3.42.0

add clipPrimitive option to spheres geometry

.eslintrc.json

@@ -18,7 +18,7 @@
         ],
         "brace-style": "off",
         "comma-spacing": "off",
-        "space-infix-ops": "error",
+        "space-infix-ops": "off",
         "comma-dangle": "off",
         "eqeqeq": [
             "error",
@@ -38,7 +38,24 @@
                 "selector": "ExportDefaultDeclaration",
                 "message": "Default exports are not allowed"
             }
-        ]
+        ],
+        "no-throw-literal": "error",
+        "key-spacing": "error",
+        "object-curly-spacing": ["error", "always"],
+        "array-bracket-spacing": "error",
+        "space-in-parens": "error",
+        "computed-property-spacing": "error",
+        "prefer-const": ["error", {
+            "destructuring": "all",
+            "ignoreReadBeforeAssign": false
+        }],
+        "space-before-function-paren": "off",
+        "func-call-spacing": "off",
+        "no-multi-spaces": "error",
+        "block-spacing": "error",
+        "keyword-spacing": "off",
+        "space-before-blocks": "error",
+        "semi-spacing": "error"
     },
     "overrides": [
         {
@@ -89,7 +106,15 @@
                     "error",
                     "1tbs", { "allowSingleLine": true }
                 ],
-                "@typescript-eslint/comma-spacing": "error"
+                "@typescript-eslint/comma-spacing": "error",
+                "@typescript-eslint/space-infix-ops": "error",
+                "@typescript-eslint/space-before-function-paren": ["error", {
+                    "anonymous": "always",
+                    "named": "never",
+                    "asyncArrow": "always"
+                }],
+                "@typescript-eslint/func-call-spacing": ["error"],
+                "@typescript-eslint/keyword-spacing": ["error"]
             }
         }
     ]

.github/pull_request_template.md

@@ -0,0 +1,10 @@
+<!-- Thank you for contributing to Mol* -->
+
+# Description
+
+
+## Actions
+
+- [ ] Added description of changes to the `[Unreleased]` section of `CHANGELOG.md`
+- [ ] Updated headers of modified files
+- [ ] Added my name to `package.json`'s `contributors`

.github/workflows/lint.yml

@@ -1,18 +0,0 @@
-on:
-  push:
-  pull_request:
-
-jobs:
-  eslint:
-    name: eslint
-    runs-on: ubuntu-latest
-    steps:
-    - uses: actions/checkout@v1
-    - name: install node v12
-      uses: actions/setup-node@v1
-      with:
-        node-version: 12
-    - name: yarn install
-      run: yarn install
-    - name: eslint
-      uses: icrawl/action-eslint@v1

.github/workflows/node.yml

@@ -0,0 +1,22 @@
+name: Build
+
+on:
+  push:
+  pull_request:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v2
+    - uses: actions/setup-node@v2
+      with:
+        node-version: 16
+    - run: npm ci
+    - run: sudo apt-get install xvfb
+    - name: Lint
+      run: npm run lint
+    - name: Test
+      run: npm install --no-save "gl@^6.0.2" && xvfb-run --auto-servernum npm run jest
+    - name: Build
+      run: npm run build

.npmignore

@@ -1 +1,5 @@
-tsconfig.commonjs.tsbuildinfo
+tests
+perf-tests
+_spec
+*.tsbuildinfo
+*.js.map

.travis.yml

@@ -1,18 +0,0 @@
-language: node_js
-os: linux
-sudo: required
-dist: trusty
-before_install:
-  - sudo apt-get install -y mesa-utils
-  - sudo apt-get install -y xvfb
-  - sudo apt-get install -y libgl1-mesa-dri
-  - sudo apt-get install -y libglapi-mesa
-  - sudo apt-get install -y libosmesa6
-  - sudo apt-get install -y gcc-4.9
-  - sudo apt-get install -y libstdc++6
-  - sudo apt-get install -y libxi-dev
-node_js:
-  - "12"
-  - "10"
-before_script:
-  - export DISPLAY=:99.0; sh -e /etc/init.d/xvfb start

.vscode/extensions.json

@@ -6,7 +6,6 @@
 	"recommendations": [
 		"dbaeumer.vscode-eslint",
 		"firsttris.vscode-jest-runner",
-		"msjsdiag.debugger-for-chrome",
 		"slevesque.shader",
 		"stpn.vscode-graphql",
 		"wayou.vscode-todo-highlight"

.vscode/settings.json

@@ -7,6 +7,8 @@
         "*.gql.ts": "graphql"
     },
     "eslint.options": {
-        "ignorePattern": ["webpack.config.js", "scripts/*"],
+        "overrideConfig": {
+            "ignorePatterns": ["webpack.config.js", "scripts/*"],
+        },
     }
 }

CHANGELOG.md

@@ -6,6 +6,848 @@ Note that since we don't clearly distinguish between a public and private interf
 
 ## [Unreleased]
 
+## [v3.42.0] - 2023-11-05
+
+- Fix handling of PDB files with insertion codes (#945)
+- Fix de-/saturate of colors with no hue
+- Improve `distinctColors` function
+    - Add `sort` and `sampleCountFactor` parameters
+    - Fix clustering issues
+- Add `clipPrimitive` option to spheres geometry, clipping whole spheres instead of cutting them
+- Add `DragAndDropManager`
+- Add `options` support for default bond labels
+
+## [v3.41.0] - 2023-10-15
+
+- Add `PluginContext.initialized` promise & support for it in the `Plugin` UI component.
+- Fix undesired interaction between settings panel and the panel on the right.
+- Add ability to customize server parameters for `RCSBAssemblySymmetry`.
+
+## [v3.40.1] - 2023-09-30
+
+- Do not call `updateFocusRepr` if default `StructureFocusRepresentation` isn't present.
+- Treat "tap" as a click in `InputObserver`
+- ModelServer ligand queries: fix atom count reported by SDF/MOL/MOL2 export
+- CCD extension: Make visuals for aromatic bonds configurable
+- Add optional `file?: CifFile` to `MmcifFormat.data`
+- Add support for webgl extensions
+    - `WEBGL_clip_cull_distance`
+    - `EXT_conservative_depth`
+    - `WEBGL_stencil_texturing`
+    - `EXT_clip_control`
+- Add `MultiSampleParams.reduceFlicker` (to be able to switch it off)
+- Add `alphaThickness` parameter to adjust alpha of spheres for radius
+- Ability to hide "right" panel from simplified viewport controls
+- Add `blockIndex` parameter to TrajectoryFromMmCif
+- Fix bounding sphere calculation for "element-like" visuals
+- Fix RCSB PDB validation report URL
+- Add sharpening postprocessing option
+- Take pixel-ratio into account for outline scale
+- Gracefully handle missing HTMLImageElement
+- Fix pixel-ratio changes not applied to all render passes
+
+## [v3.39.0] - 2023-09-02
+
+- Add some elements support for `guessElementSymbolString` function
+- Faster bounding rectangle calculation for imposter spheres
+- Allow toggling of hydrogens as part of `LabelTextVisual`
+
+## [v3.38.3] - 2023-07-29
+
+- Fix imposter spheres not updating, e.g. in trajectories (broke in v3.38.0)
+
+## [v3.38.2] - 2023-07-24
+
+- Don't rely solely on `chem_comp_atom` when detecting CCD files (#877)
+- Actually support non-physical keys in `Bindings.Trigger.code`
+
+## [v3.38.1] - 2023-07-22
+
+- Fix pixel-scale not updated in SSAO pass
+
+## [v3.38.0] - 2023-07-18
+
+- Fix display issue with SIFTS mapping
+- Support non-physical keys in `Bindings.Trigger.code`
+- Update `getStateSnapshot` to only overwrite current snapshot if it was created automatically
+- Fix distinct palette's `getSamples` infinite loop
+- Add 'NH2', 'FOR', 'FMT' to `CommonProteinCaps`
+- Add `opened` event to `PluginStateSnapshotManager`
+- Properly switch-off fog
+- Add `approximate` option for spheres rendering
+- Reduce `Spheres` memory usage
+    - Derive mapping from VertexID
+    - Pull position and group from texture
+- Add `Euler` math primitive
+- Add stride option to element sphere & point visuals
+- Add `disabledExtensions` field to default viewer's options
+- Add `LRUCache.remove`
+- Add 'Chain Instance' and 'Uniform' options for 'Carbon Color' param (in Color Theme: Element Symbol)
+
+## [v3.37.1] - 2023-06-20
+
+- Fix issues with wboit/dpoit in large scenes
+- Fix lines, text, points rendering (broken in v3.37.0)
+
+## [v3.37.0] - 2023-06-17
+
+- Add `inverted` option to `xrayShaded` parameter
+- Model-export extension: Add ability to set a file name for structures
+- Add `contextHash` to `SizeTheme`
+- Add mipmap-based blur for image backgrounds
+
+## [v3.36.1] - 2023-06-11
+
+- Allow parsing of CCD ligand files
+- Add dedicated wwPDB CCD extension to align and visualize ideal & model CCD coordinates
+- Make operators in `IndexPairBonds` a directed property
+- Remove erroneous bounding-box overlap test in `Structure.eachUnitPair`
+- Fix `EdgeBuilder.addNextEdge` for loop edges
+- Optimize inter unit bond compute
+- Ensure consistent state for volume representation (#210)
+- Improve SSAO for thin geometry (e.g. lines)
+- Add snapshot support for structure selections
+- Add `nucleicProfile` parameter to cartoon representation
+- Add `cartoon` theme with separate colorings for for mainchain and sidechain visuals
+
+## [v3.35.0] - 2023-05-14
+
+- Enable odd dash count (1,3,5)
+- Add principal axes spec and fix edge cases
+- Add a uniform color theme for NtC tube that still paints residue and segment dividers in a different color
+- Mesh exporter improvements
+    - Support points & lines in glTF export
+    - Set alphaMode and doubleSided in glTF export
+    - Fix flipped cylinder caps
+- Fix bond assignments `struct_conn` records referencing waters
+- Add StructConn extension providing functions for inspecting struct_conns
+- Fix `PluginState.setSnapshot` triggering unnecessary state updates
+- Fix an edge case in the `mol-state`'s `State` when trying to apply a transform to an existing Null object
+- Add `SbNcbrPartialCharges` extension for coloring and labeling atoms and residues by partial atomic charges
+  - uses custom mmcif categories `_sb_ncbr_partial_atomic_charges_meta` and `_sb_ncbr_partial_atomic_charges` (more info in [README.md](./src/extensions/sb-ncbr/README.md))
+- Parse HEADER record when reading PDB file
+- Support `ignoreHydrogens` in interactions representation
+- Add hydroxyproline (HYP) commonly present in collagen molecules to the list of amino acids
+- Fix assemblies for Archive PDB files (do not generate unique `label_asym_id` if `REMARK 350` is present)
+- Add additional functions to `core.math` in `mol-script`
+    - `cantorPairing`, `sortedCantorPairing`, `invertCantorPairing`,
+    - `trunc`, `sign`
+
+## [v3.34.0] - 2023-04-16
+
+- Avoid `renderMarkingDepth` for fully transparent renderables
+- Remove `camera.far` doubling workaround
+- Add `ModifiersKeys.areNone` helper function
+- Do not render NtC tube segments unless all required atoms are present in the structure
+- Fix rendering issues caused by VAO reuse
+- Add "Zoom All", "Orient Axes", "Reset Axes" buttons to the "Reset Camera" button
+- Improve trackball move-state handling when key bindings use modifiers
+- Fix rendering with very small viewport and SSAO enabled
+- Fix `.getAllLoci` for structure representations with `structure.child`
+- Fix `readAllLinesAsync` refering to dom length property
+- Make mol-util/file-info node compatible
+- Add `eachLocation` to representation/visual interface
+
+## [v3.33.0] - 2023-04-02
+
+- Handle resizes of viewer element even when window remains the same size
+- Throttle canvas resize events
+- Selection toggle buttons hidden if selection mode is off
+- Camera focus loci bindings allow reset on click-away to be overridden
+- Input/controls improvements
+    - Move or fly around the scene using keys
+    - Pointer lock to look around scene
+    - Toggle spin/rock animation using keys
+- Apply bumpiness as lightness variation with `ignoreLight`
+- Remove `JSX` reference from `loci-labels.ts`
+- Fix overpaint/transparency/substance smoothing not updated when geometry changes
+- Fix camera project/unproject when using offset viewport
+- Add support for loading all blocks from a mmcif file as a trajectory
+- Add `Frustum3D` and `Plane3D` math primitives
+- Include `occupancy` and `B_iso_or_equiv` when creating `Conformation` from `Model`
+- Remove LazyImports (introduced in v3.31.1)
+
+## [v3.32.0] - 2023-03-20
+
+- Avoid rendering of fully transparent renderables
+- Add occlusion color parameter
+- Fix issue with outlines and orthographic camera
+- Reduce over-blurring occlusion at larger view distances
+- Fix occlusion artefact with non-canvas viewport and pixel-ratio > 1
+- Update nodejs-shims conditionals to handle polyfilled document object in NodeJS environment.
+- Ensure marking edges are at least one pixel wide
+- Add exposure parameter to renderer
+- Only trigger marking when mouse is directly over canvas
+- Fix blurry occlusion in screenshots
+- [Breaking] Add `setFSModule` to `mol-util/data-source` instead of trying to trick WebPack
+
+## [v3.31.4] - 2023-02-24
+
+- Allow link cylinder/line `dashCount` set to '0'
+- Stop animation loop when disposing `PluginContext` (thanks @gfrn for identifying the issue)
+
+## [v3.31.3] - 2023-02-22
+
+- Fix impostor bond visuals not correctly updating on `sizeFactor` changes
+- Fix degenerate case in PCA
+- Fix near clipping avoidance in impostor shaders
+- Update `fs` import in `data-source.ts`
+
+## [v3.31.2] - 2023-02-12
+
+- Fix exit code of volume pack executable (pack.ts). Now exits with non-0 status when an error happens
+- Remove pca transform from components ui focus (too distracting)
+- Fix artefacts with opaque outlines behind transparent objects
+- Fix polymer trace visual not updating
+- Fix use of `WEBGL_provoking_vertex`
+
+## [v3.31.1] - 2023-02-05
+
+- Improve Component camera focus based on the PCA of the structure and the following rules:
+    - The first residue should be in first quadrant if there is only one chain
+    - The average position of the residues of the first chain should be in the first quadrant if there is more than one chain
+- Add `HeadlessPluginContext` and `HeadlessScreenshotHelper` to be used in Node.js
+- Add example `image-renderer`
+- Fix wrong offset when rendering text with orthographic projection
+- Update camera/handle helper when `devicePixelRatio` changes
+- Add various options to customize the axes camera-helper
+- Fix issue with texture-mesh color smoothing when changing themes
+- Add fast boundary helper and corresponding unit trait
+- Add Observable for Canvas3D commits
+
+## [v3.30.0] - 2023-01-29
+
+- Improve `Dnatco` extension
+    - Factor out common code in `Dnatco` extension
+    - Add `NtC tube` visual. Applicable for structures with NtC annotation
+    - [Breaking] Rename `DnatcoConfalPyramids` to `DnatcoNtCs`
+- Improve boundary calculation performance
+- Add option to create & include images in state snapshots
+- Fix SSAO artefacts with high bias values
+- Fix SSAO resolution scale parameter handling
+- Improve outlines, visually more stable at different view distances
+
+## [v3.29.0] - 2023-01-15
+
+- `meshes` extension: Fixed a bug in mesh visualization (show backfaces when opacity < 1)
+- Add color quick select control to Volume controls
+- Fix `dropFiles` bug
+- Fix some cyclic imports and reduce the use of const enums. This should make it easier to use the library with the `isolatedModules: true` TS config.
+- Fix `dropFiles` bug (#679)
+- Add `input type='color'` picker to `CombinedColorControl`
+- Set `ParameterMappingControl` disabled when state is updating
+- Performance tweaks
+    - Update clip `defines` only when changed
+    - Check for identity in structure/unit areEqual methods
+    - Avoid cloning of structure representation parameters
+    - Make SymmetryOperator.createMapping monomorphic
+    - Improve bonding-sphere calculation
+    - Defer Scene properties calculation (markerAverage, opacityAverage, hasOpaque)
+    - Improve checks in in UnitsRepresentation setVisualState
+- Add StructureElement.Loci.forEachLocation
+- Add RepresentationRegistry.clear and ThemeRegistry.clear
+- Add generic Loci support for overpaint, substance, clipping themes
+- Add `.getCenter` and `.center` to `Camera`
+- Add support to dim unmarked groups
+- Add support for marker edge strength
+
+## [v3.28.0] - 2022-12-20
+
+- Show histogram in direct volume control point settings
+- Add `solidInterior` parameter to sphere/cylinder impostors
+- [Breaking] Tweak `ignoreHydrogens` non-polar handling (introduced in 3.27.0)
+- Add `meshes` and `volumes-and-segmentations` extensions
+    - See https://molstarvolseg.ncbr.muni.cz/ for more info
+- Fix missing support for info in `ParamDefinition.Converted`
+- Add support for multi-visual volume representations
+- Improve volume isosurface bounding-sphere
+- Add basic volume segmentation support to core
+    - Add `Volume.Segment` model
+    - Add `Segmentation` custom volume property
+    - Add `SegmentRepresentation` representation
+    - Add `volume-segment` color theme
+- Fix GPU marching cubes failing for large meshes with webgl2 (due to use of float16)
+
+## [v3.27.0] - 2022-12-15
+
+- Add an `includeTransparent` parameter to hide/show outlines of components that are transparent
+- Fix 'once' for animations of systems with many frames
+- Better guard against issue (black fringes) with bumpiness in impostors
+- Improve impostor shaders
+    - Fix sphere near-clipping with orthographic projection
+    - Fix cylinder near-clipping
+    - Add interior cylinder caps
+    - Add per-pixel object clipping
+- Fix `QualityAssessment` assignment bug for structures with different auth vs label sequence numbering
+- Refresh `ApplyActionControl`'s param definition when toggling expanded state
+- Fix `struct_conn` bond assignment for ions
+- Ability to show only polar hydrogens
+
+## [v3.26.0] - 2022-12-04
+
+- Support for ``powerPreference`` webgl attribute. Add ``PluginConfig.General.PowerPreference`` and ``power-preference`` Viewer GET param.
+- Excluded common protein caps `NME` and `ACE` from the ligand selection query
+- Add screen-space shadow post-processing effect
+- Add "Structure Molecular Surface" visual
+- Add `external-volume` theme (coloring of arbitrary geometries by user-selected volume)
+
+## [v3.25.1] - 2022-11-20
+
+- Fix edge-case in `Structure.eachUnitPair` with single-element units
+- Fix 'auto' structure-quality for coarse models
+
+## [v3.25.0] - 2022-11-16
+
+- Fix handling of gzipped assets (reverts #615)
+
+## [v3.24.0] - 2022-11-13
+
+- Make `PluginContext.initContainer` checkered canvas background optional
+- Store URL of downloaded assets to detect zip/gzip based on extension (#615)
+- Add optional `operator.key`; can be referenced in `IndexPairBonds`
+- Add overpaint/transparency/substance theme strength to representations
+- Fix viewport color for transparent background
+
+## [v3.23.0] - 2022-10-19
+
+- Add `PluginContext.initContainer/mount/unmount` methods; these should make it easier to reuse a plugin context with both custom and built-in UI
+- Add `PluginContext.canvas3dInitialized`
+- `createPluginUI` now resolves after the 3d canvas has been initialized
+- Change EM Volume Streaming default from `Whole Structure` to `Auto`
+
+## [v3.22.0] - 2022-10-17
+
+- Replace `VolumeIsosurfaceParams.pickingGranularity` param with `Volume.PickingGranuality`
+
+## [v3.21.0] - 2022-10-17
+
+- Add `VolumeIsosurfaceParams.pickingGranularity` param
+- Prevent component controls collapsing when option is selected
+
+## [v3.20.0] - 2022-10-16
+
+- [Breaking] Rename the ``model-index`` color theme to ``trajectory-index``
+- Add a new ``model-index`` color theme that uniquely colors each loaded model
+- Add the new ``model-index`` and ``structure-index`` color themes as an option for the carbon color in the ``element-symbol`` and ``ilustrative`` color themes
+- Add ``structure-index`` color theme that uniquely colors each root structure
+- Add ``nearest`` method to ``Lookup3D``
+- Add mipmap-based blur for skybox backgrounds
+
+## [v3.19.0] - 2022-10-01
+
+- Fix "empty textures" error on empty canvas
+- Optimize BinaryCIF integer packing encoder
+- Fix dual depth peeling when post-processing is off or when rendering direct-volumes
+- Add ``cameraClipping.minNear`` parameter
+- Fix black artifacts on specular highlights with transparent background
+
+## [v3.18.0] - 2022-09-17
+
+- Integration of Dual depth peeling - OIT method
+- Stereo camera improvements
+    - Fix param updates not applied
+    - Better param ranges and description
+    - Add timer.mark for left/right camera
+
+## [v3.17.0] - 2022-09-11
+
+- [Fix] Clone ``Canvas3DParams`` when creating a ``Canvas3D`` instance to prevent shared state between multiple instances
+- Add ``includeResidueTest`` option to ``alignAndSuperposeWithSIFTSMapping``
+- Add ``parentDisplay`` param for interactions representation.
+- [Experimental] Add support for PyMOL, VMD, and Jmol atom expressions in selection scripts
+- Support for ``failIfMajorPerformanceCaveat`` webgl attribute. Add ``PluginConfig.General.AllowMajorPerformanceCaveat`` and ``allow-major-performance-caveat`` Viewer GET param.
+- Fix handling of PDB TER records (#549)
+- Add support for getting multiple loci from a representation (``.getAllLoci()``)
+- Add ``key`` property to intra- and inter-bonds for referencing source data
+- Fix click event triggered after move
+
+## [v3.16.0] - 2022-08-25
+
+- Support ``globalColorParams`` and ``globalSymmetryParams`` in common representation params
+- Support ``label`` parameter in ``Viewer.loadStructureFromUrl``
+- Fix ``ViewportHelpContent`` Mouse Controls section
+
+## [v3.15.0] - 2022-08-23
+
+- Fix wboit in Safari >=15 (add missing depth renderbuffer to wboit pass)
+- Add 'Around Camera' option to Volume streaming
+- Avoid queuing more than one update in Volume streaming
+
+## [v3.14.0] - 2022-08-20
+
+- Expose inter-bonds compute params in structure
+- Improve performance of inter/intra-bonds compute
+- Fix defaultAttribs handling in Canvas3DContext.fromCanvas
+- Confal pyramids extension improvements
+    - Add custom labels to Confal pyramids
+    - Improve naming of some internal types in Confal pyramids extension coordinate
+    - Add example mmCIF file with categories necessary to display Confal pyramids
+    - Change the lookup logic of NtC steps from residues
+- Add support for download of gzipped files
+- Don't filter IndexPairBonds by element-based rules in MOL/SDF and MOL2 (without symmetry) models
+- Fix Glycam Saccharide Names used by default
+- Fix GPU surfaces rendering in Safari with WebGL2
+- Add ``fov`` (Field of View) Canvas3D parameter
+- Add ``sceneRadiusFactor`` Canvas3D parameter
+- Add background pass (skybox, image, horizontal/radial gradient)
+    - Set simple-settings presets via ``PluginConfig.Background.Styles``
+    - Example presets in new backgrounds extension
+    - Load skybox/image from URL or File (saved in session)
+    - Opacity, saturation, lightness controls for skybox/image
+    - Coverage (viewport or canvas) controls for image/gradient
+- [Breaking] ``AssetManager`` needs to be passed to various graphics related classes
+- Fix SSAO renderable initialization
+- Reduce number of webgl state changes
+    - Add ``viewport`` and ``scissor`` to state object
+    - Add ``hasOpaque`` to scene object
+- Handle edge cases where some renderables would not get (correctly) rendered
+    - Fix text background rendering for opaque text
+    - Fix helper scenes not shown when rendering directly to draw target
+- Fix ``CustomElementProperty`` coloring not working
+
+## [v3.13.0] - 2022-07-24
+
+- Fix: only update camera state if manualReset is off (#494)
+- Improve handling principal axes of points in a plane
+- Add 'material' annotation support for textures
+- More effort to avoid using ``flat`` qualifier in shaders: add ``dVaryingGroup``
+- Enable ``immediateUpdate`` for iso level in isosurface and volume streaming controls
+- Add support to download CCD from configurable URL
+
+## [v3.12.1] - 2022-07-20
+
+- Fix plugin behavior dispose logic to correctly unsubscribe observables.
+
+## [v3.12.0] - 2022-07-17
+
+- Add ``colorMarker`` option to Renderer. This disables the highlight and select marker at a shader level for faster rendering of large scenes in some cases.
+- Bind shared textures only once per pass, not for each render item
+- Fix missing 'material' annotation for some uniforms, causing unnecessary uniform updates
+- Remove use of ``isnan`` in impostor shaders, not needed and causing slowdown
+- Avoid using ``flat`` qualifier in shaders, causing slowdown
+- Improve CellPack's ``adjustStyle`` option (disable ``colorMarker``, set component options, enable marking w/o ghost)
+- Scan all entities when looking for ``struct_conn`` entries (fixes issue when the same ``label_asym_id`` is used in more than one entity)
+
+## [v3.11.0] - 2022-07-04
+
+- Add ``instanceGranularity`` option for marker, transparency, clipping, overpaint, substance data to save memory
+- CellPack extension tweaks
+    - Use instancing to create DNA/RNA curves to save memory
+    - Enable ``instanceGranularity`` by default
+    - Add ``adjustStyle`` option to LoadCellPackModel action (stylized, no multi-sample, no far clipping, chain picking)
+- Structure Superposition now respects pivot's coordinate system
+
+## [v3.10.2] - 2022-06-26
+
+- Fix superfluous shader varying
+- Improve use of gl_VertexID when possible
+
+## [v3.10.1] - 2022-06-26
+
+- Fix groupCount when updating TextureMesh-based visuals
+
+## [v3.10.0] - 2022-06-24
+
+- Add support for Glycam saccharide names
+- Add ``PluginConfig.Viewport.ShowTrajectoryControls`` config option
+
+## [v3.9.1] - 2022-06-19
+
+- Fix missing ``super.componentWillUnmount()`` calls (@simeonborko)
+- Fix missing ``uGroupCount`` update for visuals
+- Fix missing aromatic bond display
+
+## [v3.9.0] - 2022-05-30
+
+- Improve picking by using drawbuffers (when available) to reduce number of drawcalls
+- GPU timing support
+    - Add ``timing-mode`` Viewer GET param
+    - Add support for webgl timer queries
+    - Add timer marks around GPU render & compute operations
+- Volume Server CIF: Add check that a data block contains volume data before parsing
+- Fix ``Scene.clear`` not clearing primitives & volumes arrays (@JonStargaryen)
+- Fix rendering volumes when wboit is switched off and postprocessing is enabled
+
+## [v3.8.2] - 2022-05-22
+
+- Fix ``Scene.opacityAverage`` not taking xray shaded into account
+
+## [v3.8.1] - 2022-05-14
+
+- Fix issues with marking camera/handle helper (#433)
+- Fix issues with array uniforms when running with headless-gl
+- Fix Polymer Chain Instance coloring
+- Improve performance of scene marker/opacity average calculation
+
+## [v3.8.0] - 2022-04-30
+
+- Add support for outlines around transparent objects
+- Improve per-group transparency when wboit is switched off
+- Improve ``ColorTheme`` typing with ``ColorType`` generic.
+    - Defaults to ``ColorTypeLocation``
+    - Set when using ``ColorTypeDirect`` or ``ColorTypeGrid``
+- Fix case handling of ``struct_conf`` mmCIF enumeration field (#425)
+- Fix ``allowTransparentBackfaces`` for per-group transparency
+- Fix ``FormatRegistry.isApplicable`` returning true for unregistered formats
+- Fix: handle building of ``GridLookup3D`` with zero cell size
+- Fix ``ignoreLight`` for direct-volume rendering with webgl1
+- Fix (non-black) outlines when using transparent background
+
+## [v3.7.0] - 2022-04-13
+
+- Fix ``xrayShaded`` for texture-mesh geometries
+- [Breaking] Change ``allowTransparentBackfaces`` to ``transparentBackfaces`` with options ``off``, ``on``, ``opaque``. This was only added in 3.6.0, so allowing a breaking change here.
+    - ``off``: don't show (default)
+    - ``on``: show with transparency
+    - ``opaque``: show fully opaque
+- Add option to disable file drop overlay.
+
+## [v3.6.2] - 2022-04-05
+
+- ModelServer ligand queries: fixes for alternate locations, additional atoms & UNL ligand
+- React 18 friendly ``useBehavior`` hook.
+
+## [v3.6.1] - 2022-04-03
+
+- Fix React18 related UI regressions.
+
+## [v3.6.0] - 2022-04-03
+
+- Check that model and coordinates have same element count when creating a trajectory
+- Fix aromatic rings assignment: do not mix flags and planarity test
+- Improve bonds assignment of coarse grained models: check for IndexPairBonds and exhaustive StructConn
+- Fix unit mapping in bondedAtomicPairs MolScript query
+- Improve pdb parsing: handle non unique atom and chain names (fixes #156)
+- Fix volume streaming for entries with multiple contour lists
+- Add ``allowTransparentBackfaces`` parameter to support double-sided rendering of transparent geometries
+- Fix handling of case insensitive mmCIF enumeration fields (including entity.type)
+- Fix ``disable-wboit`` Viewer GET param
+- Add support for React 18.
+    - Used by importing ``createPluginUI`` from ``mol-plugin-ui/react18``;
+    - In Mol* 4.0, React 18 will become the default option.
+
+## [v3.5.0] - 2022-03-25
+
+- Fix issues with bounding-sphere & color-smoothing (mostly for small geometries)
+- Support BCIF => CIF conversion in ``cif2bcif`` CLI tool
+
+## [v3.4.0] - 2022-03-13
+
+- Fix handling of mmcif with empty ``label_*`` fields
+- Improve saccharide detection (compare against list from CCD)
+- Fix legend label of hydrophobicity color theme
+- Add ``LoadTrajectory`` action
+- Add ``CustomImportControls`` to left panel
+- Add Zenodo import extension (load structures, trajectories, volumes, and zip files)
+- Fix loading of some compressed files within sessions
+- Fix wrong element assignment for atoms with Charmm ion names
+- Fix handling of empty symmetry cell data
+- Add support for ``trr`` and ``nctraj`` coordinates files
+- Add support for ``prmtop`` and ``top`` topology files
+
+## [v3.3.1] - 2022-02-27
+
+- Fix issue with unit boundary reuse (do at visual level instead)
+- Add option to ignore ions for inter-unit bond computation
+
+## [v3.3.0] - 2022-02-27
+
+- Fix parsing contour-level from emdb v3 header files
+- Fix invalid CSS (#376)
+- Fix "texture not renderable" & "texture not bound" warnings (#319)
+- Fix visual for bonds between two aromatic rings
+- Fix visual for delocalized bonds (parsed from mmcif and mol2)
+- Fix ring computation algorithm
+- Add ``UnitResonance`` property with info about delocalized triplets
+- Resolve marking in main renderer loop to improve overall performance
+- Use ``throttleTime`` instead of ``debounceTime`` in sequence viewer for better responsiveness
+- Change line geometry default ``scaleFactor`` to 2 (3 is too big after fixing line rendering)
+- Trajectory animation performance improvements
+    - Reuse ``Model.CoarseGrained`` for coordinate trajectories
+    - Avoid calculating ``InterUnitBonds`` when ``Structure.parent`` ones are empty
+    - Reuse unit boundary if sphere has not changed too much
+    - Don't show 'inter-bond' and 'element-cross' visuals in line representations of polymerAndLigand preset
+- Fix additional mononucleotides detected as polymer components
+- Fix and improve ``canRemap`` handling in ``IntraUnitBonds``
+- Reuse occlusion for secondary passes during multi-sampling
+- Check if marking passes are needed before doing them
+- Add ``resolutionScale`` parameter to allow trading quality of occlusion for performance
+
+## [v3.2.0] - 2022-02-17
+
+- Rename "best database mapping" to "SIFTS Mapping"
+- Add schema and export support for ``atom_site.pdbx_sifts_xref_*`` fields
+- Add schema export support for ``atom_site.pdbx_label_index`` field
+- Add `traceOnly` parameter to chain/UniProt-based structure alignment
+- Store ``IndexPairBonds`` as a dynamic property.
+
+## [v3.1.0] - 2022-02-06
+
+- Fix ``xrayShaded`` & ``ignoreLight`` params not working at the same time
+- Add ``ignoreLight`` to component params
+- Tweaks for cleaner default representation style
+    - Cartoon: use ``nucleotide-ring`` instead of ``nucleotide-block``
+    - Focus: use ``xrayShaded`` instead of opacity; adjust target size; don't show non-covalent interactions twice
+- Fix representation preset side effects (changing post-processing parameters, see #363)
+- Add Quick Styles panel (default, illustrative, stylized)
+- Fix exported structure missing secondary-structure categories (#364)
+- Fix volume streaming error message: distinguish between missing data and server error (#364)
+
+## [v3.0.2] - 2022-01-30
+
+- Fix color smoothing of elongated structures (by fixing ``Sphere.expand`` for spheres with highly directional extrema)
+- Fix entity label not displayed when multiple instances of the same entity are highlighted
+- Fix empty elements created in ``StructureElement.Loci.extendToAllInstances``
+- Measurement options tweaks (allow larger ``textSize``; make ``customText`` essential)
+- Fix visual visibility sync edge case when changing state snapshots
+
+## [v3.0.1] - 2022-01-27
+
+- Fix marking pass not working with ``transparentBackground``
+- Fix pdbe xray maps url not https
+- Fix entity-id color theme broken for non-IHM models
+- Improve/fix marking of ``InteractionsInterUnitVisual`` (mark when all contact-feature members are given)
+- Add missing "entity-id" and "enity-source" options for carbon coloring to "element-symbol" color theme
+- Fix VolumeServer/query CLI
+- Support automatic iso-value adjustment for VolumeServer data in ``Viewer.loadVolumeFromUrl``
+- Emit drag event whenever started within viewport (not only for non-empty loci)
+
+## [v3.0.0] - 2022-01-23
+
+- Assembly handling tweaks:
+    - Do not include suffix for "identity assembly operators"
+    - Do not include assembly-related categories to export if the structure was composed from an assembly
+    - Special case for ``structAsymMap`` if Mol* asym id operator mapping is present
+- Support for opening ZIP files with multiple entries
+- Add Model Export extension
+- Bugfix: Automatically treat empty string as "non-present" value in BinaryCIF writer.
+- Fix coarse model support in entity-id color theme
+- Fix marking of carbohydrate visuals (whole chain could get marked instead of single residue)
+- Add custom colors to "element-symbol", "molecule-type", "residue-name", and "secondary-structure" themes
+- Support/bugfixes for ``atom_site.pdbx_sifts_xref`` categories
+- Improve/fix marking of ``InteractionsIntraUnitVisual`` (mark when all contact-feature members are given)
+
+## [v3.0.0-dev.10] - 2022-01-17
+
+- Fix ``getOperatorsForIndex``
+- Pass animation info (current frame & count) to state animations
+    - Fix camera stutter for "camera spin" animation
+- Add formal charge parsing support for MOL/SDF files (thanks @ptourlas)
+- [Breaking] Cleaner looking ``MembraneOrientationVisuals`` defaults
+- [Breaking] Add rock animation to trackball controls
+    - Add ``animate`` to ``TrackballControlsParams``, remove ``spin`` and ``spinSpeed``
+    - Add ``animate`` to ``SimpleSettingsParams``, remove ``spin``
+- Add "camera rock" state animation
+- Add support for custom colors to "molecule-type" theme
+- [Breaking] Add style parameter to "illustrative" color theme
+    - Defaults to "entity-id" style instead of "chain-id"
+- Add "illustrative" representation preset
+
+## [v3.0.0-dev.9] - 2022-01-09
+
+- Add PDBj as a ``pdb-provider`` option
+- Move Viewer APP to a separate file to allow use without importing light theme & index.html
+- Add symmetry support for mol2 files (only spacegroup setting 1)
+- Fix mol2 files element symbol assignment
+- Improve bond assignment from ``IndexPairBonds``
+    - Add ``key`` field for mapping to source data
+    - Fix assignment of bonds with unphysical length
+- Fix label/stats of single atom selection in multi-chain units
+
+## [v3.0.0-dev.8] - 2021-12-31
+
+- Add ``PluginFeatureDetection`` and disable WBOIT in Safari 15.
+- Add ``disable-wboit`` Viewer GET param
+- Add ``prefer-webgl1`` Viewer GET param
+- [Breaking] Refactor direct-volume rendering
+    - Remove isosurface render-mode (use GPU MC instead)
+    - Move coloring into theme (like for other geometries/renderables)
+        - Add ``direct`` color type
+        - Remove color from transfer-function (now only alpha)
+        - Add direct-volume color theme support
+        - Add volume-value color theme
+- [Breaking] Use size theme in molecular/gaussian surface & label representations
+    - This is breaking because it was hardcoded to ``physical`` internally but the repr size theme default was ``uniform`` (now ``physical``)
+
+## [v3.0.0-dev.7] - 2021-12-20
+
+- Reduce number of created programs/shaders
+    - Support specifying variants when creating graphics render-items
+    - Change double-side shader param from define to uniform
+    - Remove dMarkerType shader define (use uMarker as needed)
+    - Support to ignore defines depending on the shader variant
+    - Combine pickObject/pickInstance/pickGroup shader variants into one
+    - Combine markingDepth/markingMask shader variants into one
+    - Correctly set shader define flags for overpaint, transparency, substance, clipping
+- [Breaking] Add per-object clip rendering properties (variant/objects)
+    - ``SimpleSettingsParams.clipping.variant/objects`` and ``RendererParams.clip`` were removed
+
+## [v3.0.0-dev.6] - 2021-12-19
+
+- Enable temporal multi-sampling by default
+    - Fix flickering during marking with camera at rest
+- Enable ``aromaticBonds`` in structure representations by default
+- Add ``PluginConfig.Structure.DefaultRepresentationPreset``
+- Add ModelArchive support
+    - schema extensions (e.g., AlphaFold uses it for the pLDDT score)
+    - ModelArchive option in DownloadStructure action
+    - ``model-archive`` GET parameter for Viewer app
+    - ``Viewer.loadModelArchive`` method
+- Improve support for loading AlphaFold structures
+    - Automatic coloring by pLDDT
+    - AlphaFold DB option in DownloadStructure action
+    - ``afdb`` GET parameter for Viewer app
+    - ``Viewer.loadAlphaFoldDb`` method
+- Add QualityAssessment extension (using data from ma_qa_metric_local mmcif category)
+    - pLDDT & qmean score: coloring, repr presets, molql symbol, loci labels (including avg for mutli-residue selections)
+    - pLDDT: selection query
+- Warn about erroneous symmetry operator matrix (instead of throwing an error)
+- Added ``createPluginUI`` to ``mol-plugin-ui``
+    - Support ``onBeforeUIRender`` to make sure initial UI works with custom presets and similar features.
+- [Breaking] Removed ``createPlugin`` and ``createPluginAsync`` from ``mol-plugin-ui``
+    - Please use ``createPluginUI`` instead
+- Improve aromatic bonds handling
+    - Don't detect aromatic bonds for rings < 5 atoms based on planarity
+    - Prefer atoms in aromatic rings as bond reference positions
+
+## [v3.0.0-dev.5] - 2021-12-16
+
+- Fix initial camera reset not triggering for some entries.
+
+## [v3.0.0-dev.4] - 2021-12-14
+
+- Add ``bumpiness`` (per-object and per-group), ``bumpFrequency`` & ``bumpAmplitude`` (per-object) render parameters (#299)
+- Change ``label`` representation defaults: Use text border instead of rectangle background
+- Add outline color option to renderer
+- Fix false positives in Model.isFromPdbArchive
+- Add drag and drop support for loading any file, including multiple at once
+    - If there are session files (.molx or .molj) among the dropped files, only the first session will be loaded
+- Add drag and drop overlay
+- Safari 15.1 - 15.3 WebGL 2 support workaround
+- [Breaking] Move ``react`` and ``react-dom`` to ``peerDependencies``. This might break some builds.
+
+## [v3.0.0-dev.3] - 2021-12-4
+
+- Fix OBJ and USDZ export
+
+## [v3.0.0-dev.2] - 2021-12-1
+
+- Do not include tests and source maps in NPM package
+
+## [v3.0.0-dev.0] - 2021-11-28
+
+- Add multiple lights support (with color, intensity, and direction parameters)
+- [Breaking] Add per-object material rendering properties
+    - ``SimpleSettingsParams.lighting.renderStyle`` and ``RendererParams.style`` were removed
+- Add substance theme with per-group material rendering properties
+- ``StructureComponentManager.Options`` state saving support
+- ``ParamDefinition.Group.presets`` support
+
+## [v2.4.1] - 2021-11-28
+
+- Fix: allow atoms in aromatic rings to do hydrogen bonds
+
+## [v2.4.0] - 2021-11-25
+
+- Fix secondary-structure property handling
+    - StructureElement.Property was incorrectly resolving type & key
+    - StructureSelectionQuery helpers 'helix' & 'beta' were not ensuring property availability
+- Re-enable VAO with better workaround (bind null elements buffer before deleting)
+- Add ``Representation.geometryVersion`` (increments whenever the geometry of any of its visuals changes)
+- Add support for grid-based smoothing of Overpaint and Transparency visual state for surfaces
+
+## [v2.3.9] - 2021-11-20
+
+- Workaround: switch off VAO support for now
+
+## [v2.3.8] - 2021-11-20
+
+- Fix double canvas context creation (in plugin context)
+- Fix unused vertex attribute handling (track which are used, disable the rest)
+- Workaround for VAO issue in Chrome 96 (can cause WebGL to crash on geometry updates)
+
+## [v2.3.7] - 2021-11-15
+
+- Added ``ViewerOptions.collapseRightPanel``
+- Added ``Viewer.loadTrajectory`` to support loading "composed" trajectories (e.g. from gro + xtc)
+- Fix: handle parent in Structure.remapModel
+- Add ``rounded`` and ``square`` helix profile options to Cartoon representation (in addition to the default ``elliptical``)
+
+## [v2.3.6] - 2021-11-8
+
+- Add additional measurement controls: orientation (box, axes, ellipsoid) & plane (best fit)
+- Improve aromatic bond visuals (add ``aromaticScale``, ``aromaticSpacing``, ``aromaticDashCount`` params)
+- [Breaking] Change ``adjustCylinderLength`` default to ``false`` (set to true for focus representation)
+- Fix marker highlight color overriding select color
+- CellPack extension update
+    - add binary model support
+    - add compartment (including membrane) geometry support
+    - add latest mycoplasma model example
+- Prefer WebGL1 in Safari 15.1.
+
+## [v2.3.5] - 2021-10-19
+
+- Fix sequence viewer for PDB files with COMPND record and multichain entities.
+- Fix index pair bonds order assignment
+
+## [v2.3.4] - 2021-10-12
+
+- Fix pickScale not taken into account in line/point shader
+- Add pixel-scale, pick-scale & pick-padding GET params to Viewer app
+- Fix selecting bonds not adding their atoms in selection manager
+- Add ``preferAtoms`` option to SelectLoci/HighlightLoci behaviors
+- Make the implicit atoms of bond visuals pickable
+    - Add ``preferAtomPixelPadding`` to Canvas3dInteractionHelper
+- Add points & crosses visuals to Line representation
+- Add ``pickPadding`` config option (look around in case target pixel is empty)
+- Add ``multipleBonds`` param to bond visuals with options: off, symmetric, offset
+- Fix ``argparse`` config in servers.
+
+## [v2.3.3] - 2021-10-01
+
+- Fix direct volume shader
+
+## [v2.3.2] - 2021-10-01
+
+- Prefer WebGL1 on iOS devices until WebGL2 support has stabilized.
+
+## [v2.3.1] - 2021-09-28
+
+- Add Charmm saccharide names
+- Treat missing occupancy column as occupancy of 1
+- Fix line shader not accounting for aspect ratio
+- [Breaking] Fix point repr & shader
+    - Was unusable with ``wboit``
+    - Replaced ``pointFilledCircle`` & ``pointEdgeBleach`` params by ``pointStyle`` (square, circle, fuzzy)
+    - Set ``pointSizeAttenuation`` to false by default
+    - Set ``sizeTheme`` to ``uniform`` by default
+- Add ``markerPriority`` option to Renderer (useful in combination with edges of marking pass)
+- Add support support for ``chem_comp_bond`` and ``struct_conn`` categories (fixes ModelServer behavior where these categories should have been present)
+- Model and VolumeServer: fix argparse config
+
+## [v2.3.0] - 2021-09-06
+
+- Take include/exclude flags into account when displaying aromatic bonds
+- Improve marking performance
+    - Avoid unnecessary draw calls/ui updates when marking
+    - Check if loci is superset of visual
+    - Check if loci overlaps with unit visual
+    - Ensure ``Interval`` is used for ranges instead of ``SortedArray``
+    - Add uniform marker type
+    - Special case for reversing previous mark
+- Add optional marking pass
+    - Outlines visible and hidden parts of highlighted/selected groups
+    - Add highlightStrength/selectStrength renderer params
+
+## [v2.2.3] - 2021-08-25
+
+- Add ``invertCantorPairing`` helper function
+- Add ``Mesh`` processing helper ``.smoothEdges``
+- Smooth border of molecular-surface with ``includeParent`` enabled
+- Hide ``includeParent`` option from gaussian-surface visuals (not particularly useful)
+- Improved ``StructureElement.Loci.size`` performance (for marking large cellpack models)
+- Fix new ``TransformData`` issues (camera/bounding helper not showing up)
+- Improve marking performance (avoid superfluous calls to ``StructureElement.Loci.isWholeStructure``)
 
 ## [v2.2.2] - 2021-08-11
 
@@ -90,29 +932,22 @@ Note that since we don't clearly distinguish between a public and private interf
 - Fixed Measurements UI labels (#166)
 
 ## [v2.0.3] - 2021-04-09
-### Added
-- Support for ``ColorTheme.palette`` designed for providing gradient-like coloring.
 
-### Changed
+- Add support for ``ColorTheme.palette`` designed for providing gradient-like coloring.
 - [Breaking] The ``zip`` function is now asynchronous and expects a ``RuntimeContext``. Also added ``Zip()`` returning a ``Task``.
 - [Breaking] Add ``CubeGridFormat`` in ``alpha-orbitals`` extension.
 
 ## [v2.0.2] - 2021-03-29
-### Added
-- ``Canvas3D.getRenderObjects``.
+
+- Add ``Canvas3D.getRenderObjects``.
 - [WIP] Animate state interpolating, including model trajectories
-
-### Changed
 - Recognise MSE, SEP, TPO, PTR and PCA as non-standard amino-acids.
-
-### Fixed
-- VolumeFromDensityServerCif transform label
-
+- Fix VolumeFromDensityServerCif transform label
 
 ## [v2.0.1] - 2021-03-23
-### Fixed
+
 - Exclude tsconfig.commonjs.tsbuildinfo from npm bundle
 
-
 ## [v2.0.0] - 2021-03-23
+
 Too many changes to list as this is the start of the changelog... Notably, default exports are now forbidden.

