||||
scale_start: OptionalField(nullable(Vector3), null, 'Start scale value. If unset, parent state value is used.'),
|
||||
scale_end: OptionalField(nullable(Vector3), null, 'End scale value. If unset, only noise is applied.'),
|
||||
scale_noise_magnitude: OptionalField(float, 0, 'Magnitude of the noise to apply to the scale.'),
|
||||
scale_easing: OptionalField(Easing, 'linear', 'Easing function to use for the scale.'),
|
||||
scale_frequency: OptionalField(int, 1, 'Determines how many times the scale interpolation loops. Current T = frequency * t mod 1.'),
|
||||
scale_alternate_direction: OptionalField(bool, false, 'Whether to alternate the direction of the interpolation for frequency > 1.'),
|
||||
};
|
||||
|
||||
export const MVSAnimationSchema = TreeSchema({
|
||||
rootKind: 'animation',
|
||||
nodes: {
|
||||
animation: {
|
||||
description: 'Animation root node',
|
||||
parent: [],
|
||||
params: SimpleParamsSchema({
|
||||
frame_time_ms: OptionalField(float, 1000 / 60, 'Frame time in milliseconds'),
|
||||
duration_ms: OptionalField(nullable(float), null, 'Total duration of the animation. If not specified, computed as maximum of all transitions.'),
|
||||
autoplay: OptionalField(bool, true, 'Determines whether the animation should autoplay when a snapshot is loaded'),
|
||||
loop: OptionalField(bool, false, 'Determines whether the animation should loop when it reaches the end'),
|
||||
include_camera: OptionalField(bool, false, 'Determines whether the camera state should be included in the animation'),
|
||||
include_canvas: OptionalField(bool, false, 'Determines whether the canvas state should be included in the animation'),
|
||||
}),
|
||||
},
|
||||
interpolate: {
|
||||
description: 'This node enables interpolating between values',
|
||||
parent: ['animation'],
|
||||
params: UnionParamsSchema(
|
||||
'kind',
|
||||
'Interpolation kind',
|
||||
{
|
||||
scalar: SimpleParamsSchema(ScalarInterpolation),
|
||||
vec3: SimpleParamsSchema(Vec3Interpolation),
|
||||
rotation_matrix: SimpleParamsSchema(RotationMatrixInterpolation),
|
||||
transform_matrix: SimpleParamsSchema(TransformationMatrixInterpolation),
|
||||
color: SimpleParamsSchema(ColorInterpolation),
|
||||
},
|
||||
)
|
||||
}
|
||||
}
|
||||
});
|
||||
|
||||
export type MVSAnimationKind = keyof typeof MVSAnimationSchema.nodes
|
||||
export type MVSAnimationNode<TKind extends MVSAnimationKind = MVSAnimationKind> = NodeFor<typeof MVSAnimationSchema, TKind>
|
||||
export type MVSAnimationTree = TreeFor<typeof MVSAnimationSchema>
|
||||
export type MVSAnimationNodeParams<TKind extends MVSAnimationKind> = ParamsOfKind<MVSAnimationTree, TKind>
|
||||
export type MVSAnimationSubtree<TKind extends MVSAnimationKind = MVSAnimationKind> = SubtreeOfKind<MVSAnimationTree, TKind>
|
||||
@@ -6,10 +6,8 @@
|
||||
*/
|
||||
|
||||
import * as iots from 'io-ts';
|
||||
import { PathReporter } from "io-ts/lib/PathReporter.js";
|
||||
import { onelinerJsonString } from '../../../../mol-util/json';
|
||||
|
||||
|
||||
/** All types that can be used in tree node params.
|
||||
* Can be extended, this is just to list them all in one place and possibly catch some typing errors */
|
||||
type AllowedValueTypes = string | number | boolean | null | [number, number, number] | string[] | number[] | {};
|
||||
@@ -142,6 +140,41 @@ export function fieldValidationIssues<F extends Field>(field: F, value: any): st
|
||||
if (validation._tag === 'Right') {
|
||||
return undefined;
|
||||
} else {
|
||||
return PathReporter.report(validation);
|
||||
return reportErrors(validation.left);
|
||||
}
|
||||
}
|
||||
|
||||
// Inlining `reportErrors` instead of `import { PathReporter } from 'io-ts/PathReporter'`;
|
||||
// because it breaks Deno usage.
|
||||
|
||||
function reportErrors(errors: iots.Errors): string[] | undefined {
|
||||
if (errors.length === 0) return undefined;
|
||||
return errors.map(getMessage);
|
||||
}
|
||||
|
||||
function getMessage(e: iots.ValidationError) {
|
||||
return e.message !== undefined
|
||||
? e.message
|
||||
: `Invalid value ${stringifyError(e.value)} supplied to ${getContextPath(e.context)}`;
|
||||
}
|
||||
|
||||
function getContextPath(context: iots.ValidationError['context']) {
|
||||
return context.map(a => `${a.key}: ${a.type.name}`).join('/');
|
||||
}
|
||||
|
||||
function getFunctionName(f: Function & { displayName?: string }) {
|
||||
return f.displayName || f.name || `<function ${f.length}>`;
|
||||
}
|
||||
|
||||
function stringifyError(v: any) {
|
||||
if (typeof v === 'function') {
|
||||
return getFunctionName(v);
|
||||
}
|
||||
if (typeof v === 'number' && !isFinite(v)) {
|
||||
if (isNaN(v)) {
|
||||
return 'NaN';
|
||||
}
|
||||
return v > 0 ? 'Infinity' : '-Infinity';
|
||||
}
|
||||
return JSON.stringify(v);
|
||||
}
|
||||
@@ -86,7 +86,7 @@ export function copyTree<T extends Tree>(root: T): T {
|
||||
* nodes of kind `C` will be converted to `Y` with a child `Z` (original children moved to `Z`),
|
||||
* nodes of other kinds will just be copied. */
|
||||
export type ConversionRules<A extends Tree, B extends Tree> = {
|
||||
[kind in Kind<Subtree<A>>]?: (node: SubtreeOfKind<A, kind>, parent?: Subtree<A>) => Subtree<B>[]
|
||||
[kind in Kind<Subtree<A>>]?: (node: SubtreeOfKind<A, kind>, parent?: Subtree<A>) => { subtree: Subtree<B>[] }
|
||||
};
|
||||
|
||||
/** Apply a set of conversion rules to a tree to change to a different schema. */
|
||||
@@ -94,12 +94,12 @@ export function convertTree<A extends Tree, B extends Tree>(root: A, conversions
|
||||
const mapping = new Map<Subtree<A>, Subtree<B>>();
|
||||
let convertedRoot: Subtree<B>;
|
||||
dfs<A>(root, (node, parent) => {
|
||||
const conversion = conversions[node.kind as (typeof node)['kind']] as ((n: typeof node, p?: Subtree<A>) => Subtree<B>[]) | undefined;
|
||||
const conversion = conversions[node.kind as (typeof node)['kind']] as ((n: typeof node, p?: Subtree<A>) => { subtree: Subtree<B>[] }) | undefined;
|
||||
if (conversion) {
|
||||
const convertidos = conversion(node, parent);
|
||||
if (!parent && convertidos.length === 0) throw new Error('Cannot convert root to empty path');
|
||||
const converted = conversion(node, parent);
|
||||
if (!parent && converted?.subtree.length === 0) throw new Error('Cannot convert root to empty path');
|
||||
let convParent = parent ? mapping.get(parent) : undefined;
|
||||
for (const conv of convertidos) {
|
||||
for (const conv of converted.subtree) {
|
||||
if (convParent) {
|
||||
(convParent.children ??= []).push(conv);
|
||||
} else {
|
||||
@@ -153,12 +153,14 @@ export function addDefaults<S extends TreeSchema>(tree: TreeFor<S>, treeSchema:
|
||||
type TTree = TreeFor<S>;
|
||||
const rules: ConversionRules<TTree, TTree> = {};
|
||||
for (const kind in treeSchema.nodes) {
|
||||
rules[kind as Kind<Subtree<TTree>>] = node => [{
|
||||
kind: node.kind,
|
||||
params: addParamDefaults(treeSchema.nodes[kind].params, node.params as any),
|
||||
custom: node.custom,
|
||||
ref: node.ref,
|
||||
} as Node as any];
|
||||
rules[kind as Kind<Subtree<TTree>>] = node => ({
|
||||
subtree: [{
|
||||
kind: node.kind,
|
||||
params: addParamDefaults(treeSchema.nodes[kind].params, node.params as any),
|
||||
custom: node.custom,
|
||||
ref: node.ref,
|
||||
} as Node as any]
|
||||
});
|
||||
}
|
||||
return convertTree(tree, rules) as any;
|
||||
}
|
||||
|
||||
@@ -15,37 +15,76 @@ import { MolstarKind, MolstarNode, MolstarTree } from './molstar-tree';
|
||||
/** Convert `format` parameter of `parse` node in `MolstarTree`
|
||||
* into `format` and `is_binary` parameters in `MolstarTree` */
|
||||
export const ParseFormatMvsToMolstar = {
|
||||
// trajectory
|
||||
mmcif: { format: 'cif', is_binary: false },
|
||||
bcif: { format: 'cif', is_binary: true },
|
||||
pdb: { format: 'pdb', is_binary: false },
|
||||
pdbqt: { format: 'pdbqt', is_binary: false },
|
||||
gro: { format: 'gro', is_binary: false },
|
||||
xyz: { format: 'xyz', is_binary: false },
|
||||
mol: { format: 'mol', is_binary: false },
|
||||
sdf: { format: 'sdf', is_binary: false },
|
||||
mol2: { format: 'mol2', is_binary: false },
|
||||
lammpstrj: { format: 'lammpstrj', is_binary: false },
|
||||
// coordinates
|
||||
xtc: { format: 'xtc', is_binary: true },
|
||||
// maps
|
||||
map: { format: 'map', is_binary: true },
|
||||
} satisfies { [p in ParseFormatT]: { format: MolstarParseFormatT, is_binary: boolean } };
|
||||
|
||||
|
||||
/** Conversion rules for conversion from `MVSTree` (with all parameter values) to `MolstarTree` */
|
||||
const mvsToMolstarConversionRules: ConversionRules<FullMVSTree, MolstarTree> = {
|
||||
'download': node => [],
|
||||
'download': node => ({ subtree: [] }),
|
||||
'parse': (node, parent) => {
|
||||
const { format, is_binary } = ParseFormatMvsToMolstar[node.params.format];
|
||||
const convertedNode: MolstarNode<'parse'> = { kind: 'parse', params: { ...node.params, format }, custom: node.custom, ref: node.ref };
|
||||
if (parent?.kind === 'download') {
|
||||
return [
|
||||
{ kind: 'download', params: { ...parent.params, is_binary }, custom: parent.custom, ref: parent.ref },
|
||||
convertedNode,
|
||||
] satisfies MolstarNode[];
|
||||
return {
|
||||
subtree: [
|
||||
{ kind: 'download', params: { ...parent.params, is_binary }, custom: parent.custom, ref: parent.ref },
|
||||
{ kind: 'parse', params: { ...node.params, format }, custom: node.custom, ref: node.ref }
|
||||
] satisfies MolstarNode[]
|
||||
};
|
||||
} else {
|
||||
console.warn('"parse" node is not being converted, this is suspicious');
|
||||
return [convertedNode] satisfies MolstarNode[];
|
||||
return {
|
||||
subtree: [
|
||||
{ kind: 'parse', params: { ...node.params, format }, custom: node.custom, ref: node.ref }
|
||||
] satisfies MolstarNode[]
|
||||
};
|
||||
}
|
||||
},
|
||||
'coordinates': (node, parent) => {
|
||||
if (parent?.kind !== 'parse') throw new Error(`Parent of "coordinates" must be "parse", not "${parent?.kind}".`);
|
||||
const { format } = ParseFormatMvsToMolstar[parent.params.format];
|
||||
return {
|
||||
subtree: [
|
||||
{ kind: 'coordinates', params: { format }, custom: node.custom, ref: node.ref }
|
||||
] satisfies MolstarNode[]
|
||||
};
|
||||
},
|
||||
'structure': (node, parent) => {
|
||||
if (parent?.kind !== 'parse') throw new Error(`Parent of "structure" must be "parse", not "${parent?.kind}".`);
|
||||
const { format } = ParseFormatMvsToMolstar[parent.params.format];
|
||||
return [
|
||||
{ kind: 'trajectory', params: { format, ...pickObjectKeys(node.params, ['block_header', 'block_index']) } },
|
||||
{ kind: 'model', params: pickObjectKeys(node.params, ['model_index']) },
|
||||
{ kind: 'structure', params: omitObjectKeys(node.params, ['block_header', 'block_index', 'model_index']), custom: node.custom, ref: node.ref },
|
||||
] satisfies MolstarNode[];
|
||||
|
||||
if (node.params.coordinates_ref) {
|
||||
return {
|
||||
subtree: [
|
||||
{ kind: 'trajectory', params: { format, ...pickObjectKeys(node.params, ['block_header', 'block_index']) } },
|
||||
{ kind: 'model', params: { model_index: 0 } },
|
||||
{ kind: 'trajectory_with_coordinates', params: { coordinates_ref: node.params.coordinates_ref } },
|
||||
{ kind: 'model', params: pickObjectKeys(node.params, ['model_index']) },
|
||||
{ kind: 'structure', params: omitObjectKeys(node.params, ['block_header', 'block_index', 'model_index', 'coordinates_ref']), custom: node.custom, ref: node.ref },
|
||||
] satisfies MolstarNode[]
|
||||
};
|
||||
} else {
|
||||
return {
|
||||
subtree: [
|
||||
{ kind: 'trajectory', params: { format, ...pickObjectKeys(node.params, ['block_header', 'block_index']) } },
|
||||
{ kind: 'model', params: pickObjectKeys(node.params, ['model_index']) },
|
||||
{ kind: 'structure', params: omitObjectKeys(node.params, ['block_header', 'block_index', 'model_index', 'coordinates_ref']), custom: node.custom, ref: node.ref },
|
||||
] satisfies MolstarNode[]
|
||||
};
|
||||
}
|
||||
},
|
||||
};
|
||||
|
||||
@@ -70,9 +109,20 @@ function fileExtensionMatches(filename: string, extensions: (FileExtension | '*'
|
||||
}
|
||||
|
||||
const StructureFormatExtensions: Record<ParseFormatT, (FileExtension | '*')[]> = {
|
||||
// trajectory
|
||||
mmcif: ['.cif', '.mmif'],
|
||||
bcif: ['.bcif'],
|
||||
pdb: ['.pdb', '.ent'],
|
||||
pdbqt: ['.pdbqt'],
|
||||
gro: ['.gro'],
|
||||
xyz: ['.xyz'],
|
||||
mol: ['.mol'],
|
||||
sdf: ['.sdf'],
|
||||
mol2: ['.mol2'],
|
||||
lammpstrj: ['.lammpstrj'],
|
||||
// coordinates
|
||||
xtc: ['.xtc'],
|
||||
// volumes
|
||||
map: ['.map', '.ccp4', '.mrc', '.mrcs'],
|
||||
};
|
||||
|
||||
|
||||
@@ -5,7 +5,7 @@
|
||||
*/
|
||||
|
||||
import { omitObjectKeys, pickObjectKeys } from '../../../../mol-util/object';
|
||||
import { RequiredField, bool } from '../generic/field-schema';
|
||||
import { RequiredField, bool, str } from '../generic/field-schema';
|
||||
import { SimpleParamsSchema } from '../generic/params-schema';
|
||||
import { NodeFor, ParamsOfKind, SubtreeOfKind, TreeFor, TreeSchema } from '../generic/tree-schema';
|
||||
import { FullMVSTreeSchema } from '../mvs/mvs-tree';
|
||||
@@ -30,6 +30,14 @@ export const MolstarTreeSchema = TreeSchema({
|
||||
format: RequiredField(MolstarParseFormatT, 'File format'),
|
||||
}),
|
||||
},
|
||||
/** Auxiliary node corresponding to Molstar's CoordinatesFrom*. */
|
||||
coordinates: {
|
||||
description: "Auxiliary node corresponding to Molstar's CoordinatesFrom*.",
|
||||
parent: ['parse'],
|
||||
params: SimpleParamsSchema({
|
||||
format: RequiredField(MolstarParseFormatT, 'File format'),
|
||||
}),
|
||||
},
|
||||
/** Auxiliary node corresponding to Molstar's TrajectoryFrom*. */
|
||||
trajectory: {
|
||||
description: "Auxiliary node corresponding to Molstar's TrajectoryFrom*.",
|
||||
@@ -39,10 +47,18 @@ export const MolstarTreeSchema = TreeSchema({
|
||||
...pickObjectKeys(FullMVSTreeSchema.nodes.structure.params.fields, ['block_header', 'block_index'] as const),
|
||||
}),
|
||||
},
|
||||
/** Auxiliary node corresponding to Molstar's TrajectoryFrom*. */
|
||||
trajectory_with_coordinates: {
|
||||
description: "Auxiliary node corresponding to assigning a separate coordinates to a trajectory.",
|
||||
parent: ['model'],
|
||||
params: SimpleParamsSchema({
|
||||
coordinates_ref: RequiredField(str, 'Coordinates reference'),
|
||||
}),
|
||||
},
|
||||
/** Auxiliary node corresponding to Molstar's ModelFromTrajectory. */
|
||||
model: {
|
||||
description: "Auxiliary node corresponding to Molstar's ModelFromTrajectory.",
|
||||
parent: ['trajectory'],
|
||||
parent: ['trajectory', 'trajectory_with_coordinates'],
|
||||
params: SimpleParamsSchema(
|
||||
pickObjectKeys(FullMVSTreeSchema.nodes.structure.params.fields, ['model_index'] as const)
|
||||
),
|
||||
@@ -52,7 +68,7 @@ export const MolstarTreeSchema = TreeSchema({
|
||||
...FullMVSTreeSchema.nodes.structure,
|
||||
parent: ['model'],
|
||||
params: SimpleParamsSchema(
|
||||
omitObjectKeys(FullMVSTreeSchema.nodes.structure.params.fields, ['block_header', 'block_index', 'model_index'] as const)
|
||||
omitObjectKeys(FullMVSTreeSchema.nodes.structure.params.fields, ['block_header', 'block_index', 'model_index', 'coordinates_ref'] as const)
|
||||
),
|
||||
},
|
||||
}
|
||||
|
||||
@@ -8,6 +8,7 @@
|
||||
import { deepClone, pickObjectKeys } from '../../../../mol-util/object';
|
||||
import { GlobalMetadata, MVSData_State, Snapshot, SnapshotMetadata } from '../../mvs-data';
|
||||
import { CustomProps } from '../generic/tree-schema';
|
||||
import { MVSAnimationNodeParams, MVSAnimationSubtree } from '../animation/animation-tree';
|
||||
import { MVSKind, MVSNode, MVSNodeParams, MVSSubtree } from './mvs-tree';
|
||||
|
||||
|
||||
@@ -50,6 +51,8 @@ class _Base<TKind extends MVSKind> {
|
||||
|
||||
/** MVS builder pointing to the 'root' node */
|
||||
export class Root extends _Base<'root'> implements FocusMixin, PrimitivesMixin {
|
||||
protected _animation: Animation | undefined = undefined;
|
||||
|
||||
constructor(params_: CustomAndRef) {
|
||||
const { custom, ref } = params_;
|
||||
const node: MVSNode<'root'> = { kind: 'root', custom, ref };
|
||||
@@ -69,6 +72,7 @@ export class Root extends _Base<'root'> implements FocusMixin, PrimitivesMixin {
|
||||
return {
|
||||
root: deepClone(this._node),
|
||||
metadata: { ...metadata },
|
||||
animation: this?._animation ? deepClone(this._animation.node) : undefined,
|
||||
};
|
||||
}
|
||||
|
||||
@@ -89,6 +93,37 @@ export class Root extends _Base<'root'> implements FocusMixin, PrimitivesMixin {
|
||||
focus = bindMethod(this, FocusMixinImpl, 'focus');
|
||||
primitives = bindMethod(this, PrimitivesMixinImpl, 'primitives');
|
||||
primitives_from_uri = bindMethod(this, PrimitivesMixinImpl, 'primitives_from_uri');