CITATION.cff

@@ -0,0 +1,72 @@
+cff-version: 1.2.0
+title: >-
+  Mol* library
+message: >-
+  Please cite this software using the metadata from
+  'preferred-citation'.
+authors:
+  - given-names: Alexander S
+    family-names: Rose
+    orcid: 'https://orcid.org/0000-0002-0893-5551'
+  - given-names: David
+    family-names: Sehnal
+    orcid: 'https://orcid.org/0000-0002-0682-3089'
+  - given-names: Sebastian
+    family-names: Bittrich
+    orcid: 'https://orcid.org/0000-0003-3576-0387'
+  - given-names: Áron Samuel
+    family-names: Kovács
+  - given-names: Ludovic
+    family-names: Autin
+    orcid: 'https://orcid.org/0000-0002-2197-191X'
+  - given-names: Michal
+    family-names: Malý
+  - given-names: Jiří
+    family-names: Černý
+  - given-names: Panagiotis
+    family-names: Tourlas
+type: software
+doi: 10.5281/zenodo.3947306
+preferred-citation:
+  authors:
+    - given-names: David
+      family-names: Sehnal
+      orcid: 'https://orcid.org/0000-0002-0682-3089'
+    - given-names: Sebastian
+      family-names: Bittrich
+      orcid: 'https://orcid.org/0000-0003-3576-0387'
+    - given-names: Mandar
+      family-names: Deshpande
+      orcid: 'https://orcid.org/0000-0002-9043-7665'
+    - given-names: Radka
+      family-names: Svobodová
+      orcid: 'https://orcid.org/0000-0002-3840-8760'
+    - given-names: Karel
+      family-names: Berka
+      orcid: 'https://orcid.org/0000-0001-9472-2589'
+    - given-names: Václav
+      family-names: Bazgier
+      orcid: 'https://orcid.org/0000-0003-3393-3010'
+    - given-names: Sameer
+      family-names: Velankar
+      orcid: 'https://orcid.org/0000-0002-8439-5964'
+    - given-names: Stephen K
+      family-names: Burley
+      orcid: 'https://orcid.org/0000-0002-2487-9713'
+    - given-names: Jaroslav
+      family-names: Koča
+      orcid: 'https://orcid.org/0000-0002-2780-4901'
+    - given-names: Alexander S
+      family-names: Rose
+      orcid: 'https://orcid.org/0000-0002-0893-5551'
+  title: >-
+    Mol* Viewer: modern web app for 3D visualization
+    and analysis of large biomolecular structures
+  type: article
+  doi: 10.1093/nar/gkab314
+  journal: "Nucleic Acids Research"
+  issue: W1
+  volume: 49
+  year: 2021
+  month: 7
+  pages: "W431–W437"

README.md

@@ -1,6 +1,6 @@
 [![License](http://img.shields.io/badge/license-MIT-blue.svg?style=flat)](./LICENSE)
 [![npm version](https://badge.fury.io/js/molstar.svg)](https://www.npmjs.com/package/molstar)
-[![Build Status](https://travis-ci.org/molstar/molstar.svg?branch=master)](https://travis-ci.org/molstar/molstar)
+[![Build](https://github.com/molstar/molstar/actions/workflows/node.yml/badge.svg)](https://github.com/molstar/molstar/actions/workflows/node.yml)
 [![Gitter](https://badges.gitter.im/molstar/Lobby.svg)](https://gitter.im/molstar/Lobby)
 
 # Mol*
@@ -11,6 +11,13 @@ When using Mol*, please cite:
 
 David Sehnal, Sebastian Bittrich, Mandar Deshpande, Radka Svobodová, Karel Berka, Václav Bazgier, Sameer Velankar, Stephen K Burley, Jaroslav Koča, Alexander S Rose: [Mol* Viewer: modern web app for 3D visualization and analysis of large biomolecular structures](https://doi.org/10.1093/nar/gkab314), *Nucleic Acids Research*, 2021; https://doi.org/10.1093/nar/gkab314.
 
+### Protein Data Bank Integrations
+
+- The [pdbe-molstar](https://github.com/molstar/pdbe-molstar) library is the Mol* implementation used by EMBL-EBI data resources such as [PDBe](https://pdbe.org/), [PDBe-KB](https://pdbe-kb.org/) and [AlphaFold DB](https://alphafold.ebi.ac.uk/). This implementation can be used as a JS plugin and a Web component and supports property/attribute-based easy customisation. It provides helper methods to facilitate programmatic interactions between the web application and the 3D viewer. It also provides a superposition view for overlaying all the observed ligand molecules on representative protein conformations.
+
+- [rcsb-molstar](https://github.com/molstar/rcsb-molstar) is the Mol* plugin used by [RCSB PDB](https://www.rcsb.org). The project provides additional presets for the visualization of structure alignments and structure motifs such as ligand binding sites. Furthermore, [rcsb-molstar](https://github.com/molstar/rcsb-molstar) allows to interactively add or hide of (parts of) chains, as seen in the [3D Protein Feature View](https://www.rcsb.org/3d-sequence/4hhb).
+
+
 ## Project Structure Overview
 
 The core of Mol* consists of these modules (see under `src/`):
@@ -68,6 +75,17 @@ If working on just the viewer, ``npm run watch-viewer`` will provide shorter com
 
 Debug/production mode in browsers can be turned on/off during runtime by calling ``setMolStarDebugMode(true/false, true/false)`` from the dev console.
 
+### Cleaning and forcing a full rebuild
+    npm run clean
+
+Wipes the `build` and `lib` directories and `.tsbuildinfo` files.
+
+    npm run rebuild
+
+Runs the cleanup script prior to building the project, forcing a full rebuild of the project.
+
+Use these commands to resolve occassional build failures which may arise after some dependency updates. Once done, `npm run build` should work again. Note that full rebuilds take more time to complete.
+
 ### Build for production:
     NODE_ENV=production npm run build
 
@@ -102,10 +120,13 @@ and navigate to `build/viewer`
 
     node --max-old-space-size=4096 lib/commonjs/cli/chem-comp-dict/create-ions.js src/mol-model/structure/model/types/ions.ts
 
+**Saccharide names**
+
+    node --max-old-space-size=4096 lib/commonjs/cli/chem-comp-dict/create-saccharides.js src/mol-model/structure/model/types/saccharides.ts
 
 **GraphQL schemas**
 
-    node node_modules//@graphql-codegen/cli/bin -c src/extensions/rcsb/graphql/codegen.yml
+    node node_modules/@graphql-codegen/cli/cjs/bin -c src/extensions/rcsb/graphql/codegen.yml
 
 ### Other scripts
 **Create chem comp bond table**
@@ -120,16 +141,21 @@ and navigate to `build/viewer`
 
     export NODE_PATH="lib"; node build/state-docs
 
-**Convert any CIF to BinaryCIF**
+**Convert any CIF to BinaryCIF (or vice versa)**
 
-    node lib/servers/model/preprocess -i file.cif -ob file.bcif
+    node lib/commonjs/servers/model/preprocess -i file.cif -ob file.bcif
 
-To see all available commands, use ``node lib/servers/model/preprocess -h``.
+To see all available commands, use ``node lib/commonjs/servers/model/preprocess -h``.
 
 Or
 
     node lib/commonjs/cli/cif2bcif
 
+E.g.
+
+    node lib/commonjs/cli/cif2bcif src.cif out.bcif.gz
+    node lib/commonjs/cli/cif2bcif src.bcif.gz out.cif
+
 ## Development
 
 ### Installation

data/cif-field-names/cif-core-field-names.csv

@@ -2,11 +2,11 @@ audit.block_doi
 
 database_code.depnum_ccdc_archive
 database_code.depnum_ccdc_fiz
-database_code.ICSD
-database_code.MDF
-database_code.NBS
-database_code.CSD
-database_code.COD
+database_code.icsd
+database_code.mdf
+database_code.nbs
+database_code.csd
+database_code.cod
 
 chemical.name_systematic
 chemical.name_common
@@ -24,8 +24,8 @@ atom_type_scat.dispersion_imag
 atom_type_scat.source
 
 space_group.crystal_system
-space_group.name_H-M_full
-space_group.IT_number
+space_group.name_h-m_full
+space_group.it_number
 space_group_symop.operation_xyz
 
 cell.length_a
@@ -35,14 +35,14 @@ cell.angle_alpha
 cell.angle_beta
 cell.angle_gamma
 cell.volume
-cell.formula_units_Z
+cell.formula_units_z
 
 atom_site.label
 atom_site.type_symbol
 atom_site.fract_x
 atom_site.fract_y
 atom_site.fract_z
-atom_site.U_iso_or_equiv
+atom_site.u_iso_or_equiv
 atom_site.adp_type
 atom_site.occupancy
 atom_site.calc_flag
@@ -52,20 +52,13 @@ atom_site.disorder_group
 atom_site.site_symmetry_multiplicity
 
 atom_site_aniso.label
-atom_site_aniso.U
-atom_site_aniso.U_11
-atom_site_aniso.U_22
-atom_site_aniso.U_33
-atom_site_aniso.U_23
-atom_site_aniso.U_13
-atom_site_aniso.U_12
-atom_site_aniso.U_su
-atom_site_aniso.U_11_su
-atom_site_aniso.U_22_su
-atom_site_aniso.U_33_su
-atom_site_aniso.U_23_su
-atom_site_aniso.U_13_su
-atom_site_aniso.U_12_su
+atom_site_aniso.u
+atom_site_aniso.u_11
+atom_site_aniso.u_22
+atom_site_aniso.u_33
+atom_site_aniso.u_23
+atom_site_aniso.u_13
+atom_site_aniso.u_12
 
 geom_bond.atom_site_label_1
 geom_bond.atom_site_label_2

data/cif-field-names/mmcif-field-names.csv

@@ -24,6 +24,11 @@ atom_site.auth_asym_id
 atom_site.auth_seq_id
 atom_site.pdbx_PDB_model_num
 atom_site.ihm_model_id
+atom_site.pdbx_label_index
+atom_site.pdbx_sifts_xref_db_name
+atom_site.pdbx_sifts_xref_db_acc
+atom_site.pdbx_sifts_xref_db_num
+atom_site.pdbx_sifts_xref_db_res
 
 atom_site_anisotrop.id
 atom_site_anisotrop.U
@@ -246,6 +251,14 @@ citation_author.ordinal
 exptl.entry_id
 exptl.method
 
+software.classification
+software.date
+software.description
+software.name
+software.pdbx_ordinal
+software.type
+software.version
+
 struct.entry_id
 struct.title
 struct.pdbx_descriptor
@@ -802,4 +815,58 @@ ihm_multi_state_modeling.population_fraction_sd
 ihm_multi_state_modeling.state_type
 ihm_multi_state_modeling.state_name
 ihm_multi_state_modeling.experiment_type
-ihm_multi_state_modeling.details
+ihm_multi_state_modeling.details
+
+ma_data.content_type
+ma_data.content_type_other_details
+ma_data.id
+ma_data.name
+
+ma_model_list.data_id
+ma_model_list.model_group_id
+ma_model_list.model_group_name
+ma_model_list.model_id
+ma_model_list.model_name
+ma_model_list.model_type
+ma_model_list.ordinal_id
+
+ma_qa_metric.id
+ma_qa_metric.mode
+ma_qa_metric.name
+ma_qa_metric.software_group_id
+ma_qa_metric.type
+
+ma_qa_metric_global.metric_id
+ma_qa_metric_global.metric_value
+ma_qa_metric_global.model_id
+ma_qa_metric_global.ordinal_id
+
+ma_qa_metric_local.label_asym_id
+ma_qa_metric_local.label_comp_id
+ma_qa_metric_local.label_seq_id
+ma_qa_metric_local.metric_id
+ma_qa_metric_local.metric_value
+ma_qa_metric_local.model_id
+ma_qa_metric_local.ordinal_id
+
+ma_software_group.group_id
+ma_software_group.ordinal_id
+ma_software_group.software_id
+
+ma_target_entity.data_id
+ma_target_entity.entity_id
+ma_target_entity.origin
+
+ma_target_entity_instance.asym_id
+ma_target_entity_instance.details
+ma_target_entity_instance.entity_id
+
+ma_target_ref_db_details.db_accession
+ma_target_ref_db_details.db_code
+ma_target_ref_db_details.db_name
+ma_target_ref_db_details.ncbi_taxonomy_id
+ma_target_ref_db_details.organism_scientific
+ma_target_ref_db_details.seq_db_align_begin
+ma_target_ref_db_details.seq_db_align_end
+ma_target_ref_db_details.seq_db_isoform
+ma_target_ref_db_details.target_entity_id

docs/extensions/struct-conn.md

@@ -0,0 +1,118 @@
+# wwPDB StructConn extension
+
+The STRUCT_CONN category in the mmCIF file format contains details about the connections between portions of the structure. These can be hydrogen bonds, salt bridges, disulfide bridges and so on (see more at <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v40.dic/Categories/struct_conn.html>).
+
+**wwPDB StructConn extension** in Mol* provides functionality to retrieve and visualize these connections.
+
+The extension exposes three functions, located in `src/extensions/wwpdb/struct-conn/index.ts`. 
+
+- `getStructConns` - to retrieve struct_conn records from a loaded structure
+- `inspectStructConn` - to visualize a struct_conn
+- `clearStructConnInspections` - to remove visulizations created by `inspectStructConn`
+
+
+## Example 1
+
+The following example is a minimal HTML using this functionality:
+
+```html
+<!DOCTYPE html>
+<html lang="en">
+    <head>
+        <meta charset="utf-8" />
+        <link rel="icon" href="./favicon.ico" type="image/x-icon">
+        <title>Mol* Viewer</title>
+        <link rel="stylesheet" type="text/css" href="molstar.css" />
+    </head>
+    <body style="margin: 0px;">
+        <div style="position: absolute; width: 100%; height: 10%; padding-block: 10px;">
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, '5elb', 'disulf1');">disulf1</button>
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, '5elb', 'disulf2');">disulf2</button>
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, '5elb', 'covale1');">covale1</button>
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, '5elb', 'covale2');">covale2</button>
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, '5elb', 'covale3');">covale3</button>
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, '5elb', 'covale4');">covale4</button>
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, '5elb', 'metalc1');">metalc1</button>
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, '5elb', 'metalc2');">metalc2</button>
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, '5elb', 'metalc3');">metalc3</button>
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, '5elb', 'metalc4');">metalc4</button>
+            <button onclick="molstar.PluginExtensions.wwPDBStructConn.clearStructConnInspections(molstarViewer.plugin, '5elb');">CLEAR</button>
+        </div>
+        <div id="app" style="position: absolute; top: 10%; width: 100%; height: 90%;"></div>
+        <script type="text/javascript" src="./molstar.js"></script>
+        <script type="text/javascript">
+            var molstarViewer;
+            molstar.Viewer.create('app', { layoutIsExpanded: false }).then(viewer => {
+                molstarViewer = viewer;
+                viewer.loadPdb('5elb');
+            });
+        </script>
+    </body>
+</html>
+```
+
+The PDB ID (`'5elb'`) can be replaced be `undefined`, in which case the functions will apply to the first loaded structure.
+
+
+## Example 2
+
+This is a more elaborated example, which automatically loads `5elb` (or any PDB entry given in the URL after `?pdb=`), retrieves the list of struct_conns, and creates a button for each struct_conn. 
+
+Be aware that some of the struct_conns may be present in the deposited model but not in the preferred assembly (default view). The presented example will raise a dialog window with error message in such cases, e.g. `disulf6` in entry `5elb`.
+
+```html
+<!DOCTYPE html>
+<html lang="en">
+    <head>
+        <meta charset="utf-8" />
+        <link rel="icon" href="./favicon.ico" type="image/x-icon">
+        <title>Mol* Viewer - StructConn Extension Demo</title>
+        <link rel="stylesheet" type="text/css" href="molstar.css" />
+    </head>
+    <style>
+        body { margin: 0px; }
+        #app { position: absolute; width: 85%; height: 100%; }
+        #controls { position: absolute; right: 0; width: 15%; height: 100%; display: flex; flex-direction: column; overflow-y: scroll; }
+        h1 { text-align: center; margin: 12px; font-weight: bold; font-size: 120%; }
+        button { margin: 4px; margin-top: 0px; }
+    </style>
+    <body>
+        <div id="app"></div>
+        <div id="controls">
+            <h1 id="pdb-id">Loading...</h1>
+            <button onclick="clearInspections();">CLEAR</button>
+        </div>
+        <script type="text/javascript" src="./molstar.js"></script>
+        <script type="text/javascript">
+            var pdbId = window.location.search.match(/[?&]pdb=(\w+)/i)?.[1]?.toLowerCase() ?? '5elb';
+            var molstarViewer;
+            function inspect(structConnId) {
+                if (molstarViewer?.plugin) {
+                    molstar.PluginExtensions.wwPDBStructConn.inspectStructConn(molstarViewer.plugin, pdbId, structConnId).then(nSelectedAtoms => {
+                        if (nSelectedAtoms < 2) alert('Some of the interacting atoms were not found :(\n(maybe not present in the viewed assembly)');
+                    });
+                }
+            }
+            function clearInspections() {
+                if (molstarViewer?.plugin) {
+                    molstar.PluginExtensions.wwPDBStructConn.clearStructConnInspections(molstarViewer.plugin, pdbId);
+                }
+            }
+            molstar.Viewer.create('app', { layoutIsExpanded: false }).then(viewer => {
+                molstarViewer = viewer;
+                return viewer.loadPdb(pdbId);
+            }).then(() => {
+                const structConns = molstar.PluginExtensions.wwPDBStructConn.getStructConns(molstarViewer.plugin, pdbId);
+                const controls = document.getElementById('controls');
+                for (const structConnId in structConns) {
+                    const button = document.createElement('button');
+                    button.innerText = structConnId;
+                    button.addEventListener('click', () => inspect(structConnId));
+                    controls.appendChild(button);
+                };
+                document.getElementById('pdb-id').innerHTML = pdbId;
+            });
+        </script>
+    </body>
+</html>
+```

docs/file-formats.md

@@ -0,0 +1,44 @@
+
+Support file formats and their extensions.
+
+## Structure
+
+- MMCIF and CIFCORE (mmCIF and coreCIF schemas): cif, bcif, mmcif, mcif
+- GRO: gro
+- MOL: mol
+- MOL2: mol2
+- PDB/PDBQT: pdb, ent, pdbqt
+- SDF: sdf, sd
+- XYZ: xyz
+
+
+## Topology
+
+Need to be loaded together with Coordinates.
+
+- PRMTOP: prmtop, parm7
+- PSF: psf
+- TOP: top
+
+## Coordinates
+
+Need to be loaded together with a Structure or Topology.
+
+- DCD: dcd
+- NCTRAJ: nc, nctraj
+- TRR: trr
+- XTC: xtc
+
+
+## Volume
+
+- CCP4/MRC/MAP: ccp4, mrc, map
+- CUBE (may include a Structure): cub, cube
+- DSN6/BRIX: dsn6, brix
+- DX and DXBIN: dx, dxbin
+- DSCIF (DensityServer CIF schema): cif, bcif
+
+
+## Shape
+
+- PLY

docs/interesting-pdb-entries.md

@@ -13,6 +13,7 @@
     * DZ has C1 instead of N1 (e.g. 6I4N)
     * DP has N5 instead of C5 and C7 instead of N7 (e.g. 6I4N)
 * Beta & Gamma peptides (e.g. 1GAC, 6PQF)
+* Helices of D-amino acids (e.g. 7QDI)
 * Mixed (heterogeneous) all-atom/trace-only RNA model (1JGQ)
 * Polymers with residues with missing trace atoms (e.g. 2QFJ)
 * Modified RNA bases (1y26, 5L4O)
@@ -25,10 +26,24 @@
 * Non-standard residues
     * Protein (1BRR, 5Z6Y)
     * DNA (5D3G)
+    * Collagen (6JEC)
 * Multiple models with different sets of ligands or missing ligands (1J6T, 1VRC, 2ICY, 1O2F)
 * Long linear sugar chain (4HG6)
 * Anisotropic B-factors/Ellipsoids (1EJG)
 * NOS bridges (LYS-CSO in 7B0L, 6ZWJ, 6ZWH)
+* Non-polymer components in polymer entities
+    * PN2 in 1F80
+    * ACE (many, e.g. 5AGU, 1E1X)
+    * ACY in 7ABY
+    * NH2 (many, e.g. 6Y13)
+* Ligands with many rings
+    * STU (e.g. 1U59) - many fused rings
+    * HT (e.g. 127D) - rings connected by a single bond
+    * J2C (e.g. 7EFJ) - rings connected by a single atom
+    * RBF (e.g. 7QF2) - three linearly fused rings
+    * TA1 (e.g. 1JFF) - many fused rings (incl. a 8-member rings)
+    * BPA (e.g. 1JDG) - many fused rings
+    * CLR (e.g. 3GKI) - four fused rings
 
 Assembly symmetries
 * 5M30 (Assembly 1, C3 local and pseudo)

examples/ace2-hit.mol2

@@ -0,0 +1,86 @@
+@<TRIPOS>MOLECULE
+ace2_r_r2.top2000.poses.plain/3_Z1137565832_1_T2.pdb
+ 37 41 0 0 0
+SMALL
+GASTEIGER
+
+@<TRIPOS>ATOM
+      1  C         64.7720   85.9180   38.1090 C.3     1  LIG1        0.0799
+      2  C         64.6440   84.6900   37.1570 C.3     1  LIG1        0.0306
+      3  C         65.2660   83.4260   37.8080 C.3     1  LIG1        0.0927
+      4  N         66.6560   83.6710   38.1790 N.pl3   1  LIG1       -0.2919
+      5  C         67.7080   82.9280   37.6260 C.ar    1  LIG1        0.1520
+      6  C         69.0970   83.1860   37.8250 C.ar    1  LIG1        0.0393
+      7  C         70.0830   82.4100   37.1810 C.ar    1  LIG1        0.0436
+      8  C         69.6450   81.3740   36.3510 C.ar    1  LIG1        0.1867
+      9  N         70.3370   80.5030   35.6050 N.ar    1  LIG1       -0.1270
+     10  N         69.4700   79.7480   35.0040 N.ar    1  LIG1       -0.1228
+     11  C         68.2200   80.1120   35.3570 C.ar    1  LIG1        0.2583
+     12  N         68.3350   81.1470   36.2040 N.ar    1  LIG1       -0.1866
+     13  N         67.4230   81.8700   36.8030 N.ar    1  LIG1       -0.1473
+     14  C         66.8190   84.7600   39.1350 C.3     1  LIG1        0.0927
+     15  C         66.2560   86.0870   38.5570 C.3     1  LIG1        0.0306
+     16  N         64.4520   87.4670   36.2150 N.am    1  LIG1       -0.2979
+     17  H         64.9740   86.7650   35.7110 H       1  LIG1        0.1498
+     18  C         64.2290   87.1720   37.5220 C.2     1  LIG1        0.2224
+     19  O         63.5690   87.9550   38.2480 O.2     1  LIG1       -0.2751
+     20  C         64.0160   88.6470   35.5420 C.3     1  LIG1        0.1559
+     21  C         65.9650   88.2170   32.5700 C.ar    1  LIG1        0.1629
+     22  N         65.8040   88.0390   33.8860 N.ar    1  LIG1       -0.3232
+     23  H         66.4190   87.5270   34.5040 H       1  LIG1        0.1686
+     24  C         64.6770   88.6690   34.2330 C.ar    1  LIG1        0.1601
+     25  N         64.1890   89.2810   33.1430 N.ar    1  LIG1       -0.1318
+     26  N         64.9640   89.0070   32.1450 N.ar    1  LIG1       -0.1293
+     27  F         69.9260   86.0280   29.3520 F       1  LIG1       -0.2042
+     28  C         68.9880   86.5420   30.0990 C.ar    1  LIG1        0.1401
+     29  C         67.6590   86.0900   29.9830 C.ar    1  LIG1        0.0297
+     30  C         66.6500   86.6450   30.7950 C.ar    1  LIG1        0.0053
+     31  C         66.9590   87.6470   31.7450 C.ar    1  LIG1        0.0359
+     32  C         68.2970   88.0990   31.8400 C.ar    1  LIG1        0.0053
+     33  C         69.3030   87.5560   31.0230 C.ar    1  LIG1        0.0297
+     34  C         66.9850   79.4910   34.8440 C.3     1  LIG1        0.4541
+     35  F         67.3150   78.4110   34.0640 F       1  LIG1       -0.1631
+     36  F         66.2460   80.3690   34.0910 F       1  LIG1       -0.1631
+     37  F         66.1920   79.0650   35.8800 F       1  LIG1       -0.1631
+@<TRIPOS>BOND
+     1     1     2    1
+     2     1    18    1
+     3     1    15    1
+     4     2     3    1
+     5     3     4    1
+     6     4     5    1
+     7     4    14    1
+     8     5    13   ar
+     9     5     6   ar
+    10     6     7   ar
+    11     7     8   ar
+    12     8     9   ar
+    13     8    12   ar
+    14     9    10   ar
+    15    10    11   ar
+    16    11    34    1
+    17    11    12   ar
+    18    12    13   ar
+    19    14    15    1
+    20    16    20    1
+    21    16    17    1
+    22    16    18   am
+    23    18    19    2
+    24    20    24    1
+    25    21    31    1
+    26    21    26   ar
+    27    21    22   ar
+    28    22    24   ar
+    29    22    23    1
+    30    24    25   ar
+    31    25    26   ar
+    32    27    28    1
+    33    28    29   ar
+    34    28    33   ar
+    35    29    30   ar
+    36    30    31   ar
+    37    31    32   ar
+    38    32    33   ar
+    39    34    35    1
+    40    34    36    1
+    41    34    37    1

package.json

@@ -1,6 +1,6 @@
 {
   "name": "molstar",
-  "version": "2.2.2",
+  "version": "3.42.0",
   "description": "A comprehensive macromolecular library.",
   "homepage": "https://github.com/molstar/molstar#readme",
   "repository": {
@@ -13,12 +13,14 @@
   "scripts": {
     "lint": "eslint .",
     "lint-fix": "eslint . --fix",
-    "test": "npm run lint && jest",
+    "test": "npm install --no-save \"gl@^6.0.2\" && npm run lint && jest",
     "jest": "jest",
     "build": "npm run build-tsc && npm run build-extra && npm run build-webpack",
+    "clean": "node ./scripts/clean.js",
+    "rebuild": "npm run clean && npm run build",
     "build-viewer": "npm run build-tsc && npm run build-extra && npm run build-webpack-viewer",
     "build-tsc": "concurrently \"tsc --incremental\" \"tsc --build tsconfig.commonjs.json --incremental\"",
-    "build-extra": "cpx \"src/**/*.{scss,html,ico}\" lib/",
+    "build-extra": "cpx \"src/**/*.{scss,html,ico,jpg}\" lib/",
     "build-webpack": "webpack --mode production --config ./webpack.config.production.js",
     "build-webpack-viewer": "webpack --mode production --config ./webpack.config.viewer.js",
     "watch": "concurrently -c \"green,green,gray,gray\" --names \"tsc,srv,ext,wpc\" --kill-others \"npm:watch-tsc\" \"npm:watch-servers\" \"npm:watch-extra\" \"npm:watch-webpack\"",
@@ -26,7 +28,7 @@
     "watch-viewer-debug": "concurrently -c \"green,gray,gray\" --names \"tsc,ext,wpc\" --kill-others \"npm:watch-tsc\" \"npm:watch-extra\" \"npm:watch-webpack-viewer-debug\"",
     "watch-tsc": "tsc --watch --incremental",
     "watch-servers": "tsc --build tsconfig.commonjs.json --watch --incremental",
-    "watch-extra": "cpx \"src/**/*.{scss,html,ico}\" lib/ --watch",
+    "watch-extra": "cpx \"src/**/*.{scss,html,ico,jpg}\" lib/ --watch",
     "watch-webpack": "webpack -w --mode development --stats minimal",
     "watch-webpack-viewer": "webpack -w --mode development --stats minimal --config ./webpack.config.viewer.js",
     "watch-webpack-viewer-debug": "webpack -w --mode development --stats minimal --config ./webpack.config.viewer.debug.js",
@@ -36,7 +38,7 @@
     "volume-server-test": "node lib/commonjs/servers/volume/server.js --idMap em 'test/${id}.mdb' --defaultPort 1336",
     "plugin-state": "node lib/commonjs/servers/plugin-state/index.js --working-folder ./build/state --port 1339",
     "preversion": "npm run test",
-    "version": "npm run build",
+    "version": "npm run rebuild && cpx .npmignore lib/",
     "postversion": "git push && git push --tags"
   },
   "files": [
@@ -73,7 +75,9 @@
       "node_modules",
       "lib"
     ],
-    "testURL": "http://localhost/",
+    "testEnvironmentOptions": {
+      "url": "http://localhost/"
+    },
     "testRegex": "\\.spec\\.ts$"
   },
   "author": "Mol* Contributors",
@@ -84,72 +88,94 @@
     "Áron Samuel Kovács <aron.kovacs@mail.muni.cz>",
     "Ludovic Autin <autin@scripps.edu>",
     "Michal Malý <michal.maly@ibt.cas.cz>",
-    "Jiří Černý <jiri.cerny@ibt.cas.cz>"
+    "Jiří Černý <jiri.cerny@ibt.cas.cz>",
+    "Panagiotis Tourlas <panagiot_tourlov@hotmail.com>",
+    "Adam Midlik <midlik@gmail.com>",
+    "Koya Sakuma <koya.sakuma.work@gmail.com>",
+    "Gianluca Tomasello <giagitom@gmail.com>",
+    "Ke Ma <mark.ma@rcsb.org>",
+    "Jason Pattle <jpattle@exscientia.co.uk>",
+    "David Williams <dwilliams@nobiastx.com>",
+    "Zhenyu Zhang <jump2cn@gmail.com>",
+    "Russell Parker <russell@benchling.com>",
+    "Dominik Tichy <tichydominik451@gmail.com>",
+    "Yana Rose <yana.v.rose@gmail.com>"
   ],
   "license": "MIT",
   "devDependencies": {
-    "@graphql-codegen/add": "^2.0.2",
-    "@graphql-codegen/cli": "^1.19.4",
-    "@graphql-codegen/time": "^2.0.2",
-    "@graphql-codegen/typescript": "^1.19.0",
-    "@graphql-codegen/typescript-graphql-files-modules": "^1.18.1",
-    "@graphql-codegen/typescript-graphql-request": "^2.0.3",
-    "@graphql-codegen/typescript-operations": "^1.17.12",
-    "@types/cors": "^2.8.8",
-    "@typescript-eslint/eslint-plugin": "^4.9.1",
-    "@typescript-eslint/parser": "^4.9.1",
+    "@graphql-codegen/add": "^5.0.0",
+    "@graphql-codegen/cli": "^5.0.0",
+    "@graphql-codegen/time": "^5.0.0",
+    "@graphql-codegen/typescript": "^4.0.1",
+    "@graphql-codegen/typescript-graphql-files-modules": "^3.0.0",
+    "@graphql-codegen/typescript-graphql-request": "^6.0.1",
+    "@graphql-codegen/typescript-operations": "^4.0.1",
+    "@types/cors": "^2.8.15",
+    "@types/gl": "^6.0.4",
+    "@types/jpeg-js": "^0.3.7",
+    "@types/pngjs": "^6.0.3",
+    "@types/jest": "^29.5.7",
+    "@types/react": "^18.2.35",
+    "@types/react-dom": "^18.2.14",
+    "@typescript-eslint/eslint-plugin": "^6.9.1",
+    "@typescript-eslint/parser": "^6.9.1",
     "benchmark": "^2.1.4",
-    "concurrently": "^5.3.0",
-    "cpx2": "^3.0.0",
+    "concurrently": "^8.2.2",
+    "cpx2": "^6.0.1",
     "crypto-browserify": "^3.12.0",
-    "css-loader": "^5.0.1",
-    "eslint": "^7.15.0",
+    "css-loader": "^6.8.1",
+    "eslint": "^8.53.0",
     "extra-watch-webpack-plugin": "^1.0.3",
     "file-loader": "^6.2.0",
-    "fs-extra": "^9.0.1",
-    "graphql": "^15.4.0",
-    "http-server": "^0.12.3",
-    "jest": "^26.6.3",
-    "mini-css-extract-plugin": "^1.3.2",
-    "node-sass": "^6.0.0",
+    "fs-extra": "^11.1.1",
+    "graphql": "^16.8.1",
+    "http-server": "^14.1.1",
+    "jest": "^29.7.0",
+    "mini-css-extract-plugin": "^2.7.6",
     "path-browserify": "^1.0.1",
     "raw-loader": "^4.0.2",
-    "sass-loader": "^11.1.1",
-    "simple-git": "^2.25.0",
+    "react": "^18.2.0",
+    "react-dom": "^18.2.0",
+    "sass": "^1.69.5",
+    "sass-loader": "^13.3.2",
+    "simple-git": "^3.20.0",
     "stream-browserify": "^3.0.0",
-    "style-loader": "^2.0.0",
-    "ts-jest": "^26.4.4",
-    "typescript": "^4.2.4",
-    "webpack": "^5.37.1",
-    "webpack-cli": "^4.7.0",
-    "webpack-version-file-plugin": "^0.4.0"
+    "style-loader": "^3.3.3",
+    "ts-jest": "^29.1.1",
+    "typescript": "^5.2.2",
+    "webpack": "^5.89.0",
+    "webpack-cli": "^5.1.4"
   },
   "dependencies": {
-    "@types/argparse": "^1.0.38",
-    "@types/benchmark": "^2.1.0",
-    "@types/compression": "1.7.0",
-    "@types/express": "^4.17.9",
-    "@types/jest": "^26.0.18",
-    "@types/node": "^14.14.11",
-    "@types/node-fetch": "^2.5.7",
-    "@types/react": "^17.0.0",
-    "@types/react-dom": "^17.0.0",
-    "@types/swagger-ui-dist": "3.30.0",
-    "argparse": "^1.0.10",
-    "body-parser": "^1.19.0",
+    "@types/argparse": "^2.0.12",
+    "@types/benchmark": "^2.1.4",
+    "@types/compression": "1.7.4",
+    "@types/express": "^4.17.20",
+    "@types/node": "^16.18.60",
+    "@types/node-fetch": "^2.6.8",
+    "@types/swagger-ui-dist": "3.30.3",
+    "argparse": "^2.0.1",
+    "body-parser": "^1.20.2",
     "compression": "^1.7.4",
     "cors": "^2.8.5",
-    "express": "^4.17.1",
+    "express": "^4.18.2",
     "h264-mp4-encoder": "^1.0.12",
-    "immer": "^8.0.1",
-    "immutable": "^3.8.2",
-    "node-fetch": "^2.6.1",
-    "react": "^17.0.1",
-    "react-dom": "^17.0.1",
-    "rxjs": "^6.6.6",
-    "swagger-ui-dist": "^3.37.2",
-    "tslib": "^2.1.0",
-    "util.promisify": "^1.0.1",
-    "xhr2": "^0.2.0"
+    "immer": "^9.0.21",
+    "immutable": "^4.3.4",
+    "node-fetch": "^2.7.0",
+    "rxjs": "^7.8.1",
+    "swagger-ui-dist": "^5.9.1",
+    "tslib": "^2.6.2",
+    "util.promisify": "^1.1.2",
+    "xhr2": "^0.2.1"
+  },
+  "peerDependencies": {
+    "react": "^18.1.0 || ^17.0.2 || ^16.14.0",
+    "react-dom": "^18.1.0 || ^17.0.2 || ^16.14.0"
+  },
+  "optionalDependencies": {
+    "gl": "^6.0.2",
+    "jpeg-js": "^0.4.4",
+    "pngjs": "^6.0.0"
   }
 }

scripts/clean.js

@@ -0,0 +1,41 @@
+/**
+ * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Michal Malý <malym@ibt.cas.cz>
+ */
+
+const fs = require('fs');
+const path = require('path');
+
+function removeDir(dirPath) {
+    for (const ent of fs.readdirSync(dirPath)) {
+        const entryPath = path.join(dirPath, ent);
+        remove(entryPath);
+    }
+
+    fs.rmdirSync(dirPath);
+}
+
+function remove(entryPath) {
+    const st = fs.statSync(entryPath);
+    if (st.isDirectory())
+        removeDir(entryPath);
+    else
+        fs.unlinkSync(entryPath);
+}
+
+const toClean = [
+    path.resolve(__dirname, '../build'),
+    path.resolve(__dirname, '../lib'),
+    path.resolve(__dirname, '../tsconfig.tsbuildinfo'),
+];
+
+toClean.forEach(ph => {
+    if (fs.existsSync(ph)) {
+        try {
+            remove(ph);
+        } catch (err) {
+            console.warn(`Cleanup failed: ${err}`);
+        }
+    }
+});

scripts/deploy.js

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -14,6 +14,9 @@ const buildDir = path.resolve(__dirname, '../build/');
 const deployDir = path.resolve(buildDir, 'deploy/');
 const localPath = path.resolve(deployDir, 'molstar.github.io/');
 
+const analyticsTag = /<!-- __MOLSTAR_ANALYTICS__ -->/g;
+const analyticsCode = `<!-- Cloudflare Web Analytics --><script defer src='https://static.cloudflareinsights.com/beacon.min.js' data-cf-beacon='{"token": "c414cbae2d284ea995171a81e4a3e721"}'></script><!-- End Cloudflare Web Analytics --><iframe src="https://web3dsurvey.com/collector-iframe.html" style="width: 1px; height: 1px;"></iframe>`;
+
 function log(command, stdout, stderr) {
     if (command) {
         console.log('\n###', command);
@@ -22,11 +25,36 @@ function log(command, stdout, stderr) {
     }
 }
 
+function addAnalytics(path) {
+    const data = fs.readFileSync(path, 'utf8');
+    const result = data.replace(analyticsTag, analyticsCode);
+    fs.writeFileSync(path, result, 'utf8');
+}
+
 function copyViewer() {
     console.log('\n###', 'copy viewer files');
     const viewerBuildPath = path.resolve(buildDir, '../build/viewer/');
     const viewerDeployPath = path.resolve(localPath, 'viewer/');
     fse.copySync(viewerBuildPath, viewerDeployPath, { overwrite: true });
+    addAnalytics(path.resolve(viewerDeployPath, 'index.html'));
+}
+
+function copyDemos() {
+    console.log('\n###', 'copy demos files');
+    const lightingBuildPath = path.resolve(buildDir, '../build/examples/lighting/');
+    const lightingDeployPath = path.resolve(localPath, 'demos/lighting/');
+    fse.copySync(lightingBuildPath, lightingDeployPath, { overwrite: true });
+    addAnalytics(path.resolve(lightingDeployPath, 'index.html'));
+
+    const orbitalsBuildPath = path.resolve(buildDir, '../build/examples/alpha-orbitals/');
+    const orbitalsDeployPath = path.resolve(localPath, 'demos/alpha-orbitals/');
+    fse.copySync(orbitalsBuildPath, orbitalsDeployPath, { overwrite: true });
+    addAnalytics(path.resolve(orbitalsDeployPath, 'index.html'));
+}
+
+function copyFiles() {
+    copyViewer();
+    copyDemos();
 }
 
 if (!fs.existsSync(localPath)) {
@@ -42,9 +70,9 @@ if (!fs.existsSync(path.resolve(localPath, '.git/'))) {
         .outputHandler(log)
         .clone(remoteUrl, localPath)
         .fetch(['--all'])
-        .exec(copyViewer)
+        .exec(copyFiles)
         .add(['-A'])
-        .commit('updated viewer')
+        .commit('updated viewer & demos')
         .push();
 } else {
     console.log('\n###', 'update repository');
@@ -52,8 +80,8 @@ if (!fs.existsSync(path.resolve(localPath, '.git/'))) {
         .outputHandler(log)
         .fetch(['--all'])
         .reset(['--hard', 'origin/master'])
-        .exec(copyViewer)
+        .exec(copyFiles)
         .add(['-A'])
-        .commit('updated viewer')
+        .commit('updated viewer & demos')
         .push();
 }

src/apps/docking-viewer/index.html

@@ -19,19 +19,19 @@
         <div id="app"></div>
         <script type="text/javascript" src="./molstar.js"></script>
         <script type="text/javascript">
-            var viewer = new DockingViewer('app', [0x33DD22, 0x1133EE], true);
-
             function getParam(name, regex) {
                 var r = new RegExp(name + '=' + '(' + regex + ')[&]?', 'i');
                 return decodeURIComponent(((window.location.search || '').match(r) || [])[1] || '');
             }
-            var pdbqt = getParam('pdbqt', '[^&]+').trim();
-            var mol2 = getParam('mol2', '[^&]+').trim();
+            var pdbqt = getParam('pdbqt', '[^&]+').trim() || '../../examples/ace2.pdbqt';
+            var mol2 = getParam('mol2', '[^&]+').trim() || '../../examples/ace2-hit.mol2';
 
-            viewer.loadStructuresFromUrlsAndMerge([
-                { url: pdbqt, format: 'pdbqt' },
-                { url: mol2, format: 'mol2' }
-            ]);
+            DockingViewer.create('app', [0x33DD22, 0x1133EE], true).then(viewer => {
+                viewer.loadStructuresFromUrlsAndMerge([
+                    { url: pdbqt, format: 'pdbqt' },
+                    { url: mol2, format: 'mol2' }
+                ]);
+            });
         </script>
     </body>
 </html>

src/apps/docking-viewer/index.ts

@@ -8,7 +8,7 @@
 import { Structure } from '../../mol-model/structure';
 import { BuiltInTrajectoryFormat } from '../../mol-plugin-state/formats/trajectory';
 import { PluginStateObject as PSO, PluginStateTransform } from '../../mol-plugin-state/objects';
-import { createPlugin } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { PluginLayoutControlsDisplay } from '../../mol-plugin/layout';
 import { DefaultPluginUISpec, PluginUISpec } from '../../mol-plugin-ui/spec';
@@ -54,23 +54,26 @@ const DefaultViewerOptions = {
 };
 
 class Viewer {
-    plugin: PluginUIContext
+    constructor(public plugin: PluginUIContext) {
+    }
 
-    constructor(elementOrId: string | HTMLElement, colors = [Color(0x992211), Color(0xDDDDDD)], showButtons = true) {
-        const o = { ...DefaultViewerOptions, ...{
-            layoutIsExpanded: false,
-            layoutShowControls: false,
-            layoutShowRemoteState: false,
-            layoutShowSequence: true,
-            layoutShowLog: false,
-            layoutShowLeftPanel: true,
+    static async create(elementOrId: string | HTMLElement, colors = [Color(0x992211), Color(0xDDDDDD)], showButtons = true) {
+        const o = {
+            ...DefaultViewerOptions, ...{
+                layoutIsExpanded: false,
+                layoutShowControls: false,
+                layoutShowRemoteState: false,
+                layoutShowSequence: true,
+                layoutShowLog: false,
+                layoutShowLeftPanel: true,
 
-            viewportShowExpand: true,
-            viewportShowControls: false,
-            viewportShowSettings: false,
-            viewportShowSelectionMode: false,
-            viewportShowAnimation: false,
-        } };
+                viewportShowExpand: true,
+                viewportShowControls: false,
+                viewportShowSettings: false,
+                viewportShowSelectionMode: false,
+                viewportShowAnimation: false,
+            }
+        };
         const defaultSpec = DefaultPluginUISpec();
 
         const spec: PluginUISpec = {
@@ -125,29 +128,29 @@ class Viewer {
             ? document.getElementById(elementOrId)
             : elementOrId;
         if (!element) throw new Error(`Could not get element with id '${elementOrId}'`);
-        this.plugin = createPlugin(element, spec);
+        const plugin = await createPluginUI(element, spec);
 
-        (this.plugin.customState as any) = {
+        (plugin.customState as any) = {
             colorPalette: {
                 name: 'colors',
                 params: { list: { colors } }
             }
         };
 
-        this.plugin.behaviors.canvas3d.initialized.subscribe(v => {
-            if (v) {
-                PluginCommands.Canvas3D.SetSettings(this.plugin, { settings: {
-                    renderer: {
-                        ...this.plugin.canvas3d!.props.renderer,
-                        backgroundColor: ColorNames.white,
-                    },
-                    camera: {
-                        ...this.plugin.canvas3d!.props.camera,
-                        helper: { axes: { name: 'off', params: {} } }
-                    }
-                } });
+        PluginCommands.Canvas3D.SetSettings(plugin, {
+            settings: {
+                renderer: {
+                    ...plugin.canvas3d!.props.renderer,
+                    backgroundColor: ColorNames.white,
+                },
+                camera: {
+                    ...plugin.canvas3d!.props.camera,
+                    helper: { axes: { name: 'off', params: {} } }
+                }
             }
         });
+
+        return new Viewer(plugin);
     }
 
     async loadStructuresFromUrlsAndMerge(sources: { url: string, format: BuiltInTrajectoryFormat, isBinary?: boolean }[]) {
@@ -163,7 +166,7 @@ class Viewer {
             structures.push({ ref: structureProperties?.ref || structure.ref });
         }
 
-        // remove current structuresfrom hierarchy as they will be merged
+        // remove current structures from hierarchy as they will be merged
         // TODO only works with using loadStructuresFromUrlsAndMerge once
         //      need some more API metho to work with the hierarchy
         this.plugin.managers.structure.hierarchy.updateCurrent(this.plugin.managers.structure.hierarchy.current.structures, 'remove');

src/apps/docking-viewer/viewport.tsx

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -21,17 +21,18 @@ import { PluginContext } from '../../mol-plugin/context';
 import { MolScriptBuilder as MS } from '../../mol-script/language/builder';
 import { StateObjectRef } from '../../mol-state';
 import { Color } from '../../mol-util/color';
+import { Material } from '../../mol-util/material';
 
 function shinyStyle(plugin: PluginContext) {
     return PluginCommands.Canvas3D.SetSettings(plugin, { settings: {
         renderer: {
             ...plugin.canvas3d!.props.renderer,
-            style: { name: 'plastic', params: {} },
         },
         postprocessing: {
             ...plugin.canvas3d!.props.postprocessing,
             occlusion: { name: 'off', params: {} },
-            outline: { name: 'off', params: {} }
+            shadow: { name: 'off', params: {} },
+            outline: { name: 'off', params: {} },
         }
     } });
 }
@@ -40,20 +41,25 @@ function occlusionStyle(plugin: PluginContext) {
     return PluginCommands.Canvas3D.SetSettings(plugin, { settings: {
         renderer: {
             ...plugin.canvas3d!.props.renderer,
-            style: { name: 'flat', params: {} }
         },
         postprocessing: {
             ...plugin.canvas3d!.props.postprocessing,
             occlusion: { name: 'on', params: {
-                samples: 64,
-                radius: 8,
-                bias: 1.0,
-                blurKernelSize: 13
+                blurKernelSize: 15,
+                multiScale: { name: 'off', params: {} },
+                radius: 5,
+                bias: 0.8,
+                samples: 32,
+                resolutionScale: 1,
+                color: Color(0x000000),
             } },
             outline: { name: 'on', params: {
                 scale: 1.0,
-                threshold: 0.33
-            } }
+                threshold: 0.33,
+                color: Color(0x0000),
+                includeTransparent: true,
+            } },
+            shadow: { name: 'off', params: {} },
         }
     } });
 }
@@ -77,7 +83,7 @@ const PresetParams = {
     ...StructureRepresentationPresetProvider.CommonParams,
 };
 