|
||||
|
||||
animation(params: MVSAnimationNodeParams<'animation'> & CustomAndRef = {}): Animation {
|
||||
this._animation ??= new Animation(params);
|
||||
return this._animation;
|
||||
}
|
||||
}
|
||||
|
||||
export class Animation {
|
||||
private _node: MVSAnimationSubtree<'animation'>;
|
||||
constructor(
|
||||
parameters: MVSAnimationNodeParams<'animation'> & CustomAndRef
|
||||
) {
|
||||
this._node = {
|
||||
kind: 'animation',
|
||||
children: [],
|
||||
...splitParams<MVSAnimationNodeParams<'animation'>>(parameters),
|
||||
};
|
||||
}
|
||||
|
||||
get node(): MVSAnimationSubtree<'animation'> {
|
||||
return this._node;
|
||||
}
|
||||
|
||||
interpolate(params: MVSAnimationNodeParams<'interpolate'> & CustomAndRef): Animation {
|
||||
const node = {
|
||||
kind: 'interpolate',
|
||||
...splitParams<MVSAnimationNodeParams<'interpolate'>>(params)
|
||||
} as MVSAnimationSubtree<'interpolate'>;
|
||||
this._node.children!.push(node);
|
||||
return this;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
@@ -103,10 +138,10 @@ export class Download extends _Base<'download'> {
|
||||
|
||||
/** Subsets of 'structure' node params which will be passed to individual builder functions. */
|
||||
const StructureParamsSubsets = {
|
||||
model: ['block_header', 'block_index', 'model_index'],
|
||||
assembly: ['block_header', 'block_index', 'model_index', 'assembly_id'],
|
||||
symmetry: ['block_header', 'block_index', 'model_index', 'ijk_min', 'ijk_max'],
|
||||
symmetry_mates: ['block_header', 'block_index', 'model_index', 'radius'],
|
||||
model: ['block_header', 'block_index', 'model_index', 'coordinates_ref'],
|
||||
assembly: ['block_header', 'block_index', 'model_index', 'assembly_id', 'coordinates_ref'],
|
||||
symmetry: ['block_header', 'block_index', 'model_index', 'ijk_min', 'ijk_max', 'coordinates_ref'],
|
||||
symmetry_mates: ['block_header', 'block_index', 'model_index', 'radius', 'coordinates_ref'],
|
||||
} satisfies { [kind in MVSNodeParams<'structure'>['type']]: (keyof MVSNodeParams<'structure'>)[] };
|
||||
|
||||
|
||||
@@ -156,6 +191,11 @@ export class Parse extends _Base<'parse'> {
|
||||
volume(params: MVSNodeParams<'volume'> & CustomAndRef = {}): Volume {
|
||||
return new Volume(this._root, this.addChild('volume', params));
|
||||
}
|
||||
/** Add a 'coordinates' node indicating the parsed data type */
|
||||
coordinates(params: MVSNodeParams<'coordinates'> & CustomAndRef = {}): Parse {
|
||||
this.addChild('coordinates', params);
|
||||
return this;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
||||
@@ -15,6 +15,11 @@ const Cartoon = {
|
||||
tubular_helices: OptionalField(bool, false, 'Simplify corkscrew helices to tubes.'),
|
||||
};
|
||||
|
||||
const Backbone = {
|
||||
/** Scales the corresponding visuals */
|
||||
size_factor: OptionalField(float, 1, 'Scales the corresponding visuals.'),
|
||||
};
|
||||
|
||||
const BallAndStick = {
|
||||
/** Scales the corresponding visuals */
|
||||
size_factor: OptionalField(float, 1, 'Scales the corresponding visuals.'),
|
||||
@@ -22,6 +27,13 @@ const BallAndStick = {
|
||||
ignore_hydrogens: OptionalField(bool, false, 'Controls whether hydrogen atoms are drawn.'),
|
||||
};
|
||||
|
||||
const Line = {
|
||||
/** Scales the corresponding visuals */
|
||||
size_factor: OptionalField(float, 1, 'Scales the corresponding visuals.'),
|
||||
/** Controls whether hydrogen atoms are drawn. */
|
||||
ignore_hydrogens: OptionalField(bool, false, 'Controls whether hydrogen atoms are drawn.'),
|
||||
};
|
||||
|
||||
const Spacefill = {
|
||||
/** Scales the corresponding visuals */
|
||||
size_factor: OptionalField(float, 1, 'Scales the corresponding visuals.'),
|
||||
@@ -35,6 +47,8 @@ const Carbohydrate = {
|
||||
};
|
||||
|
||||
const Surface = {
|
||||
/** Type of surface representation. (Default is 'molecular') */
|
||||
surface_type: OptionalField(literal('molecular', 'gaussian'), 'molecular', `Type of surface representation. (Default is 'molecular')`),
|
||||
/** Scales the corresponding visuals */
|
||||
size_factor: OptionalField(float, 1, 'Scales the corresponding visuals.'),
|
||||
/** Controls whether hydrogen atoms are drawn. */
|
||||
@@ -46,7 +60,9 @@ export const MVSRepresentationParams = UnionParamsSchema(
|
||||
'Representation type',
|
||||
{
|
||||
cartoon: SimpleParamsSchema(Cartoon),
|
||||
backbone: SimpleParamsSchema(Backbone),
|
||||
ball_and_stick: SimpleParamsSchema(BallAndStick),
|
||||
line: SimpleParamsSchema(Line),
|
||||
spacefill: SimpleParamsSchema(Spacefill),
|
||||
carbohydrate: SimpleParamsSchema(Carbohydrate),
|
||||
surface: SimpleParamsSchema(Surface),
|
||||
|
||||
@@ -57,6 +57,8 @@ const TransformParams = SimpleParamsSchema({
|
||||
rotation: OptionalField(Matrix, [1, 0, 0, 0, 1, 0, 0, 0, 1], 'Rotation matrix (3x3 matrix flattened in column major format (j*3+i indexing), this is equivalent to Fortran-order in numpy). This matrix will multiply the structure coordinates from the left. The default value is the identity matrix (corresponds to no rotation).'),
|
||||
/** Translation vector, applied to the structure coordinates after rotation. The default value is the zero vector (corresponds to no translation). */
|
||||
translation: OptionalField(Vector3, [0, 0, 0], 'Translation vector, applied to the structure coordinates after rotation. The default value is the zero vector (corresponds to no translation).'),
|
||||
/** Point to rotate the object around. Can be either a 3D vector or dynamically computed object centroid. */
|
||||
rotation_center: OptionalField(nullable(union(Vector3, literal('centroid'))), null, 'Point to rotate the object around. Can be either a 3D vector or dynamically computed object centroid.'),
|
||||
/** Transform matrix (4x4 matrix flattened in column major format (j*4+i indexing), this is equivalent to Fortran-order in numpy). This matrix will multiply the structure coordinates from the left. Takes precedence over `rotation` and `translation`. */
|
||||
matrix: OptionalField(nullable(Matrix), null, 'Transform matrix (4x4 matrix flattened in column major format (j*4+i indexing), this is equivalent to Fortran-order in numpy). This matrix will multiply the structure coordinates from the left. Takes precedence over `rotation` and `translation`.'),
|
||||
});
|
||||
@@ -90,6 +92,12 @@ export const MVSTreeSchema = TreeSchema({
|
||||
format: RequiredField(ParseFormatT, 'Format of the input data resource.'),
|
||||
}),
|
||||
},
|
||||
/** This node instructs to retrieve molecular coordinates from a parsed data resource. */
|
||||
coordinates: {
|
||||
description: 'This node instructs to retrieve molecular coordinates from a parsed data resource.',
|
||||
parent: ['parse'],
|
||||
params: SimpleParamsSchema({}),
|
||||
},
|
||||
/** This node instructs to create a structure from a parsed data resource. "Structure" refers to an internal representation of molecular coordinates without any visual representation. */
|
||||
structure: {
|
||||
description: 'This node instructs to create a structure from a parsed data resource. "Structure" refers to an internal representation of molecular coordinates without any visual representation.',
|
||||
@@ -111,6 +119,8 @@ export const MVSTreeSchema = TreeSchema({
|
||||
ijk_min: OptionalField(tuple([int, int, int]), [-1, -1, -1], 'Miller indices of the bottom-left unit cell to be included (only applies when `kind` is `"symmetry"`).'),
|
||||
/** Miller indices of the top-right unit cell to be included (only applies when `kind` is `"symmetry"`). */
|
||||
ijk_max: OptionalField(tuple([int, int, int]), [1, 1, 1], 'Miller indices of the top-right unit cell to be included (only applies when `kind` is `"symmetry"`).'),
|
||||
/** Reference to a specific set of coordinates. */
|
||||
coordinates_ref: OptionalField(nullable(str), null, 'Reference to a specific set of coordinates.')
|
||||
}),
|
||||
},
|
||||
/** This node instructs to rotate and/or translate structure coordinates. */
|
||||
@@ -322,7 +332,7 @@ export const MVSTreeSchema = TreeSchema({
|
||||
parent: ['root'],
|
||||
params: SimpleParamsSchema({
|
||||
/** Color of the canvas background. Can be either an X11 color name (e.g. `"red"`) or a hexadecimal code (e.g. `"#FF0011"`). */
|
||||
background_color: RequiredField(ColorT, 'Color of the canvas background. Can be either an X11 color name (e.g. `"red"`) or a hexadecimal code (e.g. `"#FF0011"`).'),
|
||||
background_color: OptionalField(ColorT, 'white', 'Color of the canvas background. Can be either an X11 color name (e.g. `"red"`) or a hexadecimal code (e.g. `"#FF0011"`). Defaults to white.'),
|
||||
}),
|
||||
},
|
||||
primitives: {
|
||||
|
||||
@@ -11,11 +11,42 @@ import { ValueFor, bool, dict, float, int, list, literal, nullable, object, part
|
||||
|
||||
|
||||
/** `format` parameter values for `parse` node in MVS tree */
|
||||
export const ParseFormatT = literal('mmcif', 'bcif', 'pdb', 'map');
|
||||
export const ParseFormatT = literal(
|
||||
// trajectory
|
||||
'mmcif',
|
||||
'bcif', // +volumes
|
||||
'pdb',
|
||||
'pdbqt',
|
||||
'gro',
|
||||
'xyz',
|
||||
'mol',
|
||||
'sdf',
|
||||
'mol2',
|
||||
'lammpstrj', // + coordinates
|
||||
// coordinates
|
||||
'xtc',
|
||||
// volumes
|
||||
'map',
|
||||
);
|
||||
export type ParseFormatT = ValueFor<typeof ParseFormatT>
|
||||
|
||||
/** `format` parameter values for `parse` node in Molstar tree */
|
||||
export const MolstarParseFormatT = literal('cif', 'pdb', 'map');
|
||||
export const MolstarParseFormatT = literal(
|
||||
// trajectory
|
||||
'cif', // +volumes
|
||||
'pdb',
|
||||
'pdbqt',
|
||||
'gro',
|
||||
'xyz',
|
||||
'mol',
|
||||
'sdf',
|
||||
'mol2',
|
||||
'lammpstrj',
|
||||
// coordinates
|
||||
'xtc',
|
||||
// volumes
|
||||
'map'
|
||||
);
|
||||
export type MolstarParseFormatT = ValueFor<typeof MolstarParseFormatT>
|
||||
|
||||
/** `kind` parameter values for `structure` node in MVS tree */
|
||||
|
||||
@@ -34,7 +34,7 @@ import { ImagePass, ImageProps } from './passes/image';
|
||||
import { Sphere3D } from '../mol-math/geometry';
|
||||
import { addConsoleStatsProvider, isDebugMode, isTimingMode, removeConsoleStatsProvider } from '../mol-util/debug';
|
||||
import { CameraHelperParams } from './helper/camera-helper';
|
||||
import { produce } from 'immer';
|
||||
import { create as produce } from 'mutative';
|
||||
import { HandleHelperParams } from './helper/handle-helper';
|
||||
import { StereoCamera, StereoCameraParams } from './camera/stereo';
|
||||
import { Helper } from './helper/helper';
|
||||
@@ -50,6 +50,9 @@ import { isMobileBrowser } from '../mol-util/browser';
|
||||
import { Ray3D } from '../mol-math/geometry/primitives/ray3d';
|
||||
import { RayHelper } from './helper/ray-helper';
|
||||
|
||||
export const CameraFogParams = {
|
||||
intensity: PD.Numeric(15, { min: 1, max: 100, step: 1 }),
|
||||
};
|
||||
export const Canvas3DParams = {
|
||||
camera: PD.Group({
|
||||
mode: PD.Select('perspective', PD.arrayToOptions(['perspective', 'orthographic'] as const), { label: 'Camera' }),
|
||||
@@ -63,9 +66,7 @@ export const Canvas3DParams = {
|
||||
manualReset: PD.Boolean(false, { isHidden: true }),
|
||||
}, { pivot: 'mode' }),
|
||||
cameraFog: PD.MappedStatic('on', {
|
||||
on: PD.Group({
|
||||
intensity: PD.Numeric(15, { min: 1, max: 100, step: 1 }),
|
||||
}),
|
||||
on: PD.Group(CameraFogParams),
|
||||
off: PD.Group({})
|
||||
}, { cycle: true, description: 'Show fog in the distance' }),
|
||||
cameraClipping: PD.Group({
|
||||
|
||||
@@ -68,10 +68,10 @@ export const TrackballControlsParams = {
|
||||
animate: PD.MappedStatic('off', {
|
||||
off: PD.EmptyGroup(),
|
||||
spin: PD.Group({
|
||||
speed: PD.Numeric(1, { min: -20, max: 20, step: 1 }, { description: 'Rotation speed in radians per second' }),
|
||||
speed: PD.Numeric(0.3, { min: -5, max: 5, step: 0.1 }, { description: 'Number of rotations per second' }),
|
||||
}, { description: 'Spin the 3D scene around the x-axis in view space' }),
|
||||
rock: PD.Group({
|
||||
speed: PD.Numeric(0.3, { min: -5, max: 5, step: 0.1 }),
|
||||
speed: PD.Numeric(0.3, { min: -5, max: 5, step: 0.1 }, { description: 'Number of oscilations per second' }),
|
||||
angle: PD.Numeric(10, { min: 0, max: 90, step: 1 }, { description: 'How many degrees to rotate in each direction.' }),
|
||||
}, { description: 'Rock the 3D scene around the x-axis in view space' })
|
||||
}),
|
||||
@@ -825,7 +825,7 @@ namespace TrackballControls {
|
||||
function spin(deltaT: number) {
|
||||
if (p.animate.name !== 'spin' || p.animate.params.speed === 0 || _isInteracting) return;
|
||||
|
||||
const radPerMs = p.animate.params.speed / 1000;
|
||||
const radPerMs = 2 * Math.PI * p.animate.params.speed / 1000;
|
||||
_spinSpeed[0] = deltaT * radPerMs / getRotateFactor();
|
||||
Vec2.add(_rotCurr, _rotPrev, _spinSpeed);
|
||||
}
|
||||
|
||||
@@ -4,7 +4,7 @@
|
||||
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
||||
*/
|
||||
|
||||
import { produce } from 'immer';
|
||||
import { create as produce } from 'mutative';
|
||||
import { Interval } from '../../mol-data/int/interval';
|
||||
import { addCylinder } from '../../mol-geo/geometry/mesh/builder/cylinder';
|
||||
import { addSphere } from '../../mol-geo/geometry/mesh/builder/sphere';
|
||||
|
||||
@@ -16,7 +16,7 @@ import { addCylinder } from '../../mol-geo/geometry/mesh/builder/cylinder';
|
||||
import { ValueCell } from '../../mol-util';
|
||||
import { Sphere3D } from '../../mol-math/geometry';
|
||||
import { ParamDefinition as PD } from '../../mol-util/param-definition';
|
||||
import { produce } from 'immer';
|
||||
import { create as produce } from 'mutative';
|
||||
import { Shape } from '../../mol-model/shape';
|
||||
import { PickingId } from '../../mol-geo/geometry/picking';
|
||||
import { Camera } from '../camera';
|
||||
|
||||
@@ -167,6 +167,7 @@ export class DpoitPass {
|
||||
if (isTimingMode) this.webgl.timer.mark('DpoitPass.render');
|
||||
const { state, gl } = this.webgl;
|
||||
|
||||
state.blendEquation(gl.FUNC_ADD);
|
||||
state.blendFunc(gl.ONE, gl.ONE_MINUS_SRC_ALPHA);
|
||||
|
||||
ValueCell.update(this.renderable.values.tDpoitFrontColor, this.colorFrontTextures[this.writeId]);
|
||||
|
||||
@@ -198,8 +198,10 @@ export class DrawPass {
|
||||
const dpoitTextures = this.dpoit.bindDualDepthPeeling();
|
||||
renderer.renderDpoitTransparent(scene.primitives, camera, this.depthTextureOpaque, dpoitTextures);
|
||||
|
||||
target.bind();
|
||||
this.dpoit.renderBlendBack();
|
||||
if (iterations > 1) {
|
||||
target.bind();
|
||||
this.dpoit.renderBlendBack();
|
||||
}
|
||||
if (isTimingMode) this.webgl.timer.markEnd('DpoitPass.layer');
|
||||
}
|
||||
|
||||
|
||||
@@ -171,13 +171,15 @@ export class IlluminationPass {
|
||||
const dpoitTextures = this.drawPass.dpoit.bind();
|
||||
renderer.renderDpoitTransparent(scene.primitives, camera, this.drawPass.depthTextureOpaque, dpoitTextures);
|
||||
|
||||
for (let i = 0, il = props.dpoitIterations; i < il; i++) {
|
||||
for (let i = 0, iterations = props.dpoitIterations; i < iterations; i++) {
|
||||
if (isTimingMode) this.webgl.timer.mark('DpoitPass.layer');
|
||||
const dpoitTextures = this.drawPass.dpoit.bindDualDepthPeeling();
|
||||
renderer.renderDpoitTransparent(scene.primitives, camera, this.drawPass.depthTextureOpaque, dpoitTextures);
|
||||
|
||||
this.transparentTarget.bind();
|
||||
this.drawPass.dpoit.renderBlendBack();
|
||||
if (iterations > 1) {
|
||||
this.transparentTarget.bind();
|
||||
this.drawPass.dpoit.renderBlendBack();
|
||||
}
|
||||
if (isTimingMode) this.webgl.timer.markEnd('DpoitPass.layer');
|
||||
}
|
||||
|
||||
|
||||
@@ -126,6 +126,7 @@ export class SsaoPass {
|
||||
private nSamples: number;
|
||||
private blurKernelSize: number;
|
||||
private texSize: [number, number];
|
||||
private invProjection = Mat4.identity();
|
||||
|
||||
private ssaoScale: number;
|
||||
private calcSsaoScale(resolutionScale: number) {
|
||||
@@ -275,9 +276,7 @@ export class SsaoPass {
|
||||
let needsUpdateDepthHalf = false;
|
||||
|
||||
const orthographic = camera.state.mode === 'orthographic' ? 1 : 0;
|
||||
|
||||
const invProjection = Mat4.identity();
|
||||
Mat4.invert(invProjection, camera.projection);
|
||||
const invProjection = Mat4.invert(this.invProjection, camera.projection);
|
||||
|
||||
const [w, h] = this.texSize;
|
||||
const v = camera.viewport;
|
||||
|
||||
@@ -1,8 +1,9 @@
|
||||
/**
|
||||
* Copyright (c) 2017-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2017-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
||||
* @author Adam Midlik <midlik@gmail.com>
|
||||
*/
|
||||
|
||||
// from http://burtleburtle.net/bob/hash/integer.html
|
||||
@@ -89,4 +90,456 @@ export function hashFnv32a(array: ArrayLike<number>) {
|
||||
hval += (hval << 1) + (hval << 4) + (hval << 7) + (hval << 8) + (hval << 24);
|
||||
}
|
||||
return hval >>> 0;
|
||||
}
|
||||
|
||||
/**
|
||||
* 256 bit FNV-1a hash, returns 8 32-bit words
|
||||
* Based on the FNV-1a algorithm extended to 256 bits
|
||||
*/
|
||||
export function hashFnv256a(array: ArrayLike<number>, out: Uint32Array) {
|
||||
out.set(Fnv256Base);
|
||||
|
||||
for (let i = 0, il = array.length; i < il; ++i) {
|
||||
// XOR with input byte
|
||||
out[0] ^= array[i] & 0xff;
|
||||
|
||||
// Multiply by FNV prime (256-bit multiplication)
|
||||
multiplyBy256BitPrime(out);
|
||||
}
|
||||
|
||||
return out;
|
||||
}
|
||||
|
||||
/**
|
||||
* 256-bit object hash function using FNV-1a
|
||||
*/
|
||||
export function hashFnv256o(obj: any): string {
|
||||
return _Hasher256.hash(obj);
|
||||
}
|
||||
|
||||
class ObjectHasher256 {
|
||||
private hashTarget: Uint32Array = new Uint32Array(8);
|
||||
private numberBytes = new Uint8Array(8);
|
||||
private numberView = new DataView(this.numberBytes.buffer);
|
||||
|
||||
hash(obj: any): string {
|
||||
this.hashTarget.set(Fnv256Base);
|
||||
this.hashValue(obj, 0);
|
||||
return hashFnv256aToHex(this.hashTarget);
|
||||
}
|
||||
|
||||
private hashValue(value: any, depth: number): void {
|
||||
if (depth > 50) return;
|
||||
|
||||
const type = typeof value;
|
||||
this.addByte(type.charCodeAt(0));
|
||||
|
||||
switch (type) {
|
||||
case 'string':
|
||||
this.addString(value);
|
||||
break;
|
||||
case 'number':
|
||||
this.addNumber(value);
|
||||
break;
|
||||
case 'boolean':
|
||||
this.addByte(value ? 1 : 0);
|
||||
break;
|
||||
case 'object':
|
||||
if (value === null) {
|
||||
this.addByte(0);
|
||||
} else if (Array.isArray(value)) {
|
||||
this.addArray(value, depth);
|
||||
} else {
|
||||
this.addObject(value, depth);
|
||||
}
|
||||
break;
|
||||
case 'undefined':
|
||||
this.addByte(255);
|
||||
break;
|
||||
}
|
||||
}
|
||||
|
||||
private addByte(byte: number): void {
|
||||
// XOR with input byte
|
||||
this.hashTarget[0] ^= byte & 0xff;
|
||||
// Multiply by FNV prime (256-bit multiplication)
|
||||
multiplyBy256BitPrime(this.hashTarget);
|
||||
}
|
||||
|
||||
private addString(str: string): void {
|
||||
for (let i = 0; i < str.length; i++) {
|
||||
const code = str.charCodeAt(i);
|
||||
if (code < 128) {
|
||||
this.addByte(code);
|
||||
} else if (code < 2048) {
|
||||
this.addByte(0xc0 | (code >> 6));
|
||||
this.addByte(0x80 | (code & 0x3f));
|
||||
} else {
|
||||
this.addByte(0xe0 | (code >> 12));
|
||||
this.addByte(0x80 | ((code >> 6) & 0x3f));
|
||||
this.addByte(0x80 | (code & 0x3f));
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
private addNumber(num: number): void {
|
||||
if (Number.isNaN(num)) {
|
||||
this.addByte(0x7f); this.addByte(0xc0); this.addByte(0x00); this.addByte(0x00);
|
||||
this.addByte(0x00); this.addByte(0x00); this.addByte(0x00); this.addByte(0x00);
|
||||
} else if (!Number.isFinite(num)) {
|
||||
if (num > 0) {
|
||||
this.addByte(0x7f); this.addByte(0x80); this.addByte(0x00); this.addByte(0x00);
|
||||
} else {
|
||||
this.addByte(0xff); this.addByte(0x80); this.addByte(0x00); this.addByte(0x00);
|
||||
}
|
||||
this.addByte(0x00); this.addByte(0x00); this.addByte(0x00); this.addByte(0x00);
|
||||
} else {
|
||||
this.numberView.setFloat64(0, num, false);
|
||||
for (let i = 0; i < 8; i++) {
|
||||
this.addByte(this.numberBytes[i]);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
private addArray(arr: any[], depth: number): void {
|
||||
this.addNumber(arr.length);
|
||||
for (let i = 0; i < arr.length; i++) {
|
||||
this.addNumber(i);
|
||||
this.hashValue(arr[i], depth + 1);
|
||||
}
|
||||
}
|
||||
|
||||
private addObject(obj: any, depth: number): void {
|
||||
const keys = Object.keys(obj).sort();
|
||||
this.addNumber(keys.length);
|
||||
|
||||
for (const key of keys) {
|
||||
this.addString(key);
|
||||
this.hashValue(obj[key], depth + 1);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
const _Hasher256 = new ObjectHasher256();
|
||||
|
||||
const Fnv256Base = new Uint32Array([
|
||||
0x6c62272e, 0x07bb0142, 0x62b82175, 0x6295c58d,
|
||||
0x16d67530, 0xdd7121e3, 0xb3174000, 0x00000100
|
||||
]);
|
||||
|
||||
const MultTmp1 = new Uint32Array(8);
|
||||
const MultTmp2 = new Uint32Array(8);
|
||||
|
||||
/**
|
||||
* Helper function to multiply 256-bit number by FNV prime
|
||||
*/
|
||||
function multiplyBy256BitPrime(hash: Uint32Array): void {
|
||||
// Since FNV 256-bit prime is 2^88 + 2^8 + 0x3b, we can optimize:
|
||||
// hash * prime = hash * (2^88 + 2^8 + 0x3b) = (hash << 88) + (hash << 8) + hash * 0x3b
|
||||
|
||||
// hash << 88 (shift left by 88 bits = 2 full 32-bit words + 24 bits)
|
||||
MultTmp1[0] = 0;
|
||||
MultTmp1[1] = 0;
|
||||
MultTmp1[2] = hash[0] << 24;
|
||||
MultTmp1[3] = (hash[0] >>> 8) | (hash[1] << 24);
|
||||
MultTmp1[4] = (hash[1] >>> 8) | (hash[2] << 24);
|
||||
MultTmp1[5] = (hash[2] >>> 8) | (hash[3] << 24);
|
||||
MultTmp1[6] = (hash[3] >>> 8) | (hash[4] << 24);
|
||||
MultTmp1[7] = (hash[4] >>> 8) | (hash[5] << 24);
|
||||
|
||||
// hash << 8
|
||||
MultTmp2[0] = hash[0] << 8;
|
||||
MultTmp2[1] = (hash[0] >>> 24) | (hash[1] << 8);
|
||||
MultTmp2[2] = (hash[1] >>> 24) | (hash[2] << 8);
|
||||
MultTmp2[3] = (hash[2] >>> 24) | (hash[3] << 8);
|
||||
MultTmp2[4] = (hash[3] >>> 24) | (hash[4] << 8);
|
||||
MultTmp2[5] = (hash[4] >>> 24) | (hash[5] << 8);
|
||||
MultTmp2[6] = (hash[5] >>> 24) | (hash[6] << 8);
|
||||
MultTmp2[7] = (hash[6] >>> 24) | (hash[7] << 8);
|
||||
|
||||
// hash * 0x3b (simple multiplication by small constant)
|
||||
let carry = 0;
|
||||
for (let i = 0; i < 8; i++) {
|
||||
const product = hash[i] * 0x3b + carry;
|
||||
hash[i] = product >>> 0;
|
||||
carry = Math.floor(product / 0x100000000);
|
||||
}
|
||||
|
||||
// Add all three components: (hash << 88) + (hash << 8) + hash * 0x3b
|
||||
carry = 0;
|
||||
for (let i = 0; i < 8; i++) {
|
||||
const sum = hash[i] + MultTmp1[i] + MultTmp2[i] + carry;
|
||||
hash[i] = sum >>> 0;
|
||||
carry = sum >= 0x100000000 ? 1 : 0;
|
||||
}
|
||||
}
|
||||
|
||||
const _8digit_padding = [
|
||||
'00000000',
|
||||
'0000000',
|
||||
'000000',
|
||||
'00000',
|
||||
'0000',
|
||||
'000',
|
||||
'00',
|
||||
'0'
|
||||
];
|
||||
|
||||
|
||||
function padHexNumber(num: number): string {
|
||||
const base = num.toString(16);
|
||||
if (base.length >= 8) return base; // No padding needed
|
||||
return _8digit_padding[base.length] + base;
|
||||
}
|
||||
|
||||
/**
|
||||
* Convert 256-bit hash to hex string
|
||||
*/
|
||||
function hashFnv256aToHex(hash: Uint32Array): string {
|
||||
let result = '';
|
||||
for (let i = 7; i >= 0; i--) {
|
||||
result += padHexNumber(hash[i]);
|
||||
}
|
||||
return result;
|
||||
}
|
||||
|
||||
/**
|
||||
* 32-bit Murmur hash
|
||||
*/
|
||||
export function hashMurmur32o(obj: any, seed: number = 42): number {
|
||||
const jsonString = JSON.stringify(obj);
|
||||
return murmurHash3_32(jsonString, seed);
|
||||
}
|
||||
|
||||
/**
|
||||
* 128-bit Murmur hash
|
||||
*/
|
||||
export function hashMurmur128o(obj: any, seed: number = 42): string {
|
||||
const jsonString = JSON.stringify(obj);
|
||||
return murmurHash3_128(jsonString, seed);
|
||||
}
|
||||
|
||||
/**
|
||||
* MurmurHash3 32-bit implementation
|
||||
* @param key - The input string to hash
|
||||
* @param seed - The seed value (default: 0)
|
||||
* @returns The 32-bit hash as a number
|
||||
*/
|
||||
export function murmurHash3_32(key: string, seed: number): number {
|
||||
let h = seed >>> 0;
|
||||
const remainder = key.length % 4;
|
||||
const bytes = key.length - remainder;
|
||||
|
||||
for (let i = 0; i < bytes; i += 4) {
|
||||
let k = (key.charCodeAt(i) & 0xff) |
|
||||
((key.charCodeAt(i + 1) & 0xff) << 8) |
|
||||
((key.charCodeAt(i + 2) & 0xff) << 16) |
|
||||
((key.charCodeAt(i + 3) & 0xff) << 24);
|
||||
|
||||
k = Math.imul(k, 0xcc9e2d51);
|
||||
k = (k << 15) | (k >>> 17);
|
||||
k = Math.imul(k, 0x1b873593);
|
||||
|
||||
h ^= k;
|
||||
h = (h << 13) | (h >>> 19);
|
||||
h = Math.imul(h, 5) + 0xe6546b64;
|
||||
}
|
||||
|
||||
let k = 0;
|
||||
switch (remainder) {
|
||||
case 3: k ^= (key.charCodeAt(bytes + 2) & 0xff) << 16;
|
||||
case 2: k ^= (key.charCodeAt(bytes + 1) & 0xff) << 8;
|
||||
case 1: k ^= (key.charCodeAt(bytes) & 0xff);
|
||||
k = Math.imul(k, 0xcc9e2d51);
|
||||
k = (k << 15) | (k >>> 17);
|
||||
k = Math.imul(k, 0x1b873593);
|
||||
h ^= k;
|
||||
}
|
||||
|
||||
h ^= key.length;
|
||||
h ^= h >>> 16;
|
||||
h = Math.imul(h, 0x85ebca6b);
|
||||
h ^= h >>> 13;
|
||||
h = Math.imul(h, 0xc2b2ae35);
|
||||
h ^= h >>> 16;
|
||||
|
||||
return h >>> 0;
|
||||
}
|
||||
|
||||
/**
|
||||
* MurmurHash3 128-bit implementation
|
||||
* @param key - The input data to hash
|
||||
* @param seed - The seed value (default: 0)
|
||||
* @returns The 128-bit hash as a hexadecimal string
|
||||
*/
|
||||
export function murmurHash3_128_fromBytes(key: Uint8Array, seed: number): string {
|
||||
// This fakeString approach is much faster than `new TextDecoder('ascii').decode(key)`
|
||||
const fakeString = {
|
||||
length: key.length,
|
||||
charCodeAt(i: number) { return key[i]; },
|
||||
};
|
||||
return murmurHash3_128(fakeString as string, seed);
|
||||
}
|
||||
|
||||
/**
|
||||
* MurmurHash3 128-bit implementation
|
||||
* @param key - The input string to hash
|
||||
* @param seed - The seed value (default: 0)
|
||||
* @returns The 128-bit hash as a hexadecimal string
|
||||
*/
|
||||
export function murmurHash3_128(key: string, seed: number): string {
|
||||
let h1 = seed >>> 0;
|
||||
let h2 = seed >>> 0;
|
||||
let h3 = seed >>> 0;
|
||||
let h4 = seed >>> 0;
|
||||
|
||||
const remainder = key.length % 16;
|
||||
const bytes = key.length - remainder;
|
||||
|
||||
for (let i = 0; i < bytes; i += 16) {
|
||||
let k1 = (key.charCodeAt(i) & 0xff) |
|
||||
((key.charCodeAt(i + 1) & 0xff) << 8) |
|
||||
((key.charCodeAt(i + 2) & 0xff) << 16) |
|
||||
((key.charCodeAt(i + 3) & 0xff) << 24);
|
||||
|
||||
let k2 = (key.charCodeAt(i + 4) & 0xff) |
|
||||
((key.charCodeAt(i + 5) & 0xff) << 8) |
|
||||
((key.charCodeAt(i + 6) & 0xff) << 16) |
|
||||
((key.charCodeAt(i + 7) & 0xff) << 24);
|
||||
|
||||
let k3 = (key.charCodeAt(i + 8) & 0xff) |
|
||||
((key.charCodeAt(i + 9) & 0xff) << 8) |
|
||||
((key.charCodeAt(i + 10) & 0xff) << 16) |
|
||||
((key.charCodeAt(i + 11) & 0xff) << 24);
|
||||
|
||||
let k4 = (key.charCodeAt(i + 12) & 0xff) |
|
||||
((key.charCodeAt(i + 13) & 0xff) << 8) |
|
||||
((key.charCodeAt(i + 14) & 0xff) << 16) |
|
||||
((key.charCodeAt(i + 15) & 0xff) << 24);
|
||||
|
||||
k1 = Math.imul(k1, 0x239b961b);
|
||||
k1 = (k1 << 15) | (k1 >>> 17);
|
||||
k1 = Math.imul(k1, 0xab0e9789);
|
||||
h1 ^= k1;
|
||||
|
||||
h1 = (h1 << 19) | (h1 >>> 13);
|
||||
h1 += h2;
|
||||
h1 = Math.imul(h1, 5) + 0x561ccd1b;
|
||||
|
||||
k2 = Math.imul(k2, 0xab0e9789);
|
||||
k2 = (k2 << 16) | (k2 >>> 16);
|
||||
k2 = Math.imul(k2, 0x38b34ae5);
|
||||
h2 ^= k2;
|
||||
|
||||
h2 = (h2 << 17) | (h2 >>> 15);
|
||||
h2 += h3;
|
||||
h2 = Math.imul(h2, 5) + 0x0bcaa747;
|
||||
|
||||
k3 = Math.imul(k3, 0x38b34ae5);
|
||||
k3 = (k3 << 17) | (k3 >>> 15);
|
||||
k3 = Math.imul(k3, 0xa1e38b93);
|
||||
h3 ^= k3;
|
||||
|
||||
h3 = (h3 << 15) | (h3 >>> 17);
|
||||
h3 += h4;
|
||||
h3 = Math.imul(h3, 5) + 0x96cd1c35;
|
||||
|
||||
k4 = Math.imul(k4, 0xa1e38b93);
|
||||
k4 = (k4 << 13) | (k4 >>> 19);
|
||||
k4 = Math.imul(k4, 0x239b961b);
|
||||
h4 ^= k4;
|
||||
|
||||
h4 = (h4 << 13) | (h4 >>> 19);
|
||||
h4 += h1;
|
||||
h4 = Math.imul(h4, 5) + 0x32ac3b17;
|
||||
}
|
||||
|
||||
let k1 = 0, k2 = 0, k3 = 0, k4 = 0;
|
||||
|
||||
switch (remainder) {
|
||||
case 15: k4 ^= key.charCodeAt(bytes + 14) << 16;
|
||||
case 14: k4 ^= key.charCodeAt(bytes + 13) << 8;
|
||||
case 13: k4 ^= key.charCodeAt(bytes + 12);
|
||||
k4 = Math.imul(k4, 0xa1e38b93);
|
||||
k4 = (k4 << 13) | (k4 >>> 19);
|
||||
k4 = Math.imul(k4, 0x239b961b);
|
||||
h4 ^= k4;
|
||||
|
||||
case 12: k3 ^= key.charCodeAt(bytes + 11) << 24;
|
||||
case 11: k3 ^= key.charCodeAt(bytes + 10) << 16;
|
||||
case 10: k3 ^= key.charCodeAt(bytes + 9) << 8;
|
||||
case 9: k3 ^= key.charCodeAt(bytes + 8);
|
||||
k3 = Math.imul(k3, 0x38b34ae5);
|
||||
k3 = (k3 << 17) | (k3 >>> 15);
|
||||
k3 = Math.imul(k3, 0xa1e38b93);
|
||||
h3 ^= k3;
|
||||
|
||||
case 8: k2 ^= key.charCodeAt(bytes + 7) << 24;
|
||||
case 7: k2 ^= key.charCodeAt(bytes + 6) << 16;
|
||||
case 6: k2 ^= key.charCodeAt(bytes + 5) << 8;
|
||||
case 5: k2 ^= key.charCodeAt(bytes + 4);
|
||||
k2 = Math.imul(k2, 0xab0e9789);
|
||||
k2 = (k2 << 16) | (k2 >>> 16);
|
||||
k2 = Math.imul(k2, 0x38b34ae5);
|
||||
h2 ^= k2;
|
||||
|
||||
case 4: k1 ^= key.charCodeAt(bytes + 3) << 24;
|
||||
case 3: k1 ^= key.charCodeAt(bytes + 2) << 16;
|
||||
case 2: k1 ^= key.charCodeAt(bytes + 1) << 8;
|
||||
case 1: k1 ^= key.charCodeAt(bytes);
|
||||
k1 = Math.imul(k1, 0x239b961b);
|
||||
k1 = (k1 << 15) | (k1 >>> 17);
|
||||
k1 = Math.imul(k1, 0xab0e9789);
|
||||
h1 ^= k1;
|
||||
}
|
||||
|
||||
h1 ^= key.length;
|
||||
h2 ^= key.length;
|
||||
h3 ^= key.length;
|
||||
h4 ^= key.length;
|
||||
|
||||
h1 += h2;
|
||||
h1 += h3;
|
||||
h1 += h4;
|
||||
h2 += h1;
|
||||
h3 += h1;
|
||||
h4 += h1;
|
||||
|
||||
h1 ^= h1 >>> 16;
|
||||
h1 = Math.imul(h1, 0x85ebca6b);
|
||||
h1 ^= h1 >>> 13;
|
||||
h1 = Math.imul(h1, 0xc2b2ae35);
|
||||
h1 ^= h1 >>> 16;
|
||||
|
||||
h2 ^= h2 >>> 16;
|
||||
h2 = Math.imul(h2, 0x85ebca6b);
|
||||
h2 ^= h2 >>> 13;
|
||||
h2 = Math.imul(h2, 0xc2b2ae35);
|
||||
h2 ^= h2 >>> 16;
|
||||
|
||||
h3 ^= h3 >>> 16;
|
||||
h3 = Math.imul(h3, 0x85ebca6b);
|
||||
h3 ^= h3 >>> 13;
|
||||
h3 = Math.imul(h3, 0xc2b2ae35);
|
||||
h3 ^= h3 >>> 16;
|
||||
|
||||
h4 ^= h4 >>> 16;
|
||||
h4 = Math.imul(h4, 0x85ebca6b);
|
||||
h4 ^= h4 >>> 13;
|
||||
h4 = Math.imul(h4, 0xc2b2ae35);
|
||||
h4 ^= h4 >>> 16;
|
||||
|
||||
h1 += h2;
|
||||
h1 += h3;
|
||||
h1 += h4;
|
||||
h2 += h1;
|
||||
h3 += h1;
|
||||
h4 += h1;
|
||||
|
||||
return (
|
||||
(h1 >>> 0).toString(16).padStart(8, '0') +
|
||||
(h2 >>> 0).toString(16).padStart(8, '0') +
|
||||
(h3 >>> 0).toString(16).padStart(8, '0') +
|
||||
(h4 >>> 0).toString(16).padStart(8, '0')
|
||||
);
|
||||
}
|
||||
@@ -1,5 +1,5 @@
|
||||
/**
|
||||
* Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2019-2025 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>
|
||||
@@ -11,11 +11,10 @@ import { ReaderResult } from '../result';
|
||||
import { Tokenizer } from '../common/text/tokenizer';
|
||||
import { StringLike } from '../../common/string-like';
|
||||
|
||||
|
||||
export function parsePDB(data: StringLike, id?: string, isPdbqt = false): Task<ReaderResult<PdbFile>> {
|
||||
return Task.create('Parse PDB', async ctx => ReaderResult.success({
|
||||
lines: await Tokenizer.readAllLinesAsync(data, ctx),
|
||||
id,
|
||||
isPdbqt
|
||||
isPdbqt,
|
||||
}));
|
||||
}
|
||||
@@ -1,5 +1,5 @@
|
||||
/**
|
||||
* Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2019-2025 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>
|
||||
@@ -10,5 +10,5 @@ import { Tokens } from '../common/text/tokenizer';
|
||||
export interface PdbFile {
|
||||
lines: Tokens
|
||||
id?: string,
|
||||
isPdbqt?: boolean,
|
||||
isPdbqt?: boolean
|
||||
}
|
||||
@@ -126,6 +126,11 @@ namespace Mat3 {
|
||||
return fromMat4(out, _m4);
|
||||
}
|
||||
|
||||
export function fromRotation(out: Mat3, rad: number, axis: Vec3) {
|
||||
Mat4.fromRotation(_m4, rad, axis);
|
||||
return fromMat4(out, _m4);
|
||||
}
|
||||
|
||||
export function create(a00: number, a01: number, a02: number, a10: number, a11: number, a12: number, a20: number, a21: number, a22: number): Mat3 {
|
||||
const out = zero();
|
||||
out[0] = a00;
|
||||
|
||||
@@ -1270,6 +1270,14 @@ namespace Mat4 {
|
||||
return Math.sqrt(Math.max(scaleXSq, scaleYSq, scaleZSq));
|
||||
}
|
||||
|
||||
export function extractBasis(m: Mat4) {
|
||||
return {
|
||||
x: Vec3.create(m[0], m[1], m[2]),
|
||||
y: Vec3.create(m[4], m[5], m[6]),
|
||||
z: Vec3.create(m[8], m[9], m[10])
|
||||
};
|
||||
}
|
||||
|
||||
const xAxis = [1, 0, 0] as unknown as Vec3;
|
||||
const yAxis = [0, 1, 0] as unknown as Vec3;
|
||||
const zAxis = [0, 0, 1] as unknown as Vec3;
|
||||
|
||||
@@ -1,7 +1,8 @@
|
||||
/**
|
||||
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2019-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
||||
* @author Kim Juho <juho_kim@outlook.com>
|
||||
*/
|
||||
|
||||
import { CifField } from '../../../mol-io/reader/cif';
|
||||
@@ -94,8 +95,10 @@ export function addAnisotropic(sites: AnisotropicTemplate, model: string, data:
|
||||
TokenBuilder.add(sites.pdbx_label_alt_id, s + 16, s + 17);
|
||||
}
|
||||
|
||||
// 18 - 20 Residue name resName Residue name.