-
+const CustomMaterial = Material({ roughness: 0.2, metalness: 0 });
 
 export const StructurePreset = StructureRepresentationPresetProvider({
     id: 'preset-structure',
@@ -94,8 +100,8 @@ export const StructurePreset = StructureRepresentationPresetProvider({
 
         const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params);
         const representations = {
-            ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, sizeFactor: 0.35 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }),
-            polymer: builder.buildRepresentation(update, components.polymer, { type: 'cartoon', typeParams: { ...typeParams }, color: 'chain-id', colorParams: { palette: (plugin.customState as any).colorPalette } }, { tag: 'polymer' }),
+            ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, material: CustomMaterial, sizeFactor: 0.35 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }),
+            polymer: builder.buildRepresentation(update, components.polymer, { type: 'cartoon', typeParams: { ...typeParams, material: CustomMaterial }, color: 'chain-id', colorParams: { palette: (plugin.customState as any).colorPalette } }, { tag: 'polymer' }),
         };
 
         await update.commit({ revertOnError: true });
@@ -121,8 +127,8 @@ export const IllustrativePreset = StructureRepresentationPresetProvider({
 
         const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params);
         const representations = {
-            ligand: builder.buildRepresentation(update, components.ligand, { type: 'spacefill', typeParams: { ...typeParams }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }),
-            polymer: builder.buildRepresentation(update, components.polymer, { type: 'spacefill', typeParams: { ...typeParams }, color: 'illustrative', colorParams: { palette: (plugin.customState as any).colorPalette } }, { tag: 'polymer' }),
+            ligand: builder.buildRepresentation(update, components.ligand, { type: 'spacefill', typeParams: { ...typeParams, ignoreLight: true }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }),
+            polymer: builder.buildRepresentation(update, components.polymer, { type: 'spacefill', typeParams: { ...typeParams, ignoreLight: true }, color: 'illustrative', colorParams: { palette: (plugin.customState as any).colorPalette } }, { tag: 'polymer' }),
         };
 
         await update.commit({ revertOnError: true });
@@ -149,8 +155,8 @@ const SurfacePreset = StructureRepresentationPresetProvider({
 
         const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params);
         const representations = {
-            ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, sizeFactor: 0.26 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }),
-            polymer: builder.buildRepresentation(update, components.polymer, { type: 'molecular-surface', typeParams: { ...typeParams, quality: 'custom', resolution: 0.5, doubleSided: true }, color: 'partial-charge' }, { tag: 'polymer' }),
+            ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, material: CustomMaterial, sizeFactor: 0.26 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }),
+            polymer: builder.buildRepresentation(update, components.polymer, { type: 'molecular-surface', typeParams: { ...typeParams, material: CustomMaterial, quality: 'custom', resolution: 0.5, doubleSided: true }, color: 'partial-charge' }, { tag: 'polymer' }),
         };
 
         await update.commit({ revertOnError: true });
@@ -177,8 +183,8 @@ const PocketPreset = StructureRepresentationPresetProvider({
 
         const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params);
         const representations = {
-            ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, sizeFactor: 0.26 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }),
-            surroundings: builder.buildRepresentation(update, components.surroundings, { type: 'molecular-surface', typeParams: { ...typeParams, includeParent: true, quality: 'custom', resolution: 0.2, doubleSided: true }, color: 'partial-charge' }, { tag: 'surroundings' }),
+            ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, material: CustomMaterial, sizeFactor: 0.26 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }),
+            surroundings: builder.buildRepresentation(update, components.surroundings, { type: 'molecular-surface', typeParams: { ...typeParams, material: CustomMaterial, includeParent: true, quality: 'custom', resolution: 0.2, doubleSided: true }, color: 'partial-charge' }, { tag: 'surroundings' }),
         };
 
         await update.commit({ revertOnError: true });
@@ -201,15 +207,15 @@ const InteractionsPreset = StructureRepresentationPresetProvider({
         const components = {
             ligand: await presetStaticComponent(plugin, structureCell, 'ligand'),
             surroundings: await plugin.builders.structure.tryCreateComponentFromSelection(structureCell, ligandSurroundings, `surroundings`),
-            interactions: await plugin.builders.structure.tryCreateComponentFromSelection(structureCell, ligandPlusSurroundings, `interactions`)
+            interactions: await presetStaticComponent(plugin, structureCell, 'ligand'),
         };
 
         const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params);
         const representations = {
-            ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, sizeFactor: 0.3 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }),
-            ballAndStick: builder.buildRepresentation(update, components.surroundings, { type: 'ball-and-stick', typeParams: { ...typeParams, sizeFactor: 0.1, sizeAspectRatio: 1 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ball-and-stick' }),
-            interactions: builder.buildRepresentation(update, components.interactions, { type: InteractionsRepresentationProvider, typeParams: { ...typeParams }, color: InteractionTypeColorThemeProvider }, { tag: 'interactions' }),
-            label: builder.buildRepresentation(update, components.surroundings, { type: 'label', typeParams: { ...typeParams, background: false, borderWidth: 0.1 }, color: 'uniform', colorParams: { value: Color(0x000000) } }, { tag: 'label' }),
+            ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, material: CustomMaterial, sizeFactor: 0.3 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ligand' }),
+            ballAndStick: builder.buildRepresentation(update, components.surroundings, { type: 'ball-and-stick', typeParams: { ...typeParams, material: CustomMaterial, sizeFactor: 0.1, sizeAspectRatio: 1 }, color: 'element-symbol', colorParams: { carbonColor: { name: 'element-symbol', params: {} } } }, { tag: 'ball-and-stick' }),
+            interactions: builder.buildRepresentation(update, components.interactions, { type: InteractionsRepresentationProvider, typeParams: { ...typeParams, material: CustomMaterial, includeParent: true, parentDisplay: 'between' }, color: InteractionTypeColorThemeProvider }, { tag: 'interactions' }),
+            label: builder.buildRepresentation(update, components.surroundings, { type: 'label', typeParams: { ...typeParams, material: CustomMaterial, background: false, borderWidth: 0.1 }, color: 'uniform', colorParams: { value: Color(0x000000) } }, { tag: 'label' }),
         };
 
         await update.commit({ revertOnError: true });
@@ -230,7 +236,7 @@ export class ViewportComponent extends PluginUIComponent {
 
     set = async (preset: StructureRepresentationPresetProvider) => {
         await this._set(this.plugin.managers.structure.hierarchy.selection.structures, preset);
-    }
+    };
 
     structurePreset = () => this.set(StructurePreset);
     illustrativePreset = () => this.set(IllustrativePreset);
@@ -238,7 +244,7 @@ export class ViewportComponent extends PluginUIComponent {
     pocketPreset = () => this.set(PocketPreset);
     interactionsPreset = () => this.set(InteractionsPreset);
 
-    get showButtons () {
+    get showButtons() {
         return this.plugin.config.get(ShowButtons);
     }
 

src/apps/viewer/app.ts

@@ -0,0 +1,531 @@
+/**
+ * Copyright (c) 2018-2023 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>
+ */
+
+import { ANVILMembraneOrientation } from '../../extensions/anvil/behavior';
+import { CellPack } from '../../extensions/cellpack';
+import { DnatcoNtCs } from '../../extensions/dnatco';
+import { G3DFormat, G3dProvider } from '../../extensions/g3d/format';
+import { Volseg, VolsegVolumeServerConfig } from '../../extensions/volumes-and-segmentations';
+import { GeometryExport } from '../../extensions/geo-export';
+import { MAQualityAssessment } from '../../extensions/model-archive/quality-assessment/behavior';
+import { QualityAssessmentPLDDTPreset, QualityAssessmentQmeanPreset } from '../../extensions/model-archive/quality-assessment/behavior';
+import { QualityAssessment } from '../../extensions/model-archive/quality-assessment/prop';
+import { ModelExport } from '../../extensions/model-export';
+import { Mp4Export } from '../../extensions/mp4-export';
+import { PDBeStructureQualityReport } from '../../extensions/pdbe';
+import { RCSBAssemblySymmetry, RCSBValidationReport } from '../../extensions/rcsb';
+import { ZenodoImport } from '../../extensions/zenodo';
+import { Volume } from '../../mol-model/volume';
+import { DownloadStructure, PdbDownloadProvider } from '../../mol-plugin-state/actions/structure';
+import { DownloadDensity } from '../../mol-plugin-state/actions/volume';
+import { PresetTrajectoryHierarchy } from '../../mol-plugin-state/builder/structure/hierarchy-preset';
+import { PresetStructureRepresentations, StructureRepresentationPresetProvider } from '../../mol-plugin-state/builder/structure/representation-preset';
+import { DataFormatProvider } from '../../mol-plugin-state/formats/provider';
+import { BuiltInTopologyFormat } from '../../mol-plugin-state/formats/topology';
+import { BuiltInCoordinatesFormat } from '../../mol-plugin-state/formats/coordinates';
+import { BuiltInTrajectoryFormat } from '../../mol-plugin-state/formats/trajectory';
+import { BuildInVolumeFormat } from '../../mol-plugin-state/formats/volume';
+import { createVolumeRepresentationParams } from '../../mol-plugin-state/helpers/volume-representation-params';
+import { PluginStateObject } from '../../mol-plugin-state/objects';
+import { StateTransforms } from '../../mol-plugin-state/transforms';
+import { TrajectoryFromModelAndCoordinates } from '../../mol-plugin-state/transforms/model';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
+import { PluginUIContext } from '../../mol-plugin-ui/context';
+import { DefaultPluginUISpec, PluginUISpec } from '../../mol-plugin-ui/spec';
+import { PluginCommands } from '../../mol-plugin/commands';
+import { PluginConfig } from '../../mol-plugin/config';
+import { PluginLayoutControlsDisplay } from '../../mol-plugin/layout';
+import { PluginSpec } from '../../mol-plugin/spec';
+import { PluginState } from '../../mol-plugin/state';
+import { StateObjectRef, StateObjectSelector } from '../../mol-state';
+import { Asset } from '../../mol-util/assets';
+import { Color } from '../../mol-util/color';
+import '../../mol-util/polyfill';
+import { ObjectKeys } from '../../mol-util/type-helpers';
+import { SaccharideCompIdMapType } from '../../mol-model/structure/structure/carbohydrates/constants';
+import { Backgrounds } from '../../extensions/backgrounds';
+import { SbNcbrPartialCharges, SbNcbrPartialChargesPreset, SbNcbrPartialChargesPropertyProvider } from '../../extensions/sb-ncbr';
+import { wwPDBStructConnExtensionFunctions } from '../../extensions/wwpdb/struct-conn';
+import { wwPDBChemicalComponentDictionary } from '../../extensions/wwpdb/ccd/behavior';
+import { RCSBAssemblySymmetryConfig } from '../../extensions/rcsb/assembly-symmetry/behavior';
+
+export { PLUGIN_VERSION as version } from '../../mol-plugin/version';
+export { setDebugMode, setProductionMode, setTimingMode, consoleStats } from '../../mol-util/debug';
+
+const CustomFormats = [
+    ['g3d', G3dProvider] as const
+];
+
+export const ExtensionMap = {
+    'volseg': PluginSpec.Behavior(Volseg),
+    'backgrounds': PluginSpec.Behavior(Backgrounds),
+    'cellpack': PluginSpec.Behavior(CellPack),
+    'dnatco-ntcs': PluginSpec.Behavior(DnatcoNtCs),
+    'pdbe-structure-quality-report': PluginSpec.Behavior(PDBeStructureQualityReport),
+    'rcsb-assembly-symmetry': PluginSpec.Behavior(RCSBAssemblySymmetry),
+    'rcsb-validation-report': PluginSpec.Behavior(RCSBValidationReport),
+    'anvil-membrane-orientation': PluginSpec.Behavior(ANVILMembraneOrientation),
+    'g3d': PluginSpec.Behavior(G3DFormat),
+    'model-export': PluginSpec.Behavior(ModelExport),
+    'mp4-export': PluginSpec.Behavior(Mp4Export),
+    'geo-export': PluginSpec.Behavior(GeometryExport),
+    'ma-quality-assessment': PluginSpec.Behavior(MAQualityAssessment),
+    'zenodo-import': PluginSpec.Behavior(ZenodoImport),
+    'sb-ncbr-partial-charges': PluginSpec.Behavior(SbNcbrPartialCharges),
+    'wwpdb-chemical-component-dictionary': PluginSpec.Behavior(wwPDBChemicalComponentDictionary),
+};
+
+const DefaultViewerOptions = {
+    customFormats: CustomFormats as [string, DataFormatProvider][],
+    extensions: ObjectKeys(ExtensionMap),
+    disabledExtensions: [] as string[],
+    layoutIsExpanded: true,
+    layoutShowControls: true,
+    layoutShowRemoteState: true,
+    layoutControlsDisplay: 'reactive' as PluginLayoutControlsDisplay,
+    layoutShowSequence: true,
+    layoutShowLog: true,
+    layoutShowLeftPanel: true,
+    collapseLeftPanel: false,
+    collapseRightPanel: false,
+    disableAntialiasing: PluginConfig.General.DisableAntialiasing.defaultValue,
+    pixelScale: PluginConfig.General.PixelScale.defaultValue,
+    pickScale: PluginConfig.General.PickScale.defaultValue,
+    pickPadding: PluginConfig.General.PickPadding.defaultValue,
+    enableWboit: PluginConfig.General.EnableWboit.defaultValue,
+    enableDpoit: PluginConfig.General.EnableDpoit.defaultValue,
+    preferWebgl1: PluginConfig.General.PreferWebGl1.defaultValue,
+    allowMajorPerformanceCaveat: PluginConfig.General.AllowMajorPerformanceCaveat.defaultValue,
+    powerPreference: PluginConfig.General.PowerPreference.defaultValue,
+
+    viewportShowExpand: PluginConfig.Viewport.ShowExpand.defaultValue,
+    viewportShowControls: PluginConfig.Viewport.ShowControls.defaultValue,
+    viewportShowSettings: PluginConfig.Viewport.ShowSettings.defaultValue,
+    viewportShowSelectionMode: PluginConfig.Viewport.ShowSelectionMode.defaultValue,
+    viewportShowAnimation: PluginConfig.Viewport.ShowAnimation.defaultValue,
+    viewportShowTrajectoryControls: PluginConfig.Viewport.ShowTrajectoryControls.defaultValue,
+    pluginStateServer: PluginConfig.State.DefaultServer.defaultValue,
+    volumeStreamingServer: PluginConfig.VolumeStreaming.DefaultServer.defaultValue,
+    volumeStreamingDisabled: !PluginConfig.VolumeStreaming.Enabled.defaultValue,
+    pdbProvider: PluginConfig.Download.DefaultPdbProvider.defaultValue,
+    emdbProvider: PluginConfig.Download.DefaultEmdbProvider.defaultValue,
+    saccharideCompIdMapType: 'default' as SaccharideCompIdMapType,
+    volumesAndSegmentationsDefaultServer: VolsegVolumeServerConfig.DefaultServer.defaultValue,
+    rcsbAssemblySymmetryDefaultServerType: RCSBAssemblySymmetryConfig.DefaultServerType.defaultValue,
+    rcsbAssemblySymmetryDefaultServerUrl: RCSBAssemblySymmetryConfig.DefaultServerUrl.defaultValue,
+    rcsbAssemblySymmetryApplyColors: RCSBAssemblySymmetryConfig.ApplyColors.defaultValue,
+};
+type ViewerOptions = typeof DefaultViewerOptions;
+
+export class Viewer {
+    constructor(public plugin: PluginUIContext) {
+    }
+
+    static async create(elementOrId: string | HTMLElement, options: Partial<ViewerOptions> = {}) {
+        const definedOptions = {} as any;
+        // filter for defined properies only so the default values
+        // are property applied
+        for (const p of Object.keys(options) as (keyof ViewerOptions)[]) {
+            if (options[p] !== void 0) definedOptions[p] = options[p];
+        }
+
+        const o: ViewerOptions = { ...DefaultViewerOptions, ...definedOptions };
+        const defaultSpec = DefaultPluginUISpec();
+
+        const disabledExtension = new Set(o.disabledExtensions ?? []);
+
+        const spec: PluginUISpec = {
+            actions: defaultSpec.actions,
+            behaviors: [
+                ...defaultSpec.behaviors,
+                ...o.extensions.filter(e => !disabledExtension.has(e)).map(e => ExtensionMap[e]),
+            ],
+            animations: [...defaultSpec.animations || []],
+            customParamEditors: defaultSpec.customParamEditors,
+            customFormats: o?.customFormats,
+            layout: {
+                initial: {
+                    isExpanded: o.layoutIsExpanded,
+                    showControls: o.layoutShowControls,
+                    controlsDisplay: o.layoutControlsDisplay,
+                    regionState: {
+                        bottom: 'full',
+                        left: o.collapseLeftPanel ? 'collapsed' : 'full',
+                        right: o.collapseRightPanel ? 'hidden' : 'full',
+                        top: 'full',
+                    }
+                },
+            },
+            components: {
+                ...defaultSpec.components,
+                controls: {
+                    ...defaultSpec.components?.controls,
+                    top: o.layoutShowSequence ? undefined : 'none',
+                    bottom: o.layoutShowLog ? undefined : 'none',
+                    left: o.layoutShowLeftPanel ? undefined : 'none',
+                },
+                remoteState: o.layoutShowRemoteState ? 'default' : 'none',
+            },
+            config: [
+                [PluginConfig.General.DisableAntialiasing, o.disableAntialiasing],
+                [PluginConfig.General.PixelScale, o.pixelScale],
+                [PluginConfig.General.PickScale, o.pickScale],
+                [PluginConfig.General.PickPadding, o.pickPadding],
+                [PluginConfig.General.EnableWboit, o.enableWboit],
+                [PluginConfig.General.EnableDpoit, o.enableDpoit],
+                [PluginConfig.General.PreferWebGl1, o.preferWebgl1],
+                [PluginConfig.General.AllowMajorPerformanceCaveat, o.allowMajorPerformanceCaveat],
+                [PluginConfig.General.PowerPreference, o.powerPreference],
+                [PluginConfig.Viewport.ShowExpand, o.viewportShowExpand],
+                [PluginConfig.Viewport.ShowControls, o.viewportShowControls],
+                [PluginConfig.Viewport.ShowSettings, o.viewportShowSettings],
+                [PluginConfig.Viewport.ShowSelectionMode, o.viewportShowSelectionMode],
+                [PluginConfig.Viewport.ShowAnimation, o.viewportShowAnimation],
+                [PluginConfig.Viewport.ShowTrajectoryControls, o.viewportShowTrajectoryControls],
+                [PluginConfig.State.DefaultServer, o.pluginStateServer],
+                [PluginConfig.State.CurrentServer, o.pluginStateServer],
+                [PluginConfig.VolumeStreaming.DefaultServer, o.volumeStreamingServer],
+                [PluginConfig.VolumeStreaming.Enabled, !o.volumeStreamingDisabled],
+                [PluginConfig.Download.DefaultPdbProvider, o.pdbProvider],
+                [PluginConfig.Download.DefaultEmdbProvider, o.emdbProvider],
+                [PluginConfig.Structure.DefaultRepresentationPreset, ViewerAutoPreset.id],
+                [PluginConfig.Structure.SaccharideCompIdMapType, o.saccharideCompIdMapType],
+                [VolsegVolumeServerConfig.DefaultServer, o.volumesAndSegmentationsDefaultServer],
+                [RCSBAssemblySymmetryConfig.DefaultServerType, o.rcsbAssemblySymmetryDefaultServerType],
+                [RCSBAssemblySymmetryConfig.DefaultServerUrl, o.rcsbAssemblySymmetryDefaultServerUrl],
+                [RCSBAssemblySymmetryConfig.ApplyColors, o.rcsbAssemblySymmetryApplyColors],
+            ]
+        };
+
+        const element = typeof elementOrId === 'string'
+            ? document.getElementById(elementOrId)
+            : elementOrId;
+        if (!element) throw new Error(`Could not get element with id '${elementOrId}'`);
+        const plugin = await createPluginUI(element, spec, {
+            onBeforeUIRender: plugin => {
+                // the preset needs to be added before the UI renders otherwise
+                // "Download Structure" wont be able to pick it up
+                plugin.builders.structure.representation.registerPreset(ViewerAutoPreset);
+            }
+        });
+        return new Viewer(plugin);
+    }
+
+    setRemoteSnapshot(id: string) {
+        const url = `${this.plugin.config.get(PluginConfig.State.CurrentServer)}/get/${id}`;
+        return PluginCommands.State.Snapshots.Fetch(this.plugin, { url });
+    }
+
+    loadSnapshotFromUrl(url: string, type: PluginState.SnapshotType) {
+        return PluginCommands.State.Snapshots.OpenUrl(this.plugin, { url, type });
+    }
+
+    loadStructureFromUrl(url: string, format: BuiltInTrajectoryFormat = 'mmcif', isBinary = false, options?: LoadStructureOptions & { label?: string }) {
+        const params = DownloadStructure.createDefaultParams(this.plugin.state.data.root.obj!, this.plugin);
+        return this.plugin.runTask(this.plugin.state.data.applyAction(DownloadStructure, {
+            source: {
+                name: 'url',
+                params: {
+                    url: Asset.Url(url),
+                    format: format as any,
+                    isBinary,
+                    label: options?.label,
+                    options: { ...params.source.params.options, representationParams: options?.representationParams as any },
+                }
+            }
+        }));
+    }
+
+    async loadAllModelsOrAssemblyFromUrl(url: string, format: BuiltInTrajectoryFormat = 'mmcif', isBinary = false, options?: LoadStructureOptions) {
+        const plugin = this.plugin;
+
+        const data = await plugin.builders.data.download({ url, isBinary }, { state: { isGhost: true } });
+        const trajectory = await plugin.builders.structure.parseTrajectory(data, format);
+
+        await this.plugin.builders.structure.hierarchy.applyPreset(trajectory, 'all-models', { useDefaultIfSingleModel: true, representationPresetParams: options?.representationParams });
+    }
+
+    async loadStructureFromData(data: string | number[], format: BuiltInTrajectoryFormat, options?: { dataLabel?: string }) {
+        const _data = await this.plugin.builders.data.rawData({ data, label: options?.dataLabel });
+        const trajectory = await this.plugin.builders.structure.parseTrajectory(_data, format);
+        await this.plugin.builders.structure.hierarchy.applyPreset(trajectory, 'default');
+    }
+
+    loadPdb(pdb: string, options?: LoadStructureOptions) {
+        const params = DownloadStructure.createDefaultParams(this.plugin.state.data.root.obj!, this.plugin);
+        const provider = this.plugin.config.get(PluginConfig.Download.DefaultPdbProvider)!;
+        return this.plugin.runTask(this.plugin.state.data.applyAction(DownloadStructure, {
+            source: {
+                name: 'pdb' as const,
+                params: {
+                    provider: {
+                        id: pdb,
+                        server: {
+                            name: provider,
+                            params: PdbDownloadProvider[provider].defaultValue as any
+                        }
+                    },
+                    options: { ...params.source.params.options, representationParams: options?.representationParams as any },
+                }
+            }
+        }));
+    }
+
+    loadPdbDev(pdbDev: string) {
+        const params = DownloadStructure.createDefaultParams(this.plugin.state.data.root.obj!, this.plugin);
+        return this.plugin.runTask(this.plugin.state.data.applyAction(DownloadStructure, {
+            source: {
+                name: 'pdb-dev' as const,
+                params: {
+                    provider: {
+                        id: pdbDev,
+                        encoding: 'bcif',
+                    },
+                    options: params.source.params.options,
+                }
+            }
+        }));
+    }
+
+    loadEmdb(emdb: string, options?: { detail?: number }) {
+        const provider = this.plugin.config.get(PluginConfig.Download.DefaultEmdbProvider)!;
+        return this.plugin.runTask(this.plugin.state.data.applyAction(DownloadDensity, {
+            source: {
+                name: 'pdb-emd-ds' as const,
+                params: {
+                    provider: {
+                        id: emdb,
+                        server: provider,
+                    },
+                    detail: options?.detail ?? 3,
+                }
+            }
+        }));
+    }
+
+    loadAlphaFoldDb(afdb: string) {
+        const params = DownloadStructure.createDefaultParams(this.plugin.state.data.root.obj!, this.plugin);
+        return this.plugin.runTask(this.plugin.state.data.applyAction(DownloadStructure, {
+            source: {
+                name: 'alphafolddb' as const,
+                params: {
+                    id: afdb,
+                    options: {
+                        ...params.source.params.options,
+                        representation: 'preset-structure-representation-ma-quality-assessment-plddt'
+                    },
+                }
+            }
+        }));
+    }
+
+    loadModelArchive(id: string) {
+        const params = DownloadStructure.createDefaultParams(this.plugin.state.data.root.obj!, this.plugin);
+        return this.plugin.runTask(this.plugin.state.data.applyAction(DownloadStructure, {
+            source: {
+                name: 'modelarchive' as const,
+                params: {
+                    id,
+                    options: params.source.params.options,
+                }
+            }
+        }));
+    }
+
+    /**
+     * @example Load X-ray density from volume server
+        viewer.loadVolumeFromUrl({
+            url: 'https://www.ebi.ac.uk/pdbe/densities/x-ray/1tqn/cell?detail=3',
+            format: 'dscif',
+            isBinary: true
+        }, [{
+            type: 'relative',
+            value: 1.5,
+            color: 0x3362B2
+        }, {
+            type: 'relative',
+            value: 3,
+            color: 0x33BB33,
+            volumeIndex: 1
+        }, {
+            type: 'relative',
+            value: -3,
+            color: 0xBB3333,
+            volumeIndex: 1
+        }], {
+            entryId: ['2FO-FC', 'FO-FC'],
+            isLazy: true
+        });
+     * *********************
+     * @example Load EM density from volume server
+        viewer.loadVolumeFromUrl({
+            url: 'https://maps.rcsb.org/em/emd-30210/cell?detail=6',
+            format: 'dscif',
+            isBinary: true
+        }, [{
+            type: 'relative',
+            value: 1,
+            color: 0x3377aa
+        }], {
+            entryId: 'EMD-30210',
+            isLazy: true
+        });
+     */
+    async loadVolumeFromUrl({ url, format, isBinary }: { url: string, format: BuildInVolumeFormat, isBinary: boolean }, isovalues: VolumeIsovalueInfo[], options?: { entryId?: string | string[], isLazy?: boolean }) {
+        const plugin = this.plugin;
+
+        if (!plugin.dataFormats.get(format)) {
+            throw new Error(`Unknown density format: ${format}`);
+        }
+
+        if (options?.isLazy) {
+            const update = this.plugin.build();
+            update.toRoot().apply(StateTransforms.Data.LazyVolume, {
+                url,
+                format,
+                entryId: options?.entryId,
+                isBinary,
+                isovalues: isovalues.map(v => ({ alpha: 1, volumeIndex: 0, ...v }))
+            });
+            return update.commit();
+        }
+
+        return plugin.dataTransaction(async () => {
+            const data = await plugin.builders.data.download({ url, isBinary }, { state: { isGhost: true } });
+
+            const parsed = await plugin.dataFormats.get(format)!.parse(plugin, data, { entryId: options?.entryId });
+            const firstVolume = (parsed.volume || parsed.volumes[0]) as StateObjectSelector<PluginStateObject.Volume.Data>;
+            if (!firstVolume?.isOk) throw new Error('Failed to parse any volume.');
+
+            const repr = plugin.build();
+            for (const iso of isovalues) {
+                const volume: StateObjectSelector<PluginStateObject.Volume.Data> = parsed.volumes?.[iso.volumeIndex ?? 0] ?? parsed.volume;
+                const volumeData = volume.cell!.obj!.data;
+                repr
+                    .to(volume)
+                    .apply(StateTransforms.Representation.VolumeRepresentation3D, createVolumeRepresentationParams(this.plugin, firstVolume.data!, {
+                        type: 'isosurface',
+                        typeParams: { alpha: iso.alpha ?? 1, isoValue: Volume.adjustedIsoValue(volumeData, iso.value, iso.type) },
+                        color: 'uniform',
+                        colorParams: { value: iso.color }
+                    }));
+            }
+
+            await repr.commit();
+        });
+    }
+
+    /**
+     * @example
+     *  viewer.loadTrajectory({
+     *      model: { kind: 'model-url', url: 'villin.gro', format: 'gro' },
+     *      coordinates: { kind: 'coordinates-url', url: 'villin.xtc', format: 'xtc', isBinary: true },
+     *      preset: 'all-models' // or 'default'
+     *  });
+     */
+    async loadTrajectory(params: LoadTrajectoryParams) {
+        const plugin = this.plugin;
+
+        let model: StateObjectSelector;
+
+        if (params.model.kind === 'model-data' || params.model.kind === 'model-url') {
+            const data = params.model.kind === 'model-data'
+                ? await plugin.builders.data.rawData({ data: params.model.data, label: params.modelLabel })
+                : await plugin.builders.data.download({ url: params.model.url, isBinary: params.model.isBinary, label: params.modelLabel });
+
+            const trajectory = await plugin.builders.structure.parseTrajectory(data, params.model.format ?? 'mmcif');
+            model = await plugin.builders.structure.createModel(trajectory);
+        } else {
+            const data = params.model.kind === 'topology-data'
+                ? await plugin.builders.data.rawData({ data: params.model.data, label: params.modelLabel })
+                : await plugin.builders.data.download({ url: params.model.url, isBinary: params.model.isBinary, label: params.modelLabel });
+
+            const provider = plugin.dataFormats.get(params.model.format);
+            model = await provider!.parse(plugin, data);
+        }
+
+        const data = params.coordinates.kind === 'coordinates-data'
+            ? await plugin.builders.data.rawData({ data: params.coordinates.data, label: params.coordinatesLabel })
+            : await plugin.builders.data.download({ url: params.coordinates.url, isBinary: params.coordinates.isBinary, label: params.coordinatesLabel });
+
+        const provider = plugin.dataFormats.get(params.coordinates.format);
+        const coords = await provider!.parse(plugin, data);
+
+        const trajectory = await plugin.build().toRoot()
+            .apply(TrajectoryFromModelAndCoordinates, {
+                modelRef: model.ref,
+                coordinatesRef: coords.ref
+            }, { dependsOn: [model.ref, coords.ref] })
+            .commit();
+
+        const preset = await plugin.builders.structure.hierarchy.applyPreset(trajectory, params.preset ?? 'default');
+
+        return { model, coords, preset };
+    }
+
+    handleResize() {
+        this.plugin.layout.events.updated.next(void 0);
+    }
+}
+
+export interface LoadStructureOptions {
+    representationParams?: StructureRepresentationPresetProvider.CommonParams
+}
+
+export interface VolumeIsovalueInfo {
+    type: 'absolute' | 'relative',
+    value: number,
+    color: Color,
+    alpha?: number,
+    volumeIndex?: number
+}
+
+export interface LoadTrajectoryParams {
+    model: { kind: 'model-url', url: string, format?: BuiltInTrajectoryFormat /* mmcif */, isBinary?: boolean }
+    | { kind: 'model-data', data: string | number[] | ArrayBuffer | Uint8Array, format?: BuiltInTrajectoryFormat /* mmcif */ }
+    | { kind: 'topology-url', url: string, format: BuiltInTopologyFormat, isBinary?: boolean }
+    | { kind: 'topology-data', data: string | number[] | ArrayBuffer | Uint8Array, format: BuiltInTopologyFormat },
+    modelLabel?: string,
+    coordinates: { kind: 'coordinates-url', url: string, format: BuiltInCoordinatesFormat, isBinary?: boolean }
+    | { kind: 'coordinates-data', data: string | number[] | ArrayBuffer | Uint8Array, format: BuiltInCoordinatesFormat },
+    coordinatesLabel?: string,
+    preset?: keyof PresetTrajectoryHierarchy
+}
+
+export const ViewerAutoPreset = StructureRepresentationPresetProvider({
+    id: 'preset-structure-representation-viewer-auto',
+    display: {
+        name: 'Automatic (w/ Annotation)', group: 'Annotation',
+        description: 'Show standard automatic representation but colored by quality assessment (if available in the model).'
+    },
+    isApplicable(a) {
+        return (
+            !!a.data.models.some(m => QualityAssessment.isApplicable(m, 'pLDDT')) ||
+            !!a.data.models.some(m => QualityAssessment.isApplicable(m, 'qmean'))
+        );
+    },
+    params: () => StructureRepresentationPresetProvider.CommonParams,
+    async apply(ref, params, plugin) {
+        const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref);
+        const structure = structureCell?.obj?.data;
+        if (!structureCell || !structure) return {};
+
+        if (!!structure.models.some(m => QualityAssessment.isApplicable(m, 'pLDDT'))) {
+            return await QualityAssessmentPLDDTPreset.apply(ref, params, plugin);
+        } else if (!!structure.models.some(m => QualityAssessment.isApplicable(m, 'qmean'))) {
+            return await QualityAssessmentQmeanPreset.apply(ref, params, plugin);
+        } else if (!!structure.models.some(m => SbNcbrPartialChargesPropertyProvider.isApplicable(m))) {
+            return await SbNcbrPartialChargesPreset.apply(ref, params, plugin);
+        } else {
+            return await PresetStructureRepresentations.auto.apply(ref, params, plugin);
+        }
+    }
+});
+
+export const PluginExtensions = {
+    wwPDBStructConn: wwPDBStructConnExtensionFunctions,
+};

src/apps/viewer/embedded.html

@@ -20,7 +20,7 @@
         <div id="app"></div>
         <script type="text/javascript" src="./molstar.js"></script>
         <script type="text/javascript">
-            var viewer = new molstar.Viewer('app', {
+            molstar.Viewer.create('app', {
                 layoutIsExpanded: true,
                 layoutShowControls: false,
                 layoutShowRemoteState: false,
@@ -34,11 +34,20 @@
 
                 pdbProvider: 'rcsb',
                 emdbProvider: 'rcsb',
+            }).then(viewer => {
+                viewer.loadPdb('7bv2');
+                viewer.loadEmdb('EMD-30210', { detail: 6 });
+                // viewer.loadAllModelsOrAssemblyFromUrl('https://cs.litemol.org/5ire/full', 'mmcif', false, { representationParams: { theme: { globalName: 'operator-name' } } })
+                // viewer.loadStructureFromUrl('my url', 'pdb', false, {
+                //     representationParams: {
+                //         theme: {
+                //             globalName: 'uniform',
+                //             globalColorParams: { value: 0xff0000 }
+                //         }
+                //     },
+                //     label: 'my structure'
+                // });
             });
-            viewer.loadPdb('7bv2');
-            viewer.loadEmdb('EMD-30210', { detail: 6 });
-
-            // viewer.loadAllModelsOrAssemblyFromUrl('https://cs.litemol.org/5ire/full', 'mmcif', false, { representationParams: { theme: { globalName: 'operator-name' } } })
         </script>
     </body>
 </html>

src/apps/viewer/index.html

@@ -46,40 +46,74 @@
             }
 
             var debugMode = getParam('debug-mode', '[^&]+').trim() === '1';
-            if (debugMode) molstar.setDebugMode(debugMode, debugMode);
+            if (debugMode) molstar.setDebugMode(debugMode);
+
+            var timingMode = getParam('timing-mode', '[^&]+').trim() === '1';
+            if (timingMode) molstar.setTimingMode(timingMode);
 
             var hideControls = getParam('hide-controls', '[^&]+').trim() === '1';
             var collapseLeftPanel = getParam('collapse-left-panel', '[^&]+').trim() === '1';
             var pdbProvider = getParam('pdb-provider', '[^&]+').trim().toLowerCase();
             var emdbProvider = getParam('emdb-provider', '[^&]+').trim().toLowerCase();
-            var viewer = new molstar.Viewer('app', {
+            var mapProvider = getParam('map-provider', '[^&]+').trim().toLowerCase();
+            var pixelScale = getParam('pixel-scale', '[^&]+').trim();
+            var pickScale = getParam('pick-scale', '[^&]+').trim();
+            var pickPadding = getParam('pick-padding', '[^&]+').trim();
+            var disableWboit = getParam('disable-wboit', '[^&]+').trim() === '1';
+            var enableDpoit = getParam('enable-dpoit', '[^&]+').trim() === '1';
+            var preferWebgl1 = getParam('prefer-webgl1', '[^&]+').trim() === '1' || void 0;
+            var allowMajorPerformanceCaveat = getParam('allow-major-performance-caveat', '[^&]+').trim() === '1';
+            var powerPreference = getParam('power-preference', '[^&]+').trim().toLowerCase();
+
+            // console.log('Available extensions: ', Object.keys(molstar.ExtensionMap));
+
+            molstar.Viewer.create('app', {
+                disabledExtensions: [], // anything from Object.keys(molstar.ExtensionMap)
                 layoutShowControls: !hideControls,
                 viewportShowExpand: false,
                 collapseLeftPanel: collapseLeftPanel,
                 pdbProvider: pdbProvider || 'pdbe',
                 emdbProvider: emdbProvider || 'pdbe',
+                volumeStreamingServer: (mapProvider || 'pdbe') === 'rcsb'
+                    ? 'https://maps.rcsb.org'
+                    : 'https://www.ebi.ac.uk/pdbe/densities',
+                pixelScale: parseFloat(pixelScale) || 1,
+                pickScale: parseFloat(pickScale) || 0.25,
+                pickPadding: isNaN(parseFloat(pickPadding)) ? 1 : parseFloat(pickPadding),
+                enableWboit: (disableWboit || enableDpoit) ? false : void 0, // use default value if disable-wboit is not set
+                enableDpoit: enableDpoit ? true : void 0,
+                preferWebgl1: preferWebgl1,
+                allowMajorPerformanceCaveat: allowMajorPerformanceCaveat,
+                powerPreference: powerPreference || 'high-performance',
+            }).then(viewer => {
+                var snapshotId = getParam('snapshot-id', '[^&]+').trim();
+                if (snapshotId) viewer.setRemoteSnapshot(snapshotId);
+
+                var snapshotUrl = getParam('snapshot-url', '[^&]+').trim();
+                var snapshotUrlType = getParam('snapshot-url-type', '[^&]+').toLowerCase().trim() || 'molj';
+                if (snapshotUrl && snapshotUrlType) viewer.loadSnapshotFromUrl(snapshotUrl, snapshotUrlType);
+
+                var structureUrl = getParam('structure-url', '[^&]+').trim();
+                var structureUrlFormat = getParam('structure-url-format', '[a-z]+').toLowerCase().trim();
+                var structureUrlIsBinary = getParam('structure-url-is-binary', '[^&]+').trim() === '1';
+                if (structureUrl) viewer.loadStructureFromUrl(structureUrl, structureUrlFormat, structureUrlIsBinary);
+
+                var pdb = getParam('pdb', '[^&]+').trim();
+                if (pdb) viewer.loadPdb(pdb);
+
+                var pdbDev = getParam('pdb-dev', '[^&]+').trim();
+                if (pdbDev) viewer.loadPdbDev(pdbDev);
+
+                var emdb = getParam('emdb', '[^&]+').trim();
+                if (emdb) viewer.loadEmdb(emdb);
+
+                var afdb = getParam('afdb', '[^&]+').trim();
+                if (afdb) viewer.loadAlphaFoldDb(afdb);
+
+                var modelArchive = getParam('model-archive', '[^&]+').trim();
+                if (modelArchive) viewer.loadModelArchive(modelArchive);
             });
-
-            var snapshotId = getParam('snapshot-id', '[^&]+').trim();
-            if (snapshotId) viewer.setRemoteSnapshot(snapshotId);
-
-            var snapshotUrl = getParam('snapshot-url', '[^&]+').trim();
-            var snapshotUrlType = getParam('snapshot-url-type', '[^&]+').toLowerCase().trim() || 'molj';
-            if (snapshotUrl && snapshotUrlType) viewer.loadSnapshotFromUrl(snapshotUrl, snapshotUrlType);
-
-            var structureUrl = getParam('structure-url', '[^&]+').trim();
-            var structureUrlFormat = getParam('structure-url-format', '[a-z]+').toLowerCase().trim();
-            var structureUrlIsBinary = getParam('structure-url-is-binary', '[^&]+').trim() === '1';
-            if (structureUrl) viewer.loadStructureFromUrl(structureUrl, structureUrlFormat, structureUrlIsBinary);
-
-            var pdb = getParam('pdb', '[^&]+').trim();
-            if (pdb) viewer.loadPdb(pdb);
-
-            var pdbDev = getParam('pdb-dev', '[^&]+').trim();
-            if (pdbDev) viewer.loadPdbDev(pdbDev);
-
-            var emdb = getParam('emdb', '[^&]+').trim();
-            if (emdb) viewer.loadEmdb(emdb);
         </script>
+        <!-- __MOLSTAR_ANALYTICS__ -->
     </body>
 </html>

src/apps/viewer/index.ts

@@ -1,342 +1,12 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 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>
  */
 
-import { ANVILMembraneOrientation } from '../../extensions/anvil/behavior';
-import { CellPack } from '../../extensions/cellpack';
-import { DnatcoConfalPyramids } from '../../extensions/dnatco';
-import { G3DFormat, G3dProvider } from '../../extensions/g3d/format';
-import { Mp4Export } from '../../extensions/mp4-export';
-import { GeometryExport } from '../../extensions/geo-export';
-import { PDBeStructureQualityReport } from '../../extensions/pdbe';
-import { RCSBAssemblySymmetry, RCSBValidationReport } from '../../extensions/rcsb';
-import { DownloadStructure, PdbDownloadProvider } from '../../mol-plugin-state/actions/structure';
-import { DownloadDensity } from '../../mol-plugin-state/actions/volume';
-import { StructureRepresentationPresetProvider } from '../../mol-plugin-state/builder/structure/representation-preset';
-import { DataFormatProvider } from '../../mol-plugin-state/formats/provider';
-import { BuiltInTrajectoryFormat } from '../../mol-plugin-state/formats/trajectory';
-import { BuildInVolumeFormat } from '../../mol-plugin-state/formats/volume';
-import { createVolumeRepresentationParams } from '../../mol-plugin-state/helpers/volume-representation-params';
-import { PluginStateObject } from '../../mol-plugin-state/objects';
-import { StateTransforms } from '../../mol-plugin-state/transforms';
-import { createPlugin } from '../../mol-plugin-ui';
-import { PluginUIContext } from '../../mol-plugin-ui/context';
-import { PluginLayoutControlsDisplay } from '../../mol-plugin/layout';
-import { DefaultPluginUISpec, PluginUISpec } from '../../mol-plugin-ui/spec';
-import { PluginCommands } from '../../mol-plugin/commands';
-import { PluginConfig } from '../../mol-plugin/config';
-import { PluginSpec } from '../../mol-plugin/spec';
-import { PluginState } from '../../mol-plugin/state';
-import { StateObjectSelector } from '../../mol-state';
-import { Asset } from '../../mol-util/assets';
-import { Color } from '../../mol-util/color';
-import '../../mol-util/polyfill';
-import { ObjectKeys } from '../../mol-util/type-helpers';
 import './embedded.html';
 import './favicon.ico';
 import './index.html';
-
 require('mol-plugin-ui/skin/light.scss');
-
-export { PLUGIN_VERSION as version } from '../../mol-plugin/version';
-export { setDebugMode, setProductionMode } from '../../mol-util/debug';
-
-const CustomFormats = [
-    ['g3d', G3dProvider] as const
-];
-
-const Extensions = {
-    'cellpack': PluginSpec.Behavior(CellPack),
-    'dnatco-confal-pyramids': PluginSpec.Behavior(DnatcoConfalPyramids),
-    'pdbe-structure-quality-report': PluginSpec.Behavior(PDBeStructureQualityReport),
-    'rcsb-assembly-symmetry': PluginSpec.Behavior(RCSBAssemblySymmetry),
-    'rcsb-validation-report': PluginSpec.Behavior(RCSBValidationReport),
-    'anvil-membrane-orientation': PluginSpec.Behavior(ANVILMembraneOrientation),
-    'g3d': PluginSpec.Behavior(G3DFormat),
-    'mp4-export': PluginSpec.Behavior(Mp4Export),
-    'geo-export': PluginSpec.Behavior(GeometryExport)
-};
-
-const DefaultViewerOptions = {
-    customFormats: CustomFormats as [string, DataFormatProvider][],
-    extensions: ObjectKeys(Extensions),
-    layoutIsExpanded: true,
-    layoutShowControls: true,
-    layoutShowRemoteState: true,
-    layoutControlsDisplay: 'reactive' as PluginLayoutControlsDisplay,
-    layoutShowSequence: true,
-    layoutShowLog: true,
-    layoutShowLeftPanel: true,
-    collapseLeftPanel: false,
-    disableAntialiasing: false,
-    pixelScale: 1,
-    enableWboit: true,
-
-    viewportShowExpand: PluginConfig.Viewport.ShowExpand.defaultValue,
-    viewportShowControls: PluginConfig.Viewport.ShowControls.defaultValue,
-    viewportShowSettings: PluginConfig.Viewport.ShowSettings.defaultValue,
-    viewportShowSelectionMode: PluginConfig.Viewport.ShowSelectionMode.defaultValue,
-    viewportShowAnimation: PluginConfig.Viewport.ShowAnimation.defaultValue,
-    pluginStateServer: PluginConfig.State.DefaultServer.defaultValue,
-    volumeStreamingServer: PluginConfig.VolumeStreaming.DefaultServer.defaultValue,
-    volumeStreamingDisabled: !PluginConfig.VolumeStreaming.Enabled.defaultValue,
-    pdbProvider: PluginConfig.Download.DefaultPdbProvider.defaultValue,
-    emdbProvider: PluginConfig.Download.DefaultEmdbProvider.defaultValue,
-};
-type ViewerOptions = typeof DefaultViewerOptions;
-
-export class Viewer {
-    plugin: PluginUIContext
-
-    constructor(elementOrId: string | HTMLElement, options: Partial<ViewerOptions> = {}) {
-        const o = { ...DefaultViewerOptions, ...options };
-        const defaultSpec = DefaultPluginUISpec();
-
-        const spec: PluginUISpec = {
-            actions: defaultSpec.actions,
-            behaviors: [
-                ...defaultSpec.behaviors,
-                ...o.extensions.map(e => Extensions[e]),
-            ],
-            animations: [...defaultSpec.animations || []],
-            customParamEditors: defaultSpec.customParamEditors,
-            customFormats: o?.customFormats,
-            layout: {
-                initial: {
-                    isExpanded: o.layoutIsExpanded,
-                    showControls: o.layoutShowControls,
-                    controlsDisplay: o.layoutControlsDisplay,
-                    regionState: {
-                        bottom: 'full',
-                        left: o.collapseLeftPanel ? 'collapsed' : 'full',
-                        right: 'full',
-                        top: 'full',
-                    }
-                },
-            },
-            components: {
-                ...defaultSpec.components,
-                controls: {
-                    ...defaultSpec.components?.controls,
-                    top: o.layoutShowSequence ? undefined : 'none',
-                    bottom: o.layoutShowLog ? undefined : 'none',
-                    left: o.layoutShowLeftPanel ? undefined : 'none',
-                },
-                remoteState: o.layoutShowRemoteState ? 'default' : 'none',
-            },
-            config: [
-                [PluginConfig.General.DisableAntialiasing, o.disableAntialiasing],
-                [PluginConfig.General.PixelScale, o.pixelScale],
-                [PluginConfig.General.EnableWboit, o.enableWboit],
-                [PluginConfig.Viewport.ShowExpand, o.viewportShowExpand],
-                [PluginConfig.Viewport.ShowControls, o.viewportShowControls],
-                [PluginConfig.Viewport.ShowSettings, o.viewportShowSettings],
-                [PluginConfig.Viewport.ShowSelectionMode, o.viewportShowSelectionMode],
-                [PluginConfig.Viewport.ShowAnimation, o.viewportShowAnimation],
-                [PluginConfig.State.DefaultServer, o.pluginStateServer],
-                [PluginConfig.State.CurrentServer, o.pluginStateServer],
-                [PluginConfig.VolumeStreaming.DefaultServer, o.volumeStreamingServer],
-                [PluginConfig.VolumeStreaming.Enabled, !o.volumeStreamingDisabled],
-                [PluginConfig.Download.DefaultPdbProvider, o.pdbProvider],
-                [PluginConfig.Download.DefaultEmdbProvider, o.emdbProvider]
-            ]
-        };
-
-        const element = typeof elementOrId === 'string'
-            ? document.getElementById(elementOrId)
-            : elementOrId;
-        if (!element) throw new Error(`Could not get element with id '${elementOrId}'`);
-        this.plugin = createPlugin(element, spec);
-    }
-
-    setRemoteSnapshot(id: string) {
-        const url = `${this.plugin.config.get(PluginConfig.State.CurrentServer)}/get/${id}`;
-        return PluginCommands.State.Snapshots.Fetch(this.plugin, { url });
-    }
-
-    loadSnapshotFromUrl(url: string, type: PluginState.SnapshotType) {
-        return PluginCommands.State.Snapshots.OpenUrl(this.plugin, { url, type });
-    }
-
-    loadStructureFromUrl(url: string, format: BuiltInTrajectoryFormat = 'mmcif', isBinary = false, options?: LoadStructureOptions) {
-        const params = DownloadStructure.createDefaultParams(this.plugin.state.data.root.obj!, this.plugin);
-        return this.plugin.runTask(this.plugin.state.data.applyAction(DownloadStructure, {
-            source: {
-                name: 'url',
-                params: {
-                    url: Asset.Url(url),
-                    format: format as any,
-                    isBinary,
-                    options: { ...params.source.params.options, representationParams: options?.representationParams as any },
-                }
-            }
-        }));
-    }
-
-    async loadAllModelsOrAssemblyFromUrl(url: string, format: BuiltInTrajectoryFormat = 'mmcif', isBinary = false, options?: LoadStructureOptions) {
-        const plugin = this.plugin;
-
-        const data = await plugin.builders.data.download({ url, isBinary }, { state: { isGhost: true } });
-        const trajectory = await plugin.builders.structure.parseTrajectory(data, format);
-
-        await this.plugin.builders.structure.hierarchy.applyPreset(trajectory, 'all-models', { useDefaultIfSingleModel: true, representationPresetParams: options?.representationParams });
-    }
-
-    async loadStructureFromData(data: string | number[], format: BuiltInTrajectoryFormat, options?: { dataLabel?: string }) {
-        const _data = await this.plugin.builders.data.rawData({ data, label: options?.dataLabel });
-        const trajectory = await this.plugin.builders.structure.parseTrajectory(_data, format);
-        await this.plugin.builders.structure.hierarchy.applyPreset(trajectory, 'default');
-    }
-
-    loadPdb(pdb: string, options?: LoadStructureOptions) {
-        const params = DownloadStructure.createDefaultParams(this.plugin.state.data.root.obj!, this.plugin);
-        const provider = this.plugin.config.get(PluginConfig.Download.DefaultPdbProvider)!;
-        return this.plugin.runTask(this.plugin.state.data.applyAction(DownloadStructure, {
-            source: {
-                name: 'pdb' as const,
-                params: {
-                    provider: {
-                        id: pdb,
-                        server: {
-                            name: provider,
-                            params: PdbDownloadProvider[provider].defaultValue as any
-                        }
-                    },
-                    options: { ...params.source.params.options, representationParams: options?.representationParams as any },
-                }
-            }
-        }));
-    }
-
-    loadPdbDev(pdbDev: string) {
-        const params = DownloadStructure.createDefaultParams(this.plugin.state.data.root.obj!, this.plugin);
-        return this.plugin.runTask(this.plugin.state.data.applyAction(DownloadStructure, {
-            source: {
-                name: 'pdb-dev' as const,
-                params: {
-                    provider: {
-                        id: pdbDev,
-                        encoding: 'bcif',
-                    },
-                    options: params.source.params.options,
-                }
-            }
-        }));
-    }
-
-    loadEmdb(emdb: string, options?: { detail?: number }) {
-        const provider = this.plugin.config.get(PluginConfig.Download.DefaultEmdbProvider)!;
-        return this.plugin.runTask(this.plugin.state.data.applyAction(DownloadDensity, {
-            source: {
-                name: 'pdb-emd-ds' as const,
-                params: {
-                    provider: {
-                        id: emdb,
-                        server: provider,
-                    },
-                    detail: options?.detail ?? 3,
-                }
-            }
-        }));
-    }
-
-    /**
-     * @example Load X-ray density from volume server
-        viewer.loadVolumeFromUrl({
-            url: 'https://www.ebi.ac.uk/pdbe/densities/x-ray/1tqn/cell?detail=3',
-            format: 'dscif',
-            isBinary: true
-        }, [{
-            type: 'relative',
-            value: 1.5,
-            color: 0x3362B2
-        }, {
-            type: 'relative',
-            value: 3,
-            color: 0x33BB33,
-            volumeIndex: 1
-        }, {
-            type: 'relative',
-            value: -3,
-            color: 0xBB3333,
-            volumeIndex: 1
-        }], {
-            entryId: ['2FO-FC', 'FO-FC'],
-            isLazy: true
-        });
-     * *********************
-     * @example Load EM density from volume server
-        viewer.loadVolumeFromUrl({
-            url: 'https://maps.rcsb.org/em/emd-30210/cell?detail=6',
-            format: 'dscif',
-            isBinary: true
-        }, [{
-            type: 'relative',
-            value: 1,
-            color: 0x3377aa
-        }], {
-            entryId: 'EMD-30210',
-            isLazy: true
-        });
-     */
-    async loadVolumeFromUrl({ url, format, isBinary }: { url: string, format: BuildInVolumeFormat, isBinary: boolean }, isovalues: VolumeIsovalueInfo[], options?: { entryId?: string | string[], isLazy?: boolean }) {
-        const plugin = this.plugin;
-
-        if (!plugin.dataFormats.get(format)) {
-            throw new Error(`Unknown density format: ${format}`);
-        }
-
-        if (options?.isLazy) {
-            const update = this.plugin.build();
-            update.toRoot().apply(StateTransforms.Data.LazyVolume, {
-                url,
-                format,
-                entryId: options?.entryId,
-                isBinary,
-                isovalues: isovalues.map(v => ({ alpha: 1, volumeIndex: 0, ...v }))
-            });
-            return update.commit();
-        }
-
-        return plugin.dataTransaction(async () => {
-            const data = await plugin.builders.data.download({ url, isBinary }, { state: { isGhost: true } });
-
-            const parsed = await plugin.dataFormats.get(format)!.parse(plugin, data, { entryId: options?.entryId });
-            const firstVolume = (parsed.volume || parsed.volumes[0]) as StateObjectSelector<PluginStateObject.Volume.Data>;
-            if (!firstVolume?.isOk) throw new Error('Failed to parse any volume.');
-
-            const repr = plugin.build();
-            for (const iso of isovalues) {
-                repr
-                    .to(parsed.volumes?.[iso.volumeIndex ?? 0] ?? parsed.volume)
-                    .apply(StateTransforms.Representation.VolumeRepresentation3D, createVolumeRepresentationParams(this.plugin, firstVolume.data!, {
-                        type: 'isosurface',
-                        typeParams: { alpha: iso.alpha ?? 1, isoValue: iso.type === 'absolute' ? { kind: 'absolute', absoluteValue: iso.value } : { kind: 'relative', relativeValue: iso.value } },
-                        color: 'uniform',
-                        colorParams: { value: iso.color }
-                    }));
-            }
-
-            await repr.commit();
-        });
-    }
-
-    handleResize() {
-        this.plugin.layout.events.updated.next();
-    }
-}
-
-export interface LoadStructureOptions {
-    representationParams?: StructureRepresentationPresetProvider.CommonParams
-}
-
-export interface VolumeIsovalueInfo {
-    type: 'absolute' | 'relative',
-    value: number,
-    color: Color,
-    alpha?: number,
-    volumeIndex?: number
-}
+export * from './app';

src/cli/chem-comp-dict/create-ions.ts

@@ -1,8 +1,9 @@
 #!/usr/bin/env node
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Josh McMenemy <josh.mcmenemy@gmail.com>
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
 import * as argparse from 'argparse';
@@ -14,12 +15,12 @@ const writeFile = util.promisify(fs.writeFile);
 
 import { DatabaseCollection } from '../../mol-data/db';
 import { CCD_Schema } from '../../mol-io/reader/cif/schema/ccd';
-import { ensureDataAvailable, readCCD } from './util';
+import { DefaultDataOptions, ensureDataAvailable, readCCD } from './util';
 
 function extractIonNames(ccd: DatabaseCollection<CCD_Schema>) {
     const ionNames: string[] = [];
     for (const k in ccd) {
-        const {chem_comp} = ccd[k];
+        const { chem_comp } = ccd[k];
         if (chem_comp.name.value(0).toUpperCase().includes(' ION')) {
             ionNames.push(chem_comp.id.value(0));
         }
@@ -31,11 +32,11 @@ function extractIonNames(ccd: DatabaseCollection<CCD_Schema>) {
 
 function writeIonNamesFile(filePath: string, ionNames: string[]) {
     const output = `/**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * Code-generated ion names params file. Names extracted from CCD components.
  *
- * @author molstar/chem-comp-dict/create-table cli
+ * @author molstar/chem-comp-dict/create-ions cli
  */
 
 export const IonNames = new Set(${JSON.stringify(ionNames).replace(/"/g, "'").replace(/,/g, ', ')});
@@ -43,8 +44,8 @@ export const IonNames = new Set(${JSON.stringify(ionNames).replace(/"/g, "'").re
     writeFile(filePath, output);
 }
 
-async function run(out: string, forceDownload = false) {
-    await ensureDataAvailable(forceDownload);
+async function run(out: string, options = DefaultDataOptions) {
+    await ensureDataAvailable(options);
     const ccd = await readCCD();
     const ionNames = extractIonNames(ccd);
     if (!fs.existsSync(path.dirname(out))) {
@@ -54,20 +55,25 @@ async function run(out: string, forceDownload = false) {
 }
 
 const parser = new argparse.ArgumentParser({
-    addHelp: true,
+    add_help: true,
     description: 'Extract and save IonNames from CCD.'
 });
-parser.addArgument('out', {
+parser.add_argument('out', {
     help: 'Generated file output path.'
 });
-parser.addArgument([ '--forceDownload', '-f' ], {
-    action: 'storeTrue',
+parser.add_argument('--forceDownload', '-f', {
+    action: 'store_true',
     help: 'Force download of CCD and PVCD.'
 });
+parser.add_argument('--ccdUrl', '-c', {
+    help: 'Fetch the CCD from a custom URL. This forces download of the CCD.',
+    required: false
+});
 interface Args {
     out: string,
     forceDownload?: boolean,
+    ccdUrl?: string
 }
-const args: Args = parser.parseArgs();
+const args: Args = parser.parse_args();
 
-run(args.out, args.forceDownload);
+run(args.out, { forceDownload: args.forceDownload, ccdUrl: args.ccdUrl });

src/cli/chem-comp-dict/create-saccharides.ts

@@ -0,0 +1,82 @@
+#!/usr/bin/env node
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import * as argparse from 'argparse';
+import * as path from 'path';
+import util from 'util';
+import fs from 'fs';
+require('util.promisify').shim();
+const writeFile = util.promisify(fs.writeFile);
+
+import { DatabaseCollection } from '../../mol-data/db';
+import { CCD_Schema } from '../../mol-io/reader/cif/schema/ccd';
+import { DefaultDataOptions, ensureDataAvailable, readCCD } from './util';
+
+function extractSaccharideNames(ccd: DatabaseCollection<CCD_Schema>) {
+    const saccharideNames: string[] = [];
+    for (const k in ccd) {
+        const { chem_comp } = ccd[k];
+        const type = chem_comp.type.value(0).toUpperCase();
+        if (type.includes('SACCHARIDE')) {
+            saccharideNames.push(chem_comp.id.value(0));
+        }
+    }
+    // these are extra saccharides that don't have SACCHARIDE in their type
+    saccharideNames.push(
+        'UMQ', // UNDECYL-MALTOSIDE, via GlyFinder
+        'SQD', // SULFOQUINOVOSYLDIACYLGLYCEROL, via GlyFinder
+    );
+    return saccharideNames;
+}
+
+function writeSaccharideNamesFile(filePath: string, ionNames: string[]) {
+    const output = `/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Code-generated ion names params file. Names extracted from CCD components.
+ *
+ * @author molstar/cli/chem-comp-dict/create-saccharides
+ */
+
+export const SaccharideNames = new Set(${JSON.stringify(ionNames).replace(/"/g, "'").replace(/,/g, ', ')});
+`;
+    writeFile(filePath, output);
+}
+
+async function run(out: string, options = DefaultDataOptions) {
+    await ensureDataAvailable(options);
+    const ccd = await readCCD();
+    const saccharideNames = extractSaccharideNames(ccd);
+    if (!fs.existsSync(path.dirname(out))) {
+        fs.mkdirSync(path.dirname(out));
+    }
+    writeSaccharideNamesFile(out, saccharideNames);
+}
+
+const parser = new argparse.ArgumentParser({
+    add_help: true,
+    description: 'Extract and save SaccharideNames from CCD.'
+});
+parser.add_argument('out', {
+    help: 'Generated file output path.'
+});
+parser.add_argument('--forceDownload', '-f', {
+    action: 'store_true',
+    help: 'Force download of CCD and PVCD.'
+});
+parser.add_argument('--ccdUrl', '-c', {
+    help: 'Fetch the CCD from a custom URL. This forces download of the CCD.',
+    required: false
+});
+interface Args {
+    out: string,
+    forceDownload?: boolean,
+    ccdUrl?: string
+}
+const args: Args = parser.parse_args();
+
+run(args.out, { forceDownload: args.forceDownload, ccdUrl: args.ccdUrl });

src/cli/chem-comp-dict/create-table.ts

@@ -18,7 +18,7 @@ import { SetUtils } from '../../mol-util/set';
 import { DefaultMap } from '../../mol-util/map';
 import { mmCIF_chemCompBond_schema } from '../../mol-io/reader/cif/schema/mmcif-extras';
 import { ccd_chemCompAtom_schema } from '../../mol-io/reader/cif/schema/ccd-extras';
-import { ensureDataAvailable, getEncodedCif, readCCD, readPVCD } from './util';
+import { DefaultDataOptions, ensureDataAvailable, getEncodedCif, readCCD, readPVCD } from './util';
 
 type CCB = Table<CCD_Schema['chem_comp_bond']>
 type CCA = Table<CCD_Schema['chem_comp_atom']>
@@ -171,7 +171,7 @@ async function createBonds(
         pdbx_aromatic_flag, pdbx_stereo_config, molstar_protonation_variant
     });
 
-    const bondDatabase =  Database.ofTables(
+    const bondDatabase = Database.ofTables(
         CCB_TABLE_NAME,
         { chem_comp_bond: mmCIF_chemCompBond_schema },
         { chem_comp_bond: bondTable }
@@ -239,8 +239,8 @@ function createAtoms(ccd: DatabaseCollection<CCD_Schema>, pvcd: DatabaseCollecti
     );
 }
 
-async function run(out: string, binary = false, forceDownload = false, ccaOut?: string) {
-    await ensureDataAvailable(forceDownload);
+async function run(out: string, binary = false, options = DefaultDataOptions, ccaOut?: string) {
+    await ensureDataAvailable(options);
     const ccd = await readCCD();
     const pvcd = await readPVCD();
 
@@ -265,30 +265,40 @@ const CCB_TABLE_NAME = 'CHEM_COMP_BONDS';
 const CCA_TABLE_NAME = 'CHEM_COMP_ATOMS';
 
 const parser = new argparse.ArgumentParser({
-    addHelp: true,
+    add_help: true,
     description: 'Create a cif file with one big table of all chem_comp_bond entries from the CCD and PVCD.'
 });
-parser.addArgument('out', {
+parser.add_argument('out', {
     help: 'Generated file output path.'
 });
-parser.addArgument([ '--forceDownload', '-f' ], {
-    action: 'storeTrue',
+parser.add_argument('--forceDownload', '-f', {
+    action: 'store_true',
     help: 'Force download of CCD and PVCD.'
 });
-parser.addArgument([ '--binary', '-b' ], {
-    action: 'storeTrue',
+parser.add_argument('--binary', '-b', {
+    action: 'store_true',
     help: 'Output as BinaryCIF.'
 });
-parser.addArgument(['--ccaOut', '-a'], {
+parser.add_argument('--ccaOut', '-a', {
     help: 'Optional generated file output path for chem_comp_atom data.',
     required: false
 });
+parser.add_argument('--ccdUrl', '-c', {
+    help: 'Fetch the CCD from a custom URL. This forces download of the CCD.',
+    required: false
+});
+parser.add_argument('--pvcdUrl', '-p', {
+    help: 'Fetch the PVCD from a custom URL. This forces download of the PVCD.',
+    required: false
+});
 interface Args {
     out: string,
     forceDownload?: boolean,
     binary?: boolean,
-    ccaOut?: string
+    ccaOut?: string,
+    ccdUrl?: string,
+    pvcdUrl?: string
 }
-const args: Args = parser.parseArgs();
+const args: Args = parser.parse_args();
 
-run(args.out, args.binary, args.forceDownload, args.ccaOut);
+run(args.out, args.binary, { forceDownload: args.forceDownload, ccdUrl: args.ccdUrl, pvcdUrl: args.pvcdUrl }, args.ccaOut);

src/cli/chem-comp-dict/util.ts

@@ -35,9 +35,9 @@ export async function ensureAvailable(path: string, url: string, forceDownload =
     }
 }
 
-export async function ensureDataAvailable(forceDownload = false) {
-    await ensureAvailable(CCD_PATH, CCD_URL, forceDownload);
-    await ensureAvailable(PVCD_PATH, PVCD_URL, forceDownload);
+export async function ensureDataAvailable(options: DataOptions) {
+    await ensureAvailable(CCD_PATH, options.ccdUrl || CCD_URL, !!options.ccdUrl || options.forceDownload);
+    await ensureAvailable(PVCD_PATH, options.pvcdUrl || PVCD_URL, !!options.pvcdUrl || options.forceDownload);
 }
 
 export async function readFileAsCollection<S extends Database.Schema>(path: string, schema: S) {
@@ -68,8 +68,18 @@ export function getEncodedCif(name: string, database: Database<Database.Schema>,
     return encoder.getData();
 }
 
+export type DataOptions = {
+    ccdUrl?: string,
+    pvcdUrl?: string,
+    forceDownload?: boolean
+}
+
+export const DefaultDataOptions: DataOptions = {
+    forceDownload: false
+};
+
 const DATA_DIR = path.join(__dirname, '..', '..', '..', '..', 'build/data');
 const CCD_PATH = path.join(DATA_DIR, 'components.cif');
 const PVCD_PATH = path.join(DATA_DIR, 'aa-variants-v1.cif');
-const CCD_URL = 'http://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif';
-const PVCD_URL = 'http://ftp.wwpdb.org/pub/pdb/data/monomers/aa-variants-v1.cif';
+const CCD_URL = 'https://files.wwpdb.org/pub/pdb/data/monomers/components.cif';
+const PVCD_URL = 'https://files.wwpdb.org/pub/pdb/data/monomers/aa-variants-v1.cif';

src/cli/cif2bcif/converter.ts

@@ -71,7 +71,7 @@ function classify(name: string, field: CifField): CifWriter.Field {
 }
 
 export function convert(path: string, asText = false, hints?: EncodingStrategyHint[], filter?: string) {
-    return Task.create<Uint8Array>('BinaryCIF', async ctx => {
+    return Task.create<Uint8Array>('Convert CIF', async ctx => {
         const encodingProvider: BinaryEncodingProvider = hints
             ? CifWriter.createEncodingProviderFromJsonConfig(hints)
             : { get: (c, f) => void 0 };

src/cli/cif2bcif/index.ts

@@ -18,7 +18,7 @@ async function process(srcPath: string, outPath: string, configPath?: string, fi
     const config = configPath ? JSON.parse(fs.readFileSync(configPath, 'utf8')) : void 0;
     const filter = filterPath ? fs.readFileSync(filterPath, 'utf8') : void 0;
 
-    const res = await convert(srcPath, false, config, filter);
+    const res = await convert(srcPath, srcPath.toLowerCase().indexOf('.bcif') > 0, config, filter);
     await write(outPath, res);
 }
 
@@ -37,20 +37,20 @@ function run(args: Args) {
 }
 
 const parser = new argparse.ArgumentParser({
-    addHelp: true,
-    description: 'Convert any CIF file to a BCIF file'
+    add_help: true,
+    description: 'Convert any BCIF file to a CIF file or vice versa'
 });
-parser.addArgument([ 'src' ], {
-    help: 'Source CIF path'
+parser.add_argument('src', {
+    help: 'Source file path'
 });
-parser.addArgument([ 'out' ], {
-    help: 'Output BCIF path'
+parser.add_argument('out', {
+    help: 'Output file path'
 });
-parser.addArgument([ '-c', '--config' ], {
+parser.add_argument('-c', '--config', {
     help: 'Optional encoding strategy/precision config path',
     required: false
 });
-parser.addArgument([ '-f', '--filter' ], {
+parser.add_argument('-f', '--filter', {
     help: 'Optional filter whitelist/blacklist path',
     required: false
 });
@@ -61,7 +61,7 @@ interface Args {
     config?: string
     filter?: string
 }
-const args: Args = parser.parseArgs();
+const args: Args = parser.parse_args();
 
 if (args) {
     run(args);

src/cli/cifschema/index.ts

@@ -1,6 +1,6 @@
 #!/usr/bin/env node
 /**
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -35,20 +35,16 @@ async function runGenerateSchemaMmcif(name: string, fieldNamesPath: string, type
     const ihmDic = await parseCifText(fs.readFileSync(IHM_DIC_PATH, 'utf8')).run();
     if (ihmDic.isError) throw ihmDic;
 
-    await ensureCarbBranchDicAvailable();
-    const carbBranchDic = await parseCifText(fs.readFileSync(CARB_BRANCH_DIC_PATH, 'utf8')).run();
-    if (carbBranchDic.isError) throw carbBranchDic;
-
-    await ensureCarbCompDicAvailable();
-    const carbCompDic = await parseCifText(fs.readFileSync(CARB_COMP_DIC_PATH, 'utf8')).run();
-    if (carbCompDic.isError) throw carbCompDic;
+    await ensureMaDicAvailable();
+    const maDic = await parseCifText(fs.readFileSync(MA_DIC_PATH, 'utf8')).run();
+    if (maDic.isError) throw maDic;
 
     const mmcifDicVersion = getDicVersion(mmcifDic.result.blocks[0]);
     const ihmDicVersion = getDicVersion(ihmDic.result.blocks[0]);
-    const carbDicVersion = 'draft';
-    const version = `Dictionary versions: mmCIF ${mmcifDicVersion}, IHM ${ihmDicVersion}, CARB ${carbDicVersion}.`;
+    const maDicVersion = getDicVersion(maDic.result.blocks[0]);
+    const version = `Dictionary versions: mmCIF ${mmcifDicVersion}, IHM ${ihmDicVersion}, MA ${maDicVersion}.`;
 
-    const frames: CifFrame[] = [...mmcifDic.result.blocks[0].saveFrames, ...ihmDic.result.blocks[0].saveFrames, ...carbBranchDic.result.blocks[0].saveFrames, ...carbCompDic.result.blocks[0].saveFrames];
+    const frames: CifFrame[] = [...mmcifDic.result.blocks[0].saveFrames, ...ihmDic.result.blocks[0].saveFrames, ...maDic.result.blocks[0].saveFrames];
     const schema = generateSchema(frames);
 
     await runGenerateSchema(name, version, schema, fieldNamesPath, typescript, out, moldbImportPath, addAliases);
@@ -124,23 +120,22 @@ async function getFieldNamesFilter(fieldNamesPath: string): Promise<Filter> {
     const csvFile = parsed.result;
 
     const fieldNamesCol = csvFile.table.getColumn('0');
-    if (!fieldNamesCol) throw 'error getting fields columns';
+    if (!fieldNamesCol) throw new Error('error getting fields columns');
     const fieldNames = fieldNamesCol.toStringArray();
 
     const filter: Filter = {};
     fieldNames.forEach((name, i) => {
-        const [ category, field ] = name.split('.');
+        const [category, field] = name.split('.');
         // console.log(category, field)
-        if (!filter[ category ]) filter[ category ] = {};
-        filter[ category ][ field ] = true;
+        if (!filter[category]) filter[category] = {};
+        filter[category][field] = true;
     });
     return filter;
 }
 
 async function ensureMmcifDicAvailable() { await ensureDicAvailable(MMCIF_DIC_PATH, MMCIF_DIC_URL); }
 async function ensureIhmDicAvailable() { await ensureDicAvailable(IHM_DIC_PATH, IHM_DIC_URL); }
-async function ensureCarbBranchDicAvailable() { await ensureDicAvailable(CARB_BRANCH_DIC_PATH, CARB_BRANCH_DIC_URL); }
-async function ensureCarbCompDicAvailable() { await ensureDicAvailable(CARB_COMP_DIC_PATH, CARB_COMP_DIC_URL); }
+async function ensureMaDicAvailable() { await ensureDicAvailable(MA_DIC_PATH, MA_DIC_URL); }
 async function ensureCifCoreDicAvailable() {
     await ensureDicAvailable(CIF_CORE_DIC_PATH, CIF_CORE_DIC_URL);
     await ensureDicAvailable(CIF_CORE_ENUM_PATH, CIF_CORE_ENUM_URL);
@@ -165,10 +160,8 @@ const MMCIF_DIC_PATH = `${DIC_DIR}/mmcif_pdbx_v50.dic`;
 const MMCIF_DIC_URL = 'http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic';
 const IHM_DIC_PATH = `${DIC_DIR}/ihm-extension.dic`;
 const IHM_DIC_URL = 'https://raw.githubusercontent.com/ihmwg/IHM-dictionary/master/ihm-extension.dic';
-const CARB_BRANCH_DIC_PATH = `${DIC_DIR}/entity_branch-extension.dic`;
-const CARB_BRANCH_DIC_URL = 'https://raw.githubusercontent.com/pdbxmmcifwg/carbohydrate-extension/master/dict/entity_branch-extension.dic';
-const CARB_COMP_DIC_PATH = `${DIC_DIR}/chem_comp-extension.dic`;
-const CARB_COMP_DIC_URL = 'https://raw.githubusercontent.com/pdbxmmcifwg/carbohydrate-extension/master/dict/chem_comp-extension.dic';
+const MA_DIC_PATH = `${DIC_DIR}/ma-extension.dic`;
+const MA_DIC_URL = 'https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic';
 
 const CIF_CORE_DIC_PATH = `${DIC_DIR}/cif_core.dic`;
 const CIF_CORE_DIC_URL = 'https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic';
@@ -178,44 +171,44 @@ const CIF_CORE_ATTR_PATH = `${DIC_DIR}/templ_attr.cif`;
 const CIF_CORE_ATTR_URL = 'https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_attr.cif';
 
 const parser = new argparse.ArgumentParser({
-    addHelp: true,
+    add_help: true,
     description: 'Create schema from mmcif dictionary (v50 plus IHM and entity_branch extensions, downloaded from wwPDB)'
 });
-parser.addArgument([ '--preset', '-p' ], {
-    defaultValue: '',
+parser.add_argument('--preset', '-p', {
+    default: '',
     choices: ['', 'mmCIF', 'CCD', 'BIRD', 'CifCore'],
     help: 'Preset name'
 });
-parser.addArgument([ '--name', '-n' ], {
-    defaultValue: '',
+parser.add_argument('--name', '-n', {
+    default: '',
     help: 'Schema name'
 });
-parser.addArgument([ '--out', '-o' ], {
+parser.add_argument('--out', '-o', {
     help: 'Generated schema output path, if not given printed to stdout'
 });
-parser.addArgument([ '--targetFormat', '-tf' ], {
-    defaultValue: 'typescript-molstar',
+parser.add_argument('--targetFormat', '-tf', {
+    default: 'typescript-molstar',
     choices: ['typescript-molstar', 'json-internal'],
     help: 'Target format'
 });
-parser.addArgument([ '--dicPath', '-d' ], {
-    defaultValue: '',
+parser.add_argument('--dicPath', '-d', {
+    default: '',
     help: 'Path to dictionary'
 });
-parser.addArgument([ '--fieldNamesPath', '-fn' ], {
-    defaultValue: '',
+parser.add_argument('--fieldNamesPath', '-fn', {
+    default: '',
     help: 'Field names to include'
 });
-parser.addArgument([ '--forceDicDownload', '-f' ], {
-    action: 'storeTrue',
+parser.add_argument('--forceDicDownload', '-f', {
+    action: 'store_true',
     help: 'Force download of dictionaries'
 });
-parser.addArgument([ '--moldataImportPath', '-mip' ], {
-    defaultValue: 'molstar/lib/mol-data',
+parser.add_argument('--moldataImportPath', '-mip', {
+    default: 'molstar/lib/mol-data',
     help: 'mol-data import path (for typescript target only)'
 });
-parser.addArgument([ '--addAliases', '-aa' ], {
-    action: 'storeTrue',
+parser.add_argument('--addAliases', '-aa', {
+    action: 'store_true',
     help: 'Add field name/path aliases'
 });
 interface Args {
@@ -230,7 +223,7 @@ interface Args {
     moldataImportPath: string
     addAliases: boolean
 }
-const args: Args = parser.parseArgs();
+const args: Args = parser.parse_args();
 
 const FORCE_DIC_DOWNLOAD = args.forceDicDownload;
 

src/cli/cifschema/util/cif-dic.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -13,15 +13,18 @@ export function getFieldType(type: string, description: string, values?: string[
     switch (type) {
         // mmCIF
         case 'code':
-        case 'ucode':
         case 'line':
-        case 'uline':
         case 'text':
         case 'char':
-        case 'uchar3':
-        case 'uchar1':
         case 'boolean':
             return values && values.length ? EnumCol(values, 'str', description) : StrCol(description);
+        case 'ucode':
+        case 'uline':
+        case 'uchar3':
+        case 'uchar1':
+        case 'uchar5':
+            // only force lower-case for enums
+            return values && values.length ? EnumCol(values.map(x => x.toLowerCase()), 'lstr', description) : StrCol(description);
         case 'aliasname':
         case 'name':
         case 'idname':
@@ -34,6 +37,8 @@ export function getFieldType(type: string, description: string, values?: string[
         case 'seq-one-letter-code':
         case 'author':
         case 'orcid_id':
+        case 'pdbx_PDB_obsoleted_db_id':
+        case 'pdbx_related_db_id':
         case 'sequence_dep':
         case 'pdb_id':
         case 'emd_id':
@@ -47,6 +52,7 @@ export function getFieldType(type: string, description: string, values?: string[
         case 'operation_expression':
         case 'point_symmetry':
         case '4x3_matrix':
+        case '3x4_matrix':
         case '3x4_matrices':
         case 'point_group':
         case 'point_group_helical':
@@ -56,6 +62,7 @@ export function getFieldType(type: string, description: string, values?: string[
         case 'symop':
         case 'exp_data_doi':
         case 'asym_id':
+        case 'uniprot_ptm_id':
             return StrCol(description);
         case 'int':
         case 'non_negative_int':
@@ -66,6 +73,7 @@ export function getFieldType(type: string, description: string, values?: string[
         case 'ec-type':
         case 'ucode-alphanum-csv':
         case 'id_list':
+        case 'entity_id_list':
             return ListCol('str', ',', description);
         case 'id_list_spc':
             return ListCol('str', ' ', description);
@@ -79,9 +87,11 @@ export function getFieldType(type: string, description: string, values?: string[
         case 'List(Real,Real)':
         case 'List(Real,Real,Real,Real)':
         case 'Date':
-        case 'Datetime':
+        case 'DateTime':
         case 'Tag':
         case 'Implied':
+        case 'Word':
+        case 'Uri':
             return wrapContainer('str', ',', description, container);
         case 'Real':
             return wrapContainer('float', ',', description, container);
@@ -145,7 +155,7 @@ function getImportFrames(d: Data.CifFrame, imports: Imports) {
 }
 
 /** get field from given or linked category */
-function getField(category: string, field: string, d: Data.CifFrame, imports: Imports, ctx: FrameData): Data.CifField|undefined {
+function getField(category: string, field: string, d: Data.CifFrame, imports: Imports, ctx: FrameData): Data.CifField | undefined {
     const { categories, links } = ctx;
     const cat = d.categories[category];
     if (cat) {
@@ -187,7 +197,7 @@ function getContainer(d: Data.CifFrame, imports: Imports, ctx: FrameData) {
 function getCode(d: Data.CifFrame, imports: Imports, ctx: FrameData): [string, string[] | undefined, string | undefined ] | undefined {
     const code = getField('item_type', 'code', d, imports, ctx) || getField('type', 'contents', d, imports, ctx);
     if (code) {
-        return [ code.str(0), getEnums(d, imports, ctx), getContainer(d, imports, ctx) ];
+        return [code.str(0), getEnums(d, imports, ctx), getContainer(d, imports, ctx)];
     } else {
         console.log(`item_type.code or type.contents not found for '${d.header}'`);
     }
@@ -232,29 +242,26 @@ const FORCE_INT_FIELDS = [
     '_struct_sheet_range.end_auth_seq_id',
 ];
 
+/**
+ * Note that name and mapped name must share a prefix. This is not always the case in
+ * the cifCore dictionary, but for downstream code to work a container field with the
+ * same prefix as the member fields must be given here and in the field names filter
+ * list.
+ */
 const FORCE_MATRIX_FIELDS_MAP: { [k: string]: string } = {
-    'atom_site_aniso.U_11': 'U',
-    'atom_site_aniso.U_22': 'U',
-    'atom_site_aniso.U_33': 'U',
-    'atom_site_aniso.U_23': 'U',
-    'atom_site_aniso.U_13': 'U',
-    'atom_site_aniso.U_12': 'U',
-    'atom_site_aniso.U_11_su': 'U_su',
-    'atom_site_aniso.U_22_su': 'U_su',
-    'atom_site_aniso.U_33_su': 'U_su',
-    'atom_site_aniso.U_23_su': 'U_su',
-    'atom_site_aniso.U_13_su': 'U_su',
-    'atom_site_aniso.U_12_su': 'U_su',
+    'atom_site_aniso.u_11': 'u', // is matrix_u in the the dic
+    'atom_site_aniso.u_22': 'u',
+    'atom_site_aniso.u_33': 'u',
+    'atom_site_aniso.u_23': 'u',
+    'atom_site_aniso.u_13': 'u',
+    'atom_site_aniso.u_12': 'u',
 };
 const FORCE_MATRIX_FIELDS = Object.keys(FORCE_MATRIX_FIELDS_MAP);
 
 const EXTRA_ALIASES: Database['aliases'] = {
-    'atom_site_aniso.U': [
-        'atom_site_anisotrop_U'
-    ],
-    'atom_site_aniso.U_su': [
-        'atom_site_aniso_U_esd',
-        'atom_site_anisotrop_U_esd',
+    'atom_site_aniso.matrix_u': [
+        'atom_site_anisotrop_U',
+        'atom_site_aniso.U'
     ],
 };
 
@@ -317,7 +324,7 @@ export function generateSchema(frames: CifFrame[], imports: Imports = new Map())
     frames.forEach(d => {
         // category definitions in mmCIF start with '_' and don't include a '.'
         // category definitions in cifCore don't include a '.'
-        if (d.header[0] === '_'  || d.header.includes('.')) return;
+        if (d.header[0] === '_' || d.header.includes('.')) return;
         const categoryName = d.header.toLowerCase();
         // console.log(d.header, d.categoryNames, d.categories)
         let descriptionField: Data.CifField | undefined;
@@ -372,7 +379,7 @@ export function generateSchema(frames: CifFrame[], imports: Imports = new Map())
             const parent_name = item_linked.getField('parent_name');
             if (child_name && parent_name) {
                 for (let i = 0; i < item_linked.rowCount; ++i) {
-                    const childName = child_name.str(i);
+                    const childName: string = child_name.str(i);
                     const parentName = parent_name.str(i);
                     if (childName in links && links[childName] !== parentName) {
                         console.log(`${childName} linked to ${links[childName]}, ignoring link to ${parentName}`);

src/cli/cifschema/util/generate.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -8,9 +8,9 @@ import { Database, Filter, Column } from './schema';
 import { indentString } from '../../../mol-util/string';
 import { FieldPath } from '../../../mol-io/reader/cif/schema';
 
-function header (name: string, info: string, moldataImportPath: string) {
+function header(name: string, info: string, moldataImportPath: string) {
     return `/**
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * Code-generated '${name}' schema file. ${info}
  *
@@ -22,7 +22,7 @@ import { Database, Column } from '${moldataImportPath}/db';
 import Schema = Column.Schema;`;
 }
 
-function footer (name: string) {
+function footer(name: string) {
     return `
 export type ${name}_Schema = typeof ${name}_Schema;
 export interface ${name}_Database extends Database<${name}_Schema> {};`;
@@ -35,13 +35,17 @@ function getTypeShorthands(schema: Database, fields?: Filter) {
         const { columns } = schema.tables[table];
         Object.keys(columns).forEach(columnName => {
             if (fields && !fields[table][columnName]) return;
-            types.add(schema.tables[table].columns[columnName].type);
+            const col = schema.tables[table].columns[columnName];
+            if (col.type === 'enum') types.add(col.subType);
+            types.add(col.type);
         });
     });
     const shorthands: string[] = [];
     types.forEach(type => {
         switch (type) {
             case 'str': shorthands.push('const str = Schema.str;'); break;
+            case 'ustr': shorthands.push('const ustr = Schema.ustr;'); break;
+            case 'lstr': shorthands.push('const lstr = Schema.lstr;'); break;
             case 'int': shorthands.push('const int = Schema.int;'); break;
             case 'float': shorthands.push('const float = Schema.float;'); break;
             case 'coord': shorthands.push('const coord = Schema.coord;'); break;
@@ -89,7 +93,7 @@ function doc(description: string, spacesCount: number) {
     ].join('\n');
 }
 
-export function generate (name: string, info: string, schema: Database, fields: Filter | undefined, moldataImportPath: string, addAliases: boolean) {
+export function generate(name: string, info: string, schema: Database, fields: Filter | undefined, moldataImportPath: string, addAliases: boolean) {
     const codeLines: string[] = [];
 
     if (fields) {
@@ -128,7 +132,7 @@ export function generate (name: string, info: string, schema: Database, fields:
         codeLines.push('');
         codeLines.push(`export const ${name}_Aliases = {`);
         Object.keys(schema.aliases).forEach(path => {
-            const [ table, columnName ] = path.split('.');
+            const [table, columnName] = path.split('.');
             if (fields && !fields[table]) return;
             if (fields && !fields[table][columnName]) return;
 

src/cli/cifschema/util/helper.ts

@@ -10,8 +10,8 @@ export function parseImportGet(s: string): Import[] {
     // [{'save':hi_ang_Fox_coeffs  'file':templ_attr.cif}   {'save':hi_ang_Fox_c0  'file':templ_enum.cif}]
     // [{"file":'templ_enum.cif' "save":'H_M_ref'}]
     return s.trim().substring(2, s.length - 2).split(/}[ \n\t]*{/g).map(s => {
-        const save = s.match(/('save'|"save"):([^ \t\n]+)/);
-        const file = s.match(/('file'|"file"):([^ \t\n]+)/);
+        const save = s.match(/('save'|"save"):([^ \t\n{}]+)/);
+        const file = s.match(/('file'|"file"):([^ \t\n{}]+)/);
         return {
             save: save ? save[0].substr(7).replace(/['"]/g, '') : undefined,
             file: file ? file[0].substr(7).replace(/['"]/g, '') : undefined

src/cli/cifschema/util/schema.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -29,8 +29,8 @@ export function FloatCol(description: string): FloatCol { return { type: 'float'
 export type CoordCol = { type: 'coord' } & BaseCol
 export function CoordCol(description: string): CoordCol { return { type: 'coord', description }; }
 
-export type EnumCol = { type: 'enum', subType: 'int' | 'str', values: string[] } & BaseCol
-export function EnumCol(values: string[], subType: 'int' | 'str', description: string): EnumCol {
+export type EnumCol = { type: 'enum', subType: 'int' | 'str' | 'ustr' | 'lstr', values: string[] } & BaseCol
+export function EnumCol(values: string[], subType: 'int' | 'str' | 'ustr' | 'lstr', description: string): EnumCol {
     return { type: 'enum', description, values, subType };
 }
 
@@ -51,13 +51,13 @@ export function ListCol(subType: 'int' | 'str' | 'float' | 'coord', separator: s
 
 export type Filter = { [ table: string ]: { [ column: string ]: true } }
 
-export function mergeFilters (...filters: Filter[]) {
+export function mergeFilters(...filters: Filter[]) {
     const n = filters.length;
     const mergedFilter: Filter = {};
     const fields: Map<string, number> = new Map();
     filters.forEach(filter => {
         Object.keys(filter).forEach(category => {
-            Object.keys(filter[ category ]).forEach(field => {
+            Object.keys(filter[category]).forEach(field => {
                 const key = `${category}.${field}`;
                 const value = fields.get(key) || 0;
                 fields.set(key, value + 1);

src/cli/lipid-params/index.ts

@@ -70,21 +70,21 @@ export const LipidNames = new Set(${lipidNames.replace(/"/g, "'").replace(/,/g,
 }
 
 const parser = new argparse.ArgumentParser({
-    addHelp: true,
+    add_help: true,
     description: 'Create lipid params (from martini lipids itp)'
 });
-parser.addArgument([ '--out', '-o' ], {
+parser.add_argument('--out', '-o', {
     help: 'Generated lipid params output path, if not given printed to stdout'
 });
-parser.addArgument([ '--forceDownload', '-f' ], {
-    action: 'storeTrue',
+parser.add_argument('--forceDownload', '-f', {
+    action: 'store_true',
     help: 'Force download of martini lipids itp'
 });
 interface Args {
     out: string
     forceDownload: boolean
 }
-const args: Args = parser.parseArgs();
+const args: Args = parser.parse_args();
 
 const FORCE_DOWNLOAD = args.forceDownload;
 

src/cli/structure-info/helpers.ts

@@ -25,7 +25,7 @@ async function readFile(path: string) {
     }
 }
 
-async function parseCif(data: string|Uint8Array) {
+async function parseCif(data: string | Uint8Array) {
     const comp = CIF.parse(data);
     const parsed = await comp.run(p => console.log(Progress.format(p)), 250);
     if (parsed.isError) throw parsed;

src/cli/structure-info/model.ts

@@ -63,7 +63,7 @@ export function printSecStructure(model: Model) {
     const count = residues._rowCount;
     let rI = 0;
     while (rI < count) {
-        let start = rI;
+        const start = rI;
         while (rI < count && key[start] === key[rI]) rI++;
         rI--;
 
@@ -230,21 +230,21 @@ async function runFile(filename: string, args: Args) {
 }
 
 const parser = new argparse.ArgumentParser({
-    addHelp: true,
+    add_help: true,
     description: 'Print info about a structure, mainly to test and showcase the mol-model module'
 });
-parser.addArgument(['--download', '-d'], { help: 'Pdb entry id' });
-parser.addArgument(['--file', '-f'], { help: 'filename' });
+parser.add_argument('--download', '-d', { help: 'Pdb entry id' });
+parser.add_argument('--file', '-f', { help: 'filename' });
 
-parser.addArgument(['--models'], { help: 'print models info', action: 'storeTrue' });
-parser.addArgument(['--seq'], { help: 'print sequence', action: 'storeTrue' });
-parser.addArgument(['--units'], { help: 'print units', action: 'storeTrue' });
-parser.addArgument(['--sym'], { help: 'print symmetry', action: 'storeTrue' });
-parser.addArgument(['--rings'], { help: 'print rings', action: 'storeTrue' });
-parser.addArgument(['--intraBonds'], { help: 'print intra unit bonds', action: 'storeTrue' });
-parser.addArgument(['--interBonds'], { help: 'print inter unit bonds', action: 'storeTrue' });
-parser.addArgument(['--mod'], { help: 'print modified residues', action: 'storeTrue' });
-parser.addArgument(['--sec'], { help: 'print secoundary structure', action: 'storeTrue' });
+parser.add_argument('--models', { help: 'print models info', action: 'store_true' });
+parser.add_argument('--seq', { help: 'print sequence', action: 'store_true' });
+parser.add_argument('--units', { help: 'print units', action: 'store_true' });
+parser.add_argument('--sym', { help: 'print symmetry', action: 'store_true' });
+parser.add_argument('--rings', { help: 'print rings', action: 'store_true' });
+parser.add_argument('--intraBonds', { help: 'print intra unit bonds', action: 'store_true' });
+parser.add_argument('--interBonds', { help: 'print inter unit bonds', action: 'store_true' });
+parser.add_argument('--mod', { help: 'print modified residues', action: 'store_true' });
+parser.add_argument('--sec', { help: 'print secoundary structure', action: 'store_true' });
 interface Args {
     download?: string,
     file?: string,
@@ -260,7 +260,7 @@ interface Args {
     mod?: boolean,
     sec?: boolean,
 }
-const args: Args = parser.parseArgs();
+const args: Args = parser.parse_args();
 
 if (args.download) runDL(args.download, args);
 else if (args.file) runFile(args.file, args);

src/cli/structure-info/volume.ts

@@ -38,7 +38,7 @@ function print(volume: Volume) {
 }
 
 async function doMesh(volume: Volume, filename: string) {
-    const mesh = await Task.create('', runtime => createVolumeIsosurfaceMesh({ runtime }, volume, Theme.createEmpty(), { isoValue: Volume.IsoValue.absolute(1.5) } )).run();
+    const mesh = await Task.create('', runtime => createVolumeIsosurfaceMesh({ runtime }, volume, -1, Theme.createEmpty(), { isoValue: Volume.IsoValue.absolute(1.5) })).run();
     console.log({ vc: mesh.vertexCount, tc: mesh.triangleCount });
 
     // Export the mesh in OBJ format.
@@ -75,13 +75,13 @@ async function run(url: string, meshFilename: string) {
 }
 
 const parser = new argparse.ArgumentParser({
-    addHelp: true,
+    add_help: true,
     description: 'Info about VolumeData from mol-model module'
 });
-parser.addArgument([ '--emdb', '-e' ], {
+parser.add_argument('--emdb', '-e', {
     help: 'EMDB id, for example 8116',
 });
-parser.addArgument([ '--mesh' ], {
+parser.add_argument('--mesh', {
     help: 'Mesh filename',
     required: true
 });
@@ -89,6 +89,6 @@ interface Args {
     emdb?: string,
     mesh: string
 }
-const args: Args = parser.parseArgs();
+const args: Args = parser.parse_args();
 
 run(`https://ds.litemol.org/em/emd-${args.emdb}/cell?detail=4`, args.mesh);

src/examples/alpha-orbitals/controls.tsx

@@ -4,16 +4,16 @@
  * @author David Sehnal <david.sehnal@gmail.com>
  */
 
-import * as ReactDOM from 'react-dom';
+import { createRoot } from 'react-dom/client';
 import { AlphaOrbitalsExample } from '.';
 import { ParameterControls } from '../../mol-plugin-ui/controls/parameters';
 import { useBehavior } from '../../mol-plugin-ui/hooks/use-behavior';
 import { PluginContextContainer } from '../../mol-plugin-ui/plugin';
 
 export function mountControls(orbitals: AlphaOrbitalsExample, parent: Element) {
-    ReactDOM.render(<PluginContextContainer plugin={orbitals.plugin}>
+    createRoot(parent).render(<PluginContextContainer plugin={orbitals.plugin}>
         <Controls orbitals={orbitals} />
-    </PluginContextContainer>, parent);
+    </PluginContextContainer>);
 }
 
 function Controls({ orbitals }: { orbitals: AlphaOrbitalsExample }) {

src/examples/alpha-orbitals/index.html

@@ -55,7 +55,19 @@
             </a>
         </div>
         <script>
+            function getParam(name, regex) {
+                var r = new RegExp(name + '=' + '(' + regex + ')[&]?', 'i');
+                return decodeURIComponent(((window.location.search || '').match(r) || [])[1] || '');
+            }
+
+            var debugMode = getParam('debug-mode', '[^&]+').trim() === '1';
+            if (debugMode) AlphaOrbitalsExample.setDebugMode(debugMode);
+
+            var timingMode = getParam('timing-mode', '[^&]+').trim() === '1';
+            if (timingMode) AlphaOrbitalsExample.setTimingMode(timingMode);
+
             AlphaOrbitalsExample.init('app')
         </script>
+        <!-- __MOLSTAR_ANALYTICS__ -->
     </body>
 </html>

src/examples/alpha-orbitals/index.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -11,7 +11,7 @@ import { SphericalBasisOrder } from '../../extensions/alpha-orbitals/spherical-f
 import { BasisAndOrbitals, CreateOrbitalDensityVolume, CreateOrbitalRepresentation3D, CreateOrbitalVolume, StaticBasisAndOrbitals } from '../../extensions/alpha-orbitals/transforms';
 import { canComputeGrid3dOnGPU } from '../../mol-gl/compute/grid3d';
 import { PluginStateObject } from '../../mol-plugin-state/objects';
-import { createPluginAsync } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { DefaultPluginUISpec } from '../../mol-plugin-ui/spec';
 import { PluginCommands } from '../../mol-plugin/commands';
@@ -25,6 +25,8 @@ import { DemoMoleculeSDF, DemoOrbitals } from './example-data';
 import './index.html';
 require('mol-plugin-ui/skin/light.scss');
 
+import { setDebugMode, setTimingMode, consoleStats } from '../../mol-util/debug';
+
 interface DemoInput {
     moleculeSdf: string,
     basis: Basis,
@@ -54,7 +56,7 @@ export class AlphaOrbitalsExample {
 
     async init(target: string | HTMLElement) {
         const defaultSpec = DefaultPluginUISpec();
-        this.plugin = await createPluginAsync(typeof target === 'string' ? document.getElementById(target)! : target, {
+        this.plugin = await createPluginUI(typeof target === 'string' ? document.getElementById(target)! : target, {
             ...defaultSpec,
             layout: {
                 initial: {
@@ -67,7 +69,7 @@ export class AlphaOrbitalsExample {
             },
             canvas3d: {
                 camera: {
-                    helper: { axes: { name: 'off', params: { } } }
+                    helper: { axes: { name: 'off', params: {} } }
                 }
             },
             config: [
@@ -97,7 +99,7 @@ export class AlphaOrbitalsExample {
     }
 
     readonly params = new BehaviorSubject<ParamDefinition.For<Params>>({} as any);
-    readonly state = new BehaviorSubject<Params>({ show: { name: 'orbital', params: { index: 32 } }, isoValue: 1, gpuSurface: false });
+    readonly state = new BehaviorSubject<Params>({ show: { name: 'orbital', params: { index: 32 } }, isoValue: 1, gpuSurface: true });
 
     private selectors?: Selectors = void 0;
     private basis?: StateObjectSelector<BasisAndOrbitals> = void 0;
@@ -170,12 +172,11 @@ export class AlphaOrbitalsExample {
         return {
             alpha: 0.85,
             color,
-            directVolume: this.state.value.gpuSurface,
             kind,
             relativeIsovalue: this.state.value.isoValue,
             pickable: false,
             xrayShaded: true,
-            tryUseGpu: false
+            tryUseGpu: true
         };
     }
 
@@ -219,4 +220,7 @@ export class AlphaOrbitalsExample {
     }
 }
 
-(window as any).AlphaOrbitalsExample = new AlphaOrbitalsExample();
+(window as any).AlphaOrbitalsExample = new AlphaOrbitalsExample();
+(window as any).AlphaOrbitalsExample.setDebugMode = setDebugMode;
+(window as any).AlphaOrbitalsExample.setTimingMode = setTimingMode;
+(window as any).AlphaOrbitalsExample.consoleStats = consoleStats;

src/examples/basic-wrapper/index.html

@@ -69,8 +69,9 @@
             $('format').value = format;
             $('format').onchange = function (e) { format = e.target.value; }
 