|
||||
TokenBuilder.addToken(sites.pdbx_auth_comp_id, Tokenizer.trim(data, s + 17, s + 20));
|
||||
// 18 - 21 Residue name resName Residue name.
|
||||
// PDB spec defines 3-letter
|
||||
// but 4-letter are commonly used
|
||||
TokenBuilder.addToken(sites.pdbx_auth_comp_id, Tokenizer.trim(data, s + 17, s + 21));
|
||||
|
||||
// 22 Character chainID Chain identifier.
|
||||
TokenBuilder.add(sites.pdbx_auth_asym_id, s + 21, s + 22);
|
||||
|
||||
@@ -1,8 +1,9 @@
|
||||
/**
|
||||
* Copyright (c) 2019-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2019-2025 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 Kim Juho <juho_kim@outlook.com>
|
||||
*/
|
||||
|
||||
import { CifField } from '../../../mol-io/reader/cif';
|
||||
@@ -237,8 +238,10 @@ export function addAtom(sites: AtomSiteTemplate, model: string, data: Tokenizer,
|
||||
TokenBuilder.add(sites.label_alt_id, s + 16, s + 17);
|
||||
}
|
||||
|
||||
// 18 - 20 Residue name Residue name.
|
||||
TokenBuilder.addToken(sites.auth_comp_id, Tokenizer.trim(data, s + 17, s + 20));
|
||||
// 18 - 21 Residue name Residue name.
|
||||
// PDB spec defines 3-letter
|
||||
// but 4-letter are commonly used
|
||||
TokenBuilder.addToken(sites.auth_comp_id, Tokenizer.trim(data, s + 17, s + 21));
|
||||
|
||||
// 22 Character Chain identifier.
|
||||
TokenBuilder.add(sites.auth_asym_id, s + 21, s + 22);
|
||||
|
||||
@@ -1,7 +1,8 @@
|
||||
/**
|
||||
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2019-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
||||
* @author Kim Juho <juho_kim@outlook.com>
|
||||
*/
|
||||
|
||||
import { CifCategory, CifField } from '../../../mol-io/reader/cif';
|
||||
@@ -62,18 +63,22 @@ export function parseHelix(lines: Tokens, lineStart: number, lineEnd: number): C
|
||||
const line = getLine(i);
|
||||
// COLUMNS DATA TYPE FIELD DEFINITION
|
||||
// -----------------------------------------------------------------------------------
|
||||
// 1 - 6 Record name "HELIX "
|
||||
// 8 - 10 Integer serNum Serial number of the helix. This starts
|
||||
// 1 - 6 Record name "HELIX "
|
||||
// 8 - 10 Integer serNum Serial number of the helix. This starts
|
||||
// at 1 and increases incrementally.
|
||||
// 12 - 14 LString(3) helixID Helix identifier. In addition to a serial
|
||||
// number, each helix is given an
|
||||
// alphanumeric character helix identifier.
|
||||
// 16 - 18 Residue name initResName Name of the initial residue.
|
||||
// 16 - 19 Residue name initResName Name of the initial residue.
|
||||
// PDB spec defines 3-letter for residue name,
|
||||
// but 4-letter are commonly used
|
||||
// 20 Character initChainID Chain identifier for the chain containing
|
||||
// this helix.
|
||||
// 22 - 25 Integer initSeqNum Sequence number of the initial residue.
|
||||
// 26 AChar initICode Insertion code of the initial residue.
|
||||
// 28 - 30 Residue name endResName Name of the terminal residue of the helix.
|
||||
// 28 - 31 Residue name endResName Name of the terminal residue of the helix.
|
||||
// PDB spec defines 3-letter for residue name,
|
||||
// but 4-letter are commonly used
|
||||
// 32 Character endChainID Chain identifier for the chain containing
|
||||
// this helix.
|
||||
// 34 - 37 Integer endSeqNum Sequence number of the terminal residue.
|
||||
@@ -82,19 +87,19 @@ export function parseHelix(lines: Tokens, lineStart: number, lineEnd: number): C
|
||||
// 41 - 70 String comment Comment about this helix.
|
||||
// 72 - 76 Integer length Length of this helix.
|
||||
helices.push({
|
||||
serNum: line.substr(7, 3).trim(),
|
||||
helixID: line.substr(11, 3).trim(),
|
||||
initResName: line.substr(15, 3).trim(),
|
||||
initChainID: line.substr(19, 1).trim(),
|
||||
initSeqNum: line.substr(21, 4).trim(),
|
||||
initICode: line.substr(25, 1).trim(),
|
||||
endResName: line.substr(27, 3).trim(),
|
||||
endChainID: line.substr(31, 3).trim(),
|
||||
endSeqNum: line.substr(33, 4).trim(),
|
||||
endICode: line.substr(37, 1).trim(),
|
||||
helixClass: line.substr(38, 2).trim(),
|
||||
comment: line.substr(40, 30).trim(),
|
||||
length: line.substr(71, 5).trim()
|
||||
serNum: line.substring(7, 10).trim(),
|
||||
helixID: line.substring(11, 14).trim(),
|
||||
initResName: line.substring(15, 19).trim(),
|
||||
initChainID: line.substring(19, 20).trim(),
|
||||
initSeqNum: line.substring(21, 25).trim(),
|
||||
initICode: line.substring(25, 26).trim(),
|
||||
endResName: line.substring(27, 31).trim(),
|
||||
endChainID: line.substring(31, 34).trim(),
|
||||
endSeqNum: line.substring(33, 37).trim(),
|
||||
endICode: line.substring(37, 38).trim(),
|
||||
helixClass: line.substring(38, 40).trim(),
|
||||
comment: line.substring(40, 70).trim(),
|
||||
length: line.substring(71, 76).trim()
|
||||
});
|
||||
}
|
||||
|
||||
@@ -167,19 +172,23 @@ export function parseSheet(lines: Tokens, lineStart: number, lineEnd: number): C
|
||||
const line = getLine(i);
|
||||
// COLUMNS DATA TYPE FIELD DEFINITION
|
||||
// -------------------------------------------------------------------------------------
|
||||
// 1 - 6 Record name "SHEET "
|
||||
// 8 - 10 Integer strand Strand number which starts at 1 for each
|
||||
// 1 - 6 Record name "SHEET "
|
||||
// 8 - 10 Integer strand Strand number which starts at 1 for each
|
||||
// strand within a sheet and increases by one.
|
||||
// 12 - 14 LString(3) sheetID Sheet identifier.
|
||||
// 15 - 16 Integer numStrands Number of strands in sheet.
|
||||
// 18 - 20 Residue name initResName Residue name of initial residue.
|
||||
// 18 - 21 Residue name initResName Residue name of initial residue.
|
||||
// PDB spec defines 3-letter for residue name,
|
||||
// but 4-letter are commonly used
|
||||
// 22 Character initChainID Chain identifier of initial residue
|
||||
// in strand.
|
||||
// 23 - 26 Integer initSeqNum Sequence number of initial residue
|
||||
// in strand.
|
||||
// 27 AChar initICode Insertion code of initial residue
|
||||
// in strand.
|
||||
// 29 - 31 Residue name endResName Residue name of terminal residue.
|
||||
// 29 - 32 Residue name endResName Residue name of terminal residue.
|
||||
// PDB spec defines 3-letter for residue name,
|
||||
// but 4-letter are commonly used
|
||||
// 33 Character endChainID Chain identifier of terminal residue.
|
||||
// 34 - 37 Integer endSeqNum Sequence number of terminal residue.
|
||||
// 38 AChar endICode Insertion code of terminal residue.
|
||||
@@ -187,7 +196,9 @@ export function parseSheet(lines: Tokens, lineStart: number, lineEnd: number): C
|
||||
// strand in the sheet. 0 if first strand,
|
||||
// 1 if parallel,and -1 if anti-parallel.
|
||||
// 42 - 45 Atom curAtom Registration. Atom name in current strand.
|
||||
// 46 - 48 Residue name curResName Registration. Residue name in current strand
|
||||
// 46 - 49 Residue name curResName Registration. Residue name in current strand
|
||||
// PDB spec defines 3-letter for residue name,
|
||||
// but 4-letter are commonly used
|
||||
// 50 Character curChainId Registration. Chain identifier in
|
||||
// current strand.
|
||||
// 51 - 54 Integer curResSeq Registration. Residue sequence number
|
||||
@@ -195,8 +206,10 @@ export function parseSheet(lines: Tokens, lineStart: number, lineEnd: number): C
|
||||
// 55 AChar curICode Registration. Insertion code in
|
||||
// current strand.
|
||||
// 57 - 60 Atom prevAtom Registration. Atom name in previous strand.
|
||||
// 61 - 63 Residue name prevResName Registration. Residue name in
|
||||
// 61 - 64 Residue name prevResName Registration. Residue name in
|
||||
// previous strand.
|
||||
// PDB spec defines 3-letter for residue name,
|
||||
// but 4-letter are commonly used
|
||||
// 65 Character prevChainId Registration. Chain identifier in
|
||||
// previous strand.
|
||||
// 66 - 69 Integer prevResSeq Registration. Residue sequence number
|
||||
@@ -204,28 +217,28 @@ export function parseSheet(lines: Tokens, lineStart: number, lineEnd: number): C
|
||||
// 70 AChar prevICode Registration. Insertion code in
|
||||
// previous strand.
|
||||
sheets.push({
|
||||
strand: line.substr(7, 3).trim(),
|
||||
sheetID: line.substr(11, 3).trim(),
|
||||
numStrands: line.substr(14, 2).trim(),
|
||||
initResName: line.substr(17, 3).trim(),
|
||||
initChainID: line.substr(21, 1).trim(),
|
||||
initSeqNum: line.substr(22, 4).trim(),
|
||||
initICode: line.substr(26, 1).trim(),
|
||||
endResName: line.substr(28, 3).trim(),
|
||||
endChainID: line.substr(32, 1).trim(),
|
||||
endSeqNum: line.substr(33, 4).trim(),
|
||||
endICode: line.substr(37, 1).trim(),
|
||||
sense: line.substr(38, 2).trim(),
|
||||
curAtom: line.substr(41, 4).trim(),
|
||||
curResName: line.substr(45, 3).trim(),
|
||||
curChainId: line.substr(49, 1).trim(),
|
||||
curResSeq: line.substr(50, 4).trim(),
|
||||
curICode: line.substr(54, 1).trim(),
|
||||
prevAtom: line.substr(56, 4).trim(),
|
||||
prevResName: line.substr(60, 3).trim(),
|
||||
prevChainId: line.substr(64, 1).trim(),
|
||||
prevResSeq: line.substr(65, 4).trim(),
|
||||
prevICode: line.substr(69, 1).trim(),
|
||||
strand: line.substring(7, 10).trim(),
|
||||
sheetID: line.substring(11, 14).trim(),
|
||||
numStrands: line.substring(14, 16).trim(),
|
||||
initResName: line.substring(17, 21).trim(),
|
||||
initChainID: line.substring(21, 22).trim(),
|
||||
initSeqNum: line.substring(22, 26).trim(),
|
||||
initICode: line.substring(26, 27).trim(),
|
||||
endResName: line.substring(28, 32).trim(),
|
||||
endChainID: line.substring(32, 33).trim(),
|
||||
endSeqNum: line.substring(33, 37).trim(),
|
||||
endICode: line.substring(37, 38).trim(),
|
||||
sense: line.substring(38, 40).trim(),
|
||||
curAtom: line.substring(41, 45).trim(),
|
||||
curResName: line.substring(45, 49).trim(),
|
||||
curChainId: line.substring(49, 50).trim(),
|
||||
curResSeq: line.substring(50, 54).trim(),
|
||||
curICode: line.substring(54, 55).trim(),
|
||||
prevAtom: line.substring(56, 60).trim(),
|
||||
prevResName: line.substring(60, 64).trim(),
|
||||
prevChainId: line.substring(64, 65).trim(),
|
||||
prevResSeq: line.substring(65, 69).trim(),
|
||||
prevICode: line.substring(69, 70).trim(),
|
||||
});
|
||||
}
|
||||
|
||||
|
||||
@@ -1,39 +1,46 @@
|
||||
/**
|
||||
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2019-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
|
||||
import { PluginContext } from '../../../mol-plugin/context';
|
||||
import { PluginState } from '../../../mol-plugin/state';
|
||||
import { PluginStateSnapshotManager } from '../../manager/snapshots';
|
||||
import { PluginStateAnimation } from '../model';
|
||||
|
||||
async function setPartialSnapshot(plugin: PluginContext, entry: PluginStateSnapshotManager.Entry, first = false) {
|
||||
if (entry.snapshot.data) {
|
||||
await plugin.runTask(plugin.state.data.setSnapshot(entry.snapshot.data));
|
||||
async function setPartialSnapshot(plugin: PluginContext, entry: Partial<PluginStateSnapshotManager.Entry['snapshot']>, first = false) {
|
||||
if (entry.data) {
|
||||
await plugin.runTask(plugin.state.data.setSnapshot(entry.data));
|
||||
// update the canvas3d trackball with the snapshot
|
||||
plugin.canvas3d?.setProps({
|
||||
trackball: entry.snapshot.canvas3d?.props?.trackball
|
||||
trackball: entry.canvas3d?.props?.trackball
|
||||
});
|
||||
|
||||
}
|
||||
|
||||
if (entry.snapshot.camera?.current) {
|
||||
if (entry.camera?.current) {
|
||||
plugin.canvas3d?.requestCameraReset({
|
||||
snapshot: entry.snapshot.camera.current,
|
||||
durationMs: first || entry.snapshot.camera.transitionStyle === 'instant'
|
||||
? 0 : entry.snapshot.camera.transitionDurationInMs,
|
||||
snapshot: entry.camera.current,
|
||||
durationMs: first || entry.camera.transitionStyle === 'instant'
|
||||
? 0 : entry.camera.transitionDurationInMs,
|
||||
});
|
||||
} else if (entry.snapshot.camera?.focus) {
|
||||
} else if (entry.camera?.focus) {
|
||||
plugin.managers.camera.focusObject({
|
||||
...entry.snapshot.camera.focus,
|
||||
durationMs: first || entry.snapshot.camera.transitionStyle === 'instant'
|
||||
? 0 : entry.snapshot.camera.transitionDurationInMs,
|
||||
...entry.camera.focus,
|
||||
durationMs: first || entry.camera.transitionStyle === 'instant'
|
||||
? 0 : entry.camera.transitionDurationInMs,
|
||||
});
|
||||
}
|
||||
}
|
||||
|
||||
type State = { totalDuration: number, snapshots: PluginStateSnapshotManager.Entry[], currentIndex: 0 };
|
||||
type State = {
|
||||
totalDuration: number,
|
||||
snapshots: PluginStateSnapshotManager.Entry[],
|
||||
currentIndex: number,
|
||||
currentTransitionFrame?: number,
|
||||
isInitial?: boolean,
|
||||
};
|
||||
|
||||
export const AnimateStateSnapshots = PluginStateAnimation.create({
|
||||
name: 'built-in.animate-state-snapshots',
|
||||
@@ -42,17 +49,17 @@ export const AnimateStateSnapshots = PluginStateAnimation.create({
|
||||
params: () => ({}),
|
||||
canApply(plugin) {
|
||||
const entries = plugin.managers.snapshot.state.entries;
|
||||
if (entries.size < 2) {
|
||||
return { canApply: false, reason: 'At least 2 states required.' };
|
||||
if (entries.size < 1) {
|
||||
return { canApply: false, reason: 'At least 1 state required.' };
|
||||
}
|
||||
if (entries.some(e => !!e?.snapshot.startAnimation)) {
|
||||
return { canApply: false, reason: 'Nested animations not supported.' };
|
||||
}
|
||||
return { canApply: plugin.managers.snapshot.state.entries.size > 1 };
|
||||
return { canApply: plugin.managers.snapshot.state.entries.size > 0 };
|
||||
},
|
||||
setup(_, __, plugin) {
|
||||
const pivot = plugin.managers.snapshot.state.entries.get(0)!;
|
||||
setPartialSnapshot(plugin, pivot, true);
|
||||
setPartialSnapshot(plugin, pivot.snapshot, true);
|
||||
},
|
||||
getDuration: (_, plugin) => {
|
||||
return {
|
||||
@@ -66,7 +73,8 @@ export const AnimateStateSnapshots = PluginStateAnimation.create({
|
||||
return {
|
||||
totalDuration: snapshots.reduce((a, b) => a + (b.snapshot.durationInMs ?? 0), 0),
|
||||
snapshots,
|
||||
currentIndex: 0
|
||||
currentIndex: 0,
|
||||
currentTransitionFrame: 0,
|
||||
} as State;
|
||||
},
|
||||
async apply(animState: State, t, ctx) {
|
||||
@@ -75,7 +83,9 @@ export const AnimateStateSnapshots = PluginStateAnimation.create({
|
||||
}
|
||||
|
||||
let ctime = 0, i = 0;
|
||||
let ftime = 0;
|
||||
for (const s of animState.snapshots) {
|
||||
ftime = t.current - ctime;
|
||||
ctime += s.snapshot.durationInMs ?? 0;
|
||||
if (t.current < ctime) {
|
||||
break;
|
||||
@@ -85,12 +95,114 @@ export const AnimateStateSnapshots = PluginStateAnimation.create({
|
||||
|
||||
if (i >= animState.snapshots.length) return { kind: 'finished' };
|
||||
|
||||
const { transition, camera, canvas3d } = animState.snapshots[i].snapshot;
|
||||
const frameIndex = PluginState.getStateTransitionFrameIndex(animState.snapshots[i].snapshot, ftime);
|
||||
if (transition && frameIndex !== undefined) {
|
||||
if (i === animState.currentIndex && frameIndex === animState.currentTransitionFrame) {
|
||||
return { kind: 'skip' };
|
||||
}
|
||||
|
||||
if (frameIndex === 0 || i !== animState.currentIndex) {
|
||||
await setPartialSnapshot(ctx.plugin, {
|
||||
...transition.frames[frameIndex],
|
||||
camera,
|
||||
canvas3d,
|
||||
});
|
||||
} else {
|
||||
await setPartialSnapshot(ctx.plugin, transition.frames[frameIndex]);
|
||||
}
|
||||
|
||||
return { kind: 'next', state: { ...animState, currentIndex: i, currentAnimationFrame: frameIndex } };
|
||||
}
|
||||
|
||||
if (i === animState.currentIndex) {
|
||||
return { kind: 'skip' };
|
||||
}
|
||||
|
||||
await setPartialSnapshot(ctx.plugin, animState.snapshots[i]);
|
||||
await setPartialSnapshot(ctx.plugin, animState.snapshots[i].snapshot);
|
||||
return { kind: 'next', state: { ...animState, currentIndex: i, currentAnimationFrame: undefined } };
|
||||
}
|
||||
});
|
||||
|
||||
return { kind: 'next', state: { ...animState, currentIndex: i } };
|
||||
export const AnimateStateSnapshotTransition = PluginStateAnimation.create({
|
||||
name: 'built-in.animate-state-snapshot-transition',
|
||||
display: { name: 'State Snapshot Transition' },
|
||||
isExportable: true,
|
||||
params: () => ({}),
|
||||
canApply(plugin) {
|
||||
const { snapshot } = plugin.managers;
|
||||
const { current } = snapshot;
|
||||
|
||||
if (!current?.snapshot.transition) {
|
||||
return { canApply: false, reason: 'No transition found' };
|
||||
}
|
||||
|
||||
return { canApply: true };
|
||||
},
|
||||
setup(_, __, plugin) {
|
||||
const { current } = plugin.managers.snapshot;
|
||||
if (!current) return;
|
||||
setPartialSnapshot(plugin, current.snapshot.transition?.frames[0] ?? current.snapshot, true);
|
||||
},
|
||||
getDuration: (_, plugin) => {
|
||||
const { current } = plugin.managers.snapshot;
|
||||
if (!current?.snapshot.transition) return { kind: 'fixed', durationMs: 0 };
|
||||
|
||||
if (current.snapshot.transition?.loop) {
|
||||
return { kind: 'infinite' };
|
||||
}
|