-            BasicMolStarWrapper.init('app' /** or document.getElementById('app') */);
-            BasicMolStarWrapper.setBackground(0xffffff);
+            BasicMolStarWrapper.init('app' /** or document.getElementById('app') */).then(() => {
+                BasicMolStarWrapper.setBackground(0xffffff);
+            });
 
             addControl('Load Asym Unit', () => BasicMolStarWrapper.load({ url: url, format: format }));
             addControl('Load Assembly', () => BasicMolStarWrapper.load({ url: url, format: format, assemblyId: assemblyId }));

src/examples/basic-wrapper/index.ts

@@ -9,7 +9,7 @@ import { EmptyLoci } from '../../mol-model/loci';
 import { StructureSelection } from '../../mol-model/structure';
 import { AnimateModelIndex } from '../../mol-plugin-state/animation/built-in/model-index';
 import { BuiltInTrajectoryFormat } from '../../mol-plugin-state/formats/trajectory';
-import { createPlugin } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { DefaultPluginUISpec } from '../../mol-plugin-ui/spec';
 import { PluginCommands } from '../../mol-plugin/commands';
@@ -28,8 +28,8 @@ type LoadParams = { url: string, format?: BuiltInTrajectoryFormat, isBinary?: bo
 class BasicWrapper {
     plugin: PluginUIContext;
 
-    init(target: string | HTMLElement) {
-        this.plugin = createPlugin(typeof target === 'string' ? document.getElementById(target)! : target, {
+    async init(target: string | HTMLElement) {
+        this.plugin = await createPluginUI(typeof target === 'string' ? document.getElementById(target)! : target, {
             ...DefaultPluginUISpec(),
             layout: {
                 initial: {
@@ -46,6 +46,14 @@ class BasicWrapper {
         this.plugin.representation.structure.themes.colorThemeRegistry.add(CustomColorThemeProvider);
         this.plugin.managers.lociLabels.addProvider(StripedResidues.labelProvider!);
         this.plugin.customModelProperties.register(StripedResidues.propertyProvider, true);
+
+        this.plugin.managers.dragAndDrop.addHandler('custom-wrapper', (files) => {
+            if (files.some(f => f.name.toLowerCase().endsWith('.testext'))) {
+                console.log('.testext File dropped');
+                return true;
+            }
+            return false;
+        });
     }
 
     async load({ url, format = 'mmcif', isBinary = false, assemblyId = '' }: LoadParams) {
@@ -60,7 +68,7 @@ class BasicWrapper {
                 params: { id: assemblyId }
             } : {
                 name: 'model',
-                params: { }
+                params: {}
             },
             showUnitcell: false,
             representationPreset: 'auto'
@@ -74,12 +82,20 @@ class BasicWrapper {
     toggleSpin() {
         if (!this.plugin.canvas3d) return;
 
+        const trackball = this.plugin.canvas3d.props.trackball;
         PluginCommands.Canvas3D.SetSettings(this.plugin, {
-            settings: props => {
-                props.trackball.spin = !props.trackball.spin;
+            settings: {
+                trackball: {
+                    ...trackball,
+                    animate: trackball.animate.name === 'spin'
+                        ? { name: 'off', params: {} }
+                        : { name: 'spin', params: { speed: 1 } }
+                }
             }
         });
-        if (!this.plugin.canvas3d.props.trackball.spin) PluginCommands.Camera.Reset(this.plugin, {});
+        if (this.plugin.canvas3d.props.trackball.animate.name !== 'spin') {
+            PluginCommands.Camera.Reset(this.plugin, {});
+        }
     }
 
     private animateModelIndexTargetFps() {
@@ -95,7 +111,7 @@ class BasicWrapper {
             loop: () => { this.plugin.managers.animation.play(AnimateModelIndex, { duration: { name: 'computed', params: { targetFps: this.animateModelIndexTargetFps() } }, mode: { name: 'loop', params: { direction: 'forward' } } }); },
             stop: () => this.plugin.managers.animation.stop()
         }
-    }
+    };
 
     coloring = {
         applyStripes: async () => {
@@ -119,7 +135,7 @@ class BasicWrapper {
                 }
             });
         }
-    }
+    };
 
     interactivity = {
         highlightOn: () => {
@@ -137,7 +153,7 @@ class BasicWrapper {
         clearHighlight: () => {
             this.plugin.managers.interactivity.lociHighlights.highlightOnly({ loci: EmptyLoci });
         }
-    }
+    };
 
     tests = {
         staticSuperposition: async () => {
@@ -168,7 +184,7 @@ class BasicWrapper {
             PluginCommands.Toast.Hide(this.plugin, { key: 'toast-1' });
             PluginCommands.Toast.Hide(this.plugin, { key: 'toast-2' });
         }
-    }
+    };
 }
 
 (window as any).BasicMolStarWrapper = new BasicWrapper();

src/examples/domain-annotation-server/mapping.ts

@@ -38,7 +38,7 @@ type MappingRow = Table.Row<S.mapping>;
 
 function writeDomain(enc: CifWriter.Encoder, domain: DomainAnnotation | undefined) {
     if (!domain) return;
-    enc.writeCategory({ name: `pdbx_${domain.name}_domain_annotation`, instance: () =>  CifWriter.Category.ofTable(domain.domains) });
+    enc.writeCategory({ name: `pdbx_${domain.name}_domain_annotation`, instance: () => CifWriter.Category.ofTable(domain.domains) });
     enc.writeCategory({ name: `pdbx_${domain.name}_domain_mapping`, instance: () => CifWriter.Category.ofTable(domain.mappings) });
 }
 

src/examples/domain-annotation-server/server.ts

@@ -15,7 +15,7 @@ async function getMappings(id: string) {
 };
 
 
-let PORT = process.env.port || 1338;
+const PORT = process.env.port || 1338;
 
 const app = express();
 

src/examples/image-renderer/index.ts

@@ -0,0 +1,94 @@
+/**
+ * Copyright (c) 2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Adam Midlik <midlik@gmail.com>
+ *
+ * Example command-line application generating images of PDB structures
+ * Build: npm install --no-save gl jpeg-js pngjs  // these packages are not listed in dependencies for performance reasons
+ *        npm run build
+ * Run:   node lib/commonjs/examples/image-renderer 1cbs ../outputs_1cbs/
+ */
+
+import { ArgumentParser } from 'argparse';
+import fs from 'fs';
+import path from 'path';
+import gl from 'gl';
+import pngjs from 'pngjs';
+import jpegjs from 'jpeg-js';
+
+import { Download, ParseCif } from '../../mol-plugin-state/transforms/data';
+import { ModelFromTrajectory, StructureComponent, StructureFromModel, TrajectoryFromMmCif } from '../../mol-plugin-state/transforms/model';
+import { StructureRepresentation3D } from '../../mol-plugin-state/transforms/representation';
+import { HeadlessPluginContext } from '../../mol-plugin/headless-plugin-context';
+import { DefaultPluginSpec } from '../../mol-plugin/spec';
+import { ExternalModules, STYLIZED_POSTPROCESSING } from '../../mol-plugin/util/headless-screenshot';
+import { setFSModule } from '../../mol-util/data-source';
+
+
+setFSModule(fs);
+
+interface Args {
+    pdbId: string,
+    outDirectory: string
+}
+
+function parseArguments(): Args {
+    const parser = new ArgumentParser({ description: 'Example command-line application generating images of PDB structures' });
+    parser.add_argument('pdbId', { help: 'PDB identifier' });
+    parser.add_argument('outDirectory', { help: 'Directory for outputs' });
+    const args = parser.parse_args();
+    return { ...args };
+}
+
+async function main() {
+    const args = parseArguments();
+    const url = `https://www.ebi.ac.uk/pdbe/entry-files/download/${args.pdbId}.bcif`;
+    console.log('PDB ID:', args.pdbId);
+    console.log('Source URL:', url);
+    console.log('Outputs:', args.outDirectory);
+
+    // Create a headless plugin
+    const externalModules: ExternalModules = { gl, pngjs, 'jpeg-js': jpegjs };
+    const plugin = new HeadlessPluginContext(externalModules, DefaultPluginSpec(), { width: 800, height: 800 });
+    await plugin.init();
+
+    // Download and visualize data in the plugin
+    const update = plugin.build();
+    const structure = update.toRoot()
+        .apply(Download, { url, isBinary: true })
+        .apply(ParseCif)
+        .apply(TrajectoryFromMmCif)
+        .apply(ModelFromTrajectory)
+        .apply(StructureFromModel);
+    const polymer = structure.apply(StructureComponent, { type: { name: 'static', params: 'polymer' } });
+    const ligand = structure.apply(StructureComponent, { type: { name: 'static', params: 'ligand' } });
+    polymer.apply(StructureRepresentation3D, {
+        type: { name: 'cartoon', params: { alpha: 1 } },
+        colorTheme: { name: 'sequence-id', params: {} },
+    });
+    ligand.apply(StructureRepresentation3D, {
+        type: { name: 'ball-and-stick', params: { sizeFactor: 1 } },
+        colorTheme: { name: 'element-symbol', params: { carbonColor: { name: 'element-symbol', params: {} } } },
+        sizeTheme: { name: 'physical', params: {} },
+    });
+    await update.commit();
+
+    // Export images
+    fs.mkdirSync(args.outDirectory, { recursive: true });
+    await plugin.saveImage(path.join(args.outDirectory, 'basic.png'));
+    await plugin.saveImage(path.join(args.outDirectory, 'basic.jpg'));
+    await plugin.saveImage(path.join(args.outDirectory, 'large.png'), { width: 1600, height: 1200 });
+    await plugin.saveImage(path.join(args.outDirectory, 'large.jpg'), { width: 1600, height: 1200 });
+    await plugin.saveImage(path.join(args.outDirectory, 'stylized.png'), undefined, STYLIZED_POSTPROCESSING);
+    await plugin.saveImage(path.join(args.outDirectory, 'stylized.jpg'), undefined, STYLIZED_POSTPROCESSING);
+    await plugin.saveImage(path.join(args.outDirectory, 'stylized-compressed-jpg.jpg'), undefined, STYLIZED_POSTPROCESSING, undefined, 10);
+
+    // Export state loadable in Mol* Viewer
+    await plugin.saveStateSnapshot(path.join(args.outDirectory, 'molstar-state.molj'));
+
+    // Cleanup
+    await plugin.clear();
+    plugin.dispose();
+}
+
+main();

src/examples/lighting/index.html

@@ -45,8 +45,9 @@
         <div id='controls'></div>
         <div id="app"></div>
         <script>
-            LightingDemo.init('app')
-            LightingDemo.load({ url: 'https://models.rcsb.org/4KTC.bcif', assemblyId: '1' }, 5, 1.3)
+            LightingDemo.init('app').then(() => {
+                LightingDemo.load({ url: 'https://models.rcsb.org/4KTC.bcif', assemblyId: '1' }, 5, 1.3);
+            });
 
             addHeader('Example PDB IDs');
             addControl('4KTC', () => LightingDemo.load({ url: 'https://models.rcsb.org/4KTC.bcif', assemblyId: '1' }, 5, 1.3));
@@ -83,5 +84,6 @@
                 $('controls').appendChild(h);
             }
         </script>
+        <!-- __MOLSTAR_ANALYTICS__ -->
     </body>
 </html>

src/examples/lighting/index.ts

@@ -1,59 +1,103 @@
 /**
- * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
 import { Canvas3DProps } from '../../mol-canvas3d/canvas3d';
 import { BuiltInTrajectoryFormat } from '../../mol-plugin-state/formats/trajectory';
-import { createPlugin } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { DefaultPluginUISpec } from '../../mol-plugin-ui/spec';
 import { PluginCommands } from '../../mol-plugin/commands';
 import { Asset } from '../../mol-util/assets';
+import { Color } from '../../mol-util/color';
 import './index.html';
 require('mol-plugin-ui/skin/light.scss');
 
 type LoadParams = { url: string, format?: BuiltInTrajectoryFormat, isBinary?: boolean, assemblyId?: string }
 
-type _Preset = Pick<Canvas3DProps, 'multiSample' | 'postprocessing' | 'renderer'>
+type _Preset = Pick<Canvas3DProps, 'postprocessing' | 'renderer'>
 type Preset = { [K in keyof _Preset]: Partial<_Preset[K]> }
 
 const Canvas3DPresets = {
-    illustrative: <Preset> {
-        multiSample: {
-            mode: 'temporal' as Canvas3DProps['multiSample']['mode']
-        },
-        postprocessing: {
-            occlusion: { name: 'on', params: { samples: 32, radius: 6, bias: 1.4, blurKernelSize: 15 } },
-            outline: { name: 'on', params: { scale: 1, threshold: 0.1 } }
-        },
-        renderer: {
-            style: { name: 'flat', params: {} }
+    illustrative: {
+        canvas3d: <Preset>{
+            postprocessing: {
+                occlusion: {
+                    name: 'on',
+                    params: {
+                        samples: 32,
+                        multiScale: { name: 'off', params: {} },
+                        radius: 5,
+                        bias: 0.8,
+                        blurKernelSize: 15,
+                        resolutionScale: 1,
+                        color: Color(0x000000),
+                    }
+                },
+                outline: {
+                    name: 'on',
+                    params: {
+                        scale: 1,
+                        threshold: 0.33,
+                        color: Color(0x000000),
+                        includeTransparent: true,
+                    }
+                },
+                shadow: {
+                    name: 'off',
+                    params: {}
+                },
+            },
+            renderer: {
+                ambientIntensity: 1.0,
+                light: []
+            }
         }
     },
-    occlusion: <Preset> {
-        multiSample: {
-            mode: 'temporal' as Canvas3DProps['multiSample']['mode']
-        },
-        postprocessing: {
-            occlusion: { name: 'on', params: { samples: 32, radius: 6, bias: 1.4, blurKernelSize: 15 } },
-            outline: { name: 'off', params: { } }
-        },
-        renderer: {
-            style: { name: 'matte', params: {} }
+    occlusion: {
+        canvas3d: <Preset>{
+            postprocessing: {
+                occlusion: {
+                    name: 'on',
+                    params: {
+                        samples: 32,
+                        multiScale: { name: 'off', params: {} },
+                        radius: 5,
+                        bias: 0.8,
+                        blurKernelSize: 15,
+                        resolutionScale: 1,
+                    }
+                },
+                outline: {
+                    name: 'off',
+                    params: {}
+                },
+                shadow: {
+                    name: 'off',
+                    params: {}
+                },
+            },
+            renderer: {
+                ambientIntensity: 0.4,
+                light: [{ inclination: 180, azimuth: 0, color: Color.fromNormalizedRgb(1.0, 1.0, 1.0),
+                    intensity: 0.6 }]
+            }
         }
     },
-    standard: <Preset> {
-        multiSample: {
-            mode: 'off' as Canvas3DProps['multiSample']['mode']
-        },
-        postprocessing: {
-            occlusion: { name: 'off', params: { } },
-            outline: { name: 'off', params: { } }
-        },
-        renderer: {
-            style: { name: 'matte', params: {} }
+    standard: {
+        canvas3d: <Preset>{
+            postprocessing: {
+                occlusion: { name: 'off', params: {} },
+                outline: { name: 'off', params: {} },
+                shadow: { name: 'off', params: {} },
+            },
+            renderer: {
+                ambientIntensity: 0.4,
+                light: [{ inclination: 180, azimuth: 0, color: Color.fromNormalizedRgb(1.0, 1.0, 1.0),
+                    intensity: 0.6 }]
+            }
         }
     }
 };
@@ -68,8 +112,8 @@ class LightingDemo {
     private bias = 1.1;
     private preset: Canvas3DPreset = 'illustrative';
 
-    init(target: string | HTMLElement) {
-        this.plugin = createPlugin(typeof target === 'string' ? document.getElementById(target)! : target, {
+    async init(target: string | HTMLElement) {
+        this.plugin = await createPluginUI(typeof target === 'string' ? document.getElementById(target)! : target, {
             ...DefaultPluginUISpec(),
             layout: {
                 initial: {
@@ -87,25 +131,23 @@ class LightingDemo {
 
     setPreset(preset: Canvas3DPreset) {
         const props = Canvas3DPresets[preset];
-        if (props.postprocessing.occlusion?.name === 'on') {
-            props.postprocessing.occlusion.params.radius = this.radius;
-            props.postprocessing.occlusion.params.bias = this.bias;
+        if (props.canvas3d.postprocessing.occlusion?.name === 'on') {
+            props.canvas3d.postprocessing.occlusion.params.radius = this.radius;
+            props.canvas3d.postprocessing.occlusion.params.bias = this.bias;
         }
-        PluginCommands.Canvas3D.SetSettings(this.plugin, { settings: {
-            ...props,
-            multiSample: {
-                ...this.plugin.canvas3d!.props.multiSample,
-                ...props.multiSample
-            },
-            renderer: {
-                ...this.plugin.canvas3d!.props.renderer,
-                ...props.renderer
-            },
-            postprocessing: {
-                ...this.plugin.canvas3d!.props.postprocessing,
-                ...props.postprocessing
-            },
-        }});
+        PluginCommands.Canvas3D.SetSettings(this.plugin, {
+            settings: {
+                ...props,
+                renderer: {
+                    ...this.plugin.canvas3d!.props.renderer,
+                    ...props.canvas3d.renderer
+                },
+                postprocessing: {
+                    ...this.plugin.canvas3d!.props.postprocessing,
+                    ...props.canvas3d.postprocessing
+                },
+            }
+        });
     }
 
     async load({ url, format = 'mmcif', isBinary = true, assemblyId = '' }: LoadParams, radius: number, bias: number) {
@@ -114,7 +156,7 @@ class LightingDemo {
         const data = await this.plugin.builders.data.download({ url: Asset.Url(url), isBinary }, { state: { isGhost: true } });
         const trajectory = await this.plugin.builders.structure.parseTrajectory(data, format);
         const model = await this.plugin.builders.structure.createModel(trajectory);
-        const structure = await this.plugin.builders.structure.createStructure(model, assemblyId ? { name: 'assembly', params: { id: assemblyId } } : { name: 'model', params: { } });
+        const structure = await this.plugin.builders.structure.createStructure(model, assemblyId ? { name: 'assembly', params: { id: assemblyId } } : { name: 'model', params: {} });
 
         const polymer = await this.plugin.builders.structure.tryCreateComponentStatic(structure, 'polymer');
         if (polymer) await this.plugin.builders.structure.representation.addRepresentation(polymer, { type: 'spacefill', color: 'illustrative' });

src/examples/proteopedia-wrapper/index.html

@@ -103,10 +103,11 @@
 
             PluginWrapper.init('app' /** or document.getElementById('app') */, {
                 customColorList: CustomColors
+            }).then(() => {
+                PluginWrapper.setBackground(0xffffff);
+                loadAndSnapshot({ url: url, format: format, isBinary: isBinary, assemblyId: assemblyId, representationStyle: representationStyle });
+                PluginWrapper.toggleSpin();
             });
-            PluginWrapper.setBackground(0xffffff);
-            loadAndSnapshot({ url: url, format: format, isBinary: isBinary, assemblyId: assemblyId, representationStyle: representationStyle });
-            PluginWrapper.toggleSpin();
 
             PluginWrapper.events.modelInfo.subscribe(function (info) {
                 console.log('Model Info', info);

src/examples/proteopedia-wrapper/index.ts

@@ -10,7 +10,7 @@ import { AnimateModelIndex } from '../../mol-plugin-state/animation/built-in/mod
 import { createStructureRepresentationParams } from '../../mol-plugin-state/helpers/structure-representation-params';
 import { PluginStateObject, PluginStateObject as PSO } from '../../mol-plugin-state/objects';
 import { StateTransforms } from '../../mol-plugin-state/transforms';
-import { createPlugin } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { DefaultPluginUISpec } from '../../mol-plugin-ui/spec';
 import { CreateVolumeStreamingInfo, InitVolumeStreaming } from '../../mol-plugin/behavior/dynamic/volume-streaming/transformers';
@@ -43,10 +43,10 @@ class MolStarProteopediaWrapper {
 
     plugin: PluginUIContext;
 
-    init(target: string | HTMLElement, options?: {
+    async init(target: string | HTMLElement, options?: {
         customColorList?: number[]
     }) {
-        this.plugin = createPlugin(typeof target === 'string' ? document.getElementById(target)! : target, {
+        this.plugin = await createPluginUI(typeof target === 'string' ? document.getElementById(target)! : target, {
             ...DefaultPluginUISpec(),
             animations: [
                 AnimateModelIndex
@@ -95,7 +95,7 @@ class MolStarProteopediaWrapper {
                 params: { id: assemblyId }
             } : {
                 name: 'model' as const,
-                params: { }
+                params: {}
             }
         };
 
@@ -113,7 +113,7 @@ class MolStarProteopediaWrapper {
         const structure = this.getObj<PluginStateObject.Molecule.Structure>(StateElements.Assembly);
         if (!structure) return;
 
-        const style = _style || { };
+        const style = _style || {};
 
         const update = this.state.build();
 
@@ -229,7 +229,7 @@ class MolStarProteopediaWrapper {
                     params: { id: asmId }
                 } : {
                     name: 'model' as const,
-                    params: { }
+                    params: {}
                 }
             };
             tree.to(StateElements.Assembly).update(StateTransforms.Model.StructureFromModel, p => ({ ...p, ...props }));
@@ -250,13 +250,22 @@ class MolStarProteopediaWrapper {
     setBackground(color: number) {
         if (!this.plugin.canvas3d) return;
         const renderer = this.plugin.canvas3d.props.renderer;
-        PluginCommands.Canvas3D.SetSettings(this.plugin, { settings: { renderer: { ...renderer,  backgroundColor: Color(color) } } });
+        PluginCommands.Canvas3D.SetSettings(this.plugin, { settings: { renderer: { ...renderer, backgroundColor: Color(color) } } });
     }
 
     toggleSpin() {
         if (!this.plugin.canvas3d) return;
         const trackball = this.plugin.canvas3d.props.trackball;
-        PluginCommands.Canvas3D.SetSettings(this.plugin, { settings: { trackball: { ...trackball, spin: !trackball.spin } } });
+        PluginCommands.Canvas3D.SetSettings(this.plugin, {
+            settings: {
+                trackball: {
+                    ...trackball,
+                    animate: trackball.animate.name === 'spin'
+                        ? { name: 'off', params: {} }
+                        : { name: 'spin', params: { speed: 1 } }
+                }
+            }
+        });
     }
 
     viewport = {
@@ -269,8 +278,8 @@ class MolStarProteopediaWrapper {
 
     camera = {
         toggleSpin: () => this.toggleSpin(),
-        resetPosition: () => PluginCommands.Camera.Reset(this.plugin, { })
-    }
+        resetPosition: () => PluginCommands.Camera.Reset(this.plugin, {})
+    };
 
     private animateModelIndexTargetFps() {
         return Math.max(1, this.animate.modelIndex.targetFps | 0);
@@ -285,7 +294,7 @@ class MolStarProteopediaWrapper {
             loop: () => { this.plugin.managers.animation.play(AnimateModelIndex, { duration: { name: 'computed', params: { targetFps: this.animateModelIndexTargetFps() } }, mode: { name: 'loop', params: { direction: 'forward' } } }); },
             stop: () => this.plugin.managers.animation.stop()
         }
-    }
+    };
 
     coloring = {
         evolutionaryConservation: async (params?: { sequence?: boolean, het?: boolean, keepStyle?: boolean }) => {
@@ -306,7 +315,7 @@ class MolStarProteopediaWrapper {
 
             await PluginCommands.State.Update(this.plugin, { state, tree });
         }
-    }
+    };
 
     private experimentalDataElement?: Element = void 0;
     experimentalData = {
@@ -330,17 +339,17 @@ class MolStarProteopediaWrapper {
                 this.experimentalDataElement = void 0;
             }
         }
-    }
+    };
 
     hetGroups = {
         reset: () => {
             const update = this.state.build().delete(StateElements.HetGroupFocusGroup);
             PluginCommands.State.Update(this.plugin, { state: this.state, tree: update });
-            PluginCommands.Camera.Reset(this.plugin, { });
+            PluginCommands.Camera.Reset(this.plugin, {});
         },
         focusFirst: async (compId: string, options?: { hideLabels: boolean, doNotLabelWaters: boolean }) => {
             if (!this.state.transforms.has(StateElements.Assembly)) return;
-            await PluginCommands.Camera.Reset(this.plugin, { });
+            await PluginCommands.Camera.Reset(this.plugin, {});
 
             const update = this.state.build();
 
@@ -397,7 +406,7 @@ class MolStarProteopediaWrapper {
             const snapshot = this.plugin.canvas3d!.camera.getFocus(sphere.center, radius);
             PluginCommands.Camera.SetSnapshot(this.plugin, { snapshot, durationMs: 250 });
         }
-    }
+    };
 
     snapshot = {
         get: (params?: PluginState.SnapshotParams) => {
@@ -420,7 +429,7 @@ class MolStarProteopediaWrapper {
             }
         }
 
-    }
+    };
 }
 
 (window as any).MolStarProteopediaWrapper = MolStarProteopediaWrapper;

src/extensions/alpha-orbitals/_spec/collocation.spec.ts

@@ -50,7 +50,7 @@ const _testBasis: Basis = {
                 0.025886090588624934,
                 0.019164790004065606,
                 -0.013539970104105408
-            ] as Vec3,
+            ],
             'shells': [
                 {
                     'angularMomentum': [0],
@@ -101,7 +101,7 @@ const _testBasis: Basis = {
                 0.5082729578468134,
                 1.6880351220025265,
                 0.4963443067810461
-            ] as Vec3,
+            ],
             'shells': [
                 {
                     'angularMomentum': [0],
@@ -158,7 +158,7 @@ const _testBasis: Basis = {
                 1.1367367844436005,
                 -0.47018519422670163,
                 -1.356802622574504
-            ] as Vec3,
+            ],
             'shells': [
                 {
                     'angularMomentum': [0],

src/extensions/alpha-orbitals/collocation.ts

@@ -53,7 +53,7 @@ export async function sphericalCollocation(
                     L,
                     shell.coefficients[amIndex++],
                     shell.exponents,
-                    atom.center,
+                    atom.center as unknown as Vec3,
                     cutoffThreshold,
                     alpha
                 );

src/extensions/alpha-orbitals/data-model.ts

@@ -22,7 +22,7 @@ export interface SphericalElectronShell {
 export interface Basis {
     atoms: {
         // in Bohr units!
-        center: Vec3;
+        center: [number, number, number];
         shells: SphericalElectronShell[];
     }[];
 }
@@ -78,7 +78,7 @@ export function initCubeGrid(params: CubeGridComputationParams): CubeGridInfo {
     const count = geometry.length;
     const box = Box3D.expand(
         Box3D(),
-        Box3D.fromVec3Array(Box3D(), geometry),
+        Box3D.fromVec3Array(Box3D(), geometry as unknown as Vec3[]),
         Vec3.create(expand, expand, expand)
     );
     const size = Box3D.size(Vec3(), box);

src/extensions/alpha-orbitals/density.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -8,6 +8,7 @@ import { sortArray } from '../../mol-data/util';
 import { canComputeGrid3dOnGPU } from '../../mol-gl/compute/grid3d';
 import { WebGLContext } from '../../mol-gl/webgl/context';
 import { Task } from '../../mol-task';
+import { isTimingMode } from '../../mol-util/debug';
 import { AlphaOrbital, createGrid, CubeGrid, CubeGridComputationParams, initCubeGrid } from './data-model';
 import { gpuComputeAlphaOrbitalsDensityGridValues } from './gpu/compute';
 
@@ -19,9 +20,9 @@ export function createSphericalCollocationDensityGrid(
 
         let matrix: Float32Array;
         if (canComputeGrid3dOnGPU(webgl)) {
-            // console.time('gpu');
-            matrix = await gpuComputeAlphaOrbitalsDensityGridValues(ctx, webgl!, cubeGrid, orbitals);
-            // console.timeEnd('gpu');
+            if (isTimingMode) webgl.timer.mark('createSphericalCollocationDensityGrid');
+            matrix = await gpuComputeAlphaOrbitalsDensityGridValues(ctx, webgl, cubeGrid, orbitals);
+            if (isTimingMode) webgl.timer.markEnd('createSphericalCollocationDensityGrid');
         } else {
             throw new Error('Missing OES_texture_float WebGL extension.');
         }

src/extensions/alpha-orbitals/orbitals.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * Inspired by https://github.com/dgasmith/gau2grid.
  *
@@ -10,12 +10,11 @@ import { sortArray } from '../../mol-data/util';
 import { canComputeGrid3dOnGPU } from '../../mol-gl/compute/grid3d';
 import { WebGLContext } from '../../mol-gl/webgl/context';
 import { Task } from '../../mol-task';
+import { isTimingMode } from '../../mol-util/debug';
 import { sphericalCollocation } from './collocation';
 import { AlphaOrbital, createGrid, CubeGrid, CubeGridComputationParams, initCubeGrid } from './data-model';
 import { gpuComputeAlphaOrbitalsGridValues } from './gpu/compute';
 
-// setDebugMode(true);
-
 export function createSphericalCollocationGrid(
     params: CubeGridComputationParams, orbital: AlphaOrbital, webgl?: WebGLContext
 ): Task<CubeGrid> {
@@ -24,9 +23,9 @@ export function createSphericalCollocationGrid(
 
         let matrix: Float32Array;
         if (canComputeGrid3dOnGPU(webgl)) {
-            // console.time('gpu');
-            matrix = await gpuComputeAlphaOrbitalsGridValues(ctx, webgl!, cubeGrid, orbital);
-            // console.timeEnd('gpu');
+            if (isTimingMode) webgl.timer.mark('createSphericalCollocationGrid');
+            matrix = await gpuComputeAlphaOrbitalsGridValues(ctx, webgl, cubeGrid, orbital);
+            if (isTimingMode) webgl.timer.markEnd('createSphericalCollocationGrid');
         } else {
             // console.time('cpu');
             matrix = await sphericalCollocation(cubeGrid, orbital, ctx);

src/extensions/alpha-orbitals/transforms.ts

@@ -166,7 +166,6 @@ export const CreateOrbitalRepresentation3D = PluginStateTransform.BuiltIn({
     from: PluginStateObject.Volume.Data,
     to: PluginStateObject.Volume.Representation3D,
     params: {
-        directVolume: PD.Boolean(false),
         relativeIsovalue: PD.Numeric(1, { min: 0.01, max: 5, step: 0.01 }),
         kind: PD.Select<'positive' | 'negative'>('positive', [['positive', 'Positive'], ['negative', 'Negative']]),
         color: PD.Color(ColorNames.blue),
@@ -217,19 +216,7 @@ function volumeParams(plugin: PluginContext, volume: PluginStateObject.Volume.Da
 
     const value = isovalues[params.kind];
 
-    return createVolumeRepresentationParams(plugin, volume.data, params.directVolume ? {
-        type: 'direct-volume',
-        typeParams: {
-            alpha: params.alpha,
-            renderMode: {
-                name: 'isosurface',
-                params: { isoValue: { kind: 'absolute', absoluteValue: (value ?? 1000) * params.relativeIsovalue }, singleLayer: false }
-            },
-            xrayShaded: params.xrayShaded
-        },
-        color: 'uniform',
-        colorParams: { value: params.color }
-    } : {
+    return createVolumeRepresentationParams(plugin, volume.data, {
         type: 'isosurface',
         typeParams: { isoValue: { kind: 'absolute', absoluteValue: (value ?? 1000) * params.relativeIsovalue }, alpha: params.alpha, xrayShaded: params.xrayShaded, tryUseGpu: params.tryUseGpu },
         color: 'uniform',

src/extensions/anvil/algorithm.ts

@@ -39,22 +39,34 @@ interface ANVILContext {
 };
 
 export const ANVILParams = {
-    numberOfSpherePoints: PD.Numeric(140, { min: 35, max: 700, step: 1 }, { description: 'Number of spheres/directions to test for membrane placement. Original value is 350.' }),
+    numberOfSpherePoints: PD.Numeric(175, { min: 35, max: 700, step: 1 }, { description: 'Number of spheres/directions to test for membrane placement. Original value is 350.' }),
     stepSize: PD.Numeric(1, { min: 0.25, max: 4, step: 0.25 }, { description: 'Thickness of membrane slices that will be tested' }),
-    minThickness: PD.Numeric(20, { min: 10, max: 30, step: 1}, { description: 'Minimum membrane thickness used during refinement' }),
-    maxThickness: PD.Numeric(40, { min: 30, max: 50, step: 1}, { description: 'Maximum membrane thickness used during refinement' }),
+    minThickness: PD.Numeric(20, { min: 10, max: 30, step: 1 }, { description: 'Minimum membrane thickness used during refinement' }),
+    maxThickness: PD.Numeric(40, { min: 30, max: 50, step: 1 }, { description: 'Maximum membrane thickness used during refinement' }),
     asaCutoff: PD.Numeric(40, { min: 10, max: 100, step: 1 }, { description: 'Relative ASA cutoff above which residues will be considered' }),
-    adjust: PD.Numeric(14, { min: 0, max: 30, step: 1 }, { description: 'Minimum length of membrane-spanning regions (original values: 14 for alpha-helices and 5 for beta sheets). Set to 0 to not optimize membrane thickness.' })
+    adjust: PD.Numeric(14, { min: 0, max: 30, step: 1 }, { description: 'Minimum length of membrane-spanning regions (original values: 14 for alpha-helices and 5 for beta sheets). Set to 0 to not optimize membrane thickness.' }),
+    tmdetDefinition: PD.Boolean(false, { description: `Use TMDET's classification of membrane-favoring amino acids. TMDET's classification shows better performance on porins and other beta-barrel structures.` })
 };
 export type ANVILParams = typeof ANVILParams
 export type ANVILProps = PD.Values<ANVILParams>
 
+/** ANVIL-specific (not general) definition of membrane-favoring amino acids */
+const ANVIL_DEFINITION = new Set(['ALA', 'CYS', 'GLY', 'HIS', 'ILE', 'LEU', 'MET', 'PHE', 'SER', 'TRP', 'VAL']);
+/** TMDET-specific (not general) definition of membrane-favoring amino acids */
+const TMDET_DEFINITION = new Set(['LEU', 'ILE', 'VAL', 'PHE', 'MET', 'GLY', 'TRP', 'TYR']);
+
 /**
  * Implements:
  * Membrane positioning for high- and low-resolution protein structures through a binary classification approach
  * Guillaume Postic, Yassine Ghouzam, Vincent Guiraud, and Jean-Christophe Gelly
  * Protein Engineering, Design & Selection, 2015, 1–5
  * doi: 10.1093/protein/gzv063
+ *
+ * ANVIL is derived from TMDET, the corresponding classification of hydrophobic amino acids is provided as optional parameter:
+ * Gabor E. Tusnady, Zsuzsanna Dosztanyi and Istvan Simon
+ * Transmembrane proteins in the Protein Data Bank: identification and classification
+ * Bioinformatics, 2004, 2964-2972
+ * doi: 10.1093/bioinformatics/bth340
  */
 export function computeANVIL(structure: Structure, props: ANVILProps) {
     return Task.create('Compute Membrane Orientation', async runtime => {
@@ -87,6 +99,11 @@ async function initialize(structure: Structure, props: ANVILProps, accessibleSur
     const offsets = new Array<number>();
     const exposed = new Array<number>();
     const hydrophobic = new Array<boolean>();
+    const definition = props.tmdetDefinition ? TMDET_DEFINITION : ANVIL_DEFINITION;
+
+    function isPartOfEntity(l: StructureElement.Location): boolean {
+        return !Unit.isAtomic(l.unit) ? notAtomic() : l.unit.model.atomicHierarchy.residues.label_seq_id.valueKind(l.unit.residueIndex[l.element]) === 0;
+    }
 
     const vec = v3zero();
     for (let i = 0, il = structure.units.length; i < il; ++i) {
@@ -98,8 +115,8 @@ async function initialize(structure: Structure, props: ANVILProps, accessibleSur
             const eI = elements[j];
             l.element = eI;
 
-            // consider only amino acids
-            if (getElementMoleculeType(unit, eI) !== MoleculeType.Protein) {
+            // consider only amino acids in chains
+            if (getElementMoleculeType(unit, eI) !== MoleculeType.Protein || !isPartOfEntity(l)) {
                 continue;
             }
 
@@ -121,7 +138,7 @@ async function initialize(structure: Structure, props: ANVILProps, accessibleSur
             offsets.push(structure.serialMapping.getSerialIndex(l.unit, l.element));
             if (AccessibleSurfaceArea.getValue(l, accessibleSurfaceArea) / MaxAsa[label_comp_id(l)] > asaCutoff) {
                 exposed.push(structure.serialMapping.getSerialIndex(l.unit, l.element));
-                hydrophobic.push(isHydrophobic(label_comp_id(l)));
+                hydrophobic.push(isHydrophobic(definition, label_comp_id(l)));
             }
         }
     }
@@ -166,7 +183,7 @@ export async function calculate(runtime: RuntimeContext, structure: Structure, p
     }
 
     const normalVector = v3zero();
-    const center =  v3zero();
+    const center = v3zero();
     v3sub(normalVector, membrane.planePoint1, membrane.planePoint2);
     v3normalize(normalVector, normalVector);
 
@@ -344,7 +361,7 @@ function membraneSegments(ctx: ANVILContext, membrane: MembraneCandidate): Array
     // collect all residues in membrane layer
     for (let k = 0, kl = offsets.length; k < kl; k++) {
         const unit = units[unitIndices[offsets[k]]];
-        if (!Unit.isAtomic(unit)) throw 'Property only available for atomic models.';
+        if (!Unit.isAtomic(unit)) notAtomic();
         const elementIndex = elementIndices[offsets[k]];
 
         authAsymId = unit.model.atomicHierarchy.chains.auth_asym_id.value(unit.chainIndex[elementIndex]);
@@ -365,7 +382,7 @@ function membraneSegments(ctx: ANVILContext, membrane: MembraneCandidate): Array
 
     for (let k = 0, kl = offsets.length; k < kl; k++) {
         const unit = units[unitIndices[offsets[k]]];
-        if (!Unit.isAtomic(unit)) throw 'Property only available for atomic models.';
+        if (!Unit.isAtomic(unit)) notAtomic();
         const elementIndex = elementIndices[offsets[k]];
 
         authAsymId = unit.model.atomicHierarchy.chains.auth_asym_id.value(unit.chainIndex[elementIndex]);
@@ -387,7 +404,7 @@ function membraneSegments(ctx: ANVILContext, membrane: MembraneCandidate): Array
                 }
                 lastAuthSeqId = authSeqId;
                 endOffset = k;
-            } else  {
+            } else {
                 lastAuthSeqId++;
                 endOffset++;
             }
@@ -428,6 +445,10 @@ function membraneSegments(ctx: ANVILContext, membrane: MembraneCandidate): Array
     return refinedSegments;
 }
 
+function notAtomic(): never {
+    throw new Error('Property only available for atomic models.');
+}
+
 /** Filter for membrane residues and calculate the final extent of the membrane layer */
 function adjustExtent(ctx: ANVILContext, membrane: MembraneCandidate, centroid: Vec3): number {
     const { offsets, structure } = ctx;
@@ -455,11 +476,11 @@ function adjustExtent(ctx: ANVILContext, membrane: MembraneCandidate, centroid:
 }
 
 function qValue(currentStats: HphobHphil, initialStats: HphobHphil): number {
-    if(initialStats.hphob < 1) {
+    if (initialStats.hphob < 1) {
         initialStats.hphob = 0.1;
     }
 
-    if(initialStats.hphil < 1) {
+    if (initialStats.hphil < 1) {
         initialStats.hphil += 1;
     }
 
@@ -484,7 +505,7 @@ function generateSpherePoints(ctx: ANVILContext, numberOfSpherePoints: number):
     const { centroid, extent } = ctx;
     const points = [];
     let oldPhi = 0, h, theta, phi;
-    for(let k = 1, kl = numberOfSpherePoints + 1; k < kl; k++) {
+    for (let k = 1, kl = numberOfSpherePoints + 1; k < kl; k++) {
         h = -1 + 2 * (k - 1) / (2 * numberOfSpherePoints - 1);
         theta = Math.acos(h);
         phi = (k === 1 || k === numberOfSpherePoints) ? 0 : (oldPhi + 3.6 / Math.sqrt(2 * numberOfSpherePoints * (1 - h * h))) % (2 * Math.PI);
@@ -566,11 +587,9 @@ namespace HphobHphil {
     }
 }
 
-/** ANVIL-specific (not general) definition of membrane-favoring amino acids */
-const HYDROPHOBIC_AMINO_ACIDS = new Set(['ALA', 'CYS', 'GLY', 'HIS', 'ILE', 'LEU', 'MET', 'PHE', 'SER', 'TRP', 'VAL']);
-/** Returns true if ANVIL considers this as amino acid that favors being embedded in a membrane */
-export function isHydrophobic(label_comp_id: string): boolean {
-    return HYDROPHOBIC_AMINO_ACIDS.has(label_comp_id);
+/** Returns true if the definition considers this as membrane-favoring amino acid */
+export function isHydrophobic(definition: Set<string>, label_comp_id: string): boolean {
+    return definition.has(label_comp_id);
 }
 
 /** Accessible surface area used for normalization. ANVIL uses 'Total-Side REL' values from NACCESS, from: Hubbard, S. J., & Thornton, J. M. (1993). naccess. Computer Program, Department of Biochemistry and Molecular Biology, University College London, 2(1). */

src/extensions/anvil/behavior.ts

@@ -30,7 +30,7 @@ export const ANVILMembraneOrientation = PluginBehavior.create<{ autoAttach: bool
         description: 'Data calculated with ANVIL algorithm.'
     },
     ctor: class extends PluginBehavior.Handler<{ autoAttach: boolean }> {
-        private provider = MembraneOrientationProvider
+        private provider = MembraneOrientationProvider;
 
         register(): void {
             DefaultQueryRuntimeTable.addCustomProp(this.provider.descriptor);
@@ -52,7 +52,7 @@ export const ANVILMembraneOrientation = PluginBehavior.create<{ autoAttach: bool
         }
 
         update(p: { autoAttach: boolean }) {
-            let updated = this.params.autoAttach !== p.autoAttach;
+            const updated = this.params.autoAttach !== p.autoAttach;
             this.params.autoAttach = p.autoAttach;
             this.ctx.customStructureProperties.setDefaultAutoAttach(this.provider.descriptor.name, this.params.autoAttach);
             return updated;
@@ -150,7 +150,7 @@ export const MembraneOrientationPreset = StructureRepresentationPresetProvider({
     params: () => StructureRepresentationPresetProvider.CommonParams,
     async apply(ref, params, plugin) {
         const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref);
-        const structure  = structureCell?.obj?.data;
+        const structure = structureCell?.obj?.data;
         if (!structureCell || !structure) return {};
 
         if (!MembraneOrientationProvider.get(structure).value) {

src/extensions/anvil/representation.ts

@@ -43,9 +43,9 @@ export type BilayerPlanesProps = PD.Values<BilayerPlanesParams>
 const BilayerRimsParams = {
     ...Lines.Params,
     ...SharedParams,
-    lineSizeAttenuation: PD.Boolean(true),
-    linesSize: PD.Numeric(0.3, { min: 0.01, max: 50, step: 0.01 }),
-    dashedLines: PD.Boolean(true),
+    lineSizeAttenuation: PD.Boolean(false),
+    linesSize: PD.Numeric(0.5, { min: 0.01, max: 50, step: 0.01 }),
+    dashedLines: PD.Boolean(false),
 };
 export type BilayerRimsParams = typeof BilayerRimsParams
 export type BilayerRimsProps = PD.Values<BilayerRimsParams>

src/extensions/backgrounds/index.ts

@@ -0,0 +1,98 @@
+/**
+ * Copyright (c) 2022-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { PluginBehavior } from '../../mol-plugin/behavior/behavior';
+import { PluginConfig } from '../../mol-plugin/config';
+import { Color } from '../../mol-util/color/color';
+
+// from https://visualsonline.cancer.gov/details.cfm?imageid=2304, public domain
+import image_cells from './images/cells.jpg';
+
+// created with http://alexcpeterson.com/spacescape/
+import face_nebula_nx from './skyboxes/nebula/nebula_left2.jpg';
+import face_nebula_ny from './skyboxes/nebula/nebula_bottom4.jpg';
+import face_nebula_nz from './skyboxes/nebula/nebula_back6.jpg';
+import face_nebula_px from './skyboxes/nebula/nebula_right1.jpg';
+import face_nebula_py from './skyboxes/nebula/nebula_top3.jpg';
+import face_nebula_pz from './skyboxes/nebula/nebula_front5.jpg';
+
+export const Backgrounds = PluginBehavior.create<{ }>({
+    name: 'extension-backgrounds',
+    category: 'misc',
+    display: {
+        name: 'Backgrounds'
+    },
+    ctor: class extends PluginBehavior.Handler<{ }> {
+        register(): void {
+            this.ctx.config.set(PluginConfig.Background.Styles, [
+                [{
+                    variant: {
+                        name: 'off',
+                        params: {}
+                    }
+                }, 'Off'],
+                [{
+                    variant: {
+                        name: 'radialGradient',
+                        params: {
+                            centerColor: Color(0xFFFFFF),
+                            edgeColor: Color(0x808080),
+                            ratio: 0.2,
+                            coverage: 'viewport',
+                        }
+                    }
+                }, 'Light Radial Gradient'],
+                [{
+                    variant: {
+                        name: 'image',
+                        params: {
+                            source: {
+                                name: 'url',
+                                params: image_cells
+                            },
+                            lightness: 0,
+                            saturation: 0,
+                            opacity: 1,
+                            blur: 0,
+                            coverage: 'viewport',
+                        }
+                    }
+                }, 'Normal Cells Image'],
+                [{
+                    variant: {
+                        name: 'skybox',
+                        params: {
+                            faces: {
+                                name: 'urls',
+                                params: {
+                                    nx: face_nebula_nx,
+                                    ny: face_nebula_ny,
+                                    nz: face_nebula_nz,
+                                    px: face_nebula_px,
+                                    py: face_nebula_py,
+                                    pz: face_nebula_pz,
+                                }
+                            },
+                            lightness: 0,
+                            saturation: 0,
+                            opacity: 1,
+                            blur: 0.3,
+                        }
+                    }
+                }, 'Purple Nebula Skybox'],
+            ]);
+        }
+
+        update() {
+            return false;
+        }
+
+        unregister() {
+            this.ctx.config.set(PluginConfig.Background.Styles, []);
+        }
+    },
+    params: () => ({ })
+});

src/extensions/backgrounds/typings.d.ts

@@ -0,0 +1,10 @@
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+declare module '*.jpg' {
+    const value: string;
+    export = value;
+}

src/extensions/cellpack/color/generate.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -33,7 +33,7 @@ export function CellPackGenerateColorTheme(ctx: ThemeDataContext, props: PD.Valu
 
     if (ctx.structure && info) {
         const colors = distinctColors(info.packingsCount);
-        let hcl = Hcl.fromColor(Hcl(), colors[info.packingIndex]);
+        const hcl = Hcl.fromColor(Hcl(), colors[info.packingIndex]);
 
         const hue = [Math.max(0, hcl[0] - 35), Math.min(360, hcl[0] + 35)] as [number, number];
 
@@ -45,10 +45,16 @@ export function CellPackGenerateColorTheme(ctx: ThemeDataContext, props: PD.Valu
         const palette = getPalette(size, { palette: {
             name: 'generate',
             params: {
-                hue, chroma: [30, 80], luminance: [15, 85],
-                clusteringStepCount: 50, minSampleCount: 800, maxCount: 75
+                hue,
+                chroma: [30, 80],
+                luminance: [15, 85],
+                clusteringStepCount: 50,
+                minSampleCount: 800,
+                maxCount: 75,
+                sampleCountFactor: 5,
+                sort: 'contrast'
             }
-        }}, { minLabel: 'Min', maxLabel: 'Max' });
+        } }, { minLabel: 'Min', maxLabel: 'Max' });
         legend = palette.legend;
         const modelColor = new Map<number, Color>();
         for (let i = 0, il = models.length; i < il; ++i) {

src/extensions/cellpack/color/provided.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */

src/extensions/cellpack/curve.ts

@@ -1,7 +1,7 @@
 /**
- * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * @author Ludovic Autin <autin@scripps.edu>
+ * @author Ludovic Autin <ludovic.autin@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
@@ -49,7 +49,7 @@ function ResampleControlPoints(points: NumberArray, segmentLength: number) {
     // controlPoints.Insert(0, controlPoints[0] + (controlPoints[0] - controlPoints[1]) / 2.0f);
     // controlPoints.Add(controlPoints[nP - 1] + (controlPoints[nP - 1] - controlPoints[nP - 2]) / 2.0f);
 
-    let resampledControlPoints: Vec3[] = [];
+    const resampledControlPoints: Vec3[] = [];
     // resampledControlPoints.Add(controlPoints[0]);
     // resampledControlPoints.Add(controlPoints[1]);
 
@@ -111,7 +111,7 @@ function GetSmoothNormals(points: Vec3[]) {
     let p1 = points[1];
     let p2 = points[2];
     const p21 = Vec3.sub(tmpV1, p2, p1);
-    const p01 =  Vec3.sub(tmpV2, p0, p1);
+    const p01 = Vec3.sub(tmpV2, p0, p1);
     const p0121 = Vec3.cross(tmpV3, p01, p21);
     Vec3.normalize(prevV, p0121);
     smoothNormals.push(Vec3.clone(prevV));
@@ -179,7 +179,7 @@ function GetMiniFrame(points: Vec3[], normals: Vec3[]) {
         const v1t = Vec3.scale(mfTmpV5, v1, (2.0 / c1) * Vec3.dot(v1, frames[i].t));
         const tan_L_i = Vec3.sub(mfTmpV6, frames[i].t, v1t);
         // # compute reflection vector of R_2
-        const v2 =  Vec3.sub(mfTmpV7, t2, tan_L_i);
+        const v2 = Vec3.sub(mfTmpV7, t2, tan_L_i);
         const c2 = Vec3.dot(v2, v2);
         // compute r_(i+1) = R_2 * r_i^L
         const v2l = Vec3.scale(mfTmpV8, v1, (2.0 / c2) * Vec3.dot(v2, ref_L_i));
@@ -195,7 +195,7 @@ export function getMatFromResamplePoints(points: NumberArray, segmentLength: num
     let new_points: Vec3[] = [];
     if (resample) new_points = ResampleControlPoints(points, segmentLength);
     else {
-        for (let idx = 0; idx < points.length / 3; ++idx){
+        for (let idx = 0; idx < points.length / 3; ++idx) {
             new_points.push(Vec3.fromArray(Vec3.zero(), points, idx * 3));
         }
     }
@@ -211,7 +211,7 @@ export function getMatFromResamplePoints(points: NumberArray, segmentLength: num
         if (d >= segmentLength) {
             // use twist or random?
             const quat = Quat.rotationTo(Quat.zero(), Vec3.create(0, 0, 1), frames[i].t); // Quat.rotationTo(Quat.zero(), Vec3.create(0,0,1),new_normal[i]);//Quat.rotationTo(Quat.zero(), Vec3.create(0,0,1),direction);new_normal
-            const rq = Quat.setAxisAngle(Quat.zero(), frames[i].t, Math.random() * 3.60 ); // Quat.setAxisAngle(Quat.zero(),direction, Math.random()*3.60 );//Quat.identity();//
+            const rq = Quat.setAxisAngle(Quat.zero(), frames[i].t, Math.random() * 3.60); // Quat.setAxisAngle(Quat.zero(),direction, Math.random()*3.60 );//Quat.identity();//
             const m = Mat4.fromQuat(Mat4.zero(), Quat.multiply(Quat.zero(), rq, quat)); // Mat4.fromQuat(Mat4.zero(),Quat.multiply(Quat.zero(),quat1,quat2));//Mat4.fromQuat(Mat4.zero(),quat);//Mat4.identity();//Mat4.fromQuat(Mat4.zero(),Quat.multiply(Quat.zero(),rq,quat));
             // let pos:Vec3 = Vec3.add(Vec3.zero(),pti1,pti)
             // pos = Vec3.scale(pos,pos,1.0/2.0);

src/extensions/cellpack/data.ts

@@ -13,16 +13,27 @@ export interface CellPack {
 
 export interface CellPacking {
     name: string,
-    location: 'surface' | 'interior' | 'cytoplasme',
+    location: 'surface' | 'interior' | 'cytoplasme'
     ingredients: Packing['ingredients']
+    compartment?: CellCompartment
 }
 
-//
+export interface CellCompartment {
+    filename?: string
+    geom_type?: 'raw' | 'file' | 'sphere' | 'mb' | 'None'
+    compartment_primitives?: CompartmentPrimitives
+}
 
 export interface Cell {
     recipe: Recipe
+    options?: RecipeOptions
     cytoplasme?: Packing
     compartments?: { [key: string]: Compartment }
+    mapping_ids?: { [key: number]: [number, string] }
+}
+
+export interface RecipeOptions {
+    resultfile?: string
 }
 
 export interface Recipe {
@@ -35,8 +46,29 @@ export interface Recipe {
 export interface Compartment {
     surface?: Packing
     interior?: Packing
+    geom?: unknown
+    geom_type?: 'raw' | 'file' | 'sphere' | 'mb' | 'None'
+    mb?: CompartmentPrimitives
 }
 
+// Primitives discribing a compartment
+export enum CompartmentPrimitiveType {
+    MetaBall = 0,
+    Sphere = 1,
+    Cube = 2,
+    Cylinder = 3,
+    Cone = 4,
+    Plane = 5,
+    None = 6
+}
+
+export interface CompartmentPrimitives{
+    positions?: number[];
+    radii?: number[];
+    types?: CompartmentPrimitiveType[];
+}
+
+
 export interface Packing {
     ingredients: { [key: string]: Ingredient }
 }
@@ -64,18 +96,20 @@ export interface Ingredient {
     [curveX: string]: unknown;
     /** the orientation in the membrane */
     principalAxis?: Vec3;
+    principalVector?: Vec3;
     /** offset along membrane */
     offset?: Vec3;
     ingtype?: string;
     color?: Vec3;
     confidence?: number;
+    Type?: string;
 }
 
 export interface IngredientSource {
     pdb: string;
-    bu?: string;  /** biological unit e.g AU,BU1,etc.. */
+    bu?: string; /** biological unit e.g AU,BU1,etc.. */
     selection?: string; /** NGL selection or :A or :B etc.. */
-    model?: string;     /** model number e.g 0,1,2... */
+    model?: string; /** model number e.g 0,1,2... */
     transform: {
         center: boolean;
         translate?: Vec3;

src/extensions/cellpack/index.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */

src/extensions/cellpack/model.ts

@@ -1,35 +1,33 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author Ludovic Autin <ludovic.autin@gmail.com>
  */
 
 import { StateAction, StateBuilder, StateTransformer, State } from '../../mol-state';
 import { PluginContext } from '../../mol-plugin/context';
 import { PluginStateObject as PSO } from '../../mol-plugin-state/objects';
 import { ParamDefinition as PD } from '../../mol-util/param-definition';
-import { Ingredient, IngredientSource, CellPacking } from './data';
+import { Ingredient, CellPacking, CompartmentPrimitives } from './data';
 import { getFromPdb, getFromCellPackDB, IngredientFiles, parseCif, parsePDBfile, getStructureMean, getFromOPM } from './util';
 import { Model, Structure, StructureSymmetry, StructureSelection, QueryContext, Unit, Trajectory } from '../../mol-model/structure';
-import { trajectoryFromMmCIF, MmcifFormat } from '../../mol-model-formats/structure/mmcif';
+import { trajectoryFromMmCIF } from '../../mol-model-formats/structure/mmcif';
 import { trajectoryFromPDB } from '../../mol-model-formats/structure/pdb';
 import { Mat4, Vec3, Quat } from '../../mol-math/linear-algebra';
 import { SymmetryOperator } from '../../mol-math/geometry';
 import { Task, RuntimeContext } from '../../mol-task';
 import { StateTransforms } from '../../mol-plugin-state/transforms';
-import { ParseCellPack, StructureFromCellpack, DefaultCellPackBaseUrl, StructureFromAssemblies } from './state';
+import { ParseCellPack, StructureFromCellpack, DefaultCellPackBaseUrl, StructureFromAssemblies, CreateCompartmentSphere } from './state';
 import { MolScriptBuilder as MS } from '../../mol-script/language/builder';
 import { getMatFromResamplePoints } from './curve';
 import { compile } from '../../mol-script/runtime/query/compiler';
-import { CifCategory, CifField } from '../../mol-io/reader/cif';
-import { mmCIF_Schema } from '../../mol-io/reader/cif/schema/mmcif';
-import { Column } from '../../mol-data/db';
-import { createModels } from '../../mol-model-formats/structure/basic/parser';
 import { CellpackPackingPreset, CellpackMembranePreset } from './preset';
 import { Asset } from '../../mol-util/assets';
 import { Color } from '../../mol-util/color';
-import { readFromFile } from '../../mol-util/data-source';
 import { objectForEach } from '../../mol-util/object';
+import { readFromFile } from '../../mol-util/data-source';
+import { ColorNames } from '../../mol-util/color/names';
 
 function getCellPackModelUrl(fileName: string, baseUrl: string) {
     return `${baseUrl}/results/${fileName}`;
@@ -41,12 +39,16 @@ class TrajectoryCache {
     get(id: string) { return this.map.get(id); }
 }
 
-async function getModel(plugin: PluginContext, id: string, ingredient: Ingredient, baseUrl: string, trajCache: TrajectoryCache, file?: Asset.File) {
+async function getModel(plugin: PluginContext, id: string, ingredient: Ingredient,
+    baseUrl: string, trajCache: TrajectoryCache, location: string,
+    file?: Asset.File
+) {
     const assetManager = plugin.managers.asset;
     const modelIndex = (ingredient.source.model) ? parseInt(ingredient.source.model) : 0;
-    const surface = (ingredient.ingtype) ? (ingredient.ingtype === 'transmembrane') : false;
+    let surface = (ingredient.ingtype) ? (ingredient.ingtype === 'transmembrane') : false;
+    if (location === 'surface') surface = true;
     let trajectory = trajCache.get(id);
-    let assets: Asset.Wrapper[] = [];
+    const assets: Asset.Wrapper[] = [];
     if (!trajectory) {
         if (file) {
             if (file.name.endsWith('.cif')) {
@@ -68,10 +70,11 @@ async function getModel(plugin: PluginContext, id: string, ingredient: Ingredien
                 throw new Error(`unsupported file type '${file.name}'`);
             }
         } else if (id.match(/^[1-9][a-zA-Z0-9]{3,3}$/i)) {
-            if (surface){
+            if (surface) {
                 try {
                     const data = await getFromOPM(plugin, id, assetManager);
                     assets.push(data.asset);
+                    data.pdb.id! = id.toUpperCase();
                     trajectory = await plugin.runTask(trajectoryFromPDB(data.pdb));
                 } catch (e) {
                     // fallback to getFromPdb
@@ -100,7 +103,7 @@ async function getModel(plugin: PluginContext, id: string, ingredient: Ingredien
     return { model, assets };
 }
 
-async function getStructure(plugin: PluginContext, model: Model, source: IngredientSource, props: { assembly?: string } = {}) {
+async function getStructure(plugin: PluginContext, model: Model, source: Ingredient, props: { assembly?: string } = {}) {
     let structure = Structure.ofModel(model);
     const { assembly } = props;
 
@@ -108,11 +111,12 @@ async function getStructure(plugin: PluginContext, model: Model, source: Ingredi
         structure = await plugin.runTask(StructureSymmetry.buildAssembly(structure, assembly));
     }
     let query;
-    if (source.selection){
-        const asymIds: string[] = source.selection.replace(' ', '').replace(':', '').split('or');
+    if (source.source.selection) {
+        const sel = source.source.selection;
+        // selection can have the model ID as well. remove it
+        const asymIds: string[] = sel.replace(/ /g, '').replace(/:/g, '').split('or').slice(1);
         query = MS.struct.modifier.union([
             MS.struct.generator.atomGroups({
-                'entity-test': MS.core.rel.eq([MS.ammp('entityType'), 'polymer']),
                 'chain-test': MS.core.set.has([MS.set(...asymIds), MS.ammp('auth_asym_id')])
             })
         ]);
@@ -123,17 +127,17 @@ async function getStructure(plugin: PluginContext, model: Model, source: Ingredi
             })
         ]);
     }
-
     const compiled = compile<StructureSelection>(query);
     const result = compiled(new QueryContext(structure));
     structure = StructureSelection.unionStructure(result);
-
+    // change here if possible the label ?
+    // structure.label =  source.name;
     return structure;
 }
 
 function getTransformLegacy(trans: Vec3, rot: Quat) {
     const q: Quat = Quat.create(-rot[3], rot[0], rot[1], rot[2]);
-    const m: Mat4 = Mat4.fromQuat(Mat4.zero(), q);
+    const m: Mat4 = Mat4.fromQuat(Mat4(), q);
     Mat4.transpose(m, m);
     Mat4.scale(m, m, Vec3.create(-1.0, 1.0, -1.0));
     Mat4.setTranslation(m, trans);
@@ -141,9 +145,9 @@ function getTransformLegacy(trans: Vec3, rot: Quat) {
 }
 
 function getTransform(trans: Vec3, rot: Quat) {
-    const q: Quat = Quat.create(rot[0], rot[1], rot[2], rot[3]);
-    const m: Mat4 = Mat4.fromQuat(Mat4.zero(), q);
-    const p: Vec3 = Vec3.create(trans[0], trans[1], trans[2]);
+    const q: Quat = Quat.create(-rot[0], rot[1], rot[2], -rot[3]);
+    const m: Mat4 = Mat4.fromQuat(Mat4(), q);
+    const p: Vec3 = Vec3.create(-trans[0], trans[1], trans[2]);
     Mat4.setTranslation(m, p);
     return m;
 }
@@ -157,9 +161,9 @@ function getCurveTransforms(ingredient: Ingredient) {
     const n = ingredient.nbCurve || 0;
     const instances: Mat4[] = [];
     let segmentLength = 3.4;
-    if (ingredient.uLength){
+    if (ingredient.uLength) {
         segmentLength = ingredient.uLength;
-    } else if (ingredient.radii){
+    } else if (ingredient.radii) {
         segmentLength = ingredient.radii[0].radii
             ? ingredient.radii[0].radii[0] * 2.0
             : 3.4;
@@ -168,7 +172,7 @@ function getCurveTransforms(ingredient: Ingredient) {
     for (let i = 0; i < n; ++i) {
         const cname = `curve${i}`;
         if (!(cname in ingredient)) {
-            // console.warn(`Expected '${cname}' in ingredient`)
+            console.warn(`Expected '${cname}' in ingredient`);
             continue;
         }
         const _points = ingredient[cname] as Vec3[];
@@ -177,9 +181,9 @@ function getCurveTransforms(ingredient: Ingredient) {
             continue;
         }
         // test for resampling
-        let distance: number = Vec3.distance(_points[0], _points[1]);
+        const distance: number = Vec3.distance(_points[0], _points[1]);
         if (distance >= segmentLength + 2.0) {
-            console.info(distance);
+            // console.info(distance);
             resampling = true;
         }
         const points = new Float32Array(_points.length * 3);
@@ -190,13 +194,13 @@ function getCurveTransforms(ingredient: Ingredient) {
     return instances;
 }
 
-function getAssembly(transforms: Mat4[], structure: Structure) {
-    const builder = Structure.Builder();
+function getAssembly(name: string, transforms: Mat4[], structure: Structure) {
+    const builder = Structure.Builder({ label: name });
     const { units } = structure;
 
     for (let i = 0, il = transforms.length; i < il; ++i) {
         const id = `${i + 1}`;
-        const op = SymmetryOperator.create(id, transforms[i], { assembly: { id, operId: i, operList: [ id ] } });
+        const op = SymmetryOperator.create(id, transforms[i], { assembly: { id, operId: i, operList: [id] } });
         for (const unit of units) {
             builder.addWithOperator(unit, op);
         }
@@ -205,115 +209,15 @@ function getAssembly(transforms: Mat4[], structure: Structure) {
     return builder.getStructure();
 }
 
-function getCifCurve(name: string, transforms: Mat4[], model: Model) {
-    if (!MmcifFormat.is(model.sourceData)) throw new Error('mmcif source data needed');
-
-    const { db } = model.sourceData.data;
-    const d = db.atom_site;
-    const n = d._rowCount;
-    const rowCount = n * transforms.length;
-
-    const { offsets, count } = model.atomicHierarchy.chainAtomSegments;
-
-    const x = d.Cartn_x.toArray();
-    const y = d.Cartn_y.toArray();
-    const z = d.Cartn_z.toArray();
-
-    const Cartn_x = new Float32Array(rowCount);
-    const Cartn_y = new Float32Array(rowCount);
-    const Cartn_z = new Float32Array(rowCount);
-    const map = new Uint32Array(rowCount);
-    const seq = new Int32Array(rowCount);
-    let offset = 0;
-    for (let c = 0; c < count; ++c) {
-        const cStart = offsets[c];
-        const cEnd = offsets[c + 1];
-        const cLength = cEnd - cStart;
-        for (let t = 0, tl = transforms.length; t < tl; ++t) {
-            const m = transforms[t];
-            for (let j = cStart; j < cEnd; ++j) {
-                const i = offset + j - cStart;
-                const xj = x[j], yj = y[j], zj = z[j];
-                Cartn_x[i] = m[0] * xj + m[4] * yj + m[8] * zj + m[12];
-                Cartn_y[i] = m[1] * xj + m[5] * yj + m[9] * zj + m[13];
-                Cartn_z[i] = m[2] * xj + m[6] * yj + m[10] * zj + m[14];
-                map[i] = j;
-                seq[i] = t + 1;
-            }
-            offset += cLength;
-        }
-    }
-
-    function multColumn<T>(column: Column<T>) {
-        const array = column.toArray();
-        return Column.ofLambda({
-            value: row => array[map[row]],
-            areValuesEqual: (rowA, rowB) => map[rowA] === map[rowB] || array[map[rowA]] === array[map[rowB]],
-            rowCount, schema: column.schema
-        });
-    }
-
-    const _atom_site: CifCategory.SomeFields<mmCIF_Schema['atom_site']> = {
-        auth_asym_id: CifField.ofColumn(multColumn(d.auth_asym_id)),
-        auth_atom_id: CifField.ofColumn(multColumn(d.auth_atom_id)),
-        auth_comp_id: CifField.ofColumn(multColumn(d.auth_comp_id)),
-        auth_seq_id: CifField.ofNumbers(seq),
-
-        B_iso_or_equiv: CifField.ofColumn(Column.ofConst(0, rowCount, Column.Schema.float)),
-        Cartn_x: CifField.ofNumbers(Cartn_x),
-        Cartn_y: CifField.ofNumbers(Cartn_y),
-        Cartn_z: CifField.ofNumbers(Cartn_z),
-        group_PDB: CifField.ofColumn(Column.ofConst('ATOM', rowCount, Column.Schema.str)),
-        id: CifField.ofColumn(Column.ofLambda({
-            value: row => row,
-            areValuesEqual: (rowA, rowB) => rowA === rowB,
-            rowCount, schema: d.id.schema,
-        })),
-
-        label_alt_id: CifField.ofColumn(multColumn(d.label_alt_id)),
-
-        label_asym_id: CifField.ofColumn(multColumn(d.label_asym_id)),
-        label_atom_id: CifField.ofColumn(multColumn(d.label_atom_id)),
-        label_comp_id: CifField.ofColumn(multColumn(d.label_comp_id)),
-        label_seq_id: CifField.ofNumbers(seq),
-        label_entity_id: CifField.ofColumn(Column.ofConst('1', rowCount, Column.Schema.str)),
-
-        occupancy: CifField.ofColumn(Column.ofConst(1, rowCount, Column.Schema.float)),
-        type_symbol: CifField.ofColumn(multColumn(d.type_symbol)),
-
-        pdbx_PDB_ins_code: CifField.ofColumn(Column.ofConst('', rowCount, Column.Schema.str)),
-        pdbx_PDB_model_num: CifField.ofColumn(Column.ofConst(1, rowCount, Column.Schema.int)),
-    };
-
-    const categories = {
-        entity: CifCategory.ofTable('entity', db.entity),
-        chem_comp: CifCategory.ofTable('chem_comp', db.chem_comp),
-        atom_site: CifCategory.ofFields('atom_site', _atom_site)
-    };
-
-    return {
-        header: name,
-        categoryNames: Object.keys(categories),
-        categories
-    };
+async function getCurve(name: string, transforms: Mat4[], model: Model) {
+    const structure = Structure.ofModel(model);
+    const assembly = getAssembly(name, transforms, structure);
+    return assembly;
 }
 
-async function getCurve(plugin: PluginContext, name: string, ingredient: Ingredient, transforms: Mat4[], model: Model) {
-    const cif = getCifCurve(name, transforms, model);
-    const curveModelTask = Task.create('Curve Model', async ctx => {
-        const format = MmcifFormat.fromFrame(cif);
-        const models = await createModels(format.data.db, format, ctx);
-        return models.representative;
-    });
-
-    const curveModel = await plugin.runTask(curveModelTask);
-    return getStructure(plugin, curveModel, ingredient.source);
-}
-
-async function getIngredientStructure(plugin: PluginContext, ingredient: Ingredient, baseUrl: string, ingredientFiles: IngredientFiles, trajCache: TrajectoryCache) {
+async function getIngredientStructure(plugin: PluginContext, ingredient: Ingredient, baseUrl: string, ingredientFiles: IngredientFiles, trajCache: TrajectoryCache, location: 'surface' | 'interior' | 'cytoplasme') {
     const { name, source, results, nbCurve } = ingredient;
     if (source.pdb === 'None') return;
-
     const file = ingredientFiles[source.pdb];
     if (!file) {
         // TODO can these be added to the library?
@@ -325,72 +229,79 @@ async function getIngredientStructure(plugin: PluginContext, ingredient: Ingredi
     }
 
     // model id in case structure is NMR
-    const { model, assets } = await getModel(plugin, source.pdb || name, ingredient, baseUrl, trajCache, file);
+    const { model, assets } = await getModel(plugin, source.pdb || name, ingredient, baseUrl, trajCache, location, file);
     if (!model) return;
-
     let structure: Structure;
     if (nbCurve) {
-        structure = await getCurve(plugin, name, ingredient, getCurveTransforms(ingredient), model);
+        structure = await getCurve(name, getCurveTransforms(ingredient), model);
     } else {
-        let bu: string|undefined = source.bu ? source.bu : undefined;
-        if (bu){
+        if ((!results || results.length === 0)) return;
+        let bu: string | undefined = source.bu ? source.bu : undefined;
+        if (bu) {
             if (bu === 'AU') {
                 bu = undefined;
             } else {
                 bu = bu.slice(2);
             }
         }
-        structure = await getStructure(plugin, model, source, { assembly: bu });
+        structure = await getStructure(plugin, model, ingredient, { assembly: bu });
         // transform with offset and pcp
         let legacy: boolean = true;
-        if (ingredient.offset || ingredient.principalAxis){
+        const pcp = ingredient.principalVector ? ingredient.principalVector : ingredient.principalAxis;
+        if (pcp) {
             legacy = false;
             const structureMean = getStructureMean(structure);
             Vec3.negate(structureMean, structureMean);
             const m1: Mat4 = Mat4.identity();
             Mat4.setTranslation(m1, structureMean);
             structure = Structure.transform(structure, m1);
-            if (ingredient.offset){
-                if (!Vec3.exactEquals(ingredient.offset, Vec3.zero())){
+            if (ingredient.offset) {
+                const o: Vec3 = Vec3.create(ingredient.offset[0], ingredient.offset[1], ingredient.offset[2]);
+                if (!Vec3.exactEquals(o, Vec3())) { // -1, 1, 4e-16 ??
+                    if (location !== 'surface') {
+                        Vec3.negate(o, o);
+                    }
                     const m: Mat4 = Mat4.identity();
-                    Mat4.setTranslation(m, ingredient.offset);
+                    Mat4.setTranslation(m, o);
                     structure = Structure.transform(structure, m);
                 }
             }
-            if (ingredient.principalAxis){
-                if (!Vec3.exactEquals(ingredient.principalAxis, Vec3.unitZ)){
+            if (pcp) {
+                const p: Vec3 = Vec3.create(pcp[0], pcp[1], pcp[2]);
+                if (!Vec3.exactEquals(p, Vec3.unitZ)) {
                     const q: Quat = Quat.identity();
-                    Quat.rotationTo(q, ingredient.principalAxis, Vec3.unitZ);
-                    const m: Mat4 = Mat4.fromQuat(Mat4.zero(), q);
+                    Quat.rotationTo(q, p, Vec3.unitZ);
+                    const m: Mat4 = Mat4.fromQuat(Mat4(), q);
                     structure = Structure.transform(structure, m);
                 }
             }
         }
-        structure = getAssembly(getResultTransforms(results, legacy), structure);
+
+        structure = getAssembly(name, getResultTransforms(results, legacy), structure);
     }
 
     return { structure, assets };
 }
 
+
 export function createStructureFromCellPack(plugin: PluginContext, packing: CellPacking, baseUrl: string, ingredientFiles: IngredientFiles) {
     return Task.create('Create Packing Structure', async ctx => {
-        const { ingredients, name } = packing;
+        const { ingredients, location, name } = packing;
         const assets: Asset.Wrapper[] = [];
         const trajCache = new TrajectoryCache();
         const structures: Structure[] = [];
         const colors: Color[] = [];
-        let skipColors: boolean = false;
         for (const iName in ingredients) {
             if (ctx.shouldUpdate) await ctx.update(iName);
-            const ingredientStructure = await getIngredientStructure(plugin, ingredients[iName], baseUrl, ingredientFiles, trajCache);
+            const ingredientStructure = await getIngredientStructure(plugin, ingredients[iName], baseUrl, ingredientFiles, trajCache, location);
             if (ingredientStructure) {
                 structures.push(ingredientStructure.structure);
                 assets.push(...ingredientStructure.assets);
                 const c = ingredients[iName].color;
-                if (c){
+                if (c) {
                     colors.push(Color.fromNormalizedRgb(c[0], c[1], c[2]));
                 } else {
-                    skipColors = true;
+                    colors.push(Color.fromNormalizedRgb(1, 0, 0));
                 }
             }
         }
@@ -402,7 +313,7 @@ export function createStructureFromCellPack(plugin: PluginContext, packing: Cell
         for (const s of structures) {
             if (ctx.shouldUpdate) await ctx.update(`${s.label}`);
             let maxInvariantId = 0;
-            let maxChainGroupId = 0;
+            const maxChainGroupId = 0;
             for (const u of s.units) {
                 const invariantId = u.invariantId + offsetInvariantId;
                 const chainGroupId = u.chainGroupId + offsetChainGroupId;
@@ -414,21 +325,20 @@ export function createStructureFromCellPack(plugin: PluginContext, packing: Cell
         }
 
         if (ctx.shouldUpdate) await ctx.update(`${name} - structure`);
-        const structure = Structure.create(units);
-        for( let i = 0, il = structure.models.length; i < il; ++i) {
+        const structure = Structure.create(units, { label: name + '.' + location });
+        for (let i = 0, il = structure.models.length; i < il; ++i) {
             Model.TrajectoryInfo.set(structure.models[i], { size: il, index: i });
         }
-        return { structure, assets, colors: skipColors ? undefined : colors };
+        return { structure, assets, colors: colors };
     });
 }
 
 async function handleHivRna(plugin: PluginContext, packings: CellPacking[], baseUrl: string) {
     for (let i = 0, il = packings.length; i < il; ++i) {
-        if (packings[i].name === 'HIV1_capsid_3j3q_PackInner_0_1_0') {
+        if (packings[i].name === 'HIV1_capsid_3j3q_PackInner_0_1_0' || packings[i].name === 'HIV_capsid') {
             const url = Asset.getUrlAsset(plugin.managers.asset, `${baseUrl}/extras/rna_allpoints.json`);
             const json = await plugin.runTask(plugin.managers.asset.resolve(url, 'json', false));
             const points = json.data.points as number[];
-
             const curve0: Vec3[] = [];
             for (let j = 0, jl = points.length; j < jl; j += 3) {
                 curve0.push(Vec3.fromArray(Vec3(), points, j));
@@ -454,7 +364,7 @@ async function loadMembrane(plugin: PluginContext, name: string, state: State, p
                 break;
             }
         }
-        if (!file){
+        if (!file) {
             // check for cif directly
             const cifileName = `${name}.cif`;
             for (const f of params.ingredients) {
@@ -465,7 +375,8 @@ async function loadMembrane(plugin: PluginContext, name: string, state: State, p
             }
         }
     }
-
+    let legacy_membrane: boolean = false; // temporary variable until all membrane are converted to the new correct cif format
+    let geometry_membrane: boolean = false; // membrane can be a mesh geometry
     let b = state.build().toRoot();
     if (file) {
         if (file.name.endsWith('.cif')) {
@@ -474,27 +385,84 @@ async function loadMembrane(plugin: PluginContext, name: string, state: State, p
             b = b.apply(StateTransforms.Data.ReadFile, { file, isBinary: true, label: file.name }, { state: { isGhost: true } });
         }
     } else {
-        const url = Asset.getUrlAsset(plugin.managers.asset, `${params.baseUrl}/membranes/${name}.bcif`);
-        b = b.apply(StateTransforms.Data.Download, { url, isBinary: true, label: name }, { state: { isGhost: true } });
+        if (name.toLowerCase().endsWith('.bcif')) {
+            const url = Asset.getUrlAsset(plugin.managers.asset, `${params.baseUrl}/membranes/${name}`);
+            b = b.apply(StateTransforms.Data.Download, { url, isBinary: true, label: name }, { state: { isGhost: true } });
+        } else if (name.toLowerCase().endsWith('.cif')) {
+            const url = Asset.getUrlAsset(plugin.managers.asset, `${params.baseUrl}/membranes/${name}`);
+            b = b.apply(StateTransforms.Data.Download, { url, isBinary: false, label: name }, { state: { isGhost: true } });
+        } else if (name.toLowerCase().endsWith('.ply')) {
+            const url = Asset.getUrlAsset(plugin.managers.asset, `${params.baseUrl}/geometries/${name}`);
+            b = b.apply(StateTransforms.Data.Download, { url, isBinary: false, label: name }, { state: { isGhost: true } });
+            geometry_membrane = true;
+        } else {
+            const url = Asset.getUrlAsset(plugin.managers.asset, `${params.baseUrl}/membranes/${name}.bcif`);
+            b = b.apply(StateTransforms.Data.Download, { url, isBinary: true, label: name }, { state: { isGhost: true } });
+            legacy_membrane = true;
+        }
     }
-
-    const membrane = await b.apply(StateTransforms.Data.ParseCif, undefined, { state: { isGhost: true } })
-        .apply(StateTransforms.Model.TrajectoryFromMmCif, undefined, { state: { isGhost: true } })
-        .apply(StateTransforms.Model.ModelFromTrajectory, undefined, { state: { isGhost: true } })
-        .apply(StructureFromAssemblies, undefined, { state: { isGhost: true } })
-        .commit({ revertOnError: true });
-
-    const membraneParams = {
-        representation: params.preset.representation,
+    const props = {
+        type: {
+            name: 'assembly' as const,
+            params: { id: '1' }
+        }
     };
+    if (legacy_membrane) {
+        // old membrane
+        const membrane = await b.apply(StateTransforms.Data.ParseCif, undefined, { state: { isGhost: true } })
+            .apply(StateTransforms.Model.TrajectoryFromMmCif, undefined, { state: { isGhost: true } })
+            .apply(StateTransforms.Model.ModelFromTrajectory, undefined, { state: { isGhost: true } })
+            .apply(StructureFromAssemblies, undefined, { state: { isGhost: true } })
+            .commit({ revertOnError: true });
+        const membraneParams = {
+            ignoreLight: params.preset.adjustStyle,
+            representation: params.preset.representation,
+        };
+        await CellpackMembranePreset.apply(membrane, membraneParams, plugin);
+    } else if (geometry_membrane) {
+        await b.apply(StateTransforms.Data.ParsePly, undefined, { state: { isGhost: true } })
+            .apply(StateTransforms.Model.ShapeFromPly)
+            .apply(StateTransforms.Representation.ShapeRepresentation3D, { xrayShaded: true,
+                doubleSided: true, coloring: { name: 'uniform', params: { color: ColorNames.orange } } })
+            .commit({ revertOnError: true });
+    } else {
+        const membrane = await b.apply(StateTransforms.Data.ParseCif, undefined, { state: { isGhost: true } })
+            .apply(StateTransforms.Model.TrajectoryFromMmCif, undefined, { state: { isGhost: true } })
+            .apply(StateTransforms.Model.ModelFromTrajectory, undefined, { state: { isGhost: true } })
+            .apply(StateTransforms.Model.StructureFromModel, props, { state: { isGhost: true } })
+            .commit({ revertOnError: true });
+        const membraneParams = {
+            ignoreLight: params.preset.adjustStyle,
+            representation: params.preset.representation,
+        };
+        await CellpackMembranePreset.apply(membrane, membraneParams, plugin);
+    }
+}
 
-    await CellpackMembranePreset.apply(membrane, membraneParams, plugin);
+async function handleMembraneSpheres(state: State, primitives: CompartmentPrimitives) {
+    const nSpheres = primitives.positions!.length / 3;
+    // console.log('ok mb ', nSpheres);
+    // TODO : take in account the type of the primitives.
+    for (let j = 0; j < nSpheres; j++) {
+        await state.build()
+            .toRoot()
+            .apply(CreateCompartmentSphere, {
+                center: Vec3.create(
+                    primitives.positions![j * 3 + 0],
+                    primitives.positions![j * 3 + 1],
+                    primitives.positions![j * 3 + 2]
+                ),
+                radius: primitives!.radii![j]
+            })
+            .commit();
+    }
 }
 
 async function loadPackings(plugin: PluginContext, runtime: RuntimeContext, state: State, params: LoadCellPackModelParams) {
     const ingredientFiles = params.ingredients || [];
 
     let cellPackJson: StateBuilder.To<PSO.Format.Json, StateTransformer<PSO.Data.String, PSO.Format.Json>>;
+    let resultsFile: Asset.File | null = params.results;
     if (params.source.name === 'id') {
         const url = Asset.getUrlAsset(plugin.managers.asset, getCellPackModelUrl(params.source.params, params.baseUrl));
         cellPackJson = state.build().toRoot()
@@ -506,29 +474,36 @@ async function loadPackings(plugin: PluginContext, runtime: RuntimeContext, stat
             return;
         }
 
-        let jsonFile: Asset.File;
+        let modelFile: Asset.File;
         if (file.name.toLowerCase().endsWith('.zip')) {
             const data = await readFromFile(file.file, 'zip').runInContext(runtime);
-            jsonFile = Asset.File(new File([data['model.json']], 'model.json'));
+            if (data['model.json']) {
+                modelFile = Asset.File(new File([data['model.json']], 'model.json'));
+            } else {
+                throw new Error('model.json missing from zip file');
+            }
+            if (data['results.bin']) {
+                resultsFile = Asset.File(new File([data['results.bin']], 'results.bin'));
+            }
             objectForEach(data, (v, k) => {
                 if (k === 'model.json') return;
+                if (k === 'results.bin') return;
                 ingredientFiles.push(Asset.File(new File([v], k)));
             });
         } else {
-            jsonFile = file;
+            modelFile = file;
         }
-
         cellPackJson = state.build().toRoot()
-            .apply(StateTransforms.Data.ReadFile, { file: jsonFile, isBinary: false, label: jsonFile.name }, { state: { isGhost: true } });
+            .apply(StateTransforms.Data.ReadFile, { file: modelFile, isBinary: false, label: modelFile.name }, { state: { isGhost: true } });
     }
 
     const cellPackBuilder = cellPackJson
         .apply(StateTransforms.Data.ParseJson, undefined, { state: { isGhost: true } })
-        .apply(ParseCellPack);
+        .apply(ParseCellPack, { resultsFile, baseUrl: params.baseUrl });
 
     const cellPackObject = await state.updateTree(cellPackBuilder).runInContext(runtime);
-    const { packings } = cellPackObject.obj!.data;
 
+    const { packings } = cellPackObject.obj!.data;
     await handleHivRna(plugin, packings, params.baseUrl);
 
     for (let i = 0, il = packings.length; i < il; ++i) {
@@ -541,11 +516,34 @@ async function loadPackings(plugin: PluginContext, runtime: RuntimeContext, stat
 
         const packingParams = {
             traceOnly: params.preset.traceOnly,
+            ignoreLight: params.preset.adjustStyle,
             representation: params.preset.representation,
         };
         await CellpackPackingPreset.apply(packing, packingParams, plugin);
-        if ( packings[i].location === 'surface' && params.membrane){
-            await loadMembrane(plugin, packings[i].name, state, params);
+        if (packings[i].compartment) {
+            if (params.membrane === 'lipids') {
+                if (packings[i].compartment!.geom_type) {
+                    if (packings[i].compartment!.geom_type === 'file') {
+                        // TODO: load mesh files or vertex,faces data
+                        await loadMembrane(plugin, packings[i].compartment!.filename!, state, params);
+                    } else if (packings[i].compartment!.compartment_primitives) {
+                        await handleMembraneSpheres(state, packings[i].compartment!.compartment_primitives!);
+                    }
+                } else {
+                    // try loading membrane from repo as a bcif file or from the given list of files.
+                    if (params.membrane === 'lipids') {
+                        await loadMembrane(plugin, packings[i].name, state, params);
+                    }
+                }
+            } else if (params.membrane === 'geometry') {
+                if (packings[i].compartment!.compartment_primitives) {
+                    await handleMembraneSpheres(state, packings[i].compartment!.compartment_primitives!);
+                } else if (packings[i].compartment!.geom_type === 'file') {
+                    if (packings[i].compartment!.filename!.toLowerCase().endsWith('.ply')) {
+                        await loadMembrane(plugin, packings[i].compartment!.filename!, state, params);
+                    }
+                }
+            }
         }
     }
 }
@@ -555,22 +553,23 @@ const LoadCellPackModelParams = {
         'id': PD.Select('InfluenzaModel2.json', [
             ['blood_hiv_immature_inside.json', 'Blood HIV immature'],
             ['HIV_immature_model.json', 'HIV immature'],
-            ['BloodHIV1.0_mixed_fixed_nc1.cpr', 'Blood HIV'],
-            ['HIV-1_0.1.6-8_mixed_radii_pdb.cpr', 'HIV'],
+            ['Blood_HIV.json', 'Blood HIV'],
+            ['HIV-1_0.1.6-8_mixed_radii_pdb.json', 'HIV'],
             ['influenza_model1.json', 'Influenza envelope'],
-            ['InfluenzaModel2.json', 'Influenza Complete'],
+            ['InfluenzaModel2.json', 'Influenza complete'],
             ['ExosomeModel.json', 'Exosome Model'],
-            ['Mycoplasma1.5_mixed_pdb_fixed.cpr', 'Mycoplasma simple'],
-            ['MycoplasmaModel.json', 'Mycoplasma WholeCell model'],
+            ['MycoplasmaGenitalium.json', 'Mycoplasma Genitalium curated model'],
         ] as const, { description: 'Download the model definition with `id` from the server at `baseUrl.`' }),
-        'file': PD.File({ accept: '.json,.cpr,.zip', description: 'Open model definition from .json/.cpr file or open .zip file containing model definition plus ingredients.' }),
+        'file': PD.File({ accept: '.json,.cpr,.zip', description: 'Open model definition from .json/.cpr file or open .zip file containing model definition plus ingredients.', label: 'Recipe file' }),
     }, { options: [['id', 'Id'], ['file', 'File']] }),
     baseUrl: PD.Text(DefaultCellPackBaseUrl),
-    membrane: PD.Boolean(true),
-    ingredients: PD.FileList({ accept: '.cif,.bcif,.pdb', label: 'Ingredients' }),
+    results: PD.File({ accept: '.bin', description: 'open results file in binary format from cellpackgpu for the specified recipe', label: 'Results file' }),
+    membrane: PD.Select('lipids', PD.arrayToOptions(['lipids', 'geometry', 'none'])),
+    ingredients: PD.FileList({ accept: '.cif,.bcif,.pdb', label: 'Ingredient files' }),
     preset: PD.Group({
         traceOnly: PD.Boolean(false),
-        representation: PD.Select('gaussian-surface', PD.arrayToOptions(['spacefill', 'gaussian-surface', 'point', 'orientation']))
+        adjustStyle: PD.Boolean(true),
+        representation: PD.Select('gaussian-surface', PD.arrayToOptions(['spacefill', 'gaussian-surface', 'point', 'orientation'] as const))
     }, { isExpanded: true })
 };
 type LoadCellPackModelParams = PD.Values<typeof LoadCellPackModelParams>
@@ -580,5 +579,55 @@ export const LoadCellPackModel = StateAction.build({
     params: LoadCellPackModelParams,
     from: PSO.Root
 })(({ state, params }, ctx: PluginContext) => Task.create('CellPack Loader', async taskCtx => {
+    if (params.preset.adjustStyle) {
+        ctx.managers.interactivity.setProps({ granularity: 'chain' });
+        ctx.managers.structure.component.setOptions({
+            ... ctx.managers.structure.component.state.options,
+            visualQuality: 'custom',
+            ignoreLight: true,
+            hydrogens: 'hide-all',
+        });
+        ctx.canvas3d?.setProps({
+            multiSample: { mode: 'off' },
+            cameraClipping: { far: false },
+            renderer: { colorMarker: false },
+            marking: {
+                enabled: true,
+                ghostEdgeStrength: 1,
+            },
+            postprocessing: {
+                occlusion: {
+                    name: 'on',
+                    params: {
+                        samples: 32,
+                        multiScale: { name: 'off', params: {} },
+                        radius: 8,
+                        bias: 1,
+                        blurKernelSize: 15,
+                        resolutionScale: 1,
+                        color: Color(0x000000),
+                    }
+                },
+                shadow: {
+                    name: 'on',
+                    params: {
+                        bias: 0.6,
+                        maxDistance: 80,
+                        steps: 3,
+                        tolerance: 1.0,
+                    }
+                },
+                outline: {
+                    name: 'on',
+                    params: {
+                        scale: 1,
+                        threshold: 0.33,
+                        color: ColorNames.black,
+                        includeTransparent: true,
+                    }
+                }
+            }
+        });
+    }
     await loadPackings(ctx, taskCtx, state, params);
-}));
+}));

src/extensions/cellpack/preset.ts

@@ -1,7 +1,8 @@
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author Ludovic Autin <ludovic.autin@gmail.com>
  */
 
 import { StateObjectRef } from '../../mol-state';
@@ -9,12 +10,11 @@ import { StructureRepresentationPresetProvider, presetStaticComponent } from '..
 import { ParamDefinition as PD } from '../../mol-util/param-definition';
 import { ColorNames } from '../../mol-util/color/names';
 import { CellPackGenerateColorThemeProvider } from './color/generate';
-import { CellPackInfoProvider } from './property';
-import { CellPackProvidedColorThemeProvider } from './color/provided';
 
 export const CellpackPackingPresetParams = {
     traceOnly: PD.Boolean(true),
-    representation: PD.Select('gaussian-surface', PD.arrayToOptions(['gaussian-surface', 'spacefill', 'point', 'orientation'])),
+    ignoreLight: PD.Boolean(false),
+    representation: PD.Select('gaussian-surface', PD.arrayToOptions(['gaussian-surface', 'spacefill', 'point', 'orientation'] as const)),
 };
 export type CellpackPackingPresetParams = PD.ValuesFor<typeof CellpackPackingPresetParams>
 
@@ -28,7 +28,9 @@ export const CellpackPackingPreset = StructureRepresentationPresetProvider({
 
         const reprProps = {
             ignoreHydrogens: true,
-            traceOnly: params.traceOnly
+            traceOnly: params.traceOnly,
+            instanceGranularity: true,
+            ignoreLight: params.ignoreLight,
         };
         const components = {
             polymer: await presetStaticComponent(plugin, structureCell, 'polymer')
@@ -38,12 +40,12 @@ export const CellpackPackingPreset = StructureRepresentationPresetProvider({
             Object.assign(reprProps, {
                 quality: 'custom', resolution: 10, radiusOffset: 2, doubleSided: false
             });
-        } else if (params.representation === 'spacefill' && params.traceOnly) {
-            Object.assign(reprProps, { sizeFactor: 2 });
+        } else if (params.representation === 'spacefill') {
+            Object.assign(reprProps, { sizeFactor: params.traceOnly ? 2 : 1 });
         }
 
-        const info = structureCell.obj?.data && CellPackInfoProvider.get(structureCell.obj?.data).value;
-        const color = info?.colors ? CellPackProvidedColorThemeProvider.name : CellPackGenerateColorThemeProvider.name;
+        // default is generated
+        const color = CellPackGenerateColorThemeProvider.name;
 
         const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, {});
         const representations = {
@@ -58,7 +60,8 @@ export const CellpackPackingPreset = StructureRepresentationPresetProvider({
 //
 
 export const CellpackMembranePresetParams = {
-    representation: PD.Select('gaussian-surface', PD.arrayToOptions(['gaussian-surface', 'spacefill', 'point', 'orientation'])),
+    ignoreLight: PD.Boolean(false),
+    representation: PD.Select('gaussian-surface', PD.arrayToOptions(['gaussian-surface', 'spacefill', 'point', 'orientation'] as const)),
 };
 export type CellpackMembranePresetParams = PD.ValuesFor<typeof CellpackMembranePresetParams>
 
@@ -72,6 +75,8 @@ export const CellpackMembranePreset = StructureRepresentationPresetProvider({
 
         const reprProps = {
             ignoreHydrogens: true,
+            instanceGranularity: true,
+            ignoreLight: params.ignoreLight,
         };
         const components = {
             membrane: await presetStaticComponent(plugin, structureCell, 'all', { label: 'Membrane' })
@@ -85,11 +90,11 @@ export const CellpackMembranePreset = StructureRepresentationPresetProvider({
 
         const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, {});
         const representations = {
-            membrane: builder.buildRepresentation(update, components.membrane, { type: 'gaussian-surface', typeParams: { ...typeParams, ...reprProps }, color: 'uniform', colorParams: { value: ColorNames.lightgrey } }, { tag: 'all' })
+            membrane: builder.buildRepresentation(update, components.membrane, { type: params.representation, typeParams: { ...typeParams, ...reprProps }, color: 'uniform', colorParams: { value: ColorNames.lightgrey } }, { tag: 'all' })
         };
 
         await update.commit({ revertOnError: true });
 
         return { components, representations };
     }
-});
+});

src/extensions/cellpack/property.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -34,4 +34,4 @@ export const CellPackInfoProvider: CustomStructureProperty.Provider<typeof CellP
             value: { ...CellPackInfoParams.info.defaultValue, ...props.info }
         };
     }
-});
+});

src/extensions/cellpack/representation.ts

@@ -0,0 +1,70 @@
+/**
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author Ludovic Autin <ludovic.autin@gmail.com>
+ */
+
+import { ShapeRepresentation } from '../../mol-repr/shape/representation';
+import { Shape } from '../../mol-model/shape';
+import { ColorNames } from '../../mol-util/color/names';
+import { RuntimeContext } from '../../mol-task';
+import { ParamDefinition as PD } from '../../mol-util/param-definition';
+import { Mesh } from '../../mol-geo/geometry/mesh/mesh';
+import { MeshBuilder } from '../../mol-geo/geometry/mesh/mesh-builder';
+// import { Polyhedron, DefaultPolyhedronProps } from '../../mol-geo/primitive/polyhedron';
+// import { Icosahedron } from '../../mol-geo/primitive/icosahedron';
+import { Sphere } from '../../mol-geo/primitive/sphere';
+import { Mat4, Vec3 } from '../../mol-math/linear-algebra';
+import { RepresentationParamsGetter, Representation, RepresentationContext } from '../../mol-repr/representation';
+
+
+interface MembraneSphereData {
+    radius: number
+    center: Vec3
+}
+
+
+const MembraneSphereParams = {
+    ...Mesh.Params,
+    cellColor: PD.Color(ColorNames.orange),
+    cellScale: PD.Numeric(2, { min: 0.1, max: 5, step: 0.1 }),
+    radius: PD.Numeric(2, { min: 0.1, max: 5, step: 0.1 }),
+    center: PD.Vec3(Vec3.create(0, 0, 0)),
+    quality: { ...Mesh.Params.quality, isEssential: false },
+};
+
+type MeshParams = typeof MembraneSphereParams
+
+const MembraneSphereVisuals = {
+    'mesh': (ctx: RepresentationContext, getParams: RepresentationParamsGetter<MembraneSphereData, MeshParams>) => ShapeRepresentation(getMBShape, Mesh.Utils),
+};
+
+export const MBParams = {
+    ...MembraneSphereParams
+};
+export type MBParams = typeof MBParams
+export type UnitcellProps = PD.Values<MBParams>
+
+function getMBMesh(data: MembraneSphereData, props: UnitcellProps, mesh?: Mesh) {
+    const state = MeshBuilder.createState(256, 128, mesh);
+    const radius = props.radius;
+    const asphere = Sphere(3);
+    const trans: Mat4 = Mat4.identity();
+    Mat4.fromScaling(trans, Vec3.create(radius, radius, radius));
+    state.currentGroup = 1;
+    MeshBuilder.addPrimitive(state, trans, asphere);
+    const m = MeshBuilder.getMesh(state);
+    return m;
+}
+
+function getMBShape(ctx: RuntimeContext, data: MembraneSphereData, props: UnitcellProps, shape?: Shape<Mesh>) {
+    const geo = getMBMesh(data, props, shape && shape.geometry);
+    const label = 'mb';
+    return Shape.create(label, data, geo, () => props.cellColor, () => 1, () => label);
+}
+
+export type MBRepresentation = Representation<MembraneSphereData, MBParams>
+export function MBRepresentation(ctx: RepresentationContext, getParams: RepresentationParamsGetter<MembraneSphereData, MBParams>): MBRepresentation {
+    return Representation.createMulti('MB', ctx, getParams, Representation.StateBuilder, MembraneSphereVisuals as unknown as Representation.Def<MembraneSphereData, MBParams>);
+}

src/extensions/cellpack/state.ts

@@ -1,7 +1,8 @@
 /**
- * Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author Ludovic Autin <ludovic.autin@gmail.com>
  */
 
 import { PluginStateObject as PSO, PluginStateTransform } from '../../mol-plugin-state/objects';
@@ -15,9 +16,13 @@ import { PluginContext } from '../../mol-plugin/context';
 import { CellPackInfoProvider } from './property';
 import { Structure, StructureSymmetry, Unit, Model } from '../../mol-model/structure';
 import { ModelSymmetry } from '../../mol-model-formats/structure/property/symmetry';
+import { Vec3, Quat } from '../../mol-math/linear-algebra';
+import { StateTransformer } from '../../mol-state';
+import { MBRepresentation, MBParams } from './representation';
+import { IsNativeEndianLittle, flipByteOrder } from '../../mol-io/common/binary';
+import { getFloatValue } from './util';
 