||||
|
||||
return {
|
||||
kind: 'fixed',
|
||||
durationMs: PluginState.getStateTransitionDuration(current.snapshot) ?? 0
|
||||
};
|
||||
},
|
||||
initialState: (_, plugin) => {
|
||||
const { current } = plugin.managers.snapshot;
|
||||
if (!current) return;
|
||||
|
||||
return {
|
||||
totalDuration: current.snapshot.transition?.loop ? Number.MAX_VALUE : (PluginState.getStateTransitionDuration(current.snapshot) ?? 0),
|
||||
snapshots: [current],
|
||||
currentIndex: 0,
|
||||
currentTransitionFrame: undefined,
|
||||
isInitial: true,
|
||||
} as State;
|
||||
},
|
||||
async apply(animState: State, t, ctx) {
|
||||
const snapshot = animState.snapshots[0]?.snapshot;
|
||||
|
||||
if (t.current >= animState.totalDuration) {
|
||||
if (snapshot?.transition && animState.isInitial) {
|
||||
const frameIndex = snapshot.transition.frames.length - 1;
|
||||
ctx.plugin.managers.snapshot.setSnapshotAnimationFrame(frameIndex, false);
|
||||
await setPartialSnapshot(ctx.plugin, snapshot.transition.frames[frameIndex]);
|
||||
}
|
||||
return { kind: 'finished' };
|
||||
}
|
||||
|
||||
if (!snapshot) return { kind: 'finished' };
|
||||
|
||||
const { transition, camera, canvas3d } = snapshot;
|
||||
const frameIndex = PluginState.getStateTransitionFrameIndex(snapshot, t.current);
|
||||
if (!transition || frameIndex === undefined) {
|
||||
return { kind: 'finished' };
|
||||
}
|
||||
|
||||
if (frameIndex === animState.currentTransitionFrame) {
|
||||
return { kind: 'skip' };
|
||||
}
|
||||
|
||||
ctx.plugin.managers.snapshot.setSnapshotAnimationFrame(frameIndex, false);
|
||||
if (frameIndex === 0) {
|
||||
await setPartialSnapshot(ctx.plugin, {
|
||||
...transition.frames[frameIndex],
|
||||
camera,
|
||||
canvas3d,
|
||||
});
|
||||
} else {
|
||||
await setPartialSnapshot(ctx.plugin, transition.frames[frameIndex]);
|
||||
}
|
||||
return { kind: 'next', state: { ...animState, currentAnimationFrame: frameIndex, isInitial: false } };
|
||||
}
|
||||
});
|
||||
@@ -1,5 +1,5 @@
|
||||
/**
|
||||
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2019-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
@@ -33,6 +33,10 @@ class PluginAnimationManager extends StatefulPluginComponent<PluginAnimationMana
|
||||
|
||||
get animations() { return this._animations; }
|
||||
|
||||
get isAnimatingStateTransition() {
|
||||
return this._current.anim.name === 'built-in.animate-state-snapshot-transition';
|
||||
}
|
||||
|
||||
private triggerUpdate() {
|
||||
this.events.updated.next(void 0);
|
||||
}
|
||||
@@ -150,6 +154,11 @@ class PluginAnimationManager extends StatefulPluginComponent<PluginAnimationMana
|
||||
}
|
||||
}
|
||||
|
||||
stopStateTransitionAnimation() {
|
||||
if (!this.isAnimatingStateTransition) return;
|
||||
return this.stop();
|
||||
}
|
||||
|
||||
get isAnimating() {
|
||||
return this.state.animationState === 'playing';
|
||||
}
|
||||
|
||||
@@ -8,6 +8,8 @@ import { getCellBoundingSphere } from '../../mol-plugin-state/manager/focus-came
|
||||
import { PluginStateObject } from '../../mol-plugin-state/objects';
|
||||
import { StateObjectCell } from '../../mol-state';
|
||||
import { PluginContext } from '../../mol-plugin/context';
|
||||
import { Script } from '../../mol-script/script';
|
||||
import { QueryContext, QueryFn, StructureElement, StructureSelection } from '../../mol-model/structure';
|
||||
|
||||
export type MarkdownExtensionEvent = 'click' | 'mouse-enter' | 'mouse-leave';
|
||||
|
||||
@@ -82,6 +84,72 @@ export const BuiltInMarkdownExtension: MarkdownExtension[] = [
|
||||
}
|
||||
}
|
||||
},
|
||||
{
|
||||
name: 'query',
|
||||
execute: ({ event, args, manager }) => {
|
||||
const expression = args['query'];
|
||||
if (!expression?.length) return;
|
||||
|
||||
// supported languages: mol-script, pymol, vmd, jmol
|
||||
const language = args['lang'] || 'mol-script';
|
||||
// supported actions: highlight, focus
|
||||
const action = parseArray(args['action'] || 'highlight');
|
||||
const focusRadius = parseFloat(args['focus-radius'] || '3');
|
||||
|
||||
if (event === 'mouse-leave') {
|
||||
if (action.includes('highlight')) {
|
||||
manager.plugin.managers.interactivity.lociHighlights.clearHighlights();
|
||||
}
|
||||
return;
|
||||
}
|
||||
|
||||
let query: QueryFn<StructureSelection>;
|
||||
try {
|
||||
query = Script.toQuery({
|
||||
language: language as Script.Language,
|
||||
expression
|
||||
});
|
||||
} catch (e) {
|
||||
console.warn(`Failed to parse query '${expression}' (${language})`, e);
|
||||
return;
|
||||
}
|
||||
|
||||
const structures = manager.plugin.state.data.selectQ(q => q.rootsOfType(PluginStateObject.Molecule.Structure));
|
||||
|
||||
if (event === 'mouse-enter') {
|
||||
if (!action.includes('focus')) {
|
||||
return;
|
||||
}
|
||||
manager.plugin.managers.interactivity.lociHighlights.clearHighlights();
|
||||
for (const structure of structures) {
|
||||
if (!structure.obj?.data) continue;
|
||||
const selection = query(new QueryContext(structure.obj.data));
|
||||
const loci = StructureSelection.toLociWithSourceUnits(selection);
|
||||
manager.plugin.managers.interactivity.lociHighlights.highlight({
|
||||
loci,
|
||||
}, false);
|
||||
}
|
||||
}
|
||||
|
||||
if (event === 'click') {
|
||||
if (!action.includes('focus')) {
|
||||
return;
|
||||
}
|
||||
const spheres = structures.map(s => {
|
||||
if (!s.obj?.data) return undefined;
|
||||
const selection = query(new QueryContext(s.obj.data));
|
||||
if (StructureSelection.isEmpty(selection)) return;
|
||||
|
||||
const loci = StructureSelection.toLociWithSourceUnits(selection);
|
||||
return StructureElement.Loci.getBoundary(loci).sphere;
|
||||
}).filter(s => !!s);
|
||||
|
||||
if (spheres.length) {
|
||||
manager.plugin.managers.camera.focusSpheres(spheres, s => s, { extraRadius: focusRadius });
|
||||
}
|
||||
}
|
||||
},
|
||||
},
|
||||
];
|
||||
|
||||
export class MarkdownExtensionManager {
|
||||
|
||||
@@ -19,20 +19,32 @@ import { PLUGIN_VERSION } from '../../mol-plugin/version';
|
||||
import { canvasToBlob } from '../../mol-canvas3d/util';
|
||||
import { Task } from '../../mol-task';
|
||||
import { StringLike } from '../../mol-io/common/string-like';
|
||||
import { SingleTaskQueue } from '../../mol-util/single-task-queue';
|
||||
|
||||
export { PluginStateSnapshotManager };
|
||||
|
||||
class PluginStateSnapshotManager extends StatefulPluginComponent<{
|
||||
current?: UUID | undefined,
|
||||
interface StateManagerState {
|
||||
current?: UUID,
|
||||
currentAnimationFrame?: number,
|
||||
entries: List<PluginStateSnapshotManager.Entry>,
|
||||
isPlaying: boolean,
|
||||
nextSnapshotDelayInMs: number
|
||||
}> {
|
||||
}
|
||||
|
||||
class PluginStateSnapshotManager extends StatefulPluginComponent<StateManagerState> {
|
||||
static DefaultNextSnapshotDelayInMs = 1500;
|
||||
|
||||
private entryMap = new Map<string, PluginStateSnapshotManager.Entry>();
|
||||
private defaultSnapshotId: UUID | undefined = undefined;
|
||||
|
||||
protected updateState(state: Partial<StateManagerState>) {
|
||||
if ('current' in state && !('curentAnimationFrame' in state)) {
|
||||
return super.updateState({ ...state, currentAnimationFrame: 0 });
|
||||
} else {
|
||||
return super.updateState(state);
|
||||
}
|
||||
}
|
||||
|
||||
readonly events = {
|
||||
changed: this.ev(),
|
||||
opened: this.ev(),
|
||||
@@ -155,6 +167,21 @@ class PluginStateSnapshotManager extends StatefulPluginComponent<{
|
||||
return e && e.snapshot;
|
||||
}
|
||||
|
||||
private animationFrameQueue = new SingleTaskQueue();
|
||||
setSnapshotAnimationFrame(frame: number, load = false) {
|
||||
if (this.updateState({ currentAnimationFrame: frame })) {
|
||||
this.events.changed.next(void 0);
|
||||
}
|
||||
|
||||
if (load) {
|
||||
this.animationFrameQueue.run(() => {
|
||||
const entry = this.getEntry(this.state.current);
|
||||
if (!entry) return Promise.resolve();
|
||||
return this.plugin.state.setAnimationSnapshot(entry.snapshot, frame);
|
||||
});
|
||||
}
|
||||
}
|
||||
|
||||
getNextId(id: string | undefined, dir: -1 | 1) {
|
||||
const len = this.state.entries.size;
|
||||
if (!id) {
|
||||
@@ -183,11 +210,6 @@ class PluginStateSnapshotManager extends StatefulPluginComponent<{
|
||||
}
|
||||
|
||||
async setStateSnapshot(snapshot: PluginStateSnapshotManager.StateSnapshot): Promise<PluginState.Snapshot | undefined> {
|
||||
if (snapshot.version !== PLUGIN_VERSION) {
|
||||
// TODO
|
||||
// console.warn('state snapshot version mismatch');
|
||||
}
|
||||
|
||||
this.clear();
|
||||
const entries = List<PluginStateSnapshotManager.Entry>().asMutable();
|
||||
for (const e of snapshot.entries) {
|
||||
@@ -343,6 +365,21 @@ class PluginStateSnapshotManager extends StatefulPluginComponent<{
|
||||
if (this.state.isPlaying) this.timeoutHandle = setTimeout(this.next, delay);
|
||||
};
|
||||
|
||||
private async startPlayback() {
|
||||
const { current } = this;
|
||||
if (!current) return;
|
||||
|
||||
// If there is a transition associated with the current snapshot, replay it
|
||||
if (current.snapshot.transition) {
|
||||
const snapshot = this.setCurrent(this.state.current!)!;
|
||||
await this.plugin.state.setSnapshot(snapshot);
|
||||
const delay = typeof snapshot.durationInMs !== 'undefined' ? snapshot.durationInMs : this.state.nextSnapshotDelayInMs;
|
||||
if (this.state.isPlaying) this.timeoutHandle = setTimeout(this.next, delay);
|
||||
} else {
|
||||
return this.next();
|
||||
}
|
||||
}
|
||||
|
||||
play(delayFirst: boolean = false) {
|
||||
this.updateState({ isPlaying: true });
|
||||
|
||||
@@ -357,11 +394,12 @@ class PluginStateSnapshotManager extends StatefulPluginComponent<{
|
||||
const delay = typeof snapshot.durationInMs !== 'undefined' ? snapshot.durationInMs : this.state.nextSnapshotDelayInMs;
|
||||
this.timeoutHandle = setTimeout(this.next, delay);
|
||||
} else {
|
||||
this.next();
|
||||
this.startPlayback();
|
||||
}
|
||||
}
|
||||
|
||||
stop() {
|
||||
this.plugin.managers.animation.stop();
|
||||
this.updateState({ isPlaying: false });
|
||||
if (typeof this.timeoutHandle !== 'undefined') clearTimeout(this.timeoutHandle);
|
||||
this.timeoutHandle = void 0;
|
||||
|
||||
@@ -49,18 +49,48 @@ export function getPlaneDataFromStructureSelections(s: ReadonlyArray<PluginState
|
||||
return { locis: s.map(v => v.loci) };
|
||||
}
|
||||
|
||||
export function getTransformFromParams(src:
|
||||
| { name: 'matrix', params: { data: Mat4, transpose?: boolean } }
|
||||
| { name: 'components', params: { translation: Vec3, axis: Vec3, angle: number } }
|
||||
) {
|
||||
const GetTransformState = {
|
||||
center: Vec3(),
|
||||
rotation: Mat4(),
|
||||
translationToCenter: Mat4(),
|
||||
translationFromCenter: Mat4(),
|
||||
translation: Mat4(),
|
||||
local: Mat4(),
|
||||
};
|
||||
|
||||
export function transformParamsNeedCentroid(src: TransformParam) {
|
||||
if (src.name === 'components' && src.params.rotationCenter?.name === 'centroid') {
|
||||
return true;
|
||||
}
|
||||
return false;
|
||||
}
|
||||
|
||||
export function getTransformFromParams(src: TransformParam, centroid: Vec3) {
|
||||
if (src.name === 'matrix') {
|
||||
const transform = Mat4();
|
||||
Mat4.copy(transform, src.params.data);
|
||||
if (src.params.transpose) Mat4.transpose(transform, transform);
|
||||
return transform;
|
||||
} else {
|
||||
const transform = Mat4.fromRotation(Mat4(), src.params.angle * Math.PI / 180, src.params.axis);
|
||||
Mat4.setTranslation(transform, src.params.translation);
|
||||
if (src.params.rotationCenter?.name === 'centroid') {
|
||||
Vec3.copy(GetTransformState.center, centroid);
|
||||
} else if (src.params.rotationCenter?.name === 'point') {
|
||||
Vec3.copy(GetTransformState.center, src.params.rotationCenter.params.point);
|
||||
} else {
|
||||
Vec3.set(GetTransformState.center, 0, 0, 0);
|
||||
}
|
||||
|
||||
Mat4.fromTranslation(GetTransformState.translationToCenter, GetTransformState.center);
|
||||
Mat4.fromRotation(GetTransformState.rotation, src.params.angle * Math.PI / 180, src.params.axis);
|
||||
Mat4.fromTranslation(GetTransformState.translationFromCenter, Vec3.negate(GetTransformState.center, GetTransformState.center));
|
||||
const transform = Mat4.mul3(
|
||||
Mat4(),
|
||||
GetTransformState.translationToCenter,
|
||||
GetTransformState.rotation,
|
||||
GetTransformState.translationFromCenter,
|
||||
);
|
||||
Mat4.fromTranslation(GetTransformState.translation, src.params.translation);
|
||||
Mat4.mul(transform, GetTransformState.translation, transform);
|
||||
return transform;
|
||||
}
|
||||
}
|
||||
@@ -80,9 +110,15 @@ export const TransformParam = PD.MappedStatic(
|
||||
translation: PD.Vec3(Vec3.create(0, 0, 0)),
|
||||
axis: PD.Vec3(Vec3.create(1, 0, 0)),
|
||||
angle: PD.Numeric(0, { min: -360, max: 360, step: 1 }, { description: 'Angle in Degrees' }),
|
||||
rotationCenter: PD.MappedStatic('point', {
|
||||
point: PD.Group({ point: PD.Vec3(Vec3.create(0, 0, 0)) }, { isFlat: true }),
|
||||
centroid: PD.Group({})
|
||||
}),
|
||||
},
|
||||
{ isFlat: true }
|
||||
),
|
||||
},
|
||||
{ label: 'Kind' },
|
||||
);
|
||||
);
|
||||
|
||||
export type TransformParam = (typeof TransformParam)['defaultValue']
|
||||
@@ -55,7 +55,7 @@ import { parseNctraj } from '../../mol-io/reader/nctraj/parser';
|
||||
import { coordinatesFromNctraj } from '../../mol-model-formats/structure/nctraj';
|
||||
import { topologyFromPrmtop } from '../../mol-model-formats/structure/prmtop';
|
||||
import { topologyFromTop } from '../../mol-model-formats/structure/top';
|
||||
import { getTransformFromParams, TransformParam } from './helpers';
|
||||
import { getTransformFromParams, TransformParam, transformParamsNeedCentroid } from './helpers';
|
||||
|
||||
export { CoordinatesFromDcd };
|
||||
export { CoordinatesFromXtc };
|
||||
@@ -225,7 +225,7 @@ const TopologyFromTop = PluginStateTransform.BuiltIn({
|
||||
}
|
||||
});
|
||||
|
||||
async function getTrajectory(ctx: RuntimeContext, obj: StateObject, coordinates: Coordinates) {
|
||||
export async function getTrajectory(ctx: RuntimeContext, obj: StateObject, coordinates: Coordinates) {
|
||||
if (obj.type === SO.Molecule.Topology.type) {
|
||||
const topology = obj.data as Topology;
|
||||
return await Model.trajectoryFromTopologyAndCoordinates(topology, coordinates).runInContext(ctx);
|
||||
@@ -355,7 +355,7 @@ const TrajectoryFromPDB = PluginStateTransform.BuiltIn({
|
||||
from: [SO.Data.String],
|
||||
to: SO.Molecule.Trajectory,
|
||||
params: {
|
||||
isPdbqt: PD.Boolean(false)
|
||||
isPdbqt: PD.Boolean(false),
|
||||
}
|
||||
})({
|
||||
apply({ a, params }) {
|
||||
@@ -578,7 +578,7 @@ const ModelFromTrajectory = PluginStateTransform.BuiltIn({
|
||||
isApplicable: a => a.data.frameCount > 0,
|
||||
apply({ a, params }) {
|
||||
return Task.create('Model from Trajectory', async ctx => {
|
||||
let modelIndex = params.modelIndex % a.data.frameCount;
|
||||
let modelIndex = Math.round(params.modelIndex) % a.data.frameCount;
|
||||
if (modelIndex < 0) modelIndex += a.data.frameCount;
|
||||
const model = await Task.resolveInContext(a.data.getFrameAtIndex(modelIndex), ctx);
|
||||
const label = `Model ${modelIndex + 1}`;
|
||||
@@ -644,8 +644,6 @@ const StructureFromModel = PluginStateTransform.BuiltIn({
|
||||
}
|
||||
});
|
||||
|
||||
const _translation = Vec3(), _m = Mat4(), _n = Mat4();
|
||||
|
||||
type TransformStructureConformation = typeof TransformStructureConformation
|
||||
const TransformStructureConformation = PluginStateTransform.BuiltIn({
|
||||
name: 'transform-structure-conformation',
|
||||
@@ -661,23 +659,8 @@ const TransformStructureConformation = PluginStateTransform.BuiltIn({
|
||||
return newParams.transform.name !== 'matrix';
|
||||
},
|
||||
apply({ a, params }) {
|
||||
// TODO: optimze
|
||||
// TODO: think of ways how to fast-track changes to this for animations
|
||||
|
||||
const transform = Mat4();
|
||||
|
||||
if (params.transform.name === 'components') {
|
||||
const { axis, angle, translation } = params.transform.params;
|
||||
const center = a.data.boundary.sphere.center;
|
||||
Mat4.fromTranslation(_m, Vec3.negate(_translation, center));
|
||||
Mat4.fromTranslation(_n, Vec3.add(_translation, center, translation));
|
||||
const rot = Mat4.fromRotation(Mat4(), Math.PI / 180 * angle, Vec3.normalize(Vec3(), axis));
|
||||
Mat4.mul3(transform, _n, rot, _m);
|
||||
} else if (params.transform.name === 'matrix') {
|
||||
Mat4.copy(transform, params.transform.params.data);
|
||||
if (params.transform.params.transpose) Mat4.transpose(transform, transform);
|
||||
}
|
||||
|
||||
const center = transformParamsNeedCentroid(params.transform) ? a.data.boundary.sphere.center : Vec3.unit;
|
||||
const transform = getTransformFromParams(params.transform, center);
|
||||
const s = Structure.transform(a.data, transform);
|
||||
return new SO.Molecule.Structure(s, { label: a.label, description: `${a.description} [Transformed]` });
|
||||
},
|
||||
@@ -715,7 +698,8 @@ const StructureInstances = PluginStateTransform.BuiltIn({
|
||||
return true;
|
||||
},
|
||||
apply({ a, params }) {
|
||||
const instances = params.transforms.map(t => getTransformFromParams(t.transform));
|
||||
const center = params.transforms.some(t => transformParamsNeedCentroid(t.transform)) ? a.data.boundary.sphere.center : Vec3.unit;
|
||||
const instances = params.transforms.map(t => getTransformFromParams(t.transform, center));
|
||||
if (!instances.length) {
|
||||
return a;
|
||||
}
|
||||
|
||||
@@ -20,7 +20,7 @@ import { Grid, Volume } from '../../mol-model/volume';
|
||||
import { PluginContext } from '../../mol-plugin/context';
|
||||
import { StateSelection } from '../../mol-state';
|
||||
import { volumeFromSegmentationData } from '../../mol-model-formats/volume/segmentation';
|
||||
import { getTransformFromParams, TransformParam } from './helpers';
|
||||
import { getTransformFromParams, TransformParam, transformParamsNeedCentroid } from './helpers';
|
||||
|
||||
export { VolumeFromCcp4 };
|
||||
export { VolumeFromDsn6 };
|
||||
@@ -248,7 +248,8 @@ export const VolumeTransform = PluginStateTransform.BuiltIn({
|
||||
},
|
||||
apply({ a, params }) {
|
||||
// similar to StateTransforms.Model.TransformStructureConformation;
|
||||
const transform = getTransformFromParams(params.transform);
|
||||
const center = transformParamsNeedCentroid(params.transform) ? Grid.getBoundingSphere(a.data.grid).center : Vec3.unit;
|
||||
const transform = getTransformFromParams(params.transform, center);
|
||||
const gridTransform = {
|
||||
kind: 'matrix' as const,
|
||||
matrix: Mat4.mul(Mat4(), transform, Grid.getGridToCartesianTransform(a.data.grid)),
|
||||
@@ -281,13 +282,14 @@ export const VolumeInstances = PluginStateTransform.BuiltIn({
|
||||
return true;
|
||||
},
|
||||
apply({ a, params }) {
|
||||
const instances = params.transforms.map(t => ({ transform: getTransformFromParams(t.transform) }));
|
||||
const center = params.transforms.some(t => transformParamsNeedCentroid(t.transform)) ? Grid.getBoundingSphere(a.data.grid).center : Vec3.unit;
|
||||
const instances = params.transforms.map(t => ({ transform: getTransformFromParams(t.transform, center) }));
|
||||
if (!instances.length) {
|
||||
return a;
|
||||
}
|
||||
return new SO.Volume.Data({
|
||||
...a.data,
|
||||
instances: params.transforms.map(t => ({ transform: getTransformFromParams(t.transform) })),
|
||||
instances,
|
||||
}, {
|
||||
label: a.label,
|
||||
description: `${a.description} [Instanced]`,
|
||||
|
||||
@@ -16,7 +16,7 @@ import { PluginCommands } from '../mol-plugin/commands';
|
||||
import { StateTransformer } from '../mol-state';
|
||||
import { PluginReactContext, PluginUIComponent } from './base';
|
||||
import { IconButton } from './controls/common';
|
||||
import { Icon, NavigateBeforeSvg, NavigateNextSvg, SkipPreviousSvg, StopSvg, PlayArrowSvg, SubscriptionsOutlinedSvg, BuildSvg } from './controls/icons';
|
||||
import { Icon, NavigateBeforeSvg, NavigateNextSvg, SkipPreviousSvg, StopSvg, PlayArrowSvg, SubscriptionsOutlinedSvg, BuildSvg, AnimationSvg, RefreshSvg } from './controls/icons';
|
||||
import { AnimationControls } from './state/animation';
|
||||
import { StructureComponentControls } from './structure/components';
|
||||
import { StructureMeasurementsControls } from './structure/measurements';
|
||||
@@ -27,6 +27,8 @@ import { PluginConfig } from '../mol-plugin/config';
|
||||
import { StructureSuperpositionControls } from './structure/superposition';
|
||||
import { StructureQuickStylesControls } from './structure/quick-styles';
|
||||
import { Markdown } from './controls/markdown';
|
||||
import { Slider } from './controls/slider';
|
||||
import { AnimateStateSnapshotTransition } from '../mol-plugin-state/animation/built-in/state-snapshots';
|
||||
|
||||
export class TrajectoryViewportControls extends PluginUIComponent<{}, { show: boolean, label: string }> {
|
||||
state = { show: false, label: '' };
|
||||
@@ -102,11 +104,10 @@ export class TrajectoryViewportControls extends PluginUIComponent<{}, { show: bo
|
||||
}
|
||||
}
|
||||
|
||||
export class StateSnapshotViewportControls extends PluginUIComponent<{}, { isBusy: boolean, show: boolean }> {
|
||||
state = { isBusy: false, show: true };
|
||||
export class StateSnapshotViewportControls extends PluginUIComponent<{}, { isBusy: boolean, show: boolean, showAnimation: boolean }> {
|
||||
state = { isBusy: false, show: true, showAnimation: false };
|
||||
|
||||
componentDidMount() {
|
||||
// TODO: this needs to be diabled when the state is updating!
|
||||
this.subscribe(this.plugin.managers.snapshot.events.changed, () => this.forceUpdate());
|
||||
this.subscribe(this.plugin.behaviors.state.isBusy, isBusy => this.setState({ isBusy }));
|
||||
this.subscribe(this.plugin.behaviors.state.isAnimating, isBusy => this.setState({ isBusy }));
|
||||
@@ -168,27 +169,66 @@ export class StateSnapshotViewportControls extends PluginUIComponent<{}, { isBus
|
||||
this.plugin.managers.snapshot.togglePlay();
|
||||
};
|
||||
|
||||
toggleShowAnimation = () => {
|
||||
this.setState({ showAnimation: !this.state.showAnimation });
|
||||
};
|
||||
|
||||
toggleStateAnimation = () => {
|
||||
if (this.state.isBusy) {
|
||||
this.plugin.managers.animation.stop();
|
||||
} else {
|
||||
this.plugin.managers.animation.play(AnimateStateSnapshotTransition, {});
|
||||
}
|
||||
};
|
||||
|
||||
get isStateTransitionPlaying() {
|
||||
return this.plugin.managers.animation.isAnimatingStateTransition;
|
||||
}
|
||||
|
||||
render() {
|
||||
const snapshots = this.plugin.managers.snapshot;
|
||||
const count = snapshots.state.entries.size;
|
||||
|
||||
if (count < 2 || !this.state.show) {
|
||||
if (!count || !this.state.show) {
|
||||
return null;
|
||||
}
|
||||
|
||||
const current = snapshots.state.current;
|
||||
const isPlaying = snapshots.state.isPlaying;
|
||||
const entry = snapshots.getEntry(current);
|
||||
const hasAnimation = !!entry?.snapshot.transition;
|
||||
|
||||
const disabled = isPlaying || (this.state.isBusy && !this.isStateTransitionPlaying);
|
||||
|
||||
return <div className='msp-state-snapshot-viewport-controls'>
|
||||
<select className='msp-form-control' value={current || 'none'} onChange={this.change} disabled={this.state.isBusy || isPlaying}>
|
||||
<select className='msp-form-control' value={current || 'none'} onChange={this.change} disabled={disabled}>
|
||||
{!current && <option key='none' value='none'></option>}
|
||||
{snapshots.state.entries.valueSeq().map((e, i) => <option key={e!.snapshot.id} value={e!.snapshot.id}>{`[${i! + 1}/${count}]`} {e!.name || new Date(e!.timestamp).toLocaleString()}</option>)}
|
||||
</select>
|
||||
<IconButton svg={isPlaying ? StopSvg : PlayArrowSvg} title={isPlaying ? 'Pause' : 'Cycle States'} onClick={this.togglePlay}
|
||||
disabled={isPlaying ? false : this.state.isBusy} />
|
||||
disabled={isPlaying ? false : (this.state.isBusy && !this.isStateTransitionPlaying)} />
|
||||
{!isPlaying && <>
|
||||
<IconButton svg={NavigateBeforeSvg} title='Previous State' onClick={this.prev} disabled={this.state.isBusy || isPlaying} />
|
||||
<IconButton svg={NavigateNextSvg} title='Next State' onClick={this.next} disabled={this.state.isBusy || isPlaying} />
|
||||
{count > 1 && <IconButton svg={NavigateBeforeSvg} title='Previous State' onClick={this.prev} disabled={disabled} />}
|
||||
{count > 1 && <IconButton svg={NavigateNextSvg} title='Next State' onClick={this.next} disabled={disabled} />}
|
||||
{hasAnimation && <IconButton svg={AnimationSvg} className='msp-state-snapshot-animation-button' title='Animation' onClick={this.toggleShowAnimation} disabled={!hasAnimation} toggleState={this.state.showAnimation} />}
|
||||
</>}
|
||||
{hasAnimation && this.state.showAnimation && !isPlaying && <>
|
||||
<div className='msp-state-snapshot-animation-slider msp-form-control'>
|
||||
<Slider
|
||||
value={snapshots.state.currentAnimationFrame ?? 0}
|
||||
min={1}
|
||||
step={1}
|
||||
max={(entry?.snapshot.transition?.frames.length ?? 1)}
|
||||
onChange={() => { }}
|
||||
onChangeImmediate={v => {
|
||||
snapshots.setSnapshotAnimationFrame(v - 1, true);
|
||||
}}
|
||||
hideInput
|
||||
disabled={this.state.isBusy}
|
||||
/>
|
||||
|
||||
</div>
|
||||
<IconButton svg={this.state.isBusy ? StopSvg : RefreshSvg} title={this.state.isBusy ? 'Stop' : 'Replay'} onClick={this.toggleStateAnimation} toggleState={false} />
|
||||
</>}
|
||||
</div>;
|
||||
}
|
||||
|
||||
@@ -1,5 +1,5 @@
|
||||
/**
|
||||
* Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2020-2025 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>
|
||||
@@ -70,6 +70,8 @@ export function AccountTreeOutlinedSvg() { return _AccountTreeOutlined; }
|
||||
const _Add = <svg width='24px' height='24px' viewBox='0 0 24 24'><path d='M19 13h-6v6h-2v-6H5v-2h6V5h2v6h6v2z' /></svg>;
|
||||
export function AddSvg() { return _Add; }
|
||||
const _ArrowDownward = <svg width='24px' height='24px' viewBox='0 0 24 24'><path d='M20 12l-1.41-1.41L13 16.17V4h-2v12.17l-5.58-5.59L4 12l8 8 8-8z' /></svg>;
|
||||
export function AnimationSvg() { return _Animation; }
|
||||
const _Animation = <svg width='24px' height='24px' viewBox='0 0 24 24'><path d='M15 2c-2.71 0-5.05 1.54-6.22 3.78-1.28.67-2.34 1.72-3 3C3.54 9.95 2 12.29 2 15c0 3.87 3.13 7 7 7 2.71 0 5.05-1.54 6.22-3.78 1.28-.67 2.34-1.72 3-3C20.46 14.05 22 11.71 22 9c0-3.87-3.13-7-7-7M9 20c-2.76 0-5-2.24-5-5 0-1.12.37-2.16 1-3 0 3.87 3.13 7 7 7-.84.63-1.88 1-3 1m3-3c-2.76 0-5-2.24-5-5 0-1.12.37-2.16 1-3 0 3.86 3.13 6.99 7 7-.84.63-1.88 1-3 1m4.7-3.3c-.53.19-1.1.3-1.7.3-2.76 0-5-2.24-5-5 0-.6.11-1.17.3-1.7.53-.19 1.1-.3 1.7-.3 2.76 0 5 2.24 5 5 0 .6-.11 1.17-.3 1.7M19 12c0-3.86-3.13-6.99-7-7 .84-.63 1.87-1 3-1 2.76 0 5 2.24 5 5 0 1.12-.37 2.16-1 3' /></svg>;
|
||||
export function ArrowDownwardSvg() { return _ArrowDownward; }
|
||||
const _ArrowDropDown = <svg width='24px' height='24px' viewBox='0 0 24 24'><path d='M7 10l5 5 5-5z' /></svg>;
|
||||
export function ArrowDropDownSvg() { return _ArrowDropDown; }
|
||||
|
||||
@@ -1,5 +1,5 @@
|
||||
/**
|
||||
* Copyright (c) 2018-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2018-2025 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>
|
||||
@@ -18,7 +18,8 @@ export class Slider extends React.Component<{
|
||||
onChange: (v: number) => void,
|
||||
onChangeImmediate?: (v: number) => void,
|
||||
disabled?: boolean,
|
||||
onEnter?: () => void
|
||||
onEnter?: () => void,
|
||||
hideInput?: boolean
|
||||
}, { isChanging: boolean, current: number }> {
|
||||
|
||||
state = { isChanging: false, current: 0 };
|
||||
@@ -69,7 +70,7 @@ export class Slider extends React.Component<{
|
||||
render() {
|
||||
let step = this.props.step;
|
||||
if (step === void 0) step = 1;
|
||||
return <div className='msp-slider'>
|
||||
return <div className={!this.props.hideInput ? 'msp-slider' : 'msp-slider msp-slider-no-input'}>
|
||||
<div>
|
||||
<SliderBase min={this.props.min} max={this.props.max} step={step} value={this.state.current} disabled={this.props.disabled}
|
||||
onBeforeChange={this.begin}
|
||||
|
||||
@@ -133,6 +133,16 @@
|
||||
bottom: 0;
|
||||
}
|
||||
|
||||
&-no-input {
|
||||
> div:first-child {
|
||||
right: 18px;
|
||||
}
|
||||
> div:last-child {
|
||||
visibility: hidden;
|
||||
width: 0;
|
||||
}
|
||||
}
|
||||
|
||||
input[type=text] {
|
||||
padding-right: 6px;
|
||||
padding-left: 4px;
|
||||
|
||||
@@ -454,6 +454,17 @@
|
||||
}
|
||||
}
|
||||
|
||||
.msp-state-snapshot-animation-slider {
|
||||
position: relative;
|
||||
display: inline-block;
|
||||
width: 120px;
|
||||
line-height: $row-height;
|
||||
}
|
||||
|
||||
.msp-state-snapshot-animation-button {
|
||||
margin-left: $control-spacing;
|
||||
}
|
||||
|
||||
.msp-animation-viewport-controls {
|
||||
line-height: $row-height;
|
||||
float: left;
|
||||
@@ -475,6 +486,7 @@
|
||||
left: 0;
|
||||
margin-top: $control-spacing;
|
||||
background: $control-background;
|
||||
z-index: 10001;
|
||||
|
||||
.msp-control-row:first-child {
|
||||
margin-top: 0;
|
||||
|
||||
@@ -96,30 +96,32 @@ export class ViewportControls extends PluginUIComponent<ViewportControlsProps, V
|
||||
render() {
|
||||
return <div className={'msp-viewport-controls'}>
|
||||
<div className='msp-viewport-controls-buttons'>
|
||||
<div className='msp-hover-box-wrapper'>
|
||||
<div className='msp-semi-transparent-background' />
|
||||
{this.icon(AutorenewSvg, this.resetCamera, 'Reset Zoom')}
|
||||
<div className='msp-hover-box-body'>
|
||||
<div className='msp-flex-column'>
|
||||
<div className='msp-flex-row'>
|
||||
<Button onClick={() => this.resetCamera()} disabled={!this.state.isCameraResetEnabled} title='Set camera zoom to fit the visible scene into view'>
|
||||
Reset Zoom
|
||||
</Button>
|
||||
</div>
|
||||
<div className='msp-flex-row'>
|
||||
<Button onClick={() => PluginCommands.Camera.OrientAxes(this.plugin)} disabled={!this.state.isCameraResetEnabled} title='Align principal component axes of the loaded structures to the screen axes (“lay flat”)'>
|
||||
Orient Axes
|
||||
</Button>
|
||||
</div>
|
||||
<div className='msp-flex-row'>
|
||||
<Button onClick={() => PluginCommands.Camera.ResetAxes(this.plugin)} disabled={!this.state.isCameraResetEnabled} title='Align Cartesian axes to the screen axes'>
|
||||
Reset Axes
|
||||
</Button>
|
||||
{this.plugin.config.get(PluginConfig.Viewport.ShowReset) &&
|
||||
<div className='msp-hover-box-wrapper'>
|
||||
<div className='msp-semi-transparent-background' />
|
||||
{this.icon(AutorenewSvg, this.resetCamera, 'Reset Zoom')}
|
||||
<div className='msp-hover-box-body'>
|
||||
<div className='msp-flex-column'>
|
||||
<div className='msp-flex-row'>
|
||||
<Button onClick={() => this.resetCamera()} disabled={!this.state.isCameraResetEnabled} title='Set camera zoom to fit the visible scene into view'>
|
||||
Reset Zoom
|
||||
</Button>
|
||||
</div>
|
||||
<div className='msp-flex-row'>
|
||||
<Button onClick={() => PluginCommands.Camera.OrientAxes(this.plugin)} disabled={!this.state.isCameraResetEnabled} title='Align principal component axes of the loaded structures to the screen axes (“lay flat”)'>
|
||||
Orient Axes
|
||||
</Button>
|
||||
</div>
|
||||
<div className='msp-flex-row'>
|
||||
<Button onClick={() => PluginCommands.Camera.ResetAxes(this.plugin)} disabled={!this.state.isCameraResetEnabled} title='Align Cartesian axes to the screen axes'>
|
||||
Reset Axes
|
||||
</Button>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div className='msp-hover-box-spacer'></div>
|
||||
</div>
|
||||
<div className='msp-hover-box-spacer'></div>
|
||||
</div>
|
||||
}
|
||||
{this.plugin.config.get(PluginConfig.Viewport.ShowScreenshotControls) && <div>
|
||||
<div className='msp-semi-transparent-background' />
|
||||
{this.icon(CameraOutlinedSvg, this.toggleScreenshotExpanded, 'Screenshot / State Snapshot', this.state.isScreenshotExpanded)}
|
||||
|
||||
@@ -5,7 +5,7 @@
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
|
||||
import { produce } from 'immer';
|
||||
import { create as produce } from 'mutative';
|
||||
import { throttleTime } from 'rxjs';
|
||||
import { Canvas3DContext, Canvas3DParams, Canvas3DProps } from '../../mol-canvas3d/canvas3d';
|
||||
import { PluginCommands } from '../../mol-plugin/commands';
|
||||
|
||||
@@ -11,7 +11,16 @@ import { PluginAnimationManager } from '../mol-plugin-state/manager/animation';
|
||||
import { isTimingMode } from '../mol-util/debug';
|
||||
import { printTimerResults } from '../mol-gl/webgl/timer';
|
||||
|
||||
const MaxProperFrameDelta = 1000 / 30;
|
||||
|
||||
export class PluginAnimationLoop {
|
||||
private lastTickT: number = 0;
|
||||
// Proper time is used to prevent animations from skipping
|
||||
// if there is a blocking operation, e.g., shader compilation
|
||||
// The drawback of this is that sometimes the animation will take
|
||||
// longer than intended, but hopefully that's a reasonable tradeoff
|
||||
private properTimeT: number = 0;
|
||||
|
||||
private currentFrame: any = void 0;
|
||||
private _isAnimating = false;
|
||||
|
||||
@@ -34,21 +43,26 @@ export class PluginAnimationLoop {
|
||||
}
|
||||
|
||||
private frame = () => {
|
||||
this.tick(now());
|
||||
const t = now();
|
||||
const dt = t - this.lastTickT;
|
||||
this.lastTickT = t;
|
||||
this.properTimeT += Math.min(dt, MaxProperFrameDelta);
|
||||
this.tick(this.properTimeT);
|
||||
if (this._isAnimating) {
|
||||
this.currentFrame = requestAnimationFrame(this.frame);
|
||||
}
|
||||
};
|
||||
|
||||
resetTime(t: number = now()) {
|
||||
resetTime(t: number) {
|
||||
this.plugin.canvas3d?.resetTime(t);
|
||||
}
|
||||
|
||||
start(options?: { immediate?: boolean }) {
|
||||
this.plugin.canvas3d?.resume();
|
||||
this._isAnimating = true;
|
||||
this.resetTime();
|
||||
// TODO: should immediate be the default mode?