-export const DefaultCellPackBaseUrl = 'https://mesoscope.scripps.edu/data/cellPACK_data/cellPACK_database_1.1.0/';
-
+export const DefaultCellPackBaseUrl = 'https://raw.githubusercontent.com/mesoscope/cellPACK_data/master/cellPACK_database_1.1.0';
 export class CellPack extends PSO.Create<_CellPack>({ name: 'CellPack', typeClass: 'Object' }) { }
 
 export { ParseCellPack };
@@ -26,26 +31,173 @@ const ParseCellPack = PluginStateTransform.BuiltIn({
     name: 'parse-cellpack',
     display: { name: 'Parse CellPack', description: 'Parse CellPack from JSON data' },
     from: PSO.Format.Json,
-    to: CellPack
+    to: CellPack,
+    params: a => {
+        return {
+            resultsFile: PD.File({ accept: '.bin' }),
+            baseUrl: PD.Text(DefaultCellPackBaseUrl)
+        };
+    }
 })({
-    apply({ a }) {
+    apply({ a, params, cache }, plugin: PluginContext) {
         return Task.create('Parse CellPack', async ctx => {
             const cell = a.data as Cell;
-
+            let counter_id = 0;
+            let fiber_counter_id = 0;
+            let comp_counter = 0;
             const packings: CellPacking[] = [];
             const { compartments, cytoplasme } = cell;
+            if (!cell.mapping_ids) cell.mapping_ids = {};
+            if (cytoplasme) {
+                packings.push({ name: 'Cytoplasme', location: 'cytoplasme', ingredients: cytoplasme.ingredients });
+                for (const iName in cytoplasme.ingredients) {
+                    if (cytoplasme.ingredients[iName].ingtype === 'fiber') {
+                        cell.mapping_ids[-(fiber_counter_id + 1)] = [comp_counter, iName];
+                        if (!cytoplasme.ingredients[iName].nbCurve) cytoplasme.ingredients[iName].nbCurve = 0;
+                        fiber_counter_id++;
+                    } else {
+                        cell.mapping_ids[counter_id] = [comp_counter, iName];
+                        if (!cytoplasme.ingredients[iName].results) { cytoplasme.ingredients[iName].results = []; }
+                        counter_id++;
+                    }
+                }
+                comp_counter++;
+            }
             if (compartments) {
                 for (const name in compartments) {
                     const { surface, interior } = compartments[name];
-                    if (surface) packings.push({ name, location: 'surface', ingredients: surface.ingredients });
-                    if (interior) packings.push({ name, location: 'interior', ingredients: interior.ingredients });
+                    let filename = '';
+                    if (compartments[name].geom_type === 'file') {
+                        filename = (compartments[name].geom) ? compartments[name].geom as string : '';
+                    }
+                    const compartment = { filename: filename, geom_type: compartments[name].geom_type, compartment_primitives: compartments[name].mb };
+                    if (surface) {
+                        packings.push({ name, location: 'surface', ingredients: surface.ingredients, compartment: compartment });
+                        for (const iName in surface.ingredients) {
+                            if (surface.ingredients[iName].ingtype === 'fiber') {
+                                cell.mapping_ids[-(fiber_counter_id + 1)] = [comp_counter, iName];
+                                if (!surface.ingredients[iName].nbCurve) surface.ingredients[iName].nbCurve = 0;
+                                fiber_counter_id++;
+                            } else {
+                                cell.mapping_ids[counter_id] = [comp_counter, iName];
+                                if (!surface.ingredients[iName].results) { surface.ingredients[iName].results = []; }
+                                counter_id++;
+                            }
+                        }
+                        comp_counter++;
+                    }
+                    if (interior) {
+                        if (!surface) packings.push({ name, location: 'interior', ingredients: interior.ingredients, compartment: compartment });
+                        else packings.push({ name, location: 'interior', ingredients: interior.ingredients });
+                        for (const iName in interior.ingredients) {
+                            if (interior.ingredients[iName].ingtype === 'fiber') {
+                                cell.mapping_ids[-(fiber_counter_id + 1)] = [comp_counter, iName];
+                                if (!interior.ingredients[iName].nbCurve) interior.ingredients[iName].nbCurve = 0;
+                                fiber_counter_id++;
+                            } else {
+                                cell.mapping_ids[counter_id] = [comp_counter, iName];
+                                if (!interior.ingredients[iName].results) { interior.ingredients[iName].results = []; }
+                                counter_id++;
+                            }
+                        }
+                        comp_counter++;
+                    }
                 }
             }
-            if (cytoplasme) packings.push({ name: 'Cytoplasme', location: 'cytoplasme', ingredients: cytoplasme.ingredients });
+            const { options } = cell;
+            let resultsAsset: Asset.Wrapper<'binary'> | undefined;
+            if (params.resultsFile) {
+                resultsAsset = await plugin.runTask(plugin.managers.asset.resolve(params.resultsFile, 'binary', true));
+            } else if (options?.resultfile) {
+                const url = `${params.baseUrl}/results/${options.resultfile}`;
+                resultsAsset = await plugin.runTask(plugin.managers.asset.resolve(Asset.getUrlAsset(plugin.managers.asset, url), 'binary', true));
+            }
+            if (resultsAsset) {
+                (cache as any).asset = resultsAsset;
+                const results = resultsAsset.data;
+                // flip the byte order if needed
+                const buffer = IsNativeEndianLittle ? results.buffer : flipByteOrder(results, 4);
+                const numbers = new DataView(buffer);
+                const ninst = getFloatValue(numbers, 0);
+                const npoints = getFloatValue(numbers, 4);
+                const ncurve = getFloatValue(numbers, 8);
 
+                let offset = 12;
+
+                if (ninst !== 0) {
+                    const pos = new Float32Array(buffer, offset, ninst * 4);
+                    offset += ninst * 4 * 4;
+                    const quat = new Float32Array(buffer, offset, ninst * 4);
+                    offset += ninst * 4 * 4;
+
+                    for (let i = 0; i < ninst; i++) {
+                        const x: number = pos[i * 4 + 0];
+                        const y: number = pos[i * 4 + 1];
+                        const z: number = pos[i * 4 + 2];
+                        const ingr_id = pos[i * 4 + 3] as number;
+                        const pid = cell.mapping_ids![ingr_id];
+                        if (!packings[pid[0]].ingredients[pid[1]].results) {
+                            packings[pid[0]].ingredients[pid[1]].results = [];
+                        }
+                        packings[pid[0]].ingredients[pid[1]].results.push([Vec3.create(x, y, z),
+                            Quat.create(quat[i * 4 + 0], quat[i * 4 + 1], quat[i * 4 + 2], quat[i * 4 + 3])]);
+                    }
+                }
+
+                if (npoints !== 0) {
+                    const ctr_pos = new Float32Array(buffer, offset, npoints * 4);
+                    offset += npoints * 4 * 4;
+                    offset += npoints * 4 * 4;
+                    const ctr_info = new Float32Array(buffer, offset, npoints * 4);
+                    offset += npoints * 4 * 4;
+                    const curve_ids = new Float32Array(buffer, offset, ncurve * 4);
+                    offset += ncurve * 4 * 4;
+
+                    let counter = 0;
+                    let ctr_points: Vec3[] = [];
+                    let prev_ctype = 0;
+                    let prev_cid = 0;
+
+                    for (let i = 0; i < npoints; i++) {
+                        const x: number = -ctr_pos[i * 4 + 0];
+                        const y: number = ctr_pos[i * 4 + 1];
+                        const z: number = ctr_pos[i * 4 + 2];
+                        const cid: number = ctr_info[i * 4 + 0]; // curve id
+                        const ctype: number = curve_ids[cid * 4 + 0]; // curve type
+                        // cid  148 165 -1 0
+                        // console.log("cid ",cid,ctype,prev_cid,prev_ctype);//165,148
+                        if (prev_ctype !== ctype) {
+                            const pid = cell.mapping_ids![-prev_ctype - 1];
+                            const cname = `curve${counter}`;
+                            packings[pid[0]].ingredients[pid[1]].nbCurve = counter + 1;
+                            packings[pid[0]].ingredients[pid[1]][cname] = ctr_points;
+                            ctr_points = [];
+                            counter = 0;
+                        } else if (prev_cid !== cid) {
+                            ctr_points = [];
+                            const pid = cell.mapping_ids![-prev_ctype - 1];
+                            const cname = `curve${counter}`;
+                            packings[pid[0]].ingredients[pid[1]][cname] = ctr_points;
+                            counter += 1;
+                        }
+                        ctr_points.push(Vec3.create(x, y, z));
+                        prev_ctype = ctype;
+                        prev_cid = cid;
+                    }
+
+                    // do the last one
+                    const pid = cell.mapping_ids![-prev_ctype - 1];
+                    const cname = `curve${counter}`;
+                    packings[pid[0]].ingredients[pid[1]].nbCurve = counter + 1;
+                    packings[pid[0]].ingredients[pid[1]][cname] = ctr_points;
+                }
+            }
             return new CellPack({ cell, packings });
         });
-    }
+    },
+    dispose({ cache }) {
+        ((cache as any)?.asset as Asset.Wrapper | undefined)?.dispose();
+    },
 });
 
 export { StructureFromCellpack };
@@ -77,14 +229,13 @@ const StructureFromCellpack = PluginStateTransform.BuiltIn({
             await CellPackInfoProvider.attach({ runtime: ctx, assetManager: plugin.managers.asset }, structure, {
                 info: { packingsCount: a.data.packings.length, packingIndex: params.packing, colors }
             });
-
             (cache as any).assets = assets;
-            return new PSO.Molecule.Structure(structure, { label: packing.name });
+            return new PSO.Molecule.Structure(structure, { label: packing.name + '.' + packing.location });
         });
     },
     dispose({ b, cache }) {
         const assets = (cache as any).assets as Asset.Wrapper[];
-        if(assets) {
+        if (assets) {
             for (const a of assets) a.dispose();
         }
 
@@ -115,17 +266,17 @@ const StructureFromAssemblies = PluginStateTransform.BuiltIn({
             // TODO: optimze
             // TODO: think of ways how to fast-track changes to this for animations
             const model = a.data;
-            let initial_structure = Structure.ofModel(model);
+            const initial_structure = Structure.ofModel(model);
             const structures: Structure[] = [];
             let structure: Structure = initial_structure;
             // the list of asambly *?
             const symmetry = ModelSymmetry.Provider.get(model);
-            if (symmetry && symmetry.assemblies.length !== 0){
+            if (symmetry && symmetry.assemblies.length !== 0) {
                 for (const a of symmetry.assemblies) {
                     const s = await StructureSymmetry.buildAssembly(initial_structure, a.id).runInContext(ctx);
                     structures.push(s);
                 }
-                const builder = Structure.Builder();
+                const builder = Structure.Builder({ label: 'Membrane' });
                 let offsetInvariantId = 0;
                 for (const s of structures) {
                     let maxInvariantId = 0;
@@ -137,7 +288,7 @@ const StructureFromAssemblies = PluginStateTransform.BuiltIn({
                     offsetInvariantId += maxInvariantId + 1;
                 }
                 structure = builder.getStructure();
-                for( let i = 0, il = structure.models.length; i < il; ++i) {
+                for (let i = 0, il = structure.models.length; i < il; ++i) {
                     Model.TrajectoryInfo.set(structure.models[i], { size: il, index: i });
                 }
             }
@@ -148,3 +299,28 @@ const StructureFromAssemblies = PluginStateTransform.BuiltIn({
         b?.data.customPropertyDescriptors.dispose();
     }
 });
+
+const CreateTransformer = StateTransformer.builderFactory('cellPACK');
+export const CreateCompartmentSphere = CreateTransformer({
+    name: 'create-compartment-sphere',
+    display: 'CompartmentSphere',
+    from: PSO.Root, // or whatever data source
+    to: PSO.Shape.Representation3D,
+    params: {
+        center: PD.Vec3(Vec3()),
+        radius: PD.Numeric(1),
+        label: PD.Text(`Compartment Sphere`)
+    }
+})({
+    canAutoUpdate({ oldParams, newParams }) {
+        return true;
+    },
+    apply({ a, params }, plugin: PluginContext) {
+        return Task.create('Compartment Sphere', async ctx => {
+            const data = params;
+            const repr = MBRepresentation({ webgl: plugin.canvas3d?.webgl, ...plugin.representation.structure.themes }, () => (MBParams));
+            await repr.createOrUpdate({ ...params, quality: 'custom', xrayShaded: true, doubleSided: true }, data).runInContext(ctx);
+            return new PSO.Shape.Representation3D({ repr, sourceData: a }, { label: data.label });
+        });
+    }
+});

src/extensions/cellpack/util.ts

@@ -1,7 +1,8 @@
 /**
- * Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author Ludovic Autin <ludovic.autin@gmail.com>
  */
 
 import { CIF } from '../../mol-io/reader/cif';
@@ -37,11 +38,11 @@ async function downloadPDB(plugin: PluginContext, url: string, id: string, asset
 }
 
 export async function getFromPdb(plugin: PluginContext, pdbId: string, assetManager: AssetManager) {
-    const { cif, asset } = await downloadCif(plugin, `https://models.rcsb.org/${pdbId.toUpperCase()}.bcif`, true, assetManager);
+    const { cif, asset } = await downloadCif(plugin, `https://models.rcsb.org/${pdbId}.bcif`, true, assetManager);
     return { mmcif: cif.blocks[0], asset };
 }
 
-export async function getFromOPM(plugin: PluginContext, pdbId: string, assetManager: AssetManager){
+export async function getFromOPM(plugin: PluginContext, pdbId: string, assetManager: AssetManager) {
     const asset = await plugin.runTask(assetManager.resolve(Asset.getUrlAsset(assetManager, `https://opm-assets.storage.googleapis.com/pdb/${pdbId.toLowerCase()}.pdb`), 'string'));
     return { pdb: await parsePDBfile(plugin, asset.data, pdbId), asset };
 }
@@ -74,4 +75,35 @@ export function getStructureMean(structure: Structure) {
     }
     const { elementCount } = structure;
     return Vec3.create(xSum / elementCount, ySum / elementCount, zSum / elementCount);
+}
+
+export function getFloatValue(value: DataView, offset: number) {
+    // if the last byte is a negative value (MSB is 1), the final
+    // float should be too
+    const negative = value.getInt8(offset + 2) >>> 31;
+
+    // this is how the bytes are arranged in the byte array/DataView
+    // buffer
+    const [b0, b1, b2, exponent] = [
+        // get first three bytes as unsigned since we only care
+        // about the last 8 bits of 32-bit js number returned by
+        // getUint8().
+        // Should be the same as: getInt8(offset) & -1 >>> 24
+        value.getUint8(offset),
+        value.getUint8(offset + 1),
+        value.getUint8(offset + 2),
+
+        // get the last byte, which is the exponent, as a signed int
+        // since it's already correct
+        value.getInt8(offset + 3)
+    ];
+
+    let mantissa = b0 | (b1 << 8) | (b2 << 16);
+    if (negative) {
+        // need to set the most significant 8 bits to 1's since a js
+        // number is 32 bits but our mantissa is only 24.
+        mantissa |= 255 << 24;
+    }
+
+    return mantissa * Math.pow(10, exponent);
 }

src/extensions/dnatco/behavior.ts

@@ -0,0 +1,59 @@
+/**
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Michal Malý <michal.maly@ibt.cas.cz>
+ * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
+ */
+
+import { PluginBehavior } from '../../mol-plugin/behavior/behavior';
+import { ParamDefinition as PD } from '../../mol-util/param-definition';
+import { ConfalPyramidsPreset } from './confal-pyramids/behavior';
+import { ConfalPyramidsColorThemeProvider } from './confal-pyramids/color';
+import { ConfalPyramidsProvider } from './confal-pyramids/property';
+import { ConfalPyramidsRepresentationProvider } from './confal-pyramids/representation';
+import { NtCTubePreset } from './ntc-tube/behavior';
+import { NtCTubeColorThemeProvider } from './ntc-tube/color';
+import { NtCTubeProvider } from './ntc-tube/property';
+import { NtCTubeRepresentationProvider } from './ntc-tube/representation';
+
+
+export const DnatcoNtCs = PluginBehavior.create<{ autoAttach: boolean, showToolTip: boolean }>({
+    name: 'dnatco-ntcs',
+    category: 'custom-props',
+    display: {
+        name: 'DNATCO NtC Annotations',
+        description: 'DNATCO NtC Annotations',
+    },
+    ctor: class extends PluginBehavior.Handler<{ autoAttach: boolean, showToolTip: boolean }> {
+        register(): void {
+            this.ctx.customModelProperties.register(ConfalPyramidsProvider, this.params.autoAttach);
+            this.ctx.customModelProperties.register(NtCTubeProvider, this.params.autoAttach);
+
+            this.ctx.representation.structure.themes.colorThemeRegistry.add(ConfalPyramidsColorThemeProvider);
+            this.ctx.representation.structure.registry.add(ConfalPyramidsRepresentationProvider);
+            this.ctx.representation.structure.themes.colorThemeRegistry.add(NtCTubeColorThemeProvider);
+            this.ctx.representation.structure.registry.add(NtCTubeRepresentationProvider);
+
+            this.ctx.builders.structure.representation.registerPreset(ConfalPyramidsPreset);
+            this.ctx.builders.structure.representation.registerPreset(NtCTubePreset);
+        }
+
+        unregister() {
+            this.ctx.customModelProperties.unregister(ConfalPyramidsProvider.descriptor.name);
+            this.ctx.customModelProperties.unregister(NtCTubeProvider.descriptor.name);
+
+            this.ctx.representation.structure.registry.remove(ConfalPyramidsRepresentationProvider);
+            this.ctx.representation.structure.themes.colorThemeRegistry.remove(ConfalPyramidsColorThemeProvider);
+            this.ctx.representation.structure.registry.remove(NtCTubeRepresentationProvider);
+            this.ctx.representation.structure.themes.colorThemeRegistry.remove(NtCTubeColorThemeProvider);
+
+            this.ctx.builders.structure.representation.unregisterPreset(ConfalPyramidsPreset);
+            this.ctx.builders.structure.representation.unregisterPreset(NtCTubePreset);
+        }
+    },
+    params: () => ({
+        autoAttach: PD.Boolean(true),
+        showToolTip: PD.Boolean(true)
+    })
+});
+

src/extensions/dnatco/color.ts

@@ -0,0 +1,219 @@
+/**
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Michal Malý <michal.maly@ibt.cas.cz>
+ * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
+ */
+
+import { Color, ColorMap } from '../../mol-util/color';
+
+export const DefaultNtCClassColors = {
+    A: 0xFFC1C1,
+    B: 0xC8CFFF,
+    BII: 0x0059DA,
+    miB: 0x3BE8FB,
+    Z: 0x01F60E,
+    IC: 0xFA5CFB,
+    OPN: 0xE90000,
+    SYN: 0xFFFF01,
+    N: 0xF2F2F2,
+};
+export const ErrorColor = Color(0xFFA10A);
+
+export const NtCColors = ColorMap({
+    NANT_Upr: DefaultNtCClassColors.N,
+    NANT_Lwr: DefaultNtCClassColors.N,
+    AA00_Upr: DefaultNtCClassColors.A,
+    AA00_Lwr: DefaultNtCClassColors.A,
+    AA02_Upr: DefaultNtCClassColors.A,
+    AA02_Lwr: DefaultNtCClassColors.A,
+    AA03_Upr: DefaultNtCClassColors.A,
+    AA03_Lwr: DefaultNtCClassColors.A,
+    AA04_Upr: DefaultNtCClassColors.A,
+    AA04_Lwr: DefaultNtCClassColors.A,
+    AA08_Upr: DefaultNtCClassColors.A,
+    AA08_Lwr: DefaultNtCClassColors.A,
+    AA09_Upr: DefaultNtCClassColors.A,
+    AA09_Lwr: DefaultNtCClassColors.A,
+    AA01_Upr: DefaultNtCClassColors.A,
+    AA01_Lwr: DefaultNtCClassColors.A,
+    AA05_Upr: DefaultNtCClassColors.A,
+    AA05_Lwr: DefaultNtCClassColors.A,
+    AA06_Upr: DefaultNtCClassColors.A,
+    AA06_Lwr: DefaultNtCClassColors.A,
+    AA10_Upr: DefaultNtCClassColors.A,
+    AA10_Lwr: DefaultNtCClassColors.A,
+    AA11_Upr: DefaultNtCClassColors.A,
+    AA11_Lwr: DefaultNtCClassColors.A,
+    AA07_Upr: DefaultNtCClassColors.A,
+    AA07_Lwr: DefaultNtCClassColors.A,
+    AA12_Upr: DefaultNtCClassColors.A,
+    AA12_Lwr: DefaultNtCClassColors.A,
+    AA13_Upr: DefaultNtCClassColors.A,
+    AA13_Lwr: DefaultNtCClassColors.A,
+    AB01_Upr: DefaultNtCClassColors.A,
+    AB01_Lwr: DefaultNtCClassColors.B,
+    AB02_Upr: DefaultNtCClassColors.A,
+    AB02_Lwr: DefaultNtCClassColors.B,
+    AB03_Upr: DefaultNtCClassColors.A,
+    AB03_Lwr: DefaultNtCClassColors.B,
+    AB04_Upr: DefaultNtCClassColors.A,
+    AB04_Lwr: DefaultNtCClassColors.B,
+    AB05_Upr: DefaultNtCClassColors.A,
+    AB05_Lwr: DefaultNtCClassColors.B,
+    BA01_Upr: DefaultNtCClassColors.B,
+    BA01_Lwr: DefaultNtCClassColors.A,
+    BA05_Upr: DefaultNtCClassColors.B,
+    BA05_Lwr: DefaultNtCClassColors.A,
+    BA09_Upr: DefaultNtCClassColors.B,
+    BA09_Lwr: DefaultNtCClassColors.A,
+    BA08_Upr: DefaultNtCClassColors.BII,
+    BA08_Lwr: DefaultNtCClassColors.A,
+    BA10_Upr: DefaultNtCClassColors.B,
+    BA10_Lwr: DefaultNtCClassColors.A,
+    BA13_Upr: DefaultNtCClassColors.BII,
+    BA13_Lwr: DefaultNtCClassColors.A,
+    BA16_Upr: DefaultNtCClassColors.BII,
+    BA16_Lwr: DefaultNtCClassColors.A,
+    BA17_Upr: DefaultNtCClassColors.BII,
+    BA17_Lwr: DefaultNtCClassColors.A,
+    BB00_Upr: DefaultNtCClassColors.B,
+    BB00_Lwr: DefaultNtCClassColors.B,
+    BB01_Upr: DefaultNtCClassColors.B,
+    BB01_Lwr: DefaultNtCClassColors.B,
+    BB17_Upr: DefaultNtCClassColors.B,
+    BB17_Lwr: DefaultNtCClassColors.B,
+    BB02_Upr: DefaultNtCClassColors.B,
+    BB02_Lwr: DefaultNtCClassColors.B,
+    BB03_Upr: DefaultNtCClassColors.B,
+    BB03_Lwr: DefaultNtCClassColors.B,
+    BB11_Upr: DefaultNtCClassColors.B,
+    BB11_Lwr: DefaultNtCClassColors.B,
+    BB16_Upr: DefaultNtCClassColors.B,
+    BB16_Lwr: DefaultNtCClassColors.B,
+    BB04_Upr: DefaultNtCClassColors.B,
+    BB04_Lwr: DefaultNtCClassColors.BII,
+    BB05_Upr: DefaultNtCClassColors.B,
+    BB05_Lwr: DefaultNtCClassColors.BII,
+    BB07_Upr: DefaultNtCClassColors.BII,
+    BB07_Lwr: DefaultNtCClassColors.BII,
+    BB08_Upr: DefaultNtCClassColors.BII,
+    BB08_Lwr: DefaultNtCClassColors.BII,
+    BB10_Upr: DefaultNtCClassColors.miB,
+    BB10_Lwr: DefaultNtCClassColors.miB,
+    BB12_Upr: DefaultNtCClassColors.miB,
+    BB12_Lwr: DefaultNtCClassColors.miB,
+    BB13_Upr: DefaultNtCClassColors.miB,
+    BB13_Lwr: DefaultNtCClassColors.miB,
+    BB14_Upr: DefaultNtCClassColors.miB,
+    BB14_Lwr: DefaultNtCClassColors.miB,
+    BB15_Upr: DefaultNtCClassColors.miB,
+    BB15_Lwr: DefaultNtCClassColors.miB,
+    BB20_Upr: DefaultNtCClassColors.miB,
+    BB20_Lwr: DefaultNtCClassColors.miB,
+    IC01_Upr: DefaultNtCClassColors.IC,
+    IC01_Lwr: DefaultNtCClassColors.IC,
+    IC02_Upr: DefaultNtCClassColors.IC,
+    IC02_Lwr: DefaultNtCClassColors.IC,
+    IC03_Upr: DefaultNtCClassColors.IC,
+    IC03_Lwr: DefaultNtCClassColors.IC,
+    IC04_Upr: DefaultNtCClassColors.IC,
+    IC04_Lwr: DefaultNtCClassColors.IC,
+    IC05_Upr: DefaultNtCClassColors.IC,
+    IC05_Lwr: DefaultNtCClassColors.IC,
+    IC06_Upr: DefaultNtCClassColors.IC,
+    IC06_Lwr: DefaultNtCClassColors.IC,
+    IC07_Upr: DefaultNtCClassColors.IC,
+    IC07_Lwr: DefaultNtCClassColors.IC,
+    OP01_Upr: DefaultNtCClassColors.OPN,
+    OP01_Lwr: DefaultNtCClassColors.OPN,
+    OP02_Upr: DefaultNtCClassColors.OPN,
+    OP02_Lwr: DefaultNtCClassColors.OPN,
+    OP03_Upr: DefaultNtCClassColors.OPN,
+    OP03_Lwr: DefaultNtCClassColors.OPN,
+    OP04_Upr: DefaultNtCClassColors.OPN,
+    OP04_Lwr: DefaultNtCClassColors.OPN,
+    OP05_Upr: DefaultNtCClassColors.OPN,
+    OP05_Lwr: DefaultNtCClassColors.OPN,
+    OP06_Upr: DefaultNtCClassColors.OPN,
+    OP06_Lwr: DefaultNtCClassColors.OPN,
+    OP07_Upr: DefaultNtCClassColors.OPN,
+    OP07_Lwr: DefaultNtCClassColors.OPN,
+    OP08_Upr: DefaultNtCClassColors.OPN,
+    OP08_Lwr: DefaultNtCClassColors.OPN,
+    OP09_Upr: DefaultNtCClassColors.OPN,
+    OP09_Lwr: DefaultNtCClassColors.OPN,
+    OP10_Upr: DefaultNtCClassColors.OPN,
+    OP10_Lwr: DefaultNtCClassColors.OPN,
+    OP11_Upr: DefaultNtCClassColors.OPN,
+    OP11_Lwr: DefaultNtCClassColors.OPN,
+    OP12_Upr: DefaultNtCClassColors.OPN,
+    OP12_Lwr: DefaultNtCClassColors.OPN,
+    OP13_Upr: DefaultNtCClassColors.OPN,
+    OP13_Lwr: DefaultNtCClassColors.OPN,
+    OP14_Upr: DefaultNtCClassColors.OPN,
+    OP14_Lwr: DefaultNtCClassColors.OPN,
+    OP15_Upr: DefaultNtCClassColors.OPN,
+    OP15_Lwr: DefaultNtCClassColors.OPN,
+    OP16_Upr: DefaultNtCClassColors.OPN,
+    OP16_Lwr: DefaultNtCClassColors.OPN,
+    OP17_Upr: DefaultNtCClassColors.OPN,
+    OP17_Lwr: DefaultNtCClassColors.OPN,
+    OP18_Upr: DefaultNtCClassColors.OPN,
+    OP18_Lwr: DefaultNtCClassColors.OPN,
+    OP19_Upr: DefaultNtCClassColors.OPN,
+    OP19_Lwr: DefaultNtCClassColors.OPN,
+    OP20_Upr: DefaultNtCClassColors.OPN,
+    OP20_Lwr: DefaultNtCClassColors.OPN,
+    OP21_Upr: DefaultNtCClassColors.OPN,
+    OP21_Lwr: DefaultNtCClassColors.OPN,
+    OP22_Upr: DefaultNtCClassColors.OPN,
+    OP22_Lwr: DefaultNtCClassColors.OPN,
+    OP23_Upr: DefaultNtCClassColors.OPN,
+    OP23_Lwr: DefaultNtCClassColors.OPN,
+    OP24_Upr: DefaultNtCClassColors.OPN,
+    OP24_Lwr: DefaultNtCClassColors.OPN,
+    OP25_Upr: DefaultNtCClassColors.OPN,
+    OP25_Lwr: DefaultNtCClassColors.OPN,
+    OP26_Upr: DefaultNtCClassColors.OPN,
+    OP26_Lwr: DefaultNtCClassColors.OPN,
+    OP27_Upr: DefaultNtCClassColors.OPN,
+    OP27_Lwr: DefaultNtCClassColors.OPN,
+    OP28_Upr: DefaultNtCClassColors.OPN,
+    OP28_Lwr: DefaultNtCClassColors.OPN,
+    OP29_Upr: DefaultNtCClassColors.OPN,
+    OP29_Lwr: DefaultNtCClassColors.OPN,
+    OP30_Upr: DefaultNtCClassColors.OPN,
+    OP30_Lwr: DefaultNtCClassColors.OPN,
+    OP31_Upr: DefaultNtCClassColors.OPN,
+    OP31_Lwr: DefaultNtCClassColors.OPN,
+    OPS1_Upr: DefaultNtCClassColors.OPN,
+    OPS1_Lwr: DefaultNtCClassColors.OPN,
+    OP1S_Upr: DefaultNtCClassColors.OPN,
+    OP1S_Lwr: DefaultNtCClassColors.SYN,
+    AAS1_Upr: DefaultNtCClassColors.SYN,
+    AAS1_Lwr: DefaultNtCClassColors.A,
+    AB1S_Upr: DefaultNtCClassColors.A,
+    AB1S_Lwr: DefaultNtCClassColors.SYN,
+    AB2S_Upr: DefaultNtCClassColors.A,
+    AB2S_Lwr: DefaultNtCClassColors.SYN,
+    BB1S_Upr: DefaultNtCClassColors.B,
+    BB1S_Lwr: DefaultNtCClassColors.SYN,
+    BB2S_Upr: DefaultNtCClassColors.B,
+    BB2S_Lwr: DefaultNtCClassColors.SYN,
+    BBS1_Upr: DefaultNtCClassColors.SYN,
+    BBS1_Lwr: DefaultNtCClassColors.B,
+    ZZ01_Upr: DefaultNtCClassColors.Z,
+    ZZ01_Lwr: DefaultNtCClassColors.Z,
+    ZZ02_Upr: DefaultNtCClassColors.Z,
+    ZZ02_Lwr: DefaultNtCClassColors.Z,
+    ZZ1S_Upr: DefaultNtCClassColors.Z,
+    ZZ1S_Lwr: DefaultNtCClassColors.SYN,
+    ZZ2S_Upr: DefaultNtCClassColors.Z,
+    ZZ2S_Lwr: DefaultNtCClassColors.SYN,
+    ZZS1_Upr: DefaultNtCClassColors.SYN,
+    ZZS1_Lwr: DefaultNtCClassColors.Z,
+    ZZS2_Upr: DefaultNtCClassColors.SYN,
+    ZZS2_Lwr: DefaultNtCClassColors.Z,
+});
+

src/extensions/dnatco/confal-pyramids/behavior.ts

@@ -6,23 +6,22 @@
  */
 
 import { ConfalPyramidsColorThemeProvider } from './color';
-import { ConfalPyramids, ConfalPyramidsProvider } from './property';
+import { ConfalPyramidsProvider } from './property';
 import { ConfalPyramidsRepresentationProvider } from './representation';
-import { Loci } from '../../../mol-model/loci';
-import { PluginBehavior } from '../../../mol-plugin/behavior/behavior';
+import { Dnatco } from '../property';
+import { DnatcoTypes } from '../types';
 import { StructureRepresentationPresetProvider, PresetStructureRepresentations } from '../../../mol-plugin-state/builder/structure/representation-preset';
 import { StateObjectRef } from '../../../mol-state';
 import { Task } from '../../../mol-task';
-import { ParamDefinition as PD } from '../../../mol-util/param-definition';
 
-export const DnatcoConfalPyramidsPreset = StructureRepresentationPresetProvider({
+export const ConfalPyramidsPreset = StructureRepresentationPresetProvider({
     id: 'preset-structure-representation-confal-pyramids',
     display: {
         name: 'Confal Pyramids', group: 'Annotation',
         description: 'Schematic depiction of conformer class and confal value.',
     },
     isApplicable(a) {
-        return a.data.models.length >= 1 && a.data.models.some(m => ConfalPyramids.isApplicable(m));
+        return a.data.models.length >= 1 && a.data.models.some(m => Dnatco.isApplicable(m));
     },
     params: () => StructureRepresentationPresetProvider.CommonParams,
     async apply(ref, params, plugin) {
@@ -41,63 +40,18 @@ export const DnatcoConfalPyramidsPreset = StructureRepresentationPresetProvider(
 
         let pyramidsRepr;
         if (representations)
-            pyramidsRepr = builder.buildRepresentation(update, pyramids,  { type: ConfalPyramidsRepresentationProvider, typeParams, color: ConfalPyramidsColorThemeProvider }, { tag: 'confal-pyramdis' } );
+            pyramidsRepr = builder.buildRepresentation(update, pyramids, { type: ConfalPyramidsRepresentationProvider, typeParams, color: ConfalPyramidsColorThemeProvider }, { tag: 'confal-pyramdis' });
 
         await update.commit({ revertOnError: true });
-        return  { components: { ...components, pyramids }, representations: { ...representations, pyramidsRepr } };
+        return { components: { ...components, pyramids }, representations: { ...representations, pyramidsRepr } };
     }
 });
 
-export const DnatcoConfalPyramids = PluginBehavior.create<{ autoAttach: boolean, showToolTip: boolean }>({
-    name: 'dnatco-confal-pyramids-prop',
-    category: 'custom-props',
-    display: {
-        name: 'Confal Pyramids',
-        description: 'Schematic depiction of conformer class and confal value.',
-    },
-    ctor: class extends PluginBehavior.Handler<{ autoAttach: boolean, showToolTip: boolean }> {
-
-        private provider = ConfalPyramidsProvider;
-
-        private labelConfalPyramids = {
-            label: (loci: Loci): string | undefined => {
-                if (!this.params.showToolTip) return void 0;
-
-                /* TODO: Implement this */
-                return void 0;
-            }
-        }
-
-        register(): void {
-            this.ctx.customModelProperties.register(this.provider, this.params.autoAttach);
-            this.ctx.managers.lociLabels.addProvider(this.labelConfalPyramids);
-
-            this.ctx.representation.structure.themes.colorThemeRegistry.add(ConfalPyramidsColorThemeProvider);
-            this.ctx.representation.structure.registry.add(ConfalPyramidsRepresentationProvider);
-
-            this.ctx.builders.structure.representation.registerPreset(DnatcoConfalPyramidsPreset);
-        }
-
-        update(p: { autoAttach: boolean, showToolTip: boolean }) {
-            const updated = this.params.autoAttach !== p.autoAttach;
-            this.params.autoAttach = p.autoAttach;
-            this.params.showToolTip = p.showToolTip;
-            this.ctx.customModelProperties.setDefaultAutoAttach(this.provider.descriptor.name, this.params.autoAttach);
-            return updated;
-        }
-
-        unregister() {
-            this.ctx.customModelProperties.unregister(ConfalPyramidsProvider.descriptor.name);
-            this.ctx.managers.lociLabels.removeProvider(this.labelConfalPyramids);
-
-            this.ctx.representation.structure.registry.remove(ConfalPyramidsRepresentationProvider);
-            this.ctx.representation.structure.themes.colorThemeRegistry.remove(ConfalPyramidsColorThemeProvider);
-
-            this.ctx.builders.structure.representation.unregisterPreset(DnatcoConfalPyramidsPreset);
-        }
-    },
-    params: () => ({
-        autoAttach: PD.Boolean(true),
-        showToolTip: PD.Boolean(true)
-    })
-});
+export function confalPyramidLabel(step: DnatcoTypes.Step) {
+    return `
+        <b>${step.auth_asym_id_1}</b> |
+        <b>${step.label_comp_id_1} ${step.auth_seq_id_1}${step.PDB_ins_code_1}${step.label_alt_id_1.length > 0 ? ` (alt ${step.label_alt_id_1})` : ''}
+           ${step.label_comp_id_2} ${step.auth_seq_id_2}${step.PDB_ins_code_2}${step.label_alt_id_2.length > 0 ? ` (alt ${step.label_alt_id_2})` : ''} </b><br />
+        <i>NtC:</i> ${step.NtC} | <i>Confal score:</i> ${step.confal_score} | <i>RMSD:</i> ${step.rmsd.toFixed(2)}
+    `;
+}

src/extensions/dnatco/confal-pyramids/color.ts

@@ -5,155 +5,48 @@
  * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
  */
 
-import { ConfalPyramids, ConfalPyramidsProvider } from './property';
+import { ErrorColor, NtCColors } from '../color';
+import { ConfalPyramidsProvider } from './property';
 import { ConfalPyramidsTypes as CPT } from './types';
+import { Dnatco } from '../property';
 import { Location } from '../../../mol-model/location';
 import { CustomProperty } from '../../../mol-model-props/common/custom-property';
 import { ColorTheme } from '../../../mol-theme/color';
 import { ThemeDataContext } from '../../../mol-theme/theme';
-import { Color } from '../../../mol-util/color';
+import { Color, ColorMap } from '../../../mol-util/color';
+import { getColorMapParams } from '../../../mol-util/color/params';
 import { ParamDefinition as PD } from '../../../mol-util/param-definition';
 import { TableLegend } from '../../../mol-util/legend';
-import { iterableToArray } from '../../../mol-data/util';
+import { ObjectKeys } from '../../../mol-util/type-helpers';
 
-const DefaultColor = Color(0xCCCCCC);
 const Description = 'Assigns colors to confal pyramids';
-const ErrorColor = Color(0xFFA10A);
 
-type ConformerClasses = 'A' | 'B' | 'BII' | 'miB' | 'Z' | 'IC' | 'OPN' | 'SYN' | 'N';
+const PyramidsColors = ColorMap({ ...NtCColors });
+type PyramidsColors = typeof PyramidsColors;
 
-const ColorMapping: ReadonlyMap<ConformerClasses, Color> = new Map([
-    ['A', Color(0xFFC1C1)],
-    ['B', Color(0xC8CFFF)],
-    ['BII', Color(0x0059DA)],
-    ['miB', Color(0x3BE8FB)],
-    ['Z',  Color(0x01F60E)],
-    ['IC', Color(0xFA5CFB)],
-    ['OPN', Color(0xE90000)],
-    ['SYN', Color(0xFFFF01)],
-    ['N', Color(0xF2F2F2)],
-]);
+export const ConfalPyramidsColorThemeParams = {
+    colors: PD.MappedStatic('default', {
+        'default': PD.EmptyGroup(),
+        'custom': PD.Group(getColorMapParams(PyramidsColors))
+    }),
+};
+export type ConfalPyramidsColorThemeParams = typeof ConfalPyramidsColorThemeParams;
 
-const NtCToClasses: ReadonlyMap<string, [ConformerClasses, ConformerClasses]> = new Map([
-    ['NANT', ['N', 'N']],
-    ['AA00', ['A', 'A']],
-    ['AA02', ['A', 'A']],
-    ['AA03', ['A', 'A']],
-    ['AA04', ['A', 'A']],
-    ['AA08', ['A', 'A']],
-    ['AA09', ['A', 'A']],
-    ['AA01', ['A', 'A']],
-    ['AA05', ['A', 'A']],
-    ['AA06', ['A', 'A']],
-    ['AA10', ['A', 'A']],
-    ['AA11', ['A', 'A']],
-    ['AA07', ['A', 'A']],
-    ['AA12', ['A', 'A']],
-    ['AA13', ['A', 'A']],
-    ['AB01', ['A', 'B']],
-    ['AB02', ['A', 'B']],
-    ['AB03', ['A', 'B']],
-    ['AB04', ['A', 'B']],
-    ['AB05', ['A', 'B']],
-    ['BA01', ['B', 'A']],
-    ['BA05', ['B', 'A']],
-    ['BA09', ['B', 'A']],
-    ['BA08', ['BII', 'A']],
-    ['BA10', ['B', 'A']],
-    ['BA13', ['BII', 'A']],
-    ['BA16', ['BII', 'A']],
-    ['BA17', ['BII', 'A']],
-    ['BB00', ['B', 'B']],
-    ['BB01', ['B', 'B']],
-    ['BB17', ['B', 'B']],
-    ['BB02', ['B', 'B']],
-    ['BB03', ['B', 'B']],
-    ['BB11', ['B', 'B']],
-    ['BB16', ['B', 'B']],
-    ['BB04', ['B', 'BII']],
-    ['BB05', ['B', 'BII']],
-    ['BB07', ['BII', 'BII']],
-    ['BB08', ['BII', 'BII']],
-    ['BB10', ['miB', 'miB']],
-    ['BB12', ['miB', 'miB']],
-    ['BB13', ['miB', 'miB']],
-    ['BB14', ['miB', 'miB']],
-    ['BB15', ['miB', 'miB']],
-    ['BB20', ['miB', 'miB']],
-    ['IC01', ['IC', 'IC']],
-    ['IC02', ['IC', 'IC']],
-    ['IC03', ['IC', 'IC']],
-    ['IC04', ['IC', 'IC']],
-    ['IC05', ['IC', 'IC']],
-    ['IC06', ['IC', 'IC']],
-    ['IC07', ['IC', 'IC']],
-    ['OP01', ['OPN', 'OPN']],
-    ['OP02', ['OPN', 'OPN']],
-    ['OP03', ['OPN', 'OPN']],
-    ['OP04', ['OPN', 'OPN']],
-    ['OP05', ['OPN', 'OPN']],
-    ['OP06', ['OPN', 'OPN']],
-    ['OP07', ['OPN', 'OPN']],
-    ['OP08', ['OPN', 'OPN']],
-    ['OP09', ['OPN', 'OPN']],
-    ['OP10', ['OPN', 'OPN']],
-    ['OP11', ['OPN', 'OPN']],
-    ['OP12', ['OPN', 'OPN']],
-    ['OP13', ['OPN', 'OPN']],
-    ['OP14', ['OPN', 'OPN']],
-    ['OP15', ['OPN', 'OPN']],
-    ['OP16', ['OPN', 'OPN']],
-    ['OP17', ['OPN', 'OPN']],
-    ['OP18', ['OPN', 'OPN']],
-    ['OP19', ['OPN', 'OPN']],
-    ['OP20', ['OPN', 'OPN']],
-    ['OP21', ['OPN', 'OPN']],
-    ['OP22', ['OPN', 'OPN']],
-    ['OP23', ['OPN', 'OPN']],
-    ['OP24', ['OPN', 'OPN']],
-    ['OP25', ['OPN', 'OPN']],
-    ['OP26', ['OPN', 'OPN']],
-    ['OP27', ['OPN', 'OPN']],
-    ['OP28', ['OPN', 'OPN']],
-    ['OP29', ['OPN', 'OPN']],
-    ['OP30', ['OPN', 'OPN']],
-    ['OP31', ['OPN', 'OPN']],
-    ['OPS1', ['OPN', 'OPN']],
-    ['OP1S', ['OPN', 'SYN']],
-    ['AAS1', ['SYN', 'A']],
-    ['AB1S', ['A', 'SYN']],
-    ['AB2S', ['A', 'SYN']],
-    ['BB1S', ['B', 'SYN']],
-    ['BB2S', ['B', 'SYN']],
-    ['BBS1', ['SYN', 'B']],
-    ['ZZ01', ['Z', 'Z']],
-    ['ZZ02', ['Z', 'Z']],
-    ['ZZ1S', ['Z', 'SYN']],
-    ['ZZ2S', ['Z', 'SYN']],
-    ['ZZS1', ['SYN', 'Z']],
-    ['ZZS2', ['SYN', 'Z']],
-]);
-
-function getConformerColor(ntc: string, useLower: boolean): Color {
-    const item = NtCToClasses.get(ntc);
-    if (!item) return ErrorColor;
-    return ColorMapping.get(useLower ? item[1] : item[0]) ?? ErrorColor;
-}
-
-export const ConfalPyramidsColorThemeParams = {};
-export type ConfalPyramidsColorThemeParams = typeof ConfalPyramidsColorThemeParams
 export function getConfalPyramidsColorThemeParams(ctx: ThemeDataContext) {
-    return ConfalPyramidsColorThemeParams; // TODO return copy
+    return PD.clone(ConfalPyramidsColorThemeParams);
 }
 
 export function ConfalPyramidsColorTheme(ctx: ThemeDataContext, props: PD.Values<ConfalPyramidsColorThemeParams>): ColorTheme<ConfalPyramidsColorThemeParams> {
+    const colorMap = props.colors.name === 'default' ? PyramidsColors : props.colors.params;
+
     function color(location: Location, isSecondary: boolean): Color {
         if (CPT.isLocation(location)) {
-            const { pyramid, isLower } = location.data;
-            return getConformerColor(pyramid.NtC, isLower);
+            const { step, isLower } = location.data;
+            const key = step.NtC + `_${isLower ? 'Lwr' : 'Upr'}` as keyof PyramidsColors;
+            return colorMap[key] ?? ErrorColor;
         }
 
-        return DefaultColor;
+        return ErrorColor;
     }
 
     return {
@@ -162,12 +55,7 @@ export function ConfalPyramidsColorTheme(ctx: ThemeDataContext, props: PD.Values
         color,
         props,
         description: Description,
-        legend: TableLegend(iterableToArray(ColorMapping.entries()).map(([conformer, color]) => {
-            return [conformer, color] as [string, Color];
-        }).concat([
-            [ 'Error', ErrorColor ],
-            [ 'Unknown', DefaultColor ]
-        ]))
+        legend: TableLegend(ObjectKeys(colorMap).map(k => [k.replace('_', ' '), colorMap[k]] as [string, Color]).concat([['Error', ErrorColor]])),
     };
 }
 
@@ -178,7 +66,7 @@ export const ConfalPyramidsColorThemeProvider: ColorTheme.Provider<ConfalPyramid
     factory: ConfalPyramidsColorTheme,
     getParams: getConfalPyramidsColorThemeParams,
     defaultValues: PD.getDefaultValues(ConfalPyramidsColorThemeParams),
-    isApplicable: (ctx: ThemeDataContext) => !!ctx.structure && ctx.structure.models.some(m => ConfalPyramids.isApplicable(m)),
+    isApplicable: (ctx: ThemeDataContext) => !!ctx.structure && ctx.structure.models.some(m => Dnatco.isApplicable(m)),
     ensureCustomProperties: {
         attach: (ctx: CustomProperty.Context, data: ThemeDataContext) => data.structure ? ConfalPyramidsProvider.attach(ctx, data.structure.models[0], void 0, true) : Promise.resolve(),
         detach: (data) => data.structure && ConfalPyramidsProvider.ref(data.structure.models[0], false)

src/extensions/dnatco/confal-pyramids/property.ts

@@ -5,90 +5,18 @@
  * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
  */
 
-import { ConfalPyramidsTypes as CPT } from './types';
-import { Column, Table } from '../../../mol-data/db';
-import { toTable } from '../../../mol-io/reader/cif/schema';
+import { Dnatco, DnatcoParams, DnatcoSteps } from '../property';
 import { CustomPropertyDescriptor } from '../../../mol-model/custom-property';
 import { Model } from '../../../mol-model/structure';
 import { CustomProperty } from '../../../mol-model-props/common/custom-property';
 import { CustomModelProperty } from '../../../mol-model-props/common/custom-model-property';
-import { PropertyWrapper } from '../../../mol-model-props/common/wrapper';
 import { ParamDefinition as PD } from '../../../mol-util/param-definition';
-import { MmcifFormat } from '../../../mol-model-formats/structure/mmcif';
 