|
||||
this.resetTime(0);
|
||||
this.properTimeT = 0;
|
||||
this.lastTickT = now();
|
||||
if (options?.immediate) this.frame();
|
||||
else this.currentFrame = requestAnimationFrame(this.frame);
|
||||
}
|
||||
|
||||
@@ -52,6 +52,7 @@ export const PluginConfig = {
|
||||
EmdbHeaderServer: item('volume-streaming.emdb-header-server', 'https://files.wwpdb.org/pub/emdb/structures'),
|
||||
},
|
||||
Viewport: {
|
||||
ShowReset: item('viewer.show-reset-button', true),
|
||||
ShowExpand: item('viewer.show-expand-button', true),
|
||||
ShowControls: item('viewer.show-controls-button', true),
|
||||
ShowSettings: item('viewer.show-settings-button', true),
|
||||
|
||||
@@ -5,7 +5,7 @@
|
||||
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
||||
*/
|
||||
|
||||
import { produce, setAutoFreeze } from 'immer';
|
||||
import { create as produce } from 'mutative';
|
||||
import { List } from 'immutable';
|
||||
import { merge, Subscription } from 'rxjs';
|
||||
import { debounceTime, filter, take, throttleTime } from 'rxjs/operators';
|
||||
@@ -529,11 +529,6 @@ export class PluginContext {
|
||||
}
|
||||
|
||||
constructor(public spec: PluginSpec) {
|
||||
// the reason for this is that sometimes, transform params get modified inline (i.e. palette.valueLabel)
|
||||
// and freezing the params object causes "read-only exception"
|
||||
// TODO: is this the best place to do it?
|
||||
setAutoFreeze(false);
|
||||
|
||||
setSaccharideCompIdMapType(this.config.get(PluginConfig.Structure.SaccharideCompIdMapType) ?? 'default');
|
||||
}
|
||||
}
|
||||
@@ -9,7 +9,7 @@ import { PartialCanvas3DProps } from '../mol-canvas3d/canvas3d';
|
||||
import { AnimateAssemblyUnwind } from '../mol-plugin-state/animation/built-in/assembly-unwind';
|
||||
import { AnimateCameraSpin } from '../mol-plugin-state/animation/built-in/camera-spin';
|
||||
import { AnimateModelIndex } from '../mol-plugin-state/animation/built-in/model-index';
|
||||
import { AnimateStateSnapshots } from '../mol-plugin-state/animation/built-in/state-snapshots';
|
||||
import { AnimateStateSnapshotTransition, AnimateStateSnapshots } from '../mol-plugin-state/animation/built-in/state-snapshots';
|
||||
import { PluginStateAnimation } from '../mol-plugin-state/animation/model';
|
||||
import { DataFormatProvider } from '../mol-plugin-state/formats/provider';
|
||||
import { StateAction, StateTransformer } from '../mol-state';
|
||||
@@ -139,6 +139,7 @@ export const DefaultPluginSpec = (): PluginSpec => ({
|
||||
AnimateCameraSpin,
|
||||
AnimateCameraRock,
|
||||
AnimateStateSnapshots,
|
||||
AnimateStateSnapshotTransition,
|
||||
AnimateAssemblyUnwind,
|
||||
AnimateStructureSpin,
|
||||
AnimateStateInterpolation
|
||||
|
||||
@@ -1,12 +1,12 @@
|
||||
/**
|
||||
* Copyright (c) 2018-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
||||
* @author Adam Midlik <midlik@gmail.com>
|
||||
*/
|
||||
|
||||
import { produce } from 'immer';
|
||||
import { create as produce } from 'mutative';
|
||||
import { merge } from 'rxjs';
|
||||
import { Camera } from '../mol-canvas3d/camera';
|
||||
import { Canvas3DContext, Canvas3DParams, Canvas3DProps } from '../mol-canvas3d/canvas3d';
|
||||
@@ -25,6 +25,8 @@ import { PluginBehavior } from './behavior';
|
||||
import { PluginCommands } from './commands';
|
||||
import { PluginConfig } from './config';
|
||||
import { PluginContext } from './context';
|
||||
import { AnimateStateSnapshotTransition } from '../mol-plugin-state/animation/built-in/state-snapshots';
|
||||
import { Scheduler } from '../mol-task';
|
||||
|
||||
export { PluginState };
|
||||
|
||||
@@ -118,6 +120,32 @@ class PluginState extends PluginComponent {
|
||||
}
|
||||
if (snapshot.startAnimation) {
|
||||
this.animation.start();
|
||||
return;
|
||||
}
|
||||
|
||||
if (snapshot.transition?.autoplay) {
|
||||
await Scheduler.immediatePromise();
|
||||
this.animation.play(AnimateStateSnapshotTransition, {});
|
||||
}
|
||||
}
|
||||
|
||||
async setAnimationSnapshot(snapshot: PluginState.Snapshot, frameIndex: number) {
|
||||
await this.animation.stopStateTransitionAnimation();
|
||||
|
||||
const { transition } = snapshot;
|
||||
if (!transition) return;
|
||||
const finalIndex = Math.min(frameIndex, transition.frames.length - 1);
|
||||
const frame = transition.frames[finalIndex] ?? snapshot.data;
|
||||
if (frame.data) await this.plugin.runTask(this.data.setSnapshot(frame.data));
|
||||
if (frame.canvas3d?.props) {
|
||||
const settings = PD.normalizeParams(Canvas3DParams, frame.canvas3d.props, 'children');
|
||||
this.plugin.canvas3d?.setProps(settings);
|
||||
}
|
||||
if (frame.camera?.current) {
|
||||
PluginCommands.Camera.Reset(this.plugin, {
|
||||
snapshot: frame.camera.current,
|
||||
durationMs: frame.camera.transitionStyle === 'animate' ? frame.camera.transitionDurationInMs : undefined,
|
||||
});
|
||||
}
|
||||
}
|
||||
|
||||
@@ -211,7 +239,48 @@ namespace PluginState {
|
||||
structureComponentManager?: {
|
||||
options?: StructureComponentManager.Options
|
||||
},
|
||||
durationInMs?: number
|
||||
durationInMs?: number,
|
||||
transition?: StateTransition,
|
||||
}
|
||||
|
||||
export interface StateTransition {
|
||||
autoplay?: boolean,
|
||||
loop?: boolean,
|
||||
frames: {
|
||||
durationInMs: number,
|
||||
data: State.Snapshot,
|
||||
camera?: Snapshot['camera'],
|
||||
canvas3d?: { props?: Canvas3DProps },
|
||||
}[],
|
||||
}
|
||||
|
||||
export function getStateTransitionDuration(snapshot: Snapshot): number | undefined {
|
||||
const { transition } = snapshot;
|
||||
if (!transition) return undefined;
|
||||
let totalDuration = 0;
|
||||
for (let i = 0; i < transition.frames.length; i++) {
|
||||
const frame = transition.frames[i];
|
||||
totalDuration += frame.durationInMs;
|
||||
}
|
||||
return totalDuration;
|
||||
}
|
||||
|
||||
export function getStateTransitionFrameIndex(snapshot: Snapshot, timestamp: number): number | undefined {
|
||||
const { transition } = snapshot;
|
||||
if (!transition) return undefined;
|
||||
|
||||
let t = timestamp;
|
||||
if (transition.loop) {
|
||||
t %= getStateTransitionDuration(snapshot) ?? 1;
|
||||
}
|
||||
|
||||
let currentDuration = 0;
|
||||
for (let i = 0; i < transition.frames.length; i++) {
|
||||
if (currentDuration >= t) return i;
|
||||
const frame = transition.frames[i];
|
||||
currentDuration += frame.durationInMs;
|
||||
}
|
||||
return transition.frames.length - 1;
|
||||
}
|
||||
|
||||
export type SnapshotType = 'json' | 'molj' | 'zip' | 'molx'
|
||||
|
||||
@@ -2,6 +2,7 @@
|
||||
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
||||
* @author Gianluca Tomasello <giagitom@gmail.com>
|
||||
*/
|
||||
|
||||
import { ParamDefinition as PD } from '../../mol-util/param-definition';
|
||||
@@ -26,9 +27,11 @@ import { addSphere } from '../../mol-geo/geometry/mesh/builder/sphere';
|
||||
import { sphereVertexCount } from '../../mol-geo/primitive/sphere';
|
||||
import { Points } from '../../mol-geo/geometry/points/points';
|
||||
import { PointsBuilder } from '../../mol-geo/geometry/points/points-builder';
|
||||
import { Mat4 } from '../../mol-math/linear-algebra';
|
||||
|
||||
export const VolumeDotParams = {
|
||||
isoValue: Volume.IsoValueParam,
|
||||
perturbPositions: PD.Boolean(false)
|
||||
};
|
||||
export type VolumeDotParams = typeof VolumeDotParams
|
||||
export type VolumeDotProps = PD.Values<VolumeDotParams>
|
||||
@@ -58,9 +61,10 @@ export function VolumeSphereImpostorVisual(materialId: number): VolumeVisual<Vol
|
||||
createLocationIterator: createVolumeCellLocationIterator,
|
||||
getLoci: getDotLoci,
|
||||
eachLocation: eachDot,
|
||||
setUpdateState: (state: VisualUpdateState, volume: Volume, newProps: PD.Values<VolumeSphereParams>, currentProps: PD.Values<VolumeSphereParams>) => {
|
||||
setUpdateState: (state: VisualUpdateState, volume: Volume, newProps: PD.Values<VolumeSphereParams>, currentProps: PD.Values<VolumeSphereParams>, newTheme: Theme, currentTheme: Theme) => {
|
||||
state.createGeometry = (
|
||||
!Volume.IsoValue.areSame(newProps.isoValue, currentProps.isoValue, volume.grid.stats)
|
||||
!Volume.IsoValue.areSame(newProps.isoValue, currentProps.isoValue, volume.grid.stats) ||
|
||||
newProps.perturbPositions !== currentProps.perturbPositions
|
||||
);
|
||||
},
|
||||
geometryUtils: Spheres.Utils,
|
||||
@@ -77,9 +81,10 @@ export function VolumeSphereMeshVisual(materialId: number): VolumeVisual<VolumeS
|
||||
createLocationIterator: createVolumeCellLocationIterator,
|
||||
getLoci: getDotLoci,
|
||||
eachLocation: eachDot,
|
||||
setUpdateState: (state: VisualUpdateState, volume: Volume, newProps: PD.Values<VolumeSphereParams>, currentProps: PD.Values<VolumeSphereParams>) => {
|
||||
setUpdateState: (state: VisualUpdateState, volume: Volume, newProps: PD.Values<VolumeSphereParams>, currentProps: PD.Values<VolumeSphereParams>, newTheme: Theme, currentTheme: Theme) => {
|
||||
state.createGeometry = (
|
||||
!Volume.IsoValue.areSame(newProps.isoValue, currentProps.isoValue, volume.grid.stats) ||
|
||||
newProps.perturbPositions !== currentProps.perturbPositions ||
|
||||
newProps.sizeFactor !== currentProps.sizeFactor ||
|
||||
newProps.detail !== currentProps.detail
|
||||
);
|
||||
@@ -91,6 +96,26 @@ export function VolumeSphereMeshVisual(materialId: number): VolumeVisual<VolumeS
|
||||
}, materialId);
|
||||
}
|
||||
|
||||
type Basis = { x: Vec3, y: Vec3, z: Vec3, maxScale: number }
|
||||
function getBasis(m: Mat4): Basis {
|
||||
return {
|
||||
...Mat4.extractBasis(m),
|
||||
maxScale: Mat4.getMaxScaleOnAxis(m)
|
||||
};
|
||||
}
|
||||
|
||||
const offset = Vec3();
|
||||
function getRandomOffsetFromBasis({ x, y, z, maxScale }: Basis): Vec3 {
|
||||
const rx = (Math.random() - 0.5) * maxScale;
|
||||
const ry = (Math.random() - 0.5) * maxScale;
|
||||
const rz = (Math.random() - 0.5) * maxScale;
|
||||
|
||||
Vec3.scale(offset, x, rx);
|
||||
Vec3.scaleAndAdd(offset, offset, y, ry);
|
||||
Vec3.scaleAndAdd(offset, offset, z, rz);
|
||||
|
||||
return offset;
|
||||
}
|
||||
|
||||
export function createVolumeSphereImpostor(ctx: VisualContext, volume: Volume, key: number, theme: Theme, props: VolumeSphereProps, spheres?: Spheres): Spheres {
|
||||
const { cells: { space, data }, stats } = volume.grid;
|
||||
@@ -103,14 +128,28 @@ export function createVolumeSphereImpostor(ctx: VisualContext, volume: Volume, k
|
||||
const count = Math.ceil((xn * yn * zn) / 10);
|
||||
const builder = SpheresBuilder.create(count, Math.ceil(count / 2), spheres);
|
||||
|
||||
const invert = isoVal < 0;
|
||||
|
||||
// Precompute basis vectors and largest cell axis length
|
||||
const basis = props.perturbPositions ? getBasis(gridToCartn) : undefined;
|
||||
|
||||
for (let z = 0; z < zn; ++z) {
|
||||
for (let y = 0; y < yn; ++y) {
|
||||
for (let x = 0; x < xn; ++x) {
|
||||
if (space.get(data, x, y, z) < isoVal) continue;
|
||||
const value = space.get(data, x, y, z);
|
||||
if (!invert && value < isoVal || invert && value > isoVal) continue;
|
||||
|
||||
Vec3.set(p, x, y, z);
|
||||
Vec3.transformMat4(p, p, gridToCartn);
|
||||
builder.add(p[0], p[1], p[2], space.dataOffset(x, y, z));
|
||||
const cellIdx = space.dataOffset(x, y, z);
|
||||
if (basis) {
|
||||
Vec3.set(p, x, y, z);
|
||||
Vec3.transformMat4(p, p, gridToCartn);
|
||||
const offset = getRandomOffsetFromBasis(basis);
|
||||
Vec3.add(p, p, offset);
|
||||
} else {
|
||||
Vec3.set(p, x, y, z);
|
||||
Vec3.transformMat4(p, p, gridToCartn);
|
||||
}
|
||||
builder.add(p[0], p[1], p[2], cellIdx);
|
||||
}
|
||||
}
|
||||
}
|
||||
@@ -130,24 +169,37 @@ export function createVolumeSphereMesh(ctx: VisualContext, volume: Volume, key:
|
||||
const p = Vec3();
|
||||
const [xn, yn, zn] = space.dimensions;
|
||||
|
||||
const count = (xn * yn * zn) / 10;
|
||||
const count = Math.ceil((xn * yn * zn) / 10);
|
||||
const vertexCount = count * sphereVertexCount(detail);
|
||||
const builderState = MeshBuilder.createState(vertexCount, vertexCount / 2, mesh);
|
||||
const builderState = MeshBuilder.createState(vertexCount, Math.ceil(vertexCount / 2), mesh);
|
||||
|
||||
const l = Volume.Cell.Location(volume);
|
||||
const themeSize = theme.size.size;
|
||||
const invert = isoVal < 0;
|
||||
|
||||
// Precompute basis vectors and largest cell axis length
|
||||
const basis = props.perturbPositions ? getBasis(gridToCartn) : undefined;
|
||||
|
||||
for (let z = 0; z < zn; ++z) {
|
||||
for (let y = 0; y < yn; ++y) {
|
||||
for (let x = 0; x < xn; ++x) {
|
||||
if (space.get(data, x, y, z) < isoVal) continue;
|
||||
const value = space.get(data, x, y, z);
|
||||
if (!invert && value < isoVal || invert && value > isoVal) continue;
|
||||
|
||||
Vec3.set(p, x, y, z);
|
||||
Vec3.transformMat4(p, p, gridToCartn);
|
||||
builderState.currentGroup = space.dataOffset(x, y, z);
|
||||
l.cell = builderState.currentGroup as Volume.CellIndex;
|
||||
const size = themeSize(l);
|
||||
addSphere(builderState, p, size * sizeFactor, detail);
|
||||
const cellIdx = space.dataOffset(x, y, z);
|
||||
l.cell = cellIdx as Volume.CellIndex;
|
||||
const size = themeSize(l) * sizeFactor;
|
||||
if (basis) {
|
||||
Vec3.set(p, x, y, z);
|
||||
Vec3.transformMat4(p, p, gridToCartn);
|
||||
const offset = getRandomOffsetFromBasis(basis);
|
||||
Vec3.add(p, p, offset);
|
||||
} else {
|
||||
Vec3.set(p, x, y, z);
|
||||
Vec3.transformMat4(p, p, gridToCartn);
|
||||
}
|
||||
builderState.currentGroup = cellIdx;
|
||||
addSphere(builderState, p, size, detail);
|
||||
}
|
||||
}
|
||||
}
|
||||
@@ -173,9 +225,10 @@ export function VolumePointVisual(materialId: number): VolumeVisual<VolumePointP
|
||||
createLocationIterator: createVolumeCellLocationIterator,
|
||||
getLoci: getDotLoci,
|
||||
eachLocation: eachDot,
|
||||
setUpdateState: (state: VisualUpdateState, volume: Volume, newProps: PD.Values<VolumePointParams>, currentProps: PD.Values<VolumePointParams>) => {
|
||||
setUpdateState: (state: VisualUpdateState, volume: Volume, newProps: PD.Values<VolumePointParams>, currentProps: PD.Values<VolumePointParams>, newTheme: Theme, currentTheme: Theme) => {
|
||||
state.createGeometry = (
|
||||
!Volume.IsoValue.areSame(newProps.isoValue, currentProps.isoValue, volume.grid.stats)
|
||||
!Volume.IsoValue.areSame(newProps.isoValue, currentProps.isoValue, volume.grid.stats) ||
|
||||
newProps.perturbPositions !== currentProps.perturbPositions
|
||||
);
|
||||
},
|
||||
geometryUtils: Points.Utils,
|
||||
@@ -193,14 +246,28 @@ export function createVolumePoint(ctx: VisualContext, volume: Volume, key: numbe
|
||||
const count = Math.ceil((xn * yn * zn) / 10);
|
||||
const builder = PointsBuilder.create(count, Math.ceil(count / 2), points);
|
||||
|
||||
const invert = isoVal < 0;
|
||||
|
||||
// Precompute basis vectors and largest cell axis length
|
||||
const basis = props.perturbPositions ? getBasis(gridToCartn) : undefined;
|
||||
|
||||
for (let z = 0; z < zn; ++z) {
|
||||
for (let y = 0; y < yn; ++y) {
|
||||
for (let x = 0; x < xn; ++x) {
|
||||
if (space.get(data, x, y, z) < isoVal) continue;
|
||||
const value = space.get(data, x, y, z);
|
||||
if (!invert && value < isoVal || invert && value > isoVal) continue;
|
||||
|
||||
Vec3.set(p, x, y, z);
|
||||
Vec3.transformMat4(p, p, gridToCartn);
|
||||
builder.add(p[0], p[1], p[2], space.dataOffset(x, y, z));
|
||||
const cellIdx = space.dataOffset(x, y, z);
|
||||
if (basis) {
|
||||
Vec3.set(p, x, y, z);
|
||||
Vec3.transformMat4(p, p, gridToCartn);
|
||||
const offset = getRandomOffsetFromBasis(basis);
|
||||
Vec3.add(p, p, offset);
|
||||
} else {
|
||||
Vec3.set(p, x, y, z);
|
||||
Vec3.transformMat4(p, p, gridToCartn);
|
||||
}
|
||||
builder.add(p[0], p[1], p[2], cellIdx);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
@@ -1,5 +1,5 @@
|
||||
/**
|
||||
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
@@ -80,8 +80,6 @@ interface StateObjectCell<T extends StateObject = StateObject, F extends StateTr
|
||||
values: any
|
||||
} | undefined,
|
||||
|
||||
paramsNormalizedVersion: string,
|
||||
|
||||
dependencies: {
|
||||
dependentBy: StateObjectCell[],
|
||||
dependsOn: StateObjectCell[]
|
||||
|
||||
@@ -1,5 +1,5 @@
|
||||
/**
|
||||
* Copyright (c) 2018-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
@@ -381,7 +381,6 @@ class State {
|
||||
definition: {},
|
||||
values: {}
|
||||
},
|
||||
paramsNormalizedVersion: root.version,
|
||||
dependencies: { dependentBy: [], dependsOn: [] },
|
||||
cache: { }
|
||||
});
|
||||
@@ -666,7 +665,6 @@ function addCellsVisitor(transform: StateTransform, _: any, { ctx, added, visite
|
||||
state: { ...transform.state },
|
||||
errorText: void 0,
|
||||
params: void 0,
|
||||
paramsNormalizedVersion: '',
|
||||
dependencies: { dependentBy: [], dependsOn: [] },
|
||||
cache: void 0
|
||||
};
|
||||
@@ -849,9 +847,9 @@ function resolveParams(ctx: UpdateContext, transform: StateTransform, src: State
|
||||
const prms = transform.transformer.definition.params;
|
||||
const definition = prms ? prms(src, ctx.parent.globalContext) : {};
|
||||
|
||||
if (cell.paramsNormalizedVersion !== transform.version) {
|
||||
if (transform.version !== (transform as any)._normalized_param_version) {
|
||||
(transform.params as any) = ParamDefinition.normalizeParams(definition, transform.params, 'all');
|
||||
cell.paramsNormalizedVersion = transform.version;
|
||||
(transform as any)._normalized_param_version = transform.version;
|
||||
} else {
|
||||
const defaultValues = ParamDefinition.getDefaultValues(definition);
|
||||
(transform.params as any) = transform.params
|
||||
|
||||
@@ -1,5 +1,5 @@
|
||||
/**
|
||||
* Copyright (c) 2018-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
* @author Adam Midlik <midlik@gmail.com>
|
||||
@@ -11,7 +11,7 @@ import { StateObject, StateObjectCell, StateObjectSelector, StateObjectRef } fro
|
||||
import { StateTransform } from '../transform';
|
||||
import { StateTransformer } from '../transformer';
|
||||
import { State } from '../state';
|
||||
import { produce } from 'immer';
|
||||
import { create as produce } from 'mutative';
|
||||
|
||||
export { StateBuilder };
|
||||
|
||||
@@ -41,9 +41,34 @@ namespace StateBuilder {
|
||||
| { kind: 'delete', ref: string }
|
||||
| { kind: 'insert', ref: string, transform: StateTransform }
|
||||
|
||||
function buildTree(state: BuildState) {
|
||||
function getAffectedRefs(state: BuildState): string[] {
|
||||
const refs = new Set<string>();
|
||||
for (const a of state.actions) {
|
||||
switch (a.kind) {
|
||||
case 'add': refs.add(a.transform.ref); break;
|
||||
case 'update': refs.add(a.ref); break;
|
||||
case 'delete': refs.add(a.ref); break;
|
||||
case 'insert': {
|
||||
refs.add(a.ref);
|
||||
refs.add(a.transform.ref);
|
||||
const children = state.tree.children.get(a.ref).toArray();
|
||||
for (const c of children) {
|
||||
refs.add(c);
|
||||
}
|
||||
break;
|
||||
}
|
||||
}
|
||||
}
|
||||
return Array.from(refs);
|
||||
}
|
||||
|
||||
function buildTree(state: BuildState, options?: { useHashVersion?: boolean }) {
|
||||
if (!state.state || state.state.tree === state.editInfo.sourceTree) {
|
||||
return state.tree.asImmutable();
|
||||
const ret = state.tree.asImmutable();
|
||||
if (options?.useHashVersion) {
|
||||
StateTree.setParamHashVersion(ret, getAffectedRefs(state));
|
||||
}
|
||||
return ret;
|
||||
}
|
||||
|
||||
// The tree has changed in the meantime, we need to reapply the changes!