-export type ConfalPyramids = PropertyWrapper<CPT.PyramidsData | undefined >;
-
-export namespace ConfalPyramids {
-    export const Schema = {
-        ndb_struct_ntc_step: {
-            id: Column.Schema.int,
-            name: Column.Schema.str,
-            PDB_model_number: Column.Schema.int,
-            label_entity_id_1: Column.Schema.int,
-            label_asym_id_1: Column.Schema.str,
-            label_seq_id_1: Column.Schema.int,
-            label_comp_id_1: Column.Schema.str,
-            label_alt_id_1: Column.Schema.str,
-            label_entity_id_2: Column.Schema.int,
-            label_asym_id_2: Column.Schema.str,
-            label_seq_id_2: Column.Schema.int,
-            label_comp_id_2: Column.Schema.str,
-            label_alt_id_2: Column.Schema.str,
-            auth_asym_id_1: Column.Schema.str,
-            auth_seq_id_1: Column.Schema.int,
-            auth_asym_id_2: Column.Schema.str,
-            auth_seq_id_2: Column.Schema.int,
-            PDB_ins_code_1: Column.Schema.str,
-            PDB_ins_code_2: Column.Schema.str,
-        },
-        ndb_struct_ntc_step_summary: {
-            step_id: Column.Schema.int,
-            assigned_CANA: Column.Schema.str,
-            assigned_NtC: Column.Schema.str,
-            confal_score: Column.Schema.int,
-            euclidean_distance_NtC_ideal: Column.Schema.float,
-            cartesian_rmsd_closest_NtC_representative: Column.Schema.float,
-            closest_CANA: Column.Schema.str,
-            closest_NtC: Column.Schema.str,
-            closest_step_golden: Column.Schema.str
-        }
-    };
-    export type Schema = typeof Schema;
-
-    export async function fromCif(ctx: CustomProperty.Context, model: Model, props: ConfalPyramidsProps): Promise<CustomProperty.Data<ConfalPyramids>> {
-        const info = PropertyWrapper.createInfo();
-        const data = getCifData(model);
-        if (data === undefined) return { value: { info, data: undefined } };
-
-        const fromCif = createPyramidsFromCif(model, data.steps, data.stepsSummary);
-        return { value: { info, data: fromCif } };
-    }
-
-    function getCifData(model: Model) {
-        if (!MmcifFormat.is(model.sourceData)) throw new Error('Data format must be mmCIF');
-        if (!hasNdbStructNtcCategories(model)) return undefined;
-        return {
-            steps: toTable(Schema.ndb_struct_ntc_step, model.sourceData.data.frame.categories.ndb_struct_ntc_step),
-            stepsSummary: toTable(Schema.ndb_struct_ntc_step_summary, model.sourceData.data.frame.categories.ndb_struct_ntc_step_summary)
-        };
-    }
-
-    function hasNdbStructNtcCategories(model: Model): boolean {
-        if (!MmcifFormat.is(model.sourceData)) return false;
-        const names = (model.sourceData).data.frame.categoryNames;
-        return names.includes('ndb_struct_ntc_step') && names.includes('ndb_struct_ntc_step_summary');
-    }
-
-    export function isApplicable(model?: Model): boolean {
-        return !!model && hasNdbStructNtcCategories(model);
-    }
-}
-
-export const ConfalPyramidsParams = {};
+export const ConfalPyramidsParams = { ...DnatcoParams };
 export type ConfalPyramidsParams = typeof ConfalPyramidsParams;
 export type ConfalPyramidsProps = PD.Values<ConfalPyramidsParams>;
 
-export const ConfalPyramidsProvider: CustomModelProperty.Provider<ConfalPyramidsParams, ConfalPyramids> = CustomModelProperty.createProvider({
+export const ConfalPyramidsProvider: CustomModelProperty.Provider<ConfalPyramidsParams, DnatcoSteps> = CustomModelProperty.createProvider({
     label: 'Confal Pyramids',
     descriptor: CustomPropertyDescriptor({
         name: 'confal_pyramids',
@@ -96,77 +24,9 @@ export const ConfalPyramidsProvider: CustomModelProperty.Provider<ConfalPyramids
     type: 'static',
     defaultParams: ConfalPyramidsParams,
     getParams: (data: Model) => ConfalPyramidsParams,
-    isApplicable: (data: Model) => ConfalPyramids.isApplicable(data),
+    isApplicable: (data: Model) => Dnatco.isApplicable(data),
     obtain: async (ctx: CustomProperty.Context, data: Model, props: Partial<ConfalPyramidsProps>) => {
         const p = { ...PD.getDefaultValues(ConfalPyramidsParams), ...props };
-        return ConfalPyramids.fromCif(ctx, data, p);
+        return Dnatco.fromCif(ctx, data, p);
     }
 });
-
-type StepsSummaryTable = Table<typeof ConfalPyramids.Schema.ndb_struct_ntc_step_summary>;
-
-function createPyramidsFromCif(model: Model,
-    steps: Table<typeof ConfalPyramids.Schema.ndb_struct_ntc_step>,
-    stepsSummary: StepsSummaryTable): CPT.PyramidsData {
-    const pyramids = new Array<CPT.Pyramid>();
-    const names = new Map<string, number>();
-    const locations = new Array<CPT.Location>();
-    let hasMultipleModels = false;
-
-    const {
-        id, PDB_model_number, name,
-        auth_asym_id_1, auth_seq_id_1, label_comp_id_1, label_alt_id_1, PDB_ins_code_1,
-        auth_asym_id_2, auth_seq_id_2, label_comp_id_2, label_alt_id_2, PDB_ins_code_2,
-        _rowCount } = steps;
-
-    if (_rowCount !== stepsSummary._rowCount) throw new Error('Inconsistent mmCIF data');
-
-    for (let i = 0; i < _rowCount; i++) {
-        const model_num = PDB_model_number.value(i);
-        if (model_num !== model.modelNum) {
-            hasMultipleModels = true;
-            continue; // We are only interested in data for the current model
-        }
-
-        const { _NtC, _confal_score } = getNtCAndConfalScore(id.value(i), i, stepsSummary);
-
-        const pyramid = {
-            PDB_model_number: model_num,
-            name: name.value(i),
-            auth_asym_id_1: auth_asym_id_1.value(i),
-            auth_seq_id_1: auth_seq_id_1.value(i),
-            label_comp_id_1: label_comp_id_1.value(i),
-            label_alt_id_1: label_alt_id_1.value(i),
-            PDB_ins_code_1: PDB_ins_code_1.value(i),
-            auth_asym_id_2: auth_asym_id_2.value(i),
-            auth_seq_id_2: auth_seq_id_2.value(i),
-            label_comp_id_2: label_comp_id_2.value(i),
-            label_alt_id_2: label_alt_id_2.value(i),
-            PDB_ins_code_2: PDB_ins_code_2.value(i),
-            confal_score: _confal_score,
-            NtC: _NtC
-        };
-
-        pyramids.push(pyramid);
-        names.set(pyramid.name, pyramids.length - 1);
-
-        locations.push(CPT.Location(pyramid, false));
-        locations.push(CPT.Location(pyramid, true));
-    }
-
-    return { pyramids, names, locations, hasMultipleModels };
-}
-
-function getNtCAndConfalScore(id: number, i: number, stepsSummary: StepsSummaryTable) {
-    const { step_id, confal_score, assigned_NtC } = stepsSummary;
-
-    // Assume that step_ids in ntc_step_summary are in the same order as steps in ntc_step
-    for (let j = i; j < stepsSummary._rowCount; j++) {
-        if (id === step_id.value(j)) return { _NtC: assigned_NtC.value(j), _confal_score: confal_score.value(j) };
-    }
-    // Safety net for cases where the previous assumption is not met
-    for (let j = 0; j < i; j++) {
-        if (id === step_id.value(j)) return { _NtC: assigned_NtC.value(j), _confal_score: confal_score.value(j) };
-    }
-    throw new Error('Inconsistent mmCIF data');
-}

src/extensions/dnatco/confal-pyramids/representation.ts

@@ -5,9 +5,10 @@
  * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
  */
 
-import { ConfalPyramids, ConfalPyramidsProvider } from './property';
-import { ConfalPyramidsUtil } from './util';
+import { ConfalPyramidsProvider } from './property';
+import { ConfalPyramidsIterator } from './util';
 import { ConfalPyramidsTypes as CPT } from './types';
+import { Dnatco } from '../property';
 import { Interval } from '../../../mol-data/int';
 import { Mesh } from '../../../mol-geo/geometry/mesh/mesh';
 import { MeshBuilder } from '../../../mol-geo/geometry/mesh/mesh-builder';
@@ -16,14 +17,14 @@ import { PrimitiveBuilder } from '../../../mol-geo/primitive/primitive';
 import { LocationIterator } from '../../../mol-geo/util/location-iterator';
 import { Mat4, Vec3 } from '../../../mol-math/linear-algebra';
 import { EmptyLoci, Loci } from '../../../mol-model/loci';
-import { Structure, StructureProperties, Unit } from '../../../mol-model/structure';
+import { Structure, Unit } from '../../../mol-model/structure';
 import { CustomProperty } from '../../../mol-model-props/common/custom-property';
 import { Representation, RepresentationContext, RepresentationParamsGetter } from '../../../mol-repr/representation';
 import { StructureRepresentation, StructureRepresentationProvider, StructureRepresentationStateBuilder, UnitsRepresentation } from '../../../mol-repr/structure/representation';
 import { UnitsMeshParams, UnitsMeshVisual, UnitsVisual } from '../../../mol-repr/structure/units-visual';
 import { VisualUpdateState } from '../../../mol-repr/util';
 import { VisualContext } from '../../../mol-repr/visual';
-import { getAltResidueLociFromId, StructureGroup } from '../../../mol-repr/structure/visual/util/common';
+import { StructureGroup } from '../../../mol-repr/structure/visual/util/common';
 import { ParamDefinition as PD } from '../../../mol-util/param-definition';
 import { Theme, ThemeRegistryContext } from '../../../mol-theme/theme';
 import { NullLocation } from '../../../mol-model/location';
@@ -32,6 +33,12 @@ const t = Mat4.identity();
 const w = Vec3.zero();
 const mp = Vec3.zero();
 
+const posO3 = Vec3();
+const posP = Vec3();
+const posOP1 = Vec3();
+const posOP2 = Vec3();
+const posO5 = Vec3();
+
 function calcMidpoint(mp: Vec3, v: Vec3, w: Vec3) {
     Vec3.sub(mp, v, w);
     Vec3.scale(mp, mp, 0.5);
@@ -53,64 +60,78 @@ function createConfalPyramidsIterator(structureGroup: StructureGroup): LocationI
     const { structure, group } = structureGroup;
     const instanceCount = group.units.length;
 
-    const prop = ConfalPyramidsProvider.get(structure.model).value;
-    if (prop === undefined || prop.data === undefined) {
-        return LocationIterator(0, 1, 1, () => NullLocation);
-    }
+    const data = ConfalPyramidsProvider.get(structure.model)?.value?.data;
+    if (!data) return LocationIterator(0, 1, 1, () => NullLocation);
 
-    const { locations } = prop.data;
+    const halfPyramidsCount = data.steps.length * 2;
 
     const getLocation = (groupIndex: number, instanceIndex: number) => {
-        if (locations.length <= groupIndex) return NullLocation;
-        return locations[groupIndex];
+        if (halfPyramidsCount <= groupIndex) return NullLocation;
+        const idx = Math.floor(groupIndex / 2); // Map groupIndex to a step, see createConfalPyramidsMesh() for full explanation
+        return CPT.Location(data.steps[idx], groupIndex % 2 === 1);
     };
-    return LocationIterator(locations.length, instanceCount, 1, getLocation);
+    return LocationIterator(halfPyramidsCount, instanceCount, 1, getLocation);
 }
 
 function createConfalPyramidsMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: PD.Values<ConfalPyramidsMeshParams>, mesh?: Mesh) {
     if (!Unit.isAtomic(unit)) return Mesh.createEmpty(mesh);
 
-    const prop = ConfalPyramidsProvider.get(structure.model).value;
-    if (prop === undefined || prop.data === undefined) return Mesh.createEmpty(mesh);
+    const data = ConfalPyramidsProvider.get(structure.model)?.value?.data;
+    if (!data) return Mesh.createEmpty(mesh);
 
-    const { pyramids } = prop.data;
-    if (pyramids.length === 0) return Mesh.createEmpty(mesh);
+    const { steps, mapping } = data;
+    if (steps.length === 0) return Mesh.createEmpty(mesh);
+    const vertexCount = (6 * steps.length) / mapping.length;
 
-    const mb = MeshBuilder.createState(512, 512, mesh);
+    const mb = MeshBuilder.createState(vertexCount, vertexCount / 10, mesh);
 
-    const handler = (pyramid: CPT.Pyramid, first: ConfalPyramidsUtil.FirstResidueAtoms, second: ConfalPyramidsUtil.SecondResidueAtoms, firsLocIndex: number, secondLocIndex: number) => {
-        if (firsLocIndex === -1 || secondLocIndex === -1)
-            throw new Error('Invalid location index');
+    const it = new ConfalPyramidsIterator(structure, unit);
+    while (it.hasNext) {
+        const allPoints = it.move();
+        if (!allPoints)
+            continue;
 
-        const scale = (pyramid.confal_score - 20.0) / 100.0;
-        const O3 = first.O3.pos;
-        const OP1 = second.OP1.pos; const OP2 = second.OP2.pos; const O5 = second.O5.pos; const P = second.P.pos;
+        for (const points of allPoints) {
+            const { O3, P, OP1, OP2, O5, confalScore } = points;
+            const scale = (confalScore - 20.0) / 100.0;
+            // Steps can be drawn in a different order than they are stored.
+            // To make sure that we can get from the drawn pyramid back to the step in represents,
+            // we need to use an appropriate groupId. The stepIdx passed from the iterator
+            // is an index into the array of all steps in the structure.
+            // Since a step is drawn as two "half-pyramids" we need two ids to map to a single step.
+            // To do that, we just multiply the index by 2. idx*2 marks the "upper" half-pyramid,
+            // (idx*2)+1 the "lower" half-pyramid.
+            const groupIdx = points.stepIdx * 2;
 
-        shiftVertex(O3, P, scale);
-        shiftVertex(OP1, P, scale);
-        shiftVertex(OP2, P, scale);
-        shiftVertex(O5, P, scale);
-        calcMidpoint(mp, O3, O5);
+            unit.conformation.invariantPosition(O3, posO3);
+            unit.conformation.invariantPosition(P, posP);
+            unit.conformation.invariantPosition(OP1, posOP1);
+            unit.conformation.invariantPosition(OP2, posOP2);
+            unit.conformation.invariantPosition(O5, posO5);
 
-        mb.currentGroup = firsLocIndex;
-        let pb = PrimitiveBuilder(3);
-        /* Upper part (for first residue in step) */
-        pb.add(O3, OP1, OP2);
-        pb.add(O3, mp, OP1);
-        pb.add(O3, OP2, mp);
-        MeshBuilder.addPrimitive(mb, t, pb.getPrimitive());
+            shiftVertex(posO3, posP, scale);
+            shiftVertex(posOP1, posP, scale);
+            shiftVertex(posOP2, posP, scale);
+            shiftVertex(posO5, posP, scale);
+            calcMidpoint(mp, posO3, posO5);
 
-        /* Lower part (for second residue in step */
-        mb.currentGroup = secondLocIndex;
-        pb = PrimitiveBuilder(3);
-        pb.add(mp, O5, OP1);
-        pb.add(mp, OP2, O5);
-        pb.add(O5, OP2, OP1);
-        MeshBuilder.addPrimitive(mb, t, pb.getPrimitive());
-    };
+            mb.currentGroup = groupIdx;
+            let pb = PrimitiveBuilder(3);
+            /* Upper part (for first residue in step) */
+            pb.add(posO3, posOP1, posOP2);
+            pb.add(posO3, mp, posOP1);
+            pb.add(posO3, posOP2, mp);
+            MeshBuilder.addPrimitive(mb, t, pb.getPrimitive());
 
-    const walker = new ConfalPyramidsUtil.UnitWalker(structure, unit, handler);
-    walker.walk();
+            /* Lower part (for second residue in step) */
+            mb.currentGroup = groupIdx + 1;
+            pb = PrimitiveBuilder(3);
+            pb.add(mp, posO5, posOP1);
+            pb.add(mp, posOP2, posO5);
+            pb.add(posO5, posOP2, posOP1);
+            MeshBuilder.addPrimitive(mb, t, pb.getPrimitive());
+        }
+    }
 
     return MeshBuilder.getMesh(mb);
 }
@@ -124,16 +145,15 @@ function getConfalPyramidLoci(pickingId: PickingId, structureGroup: StructureGro
     const unit = structureGroup.group.units[instanceId];
     if (!Unit.isAtomic(unit)) return EmptyLoci;
 
-    const prop = ConfalPyramidsProvider.get(structure.model).value;
-    if (prop === undefined || prop.data === undefined) return EmptyLoci;
+    const data = ConfalPyramidsProvider.get(structure.model)?.value?.data;
+    if (!data) return EmptyLoci;
 
-    const { locations } = prop.data;
+    const halfPyramidsCount = data.steps.length * 2;
 
-    if (locations.length <= groupId) return EmptyLoci;
-    const altId = StructureProperties.atom.label_alt_id(CPT.toElementLocation(locations[groupId]));
-    const rI = unit.residueIndex[locations[groupId].element.element];
+    if (halfPyramidsCount <= groupId) return EmptyLoci;
 
-    return getAltResidueLociFromId(structure, unit, rI, altId);
+    const idx = Math.floor(groupId / 2); // Map groupIndex to a step, see createConfalPyramidsMesh() for full explanation
+    return CPT.Loci(data.steps, [idx]);
 }
 
 function eachConfalPyramid(loci: Loci, structureGroup: StructureGroup, apply: (interval: Interval) => boolean) {
@@ -178,7 +198,7 @@ export const ConfalPyramidsRepresentationProvider = StructureRepresentationProvi
     defaultValues: PD.getDefaultValues(ConfalPyramidsParams),
     defaultColorTheme: { name: 'confal-pyramids' },
     defaultSizeTheme: { name: 'uniform' },
-    isApplicable: (structure: Structure) => structure.models.some(m => ConfalPyramids.isApplicable(m)),
+    isApplicable: (structure: Structure) => structure.models.some(m => Dnatco.isApplicable(m)),
     ensureCustomProperties: {
         attach: (ctx: CustomProperty.Context, structure: Structure) => ConfalPyramidsProvider.attach(ctx, structure.model, void 0, true),
         detach: (data) => ConfalPyramidsProvider.ref(data.model, false),

src/extensions/dnatco/confal-pyramids/types.ts

@@ -5,56 +5,29 @@
  * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
  */
 
+import { DnatcoTypes } from '../types';
 import { DataLocation } from '../../../mol-model/location';
-import { ElementIndex, Structure, StructureElement, Unit } from '../../../mol-model/structure';
+import { DataLoci } from '../../../mol-model/loci';
+import { confalPyramidLabel } from './behavior';
 
 export namespace ConfalPyramidsTypes {
-    export type Pyramid = {
-        PDB_model_number: number,
-        name: string,
-        auth_asym_id_1: string,
-        auth_seq_id_1: number,
-        label_comp_id_1: string,
-        label_alt_id_1: string,
-        PDB_ins_code_1: string,
-        auth_asym_id_2: string,
-        auth_seq_id_2: number,
-        label_comp_id_2: string,
-        label_alt_id_2: string,
-        PDB_ins_code_2: string,
-        confal_score: number,
-        NtC: string
-    }
+    export interface Location extends DataLocation<DnatcoTypes.HalfStep, {}> {}
 
-    export interface PyramidsData {
-        pyramids: Array<Pyramid>,
-        names: Map<string, number>,
-        locations: Array<Location>,
-        hasMultipleModels: boolean
-    }
-
-    export interface LocationData {
-        readonly pyramid: Pyramid
-        readonly isLower: boolean;
-    }
-
-    export interface Element {
-        structure: Structure;
-        unit: Unit.Atomic;
-        element: ElementIndex;
-    }
-
-    export interface Location extends DataLocation<LocationData, Element> {}
-
-    export function Location(pyramid: Pyramid, isLower: boolean, structure?: Structure, unit?: Unit.Atomic, element?: ElementIndex) {
-        return DataLocation('pyramid', { pyramid, isLower }, { structure: structure as any, unit: unit as any, element: element as any });
+    export function Location(step: DnatcoTypes.Step, isLower: boolean) {
+        return DataLocation(DnatcoTypes.DataTag, { step, isLower }, {});
     }
 
     export function isLocation(x: any): x is Location {
-        return !!x && x.kind === 'data-location' && x.tag === 'pyramid';
+        return !!x && x.kind === 'data-location' && x.tag === DnatcoTypes.DataTag;
     }
 
-    export function toElementLocation(location: Location) {
-        return StructureElement.Location.create(location.element.structure, location.element.unit, location.element.element);
+    export interface Loci extends DataLoci<DnatcoTypes.Step[], number> {}
+
+    export function Loci(data: DnatcoTypes.Step[], elements: ReadonlyArray<number>): Loci {
+        return DataLoci(DnatcoTypes.DataTag, data, elements, undefined, () => elements[0] !== undefined ? confalPyramidLabel(data[elements[0]]) : '');
+    }
+
+    export function isLoci(x: any): x is Loci {
+        return !!x && x.kind === 'data-loci' && x.tag === DnatcoTypes.DataTag;
     }
 }

src/extensions/dnatco/confal-pyramids/util.ts

@@ -1,299 +1,104 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Michal Malý <michal.maly@ibt.cas.cz>
  * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
  */
 
 import { ConfalPyramidsProvider } from './property';
-import { ConfalPyramidsTypes as CPT } from './types';
-import { OrderedSet, Segmentation } from '../../../mol-data/int';
-import { Vec3 } from '../../../mol-math/linear-algebra';
-import { ChainIndex, ElementIndex, ResidueIndex, Structure, StructureElement, StructureProperties, Unit } from '../../../mol-model/structure';
+import { DnatcoTypes } from '../types';
+import { DnatcoUtil } from '../util';
+import { Segmentation } from '../../../mol-data/int';
+import { ChainIndex, ElementIndex, ResidueIndex, Structure, StructureElement, Unit } from '../../../mol-model/structure';
 
-export namespace ConfalPyramidsUtil {
-    type Residue = Segmentation.Segment<ResidueIndex>;
+export type Pyramid = {
+    O3: ElementIndex,
+    P: ElementIndex,
+    OP1: ElementIndex,
+    OP2: ElementIndex,
+    O5: ElementIndex,
+    confalScore: number,
+    stepIdx: number,
+};
 
-    export type AtomInfo = {
-        pos: Vec3,
-        index: ElementIndex,
-        fakeAltId: string,
-    };
+function getPyramid(
+    loc: StructureElement.Location,
+    one: DnatcoUtil.Residue, two: DnatcoUtil.Residue,
+    altIdOne: string, altIdTwo: string,
+    insCodeOne: string, insCodeTwo: string,
+    confalScore: number, stepIdx: number): Pyramid {
+    const O3 = DnatcoUtil.getAtomIndex(loc, one, ['O3\'', 'O3*'], altIdOne, insCodeOne);
+    const P = DnatcoUtil.getAtomIndex(loc, two, ['P'], altIdTwo, insCodeTwo);
+    const OP1 = DnatcoUtil.getAtomIndex(loc, two, ['OP1'], altIdTwo, insCodeTwo);
+    const OP2 = DnatcoUtil.getAtomIndex(loc, two, ['OP2'], altIdTwo, insCodeTwo);
+    const O5 = DnatcoUtil.getAtomIndex(loc, two, ['O5\'', 'O5*'], altIdTwo, insCodeTwo);
 
-    export type FirstResidueAtoms = {
-        O3: AtomInfo,
-    };
+    return { O3, P, OP1, OP2, O5, confalScore, stepIdx };
+}
 
-    export type SecondResidueAtoms = {
-        OP1: AtomInfo,
-        OP2: AtomInfo,
-        O5: AtomInfo,
-        P: AtomInfo,
-    };
+export class ConfalPyramidsIterator {
+    private chainIt: Segmentation.SegmentIterator<ChainIndex>;
+    private residueIt: Segmentation.SegmentIterator<ResidueIndex>;
+    private residueOne?: DnatcoUtil.Residue;
+    private residueTwo: DnatcoUtil.Residue;
+    private data?: DnatcoTypes.Steps;
+    private loc: StructureElement.Location;
 
-    type ResidueInfo = {
-        PDB_model_num: number,
-        asym_id: string,
-        auth_asym_id: string,
-        seq_id: number,
-        auth_seq_id: number,
-        comp_id: string,
-        alt_id: string,
-        ins_code: string,
-    };
+    private moveStep() {
+        this.residueOne = DnatcoUtil.copyResidue(this.residueTwo);
+        this.residueTwo = DnatcoUtil.copyResidue(this.residueIt.move())!;
 
-    export type Handler = (pyramid: CPT.Pyramid, first: FirstResidueAtoms, second: SecondResidueAtoms, firstLocIndex: number, secondLocIndex: number) => void;
+        // Check for discontinuity
+        if (this.residueTwo.index !== (this.residueOne!.index + 1))
+            return void 0;
 
-    function residueInfoFromLocation(loc: StructureElement.Location): ResidueInfo {
-        return {
-            PDB_model_num: StructureProperties.unit.model_num(loc),
-            asym_id: StructureProperties.chain.label_asym_id(loc),
-            auth_asym_id: StructureProperties.chain.auth_asym_id(loc),
-            seq_id: StructureProperties.residue.label_seq_id(loc),
-            auth_seq_id: StructureProperties.residue.auth_seq_id(loc),
-            comp_id: StructureProperties.atom.label_comp_id(loc),
-            alt_id: StructureProperties.atom.label_alt_id(loc),
-            ins_code: StructureProperties.residue.pdbx_PDB_ins_code(loc)
-        };
+        return this.toPyramids(this.residueOne!, this.residueTwo);
     }
 
-    export function hasMultipleModels(unit: Unit.Atomic): boolean {
+    private toPyramids(one: DnatcoUtil.Residue, two: DnatcoUtil.Residue) {
+        const indices = DnatcoUtil.getStepIndices(this.data!, this.loc, one);
+
+        const points = [];
+        for (const idx of indices) {
+            const step = this.data!.steps[idx];
+            points.push(getPyramid(this.loc, one, two, step.label_alt_id_1, step.label_alt_id_2, step.PDB_ins_code_1, step.PDB_ins_code_2, step.confal_score, idx));
+        }
+
+        return points;
+    }
+
+    constructor(structure: Structure, unit: Unit) {
+        this.chainIt = Segmentation.transientSegments(unit.model.atomicHierarchy.chainAtomSegments, unit.elements);
+        this.residueIt = Segmentation.transientSegments(unit.model.atomicHierarchy.residueAtomSegments, unit.elements);
+
         const prop = ConfalPyramidsProvider.get(unit.model).value;
-        if (prop === undefined || prop.data === undefined) throw new Error('No custom properties data');
-        return prop.data.hasMultipleModels;
+        this.data = prop?.data;
+
+        if (this.chainIt.hasNext) {
+            this.residueIt.setSegment(this.chainIt.move());
+            if (this.residueIt.hasNext)
+                this.residueTwo = this.residueIt.move();
+        }
+
+        this.loc = StructureElement.Location.create(structure, unit, -1 as ElementIndex);
     }
 
-    function getPossibleAltIdsIndices(eIFirst: ElementIndex, eILast: ElementIndex, structure: Structure, unit: Unit.Atomic): string[] {
-        const loc = StructureElement.Location.create(structure, unit, -1 as ElementIndex);
-
-        const uIFirst = OrderedSet.indexOf(unit.elements, eIFirst);
-        const uILast = OrderedSet.indexOf(unit.elements, eILast);
-
-        const possibleAltIds: string[] = [];
-        for (let uI = uIFirst; uI <= uILast; uI++) {
-            loc.element = unit.elements[uI];
-            const altId = StructureProperties.atom.label_alt_id(loc);
-            if (altId !== '' && !possibleAltIds.includes(altId)) possibleAltIds.push(altId);
-        }
-
-        return possibleAltIds;
+    get hasNext() {
+        if (!this.data)
+            return false;
+        return this.residueIt.hasNext
+            ? true
+            : this.chainIt.hasNext;
     }
 
-    function getPossibleAltIdsResidue(residue: Residue, structure: Structure, unit: Unit.Atomic): string[] {
-        return getPossibleAltIdsIndices(unit.elements[residue.start], unit.elements[residue.end - 1], structure, unit);
-    }
-
-    class Utility {
-        protected getPyramidByName(name: string): { pyramid: CPT.Pyramid | undefined, index: number } {
-            const index = this.data.names.get(name);
-            if (index === undefined) return { pyramid: undefined, index: -1 };
-
-            return { pyramid: this.data.pyramids[index], index };
+    move() {
+        if (this.residueIt.hasNext) {
+            return this.moveStep();
+        } else {
+            this.residueIt.setSegment(this.chainIt.move());
+            if (this.residueIt.hasNext)
+                this.residueTwo = this.residueIt.move();
+            return this.moveStep();
         }
-
-        protected stepToName(entry_id: string, modelNum: number, locFirst: StructureElement.Location, locSecond: StructureElement.Location, fakeAltId_1: string, fakeAltId_2: string) {
-            const first = residueInfoFromLocation(locFirst);
-            const second = residueInfoFromLocation(locSecond);
-            const model_id = this.hasMultipleModels ? `-m${modelNum}` : '';
-            const alt_id_1 =  fakeAltId_1 !== '' ? `.${fakeAltId_1}` : (first.alt_id.length ? `.${first.alt_id}` : '');
-            const alt_id_2 = fakeAltId_2 !== '' ? `.${fakeAltId_2}` : (second.alt_id.length ? `.${second.alt_id}` : '');
-            const ins_code_1 = first.ins_code.length ? `.${first.ins_code}` : '';
-            const ins_code_2 = second.ins_code.length ? `.${second.ins_code}` : '';
-
-            return `${entry_id}${model_id}_${first.auth_asym_id}_${first.comp_id}${alt_id_1}_${first.auth_seq_id}${ins_code_1}_${second.comp_id}${alt_id_2}_${second.auth_seq_id}${ins_code_2}`;
-        }
-
-        constructor(unit: Unit.Atomic) {
-            const prop = ConfalPyramidsProvider.get(unit.model).value;
-            if (prop === undefined || prop.data === undefined) throw new Error('No custom properties data');
-
-            this.data = prop.data;
-            this.hasMultipleModels = hasMultipleModels(unit);
-
-            this.entryId = unit.model.entryId.toLowerCase();
-            this.modelNum = unit.model.modelNum;
-        }
-
-        protected readonly data: CPT.PyramidsData
-        protected readonly hasMultipleModels: boolean;
-        protected readonly entryId: string;
-        protected readonly modelNum: number;
-    }
-
-    export class UnitWalker extends Utility {
-        private getAtomIndices(names: string[], residue: Residue): ElementIndex[] {
-            let rI = residue.start;
-            const rILast = residue.end - 1;
-            const indices: ElementIndex[] = [];
-
-            for (; rI !== rILast; rI++) {
-                const eI = this.unit.elements[rI];
-                const loc = StructureElement.Location.create(this.structure, this.unit, eI);
-                const thisName = StructureProperties.atom.label_atom_id(loc);
-                if (names.includes(thisName)) indices.push(eI);
-            }
-
-            if (indices.length === 0)
-                throw new Error(`Element ${name} not found on residue ${residue.index}`);
-
-            return indices;
-        }
-
-        private getAtomPositions(indices: ElementIndex[]): Vec3[] {
-            const pos = this.unit.conformation.invariantPosition;
-            const positions: Vec3[] = [];
-
-            for (const eI of indices) {
-                const v = Vec3.zero();
-                pos(eI, v);
-                positions.push(v);
-            }
-
-            return positions;
-        }
-
-        private handleStep(firstAtoms: FirstResidueAtoms[], secondAtoms: SecondResidueAtoms[]) {
-            const modelNum = this.hasMultipleModels ? this.modelNum : -1;
-            let ok = false;
-
-            const firstLoc = StructureElement.Location.create(this.structure, this.unit, -1 as ElementIndex);
-            const secondLoc = StructureElement.Location.create(this.structure, this.unit, -1 as ElementIndex);
-            for (let i = 0; i < firstAtoms.length; i++) {
-                const first = firstAtoms[i];
-                for (let j = 0; j < secondAtoms.length; j++) {
-                    const second = secondAtoms[j];
-                    firstLoc.element = first.O3.index;
-                    secondLoc.element = second.OP1.index;
-
-                    const name = this.stepToName(this.entryId, modelNum, firstLoc, secondLoc, first.O3.fakeAltId, second.OP1.fakeAltId);
-                    const { pyramid, index } = this.getPyramidByName(name);
-                    if (pyramid !== undefined) {
-                        const setLoc = (loc: CPT.Location, eI: ElementIndex) => {
-                            loc.element.structure = this.structure;
-                            loc.element.unit = this.unit;
-                            loc.element.element = eI;
-                        };
-
-                        const locIndex = index * 2;
-                        setLoc(this.data.locations[locIndex], firstLoc.element);
-                        setLoc(this.data.locations[locIndex + 1], secondLoc.element);
-                        this.handler(pyramid, first, second, locIndex, locIndex + 1);
-                        ok = true;
-                    }
-                }
-            }
-
-            if (!ok) throw new Error('Bogus step');
-        }
-
-        private processFirstResidue(residue: Residue, possibleAltIds: string[]) {
-            const indO3 = this.getAtomIndices(['O3\'', 'O3*'], residue);
-            const posO3 = this.getAtomPositions(indO3);
-
-            const altPos: FirstResidueAtoms[] = [
-                { O3: { pos: posO3[0], index: indO3[0], fakeAltId: '' } }
-            ];
-
-            for (let i = 1; i < indO3.length; i++) {
-                altPos.push({ O3: { pos: posO3[i], index: indO3[i], fakeAltId: '' } });
-            }
-
-            if (altPos.length === 1 && possibleAltIds.length > 1) {
-                /* We have some alternate positions on the residue but O3 does not have any - fake them */
-                altPos[0].O3.fakeAltId = possibleAltIds[0];
-
-                for (let i = 1; i < possibleAltIds.length; i++)
-                    altPos.push({ O3: { pos: posO3[0], index: indO3[0], fakeAltId: possibleAltIds[i] } });
-            }
-
-            return altPos;
-        }
-
-        private processSecondResidue(residue: Residue, possibleAltIds: string[]) {
-            const indOP1 = this.getAtomIndices(['OP1'], residue);
-            const indOP2 = this.getAtomIndices(['OP2'], residue);
-            const indO5 = this.getAtomIndices(['O5\'', 'O5*'], residue);
-            const indP = this.getAtomIndices(['P'], residue);
-
-            const posOP1 = this.getAtomPositions(indOP1);
-            const posOP2 = this.getAtomPositions(indOP2);
-            const posO5 = this.getAtomPositions(indO5);
-            const posP = this.getAtomPositions(indP);
-
-            const infoOP1: AtomInfo[] = [];
-            /* We use OP1 as "pivotal" atom. There is no specific reason
-             * to pick OP1, it is as good a choice as any other atom
-             */
-            if (indOP1.length === 1 && possibleAltIds.length > 1) {
-                /* No altIds on OP1, fake them */
-                for (const altId of possibleAltIds)
-                    infoOP1.push({ pos: posOP1[0], index: indOP1[0], fakeAltId: altId });
-            } else {
-                for (let i = 0; i < indOP1.length; i++)
-                    infoOP1.push({ pos: posOP1[i], index: indOP1[i], fakeAltId: '' });
-            }
-
-            const mkInfo = (i: number, indices: ElementIndex[], positions: Vec3[], altId: string) => {
-                if (i >= indices.length) {
-                    const last = indices.length - 1;
-                    return { pos: positions[last], index: indices[last], fakeAltId: altId };
-                }
-
-                return { pos: positions[i], index: indices[i], fakeAltId: altId };
-            };
-
-            const altPos: SecondResidueAtoms[] = [];
-            for (let i = 0; i < infoOP1.length; i++) {
-                const altId = infoOP1[i].fakeAltId;
-
-                const OP2 = mkInfo(i, indOP2, posOP2, altId);
-                const O5 = mkInfo(i, indO5, posO5, altId);
-                const P = mkInfo(i, indP, posP, altId);
-
-                altPos.push({ OP1: infoOP1[i], OP2, O5, P });
-            }
-
-            return altPos;
-        }
-
-        private step(residue: Residue): { firstAtoms: FirstResidueAtoms[], secondAtoms: SecondResidueAtoms[] } {
-            const firstPossibleAltIds = getPossibleAltIdsResidue(residue, this.structure, this.unit);
-            const firstAtoms = this.processFirstResidue(residue, firstPossibleAltIds);
-
-            residue = this.residueIt.move();
-
-            const secondPossibleAltIds = getPossibleAltIdsResidue(residue, this.structure, this.unit);
-            const secondAtoms = this.processSecondResidue(residue, secondPossibleAltIds);
-
-            return { firstAtoms, secondAtoms };
-        }
-
-        walk() {
-            while (this.chainIt.hasNext) {
-                this.residueIt.setSegment(this.chainIt.move());
-
-                let residue = this.residueIt.move();
-                while (this.residueIt.hasNext) {
-                    try {
-                        const { firstAtoms, secondAtoms } = this.step(residue);
-
-                        this.handleStep(firstAtoms, secondAtoms);
-                    } catch (error) {
-                        /* Skip and move along */
-                        residue = this.residueIt.move();
-                    }
-                }
-            }
-        }
-
-        constructor(private structure: Structure, private unit: Unit.Atomic, private handler: Handler) {
-            super(unit);
-
-            this.chainIt = Segmentation.transientSegments(unit.model.atomicHierarchy.chainAtomSegments, unit.elements);
-            this.residueIt = Segmentation.transientSegments(unit.model.atomicHierarchy.residueAtomSegments, unit.elements);
-        }
-
-        private chainIt: Segmentation.SegmentIterator<ChainIndex>;
-        private residueIt: Segmentation.SegmentIterator<ResidueIndex>;
     }
 }

src/extensions/dnatco/index.ts

@@ -1,8 +1,8 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Michal Malý <michal.maly@ibt.cas.cz>
  * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
  */
 
-export { DnatcoConfalPyramids } from './confal-pyramids/behavior';
+export { DnatcoNtCs } from './behavior';

src/extensions/dnatco/ntc-tube/behavior.ts

@@ -0,0 +1,57 @@
+/**
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Michal Malý <michal.maly@ibt.cas.cz>
+ * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
+ */
+
+import { NtCTubeColorThemeProvider } from './color';
+import { NtCTubeProvider } from './property';
+import { NtCTubeRepresentationProvider } from './representation';
+import { DnatcoTypes } from '../types';
+import { Dnatco } from '../property';
+import { StructureRepresentationPresetProvider, PresetStructureRepresentations } from '../../../mol-plugin-state/builder/structure/representation-preset';
+import { StateObjectRef } from '../../../mol-state';
+import { Task } from '../../../mol-task';
+
+export const NtCTubePreset = StructureRepresentationPresetProvider({
+    id: 'preset-structure-representation-ntc-tube',
+    display: {
+        name: 'NtC Tube', group: 'Annotation',
+        description: 'NtC Tube',
+    },
+    isApplicable(a) {
+        return a.data.models.length >= 1 && a.data.models.some(m => Dnatco.isApplicable(m));
+    },
+    params: () => StructureRepresentationPresetProvider.CommonParams,
+    async apply(ref, params, plugin) {
+        const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref);
+        const model = structureCell?.obj?.data.model;
+        if (!structureCell || !model) return {};
+
+        await plugin.runTask(Task.create('NtC tube', async runtime => {
+            await NtCTubeProvider.attach({ runtime, assetManager: plugin.managers.asset }, model);
+        }));
+
+        const { components, representations } = await PresetStructureRepresentations.auto.apply(ref, { ...params }, plugin);
+
+        const tube = await plugin.builders.structure.tryCreateComponentStatic(structureCell, 'nucleic', { label: 'NtC Tube' });
+        const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params);
+
+        let tubeRepr;
+        if (representations)
+            tubeRepr = builder.buildRepresentation(update, tube, { type: NtCTubeRepresentationProvider, typeParams, color: NtCTubeColorThemeProvider }, { tag: 'ntc-tube' });
+
+        await update.commit({ revertOnError: true });
+        return { components: { ...components, tube }, representations: { ...representations, tubeRepr } };
+    }
+});
+
+export function NtCTubeSegmentLabel(step: DnatcoTypes.Step) {
+    return `
+        <b>${step.auth_asym_id_1}</b> |
+        <b>${step.label_comp_id_1} ${step.auth_seq_id_1}${step.PDB_ins_code_1}${step.label_alt_id_1.length > 0 ? ` (alt ${step.label_alt_id_1})` : ''}
+           ${step.label_comp_id_2} ${step.auth_seq_id_2}${step.PDB_ins_code_2}${step.label_alt_id_2.length > 0 ? ` (alt ${step.label_alt_id_2})` : ''} </b><br />
+        <i>NtC:</i> ${step.NtC} | <i>Confal score:</i> ${step.confal_score} | <i>RMSD:</i> ${step.rmsd.toFixed(2)}
+    `;
+}

src/extensions/dnatco/ntc-tube/color.ts

@@ -0,0 +1,99 @@
+/**
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Michal Malý <michal.maly@ibt.cas.cz>
+ * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
+ */
+
+import { ErrorColor, NtCColors } from '../color';
+import { NtCTubeProvider } from './property';
+import { NtCTubeTypes as NTT } from './types';
+import { Dnatco } from '../property';
+import { Location } from '../../../mol-model/location';
+import { CustomProperty } from '../../../mol-model-props/common/custom-property';
+import { ColorTheme } from '../../../mol-theme/color';
+import { ThemeDataContext } from '../../../mol-theme/theme';
+import { Color, ColorMap } from '../../../mol-util/color';
+import { getColorMapParams } from '../../../mol-util/color/params';
+import { ParamDefinition as PD } from '../../../mol-util/param-definition';
+import { TableLegend } from '../../../mol-util/legend';
+import { ObjectKeys } from '../../../mol-util/type-helpers';
+
+const Description = 'Assigns colors to NtC Tube segments';
+
+const NtCTubeColors = ColorMap({
+    ...NtCColors,
+    residueMarker: Color(0x222222),
+    stepBoundaryMarker: Color(0x656565),
+});
+type NtCTubeColors = typeof NtCTubeColors;
+
+export const NtCTubeColorThemeParams = {
+    colors: PD.MappedStatic('default', {
+        'default': PD.EmptyGroup(),
+        'custom': PD.Group(getColorMapParams(NtCTubeColors)),
+        'uniform': PD.Color(Color(0xEEEEEE)),
+    }),
+    markResidueBoundaries: PD.Boolean(true),
+    markSegmentBoundaries: PD.Boolean(true),
+};
+export type NtCTubeColorThemeParams = typeof NtCTubeColorThemeParams;
+
+export function getNtCTubeColorThemeParams(ctx: ThemeDataContext) {
+    return PD.clone(NtCTubeColorThemeParams);
+}
+
+export function NtCTubeColorTheme(ctx: ThemeDataContext, props: PD.Values<NtCTubeColorThemeParams>): ColorTheme<NtCTubeColorThemeParams> {
+    const colorMap = props.colors.name === 'default'
+        ? NtCTubeColors
+        : props.colors.name === 'custom'
+            ? props.colors.params
+            : ColorMap({
+                ...Object.fromEntries(ObjectKeys(NtCTubeColors).map(item => [item, props.colors.params])),
+                residueMarker: NtCTubeColors.residueMarker,
+                stepBoundaryMarker: NtCTubeColors.stepBoundaryMarker
+            }) as NtCTubeColors;
+
+    function color(location: Location, isSecondary: boolean): Color {
+        if (NTT.isLocation(location)) {
+            const { data } = location;
+            const { step, kind } = data;
+            let key;
+            if (kind === 'upper')
+                key = step.NtC + '_Upr' as keyof NtCTubeColors;
+            else if (kind === 'lower')
+                key = step.NtC + '_Lwr' as keyof NtCTubeColors;
+            else if (kind === 'residue-boundary')
+                key = (!props.markResidueBoundaries ? step.NtC + '_Lwr' : 'residueMarker') as keyof NtCTubeColors;
+            else /* segment-boundary */
+                key = (!props.markSegmentBoundaries ? step.NtC + '_Lwr' : 'stepBoundaryMarker') as keyof NtCTubeColors;
+
+            return colorMap[key] ?? ErrorColor;
+        }
+
+        return ErrorColor;
+    }
+
+    return {
+        factory: NtCTubeColorTheme,
+        granularity: 'group',
+        color,
+        props,
+        description: Description,
+        legend: TableLegend(ObjectKeys(colorMap).map(k => [k.replace('_', ' '), colorMap[k]] as [string, Color]).concat([['Error', ErrorColor]])),
+    };
+}
+
+export const NtCTubeColorThemeProvider: ColorTheme.Provider<NtCTubeColorThemeParams, 'ntc-tube'> = {
+    name: 'ntc-tube',
+    label: 'NtC Tube',
+    category: ColorTheme.Category.Residue,
+    factory: NtCTubeColorTheme,
+    getParams: getNtCTubeColorThemeParams,
+    defaultValues: PD.getDefaultValues(NtCTubeColorThemeParams),
+    isApplicable: (ctx: ThemeDataContext) => !!ctx.structure && ctx.structure.models.some(m => Dnatco.isApplicable(m)),
+    ensureCustomProperties: {
+        attach: (ctx: CustomProperty.Context, data: ThemeDataContext) => data.structure ? NtCTubeProvider.attach(ctx, data.structure.models[0], void 0, true) : Promise.resolve(),
+        detach: (data) => data.structure && NtCTubeProvider.ref(data.structure.models[0], false)
+    }
+};

src/extensions/dnatco/ntc-tube/property.ts

@@ -0,0 +1,44 @@
+/**
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Michal Malý <michal.maly@ibt.cas.cz>
+ * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
+ */
+
+import { NtCTubeTypes as NTT } from './types';
+import { Dnatco, DnatcoParams } from '../property';
+import { CustomPropertyDescriptor } from '../../../mol-model/custom-property';
+import { Model } from '../../../mol-model/structure';
+import { CustomProperty } from '../../../mol-model-props/common/custom-property';
+import { CustomModelProperty } from '../../../mol-model-props/common/custom-model-property';
+import { PropertyWrapper } from '../../../mol-model-props/common/wrapper';
+import { ParamDefinition as PD } from '../../../mol-util/param-definition';
+
+export const NtCTubeParams = { ...DnatcoParams };
+export type NtCTubeParams = typeof NtCTubeParams;
+export type NtCTubeProps = PD.Values<NtCTubeParams>;
+export type NtCTubeData = PropertyWrapper<NTT.Data | undefined>;
+
+async function fromCif(ctx: CustomProperty.Context, model: Model, props: NtCTubeProps): Promise<CustomProperty.Data<NtCTubeData>> {
+    const info = PropertyWrapper.createInfo();
+    const data = Dnatco.getCifData(model);
+    if (data === undefined) return { value: { info, data: undefined } };
+
+    const steps = Dnatco.getStepsFromCif(model, data.steps, data.stepsSummary);
+    return { value: { info, data: { data: steps } } };
+}
+
+export const NtCTubeProvider: CustomModelProperty.Provider<NtCTubeParams, NtCTubeData> = CustomModelProperty.createProvider({
+    label: 'NtC Tube',
+    descriptor: CustomPropertyDescriptor({
+        name: 'ntc-tube',
+    }),
+    type: 'static',
+    defaultParams: NtCTubeParams,
+    getParams: (data: Model) => NtCTubeParams,
+    isApplicable: (data: Model) => Dnatco.isApplicable(data),
+    obtain: async (ctx: CustomProperty.Context, data: Model, props: Partial<NtCTubeProps>) => {
+        const p = { ...PD.getDefaultValues(NtCTubeParams), ...props };
+        return fromCif(ctx, data, p);
+    }
+});