|
||||
@@ -64,7 +89,11 @@ namespace StateBuilder {
|
||||
}
|
||||
}
|
||||
state.editInfo.sourceTree = state.tree;
|
||||
return tree.asImmutable();
|
||||
const ret = tree.asImmutable();
|
||||
if (options?.useHashVersion) {
|
||||
StateTree.setParamHashVersion(ret, getAffectedRefs(state));
|
||||
}
|
||||
return ret;
|
||||
}
|
||||
|
||||
export function is(obj: any): obj is StateBuilder {
|
||||
@@ -103,7 +132,7 @@ namespace StateBuilder {
|
||||
this.state.actions.push({ kind: 'delete', ref });
|
||||
return this;
|
||||
}
|
||||
getTree(): StateTree { return buildTree(this.state); }
|
||||
getTree(options?: { useHashVersion?: boolean }): StateTree { return buildTree(this.state, options); }
|
||||
|
||||
commit(options?: Partial<State.UpdateOptions>) {
|
||||
if (!this.state.state) throw new Error('Cannot commit template tree');
|
||||
@@ -287,7 +316,7 @@ namespace StateBuilder {
|
||||
toRoot<A extends StateObject>() { return this.root.toRoot<A>(); }
|
||||
delete(ref: StateObjectRef) { return this.root.delete(ref); }
|
||||
|
||||
getTree(): StateTree { return buildTree(this.state); }
|
||||
getTree(options?: { useHashVersion?: boolean }): StateTree { return buildTree(this.state, options); }
|
||||
|
||||
/** Returns selector to this node. */
|
||||
commit(options?: Partial<State.UpdateOptions>): Promise<StateObjectSelector<A>> {
|
||||
|
||||
@@ -1,11 +1,12 @@
|
||||
/**
|
||||
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
|
||||
import { StateTransformer } from './transformer';
|
||||
import { UUID } from '../mol-util';
|
||||
import { hashMurmur128o } from '../mol-data/util';
|
||||
|
||||
export { Transform as StateTransform };
|
||||
|
||||
@@ -169,6 +170,21 @@ namespace Transform {
|
||||
return true;
|
||||
}
|
||||
|
||||
const _emptyParams = {};
|
||||
/** Updates the version of the transform to be computed as hash of the parameters */
|
||||
export function setParamsHashVersion(t: Transform) {
|
||||
let version: string;
|
||||
try {
|
||||
version = hashMurmur128o(t.params ?? _emptyParams);
|
||||
} catch {
|
||||
const pToJson = t.transformer.definition.customSerialization
|
||||
? t.transformer.definition.customSerialization.toJSON
|
||||
: _id;
|
||||
version = hashMurmur128o(pToJson(t.params ?? _emptyParams));
|
||||
}
|
||||
(t as { version: string }).version = version;
|
||||
}
|
||||
|
||||
export interface Serialized {
|
||||
parent: string,
|
||||
transformer: string,
|
||||
|
||||
@@ -1,5 +1,5 @@
|
||||
/**
|
||||
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
@@ -229,4 +229,25 @@ namespace StateTree {
|
||||
if (child?.transformer.definition.isDecorator) return getDecoratorRoot(tree, child.ref);
|
||||
return ref;
|
||||
}
|
||||
|
||||
export function setParamHashVersion(tree: StateTree, refs: StateTransform.Ref[]) {
|
||||
for (const ref of refs) {
|
||||
const transform = tree.transforms.get(ref);
|
||||
if (transform) {
|
||||
StateTransform.setParamsHashVersion(transform);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/** Re-use parameters of transforms with the same ref, transformer, and version */
|
||||
export function reuseTransformParams(destination: StateTree.Serialized, source: StateTree.Serialized) {
|
||||
const srcMap = new Map<StateTransform.Ref, StateTransform.Serialized>(source.transforms.map(t => [t.ref, t]));
|
||||
|
||||
for (const dest of destination.transforms) {
|
||||
const src = srcMap.get(dest.ref);
|
||||
if (!src) continue;
|
||||
if (dest.transformer !== src.transformer || dest.version !== src.version) continue;
|
||||
dest.params = src.params;
|
||||
}
|
||||
}
|
||||
}
|
||||
@@ -2,6 +2,7 @@
|
||||
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author Alexander Rose <alexander.rose@weirdbyte.de>
|
||||
* @author Gianluca Tomasello <giagitom@gmail.com>
|
||||
*/
|
||||
|
||||
import type { SizeTheme } from '../size';
|
||||
@@ -11,7 +12,7 @@ import { LocationSize } from '../../mol-geo/geometry/size-data';
|
||||
import { Volume } from '../../mol-model/volume/volume';
|
||||
import { Location } from '../../mol-model/location';
|
||||
|
||||
const Description = 'Assign size based on the given value of a volume cell.';
|
||||
const Description = 'Assign size based on the given value of a volume cell. Negative values are made positive.';
|
||||
|
||||
export const VolumeValueSizeThemeParams = {
|
||||
scale: PD.Numeric(1, { min: 0.1, max: 5, step: 0.1 }),
|
||||
@@ -28,7 +29,7 @@ export function VolumeValueSizeTheme(ctx: ThemeDataContext, props: PD.Values<Vol
|
||||
const isLocation = Volume.Cell.isLocation;
|
||||
const size: LocationSize = (location: Location): number => {
|
||||
if (isLocation(location)) {
|
||||
return data[location.cell] * props.scale;
|
||||
return Math.abs(data[location.cell]) * props.scale;
|
||||
} else {
|
||||
return 0;
|
||||
}
|
||||
|
||||
@@ -8,6 +8,7 @@ import { NumberArray } from '../../mol-util/type-helpers';
|
||||
import { Vec3 } from '../../mol-math/linear-algebra';
|
||||
import { Hcl } from './spaces/hcl';
|
||||
import { Lab } from './spaces/lab';
|
||||
import { Hsl } from './spaces/hsl';
|
||||
|
||||
/** RGB color triplet expressed as a single number */
|
||||
export type Color = { readonly '@type': 'color' } & number
|
||||
@@ -116,6 +117,17 @@ export namespace Color {
|
||||
return ((r << 16) | (g << 8) | b) as Color;
|
||||
}
|
||||
|
||||
const _interpolateHsl1 = Hsl.zero();
|
||||
const _interpolateHsl2 = Hsl.zero();
|
||||
|
||||
/** Linear interpolation between two colors in HSL space */
|
||||
export function interpolateHsl(c1: Color, c2: Color, t: number): Color {
|
||||
const hsl1 = Hsl.fromColor(_interpolateHsl1, c1);
|
||||
const hsl2 = Hsl.fromColor(_interpolateHsl2, c2);
|
||||
Hsl.interpolate(hsl1, hsl1, hsl2, t);
|
||||
return Hsl.toColor(hsl1);
|
||||
}
|
||||
|
||||
export function hasHue(c: Color): boolean {
|
||||
const r = c >> 16 & 255;
|
||||
const g = c >> 8 & 255;
|
||||
|
||||
138
src/mol-util/color/spaces/hsl.ts
Normal file
138
src/mol-util/color/spaces/hsl.ts
Normal file
@@ -0,0 +1,138 @@
|
||||
/**
|
||||
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*
|
||||
* Color conversion and interpolation code adapted from chroma.js (https://github.com/gka/chroma.js)
|
||||
* Copyright (c) 2011-2018, Gregor Aisch, BSD license
|
||||
*/
|
||||
|
||||
import type { Color } from '../color';
|
||||
import { Rgb } from './rgb';
|
||||
|
||||
export { Hsl };
|
||||
|
||||
interface Hsl extends Array<number> { [d: number]: number, '@type': 'hsl', length: 3 }
|
||||
|
||||
function Hsl() {
|
||||
return Hsl.zero();
|
||||
}
|
||||
|
||||
namespace Hsl {
|
||||
export function zero(): Hsl {
|
||||
const out = [0.1, 0.0, 0.0];
|
||||
out[0] = 0;
|
||||
return out as Hsl;
|
||||
}
|
||||
|
||||
const _rgb = Rgb();
|
||||
export function fromColor(out: Hsl, color: Color) {
|
||||
Rgb.fromColor(_rgb, color);
|
||||
return Hsl.fromRgb(out, _rgb);
|
||||
}
|
||||
|
||||
export function toColor(hsl: Hsl): Color {
|
||||
toRgb(_rgb, hsl);
|
||||
return Rgb.toColor(_rgb);
|
||||
}
|
||||
|
||||
export function fromRgb(out: Hsl, rgb: Rgb) {
|
||||
const [r, g, b] = rgb;
|
||||
|
||||
const minRgb = Math.min(r, g, b);
|
||||
const maxRgb = Math.max(r, g, b);
|
||||
|
||||
const l = (maxRgb + minRgb) / 2;
|
||||
let s: number = 0, h: number = 0;
|
||||
|
||||
if (maxRgb === minRgb) {
|
||||
s = 0;
|
||||
h = Number.NaN;
|
||||
} else {
|
||||
s = l < 0.5
|
||||
? (maxRgb - minRgb) / (maxRgb + minRgb)
|
||||
: (maxRgb - minRgb) / (2 - maxRgb - minRgb);
|
||||
}
|
||||
|
||||
if (r === maxRgb) h = (g - b) / (maxRgb - minRgb);
|
||||
else if (g === maxRgb) h = 2 + (b - r) / (maxRgb - minRgb);
|
||||
else if (b === maxRgb) h = 4 + (r - g) / (maxRgb - minRgb);
|
||||
|
||||
h *= 60;
|
||||
if (h < 0) h += 360;
|
||||
out[0] = h;
|
||||
out[1] = s;
|
||||
out[2] = l;
|
||||
return out;
|
||||
}
|
||||
|
||||
const _t3 = [0, 0, 0];
|
||||
const _c = [0, 0, 0];
|
||||
export function toRgb(out: Rgb, hsl: Hsl) {
|
||||
const [h, s, l] = hsl;
|
||||
let r: number, g: number, b: number;
|
||||
if (s === 0) {
|
||||
r = g = b = l;
|
||||
} else {
|
||||
const t3 = _t3;
|
||||
const c = _c;
|
||||
const t2 = l < 0.5 ? l * (1 + s) : l + s - l * s;
|
||||
const t1 = 2 * l - t2;
|
||||
const h_ = h / 360;
|
||||
t3[0] = h_ + 1 / 3;
|
||||
t3[1] = h_;
|
||||
t3[2] = h_ - 1 / 3;
|
||||
for (let i = 0; i < 3; i++) {
|
||||
if (t3[i] < 0) t3[i] += 1;
|
||||
if (t3[i] > 1) t3[i] -= 1;
|
||||
if (6 * t3[i] < 1) c[i] = t1 + (t2 - t1) * 6 * t3[i];
|
||||
else if (2 * t3[i] < 1) c[i] = t2;
|
||||
else if (3 * t3[i] < 2) c[i] = t1 + (t2 - t1) * (2 / 3 - t3[i]) * 6;
|
||||
else c[i] = t1;
|
||||
}
|
||||
r = c[0];
|
||||
g = c[1];
|
||||
b = c[2];
|
||||
}
|
||||
out[0] = r;
|
||||
out[1] = g;
|
||||
out[2] = b;
|
||||
return out;
|
||||
}
|
||||
|
||||
export function interpolate(out: Hsl, col1: Hsl, col2: Hsl, t: number) {
|
||||
const xyz0 = col1, xyz1 = col2;
|
||||
|
||||
const [hue0, sat0, lbv0] = xyz0;
|
||||
const [hue1, sat1, lbv1] = xyz1;
|
||||
|
||||
let sat, hue, dh;
|
||||
|
||||
if (!isNaN(hue0) && !isNaN(hue1)) {
|
||||
// both colors have hue
|
||||
if (hue1 > hue0 && hue1 - hue0 > 180) {
|
||||
dh = hue1 - (hue0 + 360);
|
||||
} else if (hue1 < hue0 && hue0 - hue1 > 180) {
|
||||
dh = hue1 + 360 - hue0;
|
||||
} else {
|
||||
dh = hue1 - hue0;
|
||||
}
|
||||
hue = hue0 + t * dh;
|
||||
} else if (!isNaN(hue0)) {
|
||||
hue = hue0;
|
||||
if ((lbv1 === 1 || lbv1 === 0)) sat = sat0;
|
||||
} else if (!isNaN(hue1)) {
|
||||
hue = hue1;
|
||||
if ((lbv0 === 1 || lbv0 === 0)) sat = sat1;
|
||||
} else {
|
||||
hue = Number.NaN;
|
||||
}
|
||||
|
||||
if (sat === undefined) sat = sat0 + t * (sat1 - sat0);
|
||||
const lbv = lbv0 + t * (lbv1 - lbv0);
|
||||
out[0] = hue;
|
||||
out[1] = sat;
|
||||
out[2] = lbv;
|
||||
return out;
|
||||
}
|
||||
}
|
||||
34
src/mol-util/color/spaces/rgb.ts
Normal file
34
src/mol-util/color/spaces/rgb.ts
Normal file
@@ -0,0 +1,34 @@
|
||||
/**
|
||||
* Copyright (c) 2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
|
||||
*
|
||||
* @author David Sehnal <david.sehnal@gmail.com>
|
||||
*/
|
||||
|
||||
import type { Color } from '../color';
|
||||
|
||||
export { Rgb };
|
||||
|
||||
interface Rgb extends Array<number> { [d: number]: number, '@type': 'normalized-rgb', length: 3 }
|
||||
|
||||
function Rgb() {
|
||||
return Rgb.zero();
|
||||
}
|
||||
|
||||
namespace Rgb {
|
||||
export function zero(): Rgb {
|
||||
const out = [0.1, 0.0, 0.0];
|
||||
out[0] = 0;
|
||||
return out as Rgb;
|
||||
}
|
||||
|
||||
export function fromColor(out: Rgb, hexColor: Color) {
|
||||
out[0] = (hexColor >> 16 & 255) / 255;
|
||||
out[1] = (hexColor >> 8 & 255) / 255;
|
||||
out[2] = (hexColor & 255) / 255;
|
||||
return out;
|
||||
}
|
||||
|
||||
export function toColor(rgb: Rgb): Color {
|
||||
return (((rgb[0] * 255) << 16) | ((rgb[1] * 255) << 8) | (rgb[2] * 255)) as Color;
|
||||
}
|
||||
}
|
||||
@@ -5,7 +5,7 @@
|
||||
*/
|
||||
|
||||
import { ParamDefinition as PD } from './param-definition';
|
||||
import { produce } from 'immer';
|
||||
import { create as produce } from 'mutative';
|
||||
import { Mutable } from './type-helpers';
|
||||
|
||||
export interface ParamMapping<S, T, Ctx> {
|
||||
|
||||
Reference in New Issue
Block a user