3.0.0-dev.7

Per Object Clip Objects

.eslintrc.json

@@ -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 +106,14 @@
                     "error",
                     "1tbs", { "allowSingleLine": true }
                 ],
-                "@typescript-eslint/comma-spacing": "error"
+                "@typescript-eslint/comma-spacing": "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/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 +1,20 @@
+on:
+  push:
+  pull_request:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v2
+    - uses: actions/setup-node@v2
+      with:
+        node-version: 17
+    - run: npm ci
+    - run: sudo apt-get install xvfb
+    - name: Lint
+      run: npm run lint
+    - name: Test
+      run: xvfb-run --auto-servernum npm run jest
+    - name: Build
+      run: npm run build

.gitignore

@@ -9,3 +9,5 @@ tsconfig.commonjs.tsbuildinfo
 
 *.sublime-workspace
 .idea
+
+.DS_Store

.npmignore

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

.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 +6,227 @@ Note that since we don't clearly distinguish between a public and private interf
 
 ## [Unreleased]
 
+## [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
+
+- Fix ``TransformData`` issues [#133](https://github.com/molstar/molstar/issues/133)
+- Fix ``mol-script`` query compiler const expression recognition.
+
+## [v2.2.1] - 2021-08-02
+
+- Add surrounding atoms (5 Angstrom) structure selection query
+- [Breaking] Add maxDistance prop to ``IndexPairBonds``
+- Fix coordinateSystem not handled in ``Structure.asParent``
+- Add ``dynamicBonds`` to ``Structure`` props (force re-calc on model change)
+    - Expose as optional param in root structure transform helper
+- Add overpaint support to geometry exporters
+- ``InputObserver`` improvements
+  - normalize wheel speed across browsers/platforms
+  - support Safari gestures (used by ``TrackballControls``)
+  - ``PinchInput.fractionDelta`` and use it in ``TrackballControls``
+
+## [v2.2.0] - 2021-07-31
+
+- Add ``tubularHelices`` parameter to Cartoon representation
+- Add ``SdfFormat`` and update SDF parser to be able to parse data headers according to spec (hopefully :)) #230
+- Fix mononucleotides detected as polymer components (#229)
+- Set default outline scale back to 1
+- Improved DCD reader cell angle handling (interpret near 0 angles as 90 deg)
+- Handle more residue/atom names commonly used in force-fields
+- Add USDZ support to ``geo-export`` extension.
+- Fix ``includeParent`` support for multi-instance bond visuals.
+- Add ``operator`` Loci granularity, selecting everything with the same operator name.
+- Prefer ``_label_seq_id`` fields in secondary structure assignment.
+- Support new EMDB API (https://www.ebi.ac.uk/emdb/api/entry/map/[EMBD-ID]) for EM volume contour levels.
+- ``Canvas3D`` tweaks:
+    - Update ``forceDraw`` logic.
+    - Ensure the scene is re-rendered when viewport size changes.
+    - Support ``noDraw`` mode in ``PluginAnimationLoop``.
+
+## [v2.1.0] - 2021-07-05
+
+- Add parameter for to display aromatic bonds as dashes next to solid cylinder/line.
+- Add backbone representation
+- Fix outline in orthographic mode and set default scale to 2.
 
 ## [v2.0.7] - 2021-06-23
 
@@ -33,8 +254,8 @@ Note that since we don't clearly distinguish between a public and private interf
 - Add ability to select residues from a list of identifiers to the Selection UI.
 - Fix SSAO bugs when used with ``Canvas3D`` viewport.
 - Support for  full pausing (no draw) rendering: ``Canvas3D.pause(true)``.
-- Add `MeshBuilder.addMesh`.
-- Add `Torus` primitive.
+- Add ``MeshBuilder.addMesh``.
+- Add ``Torus`` primitive.
 - Lazy volume loading support.
 - [Breaking] ``Viewer.loadVolumeFromUrl`` signature change.
     - ``loadVolumeFromUrl(url, format, isBinary, isovalues, entryId)`` => ``loadVolumeFromUrl({ url, format, isBinary }, isovalues, { entryId, isLazy })``
@@ -48,29 +269,22 @@ 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
-- [Breaking] The `zip` function is now asynchronous and expects a `RuntimeContext`. Also added `Zip()` returning a `Task`.
+- 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.

README.md

@@ -68,6 +68,17 @@ 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
 
@@ -122,9 +133,9 @@ and navigate to `build/viewer`
 
 **Convert any CIF to BinaryCIF**
 
-    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
 

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

@@ -246,6 +246,14 @@ 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 +810,58 @@ 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/interesting-pdb-entries.md

@@ -29,6 +29,11 @@
 * 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)
 
 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": "2.0.7",
+  "version": "3.0.0-dev.7",
   "description": "A comprehensive macromolecular library.",
   "homepage": "https://github.com/molstar/molstar#readme",
   "repository": {
@@ -16,6 +16,8 @@
     "test": "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/",
@@ -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": [
@@ -88,68 +90,73 @@
   ],
   "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": "^3.1.0",
+    "@graphql-codegen/cli": "^2.3.0",
+    "@graphql-codegen/time": "^3.1.0",
+    "@graphql-codegen/typescript": "^2.4.1",
+    "@graphql-codegen/typescript-graphql-files-modules": "^2.1.0",
+    "@graphql-codegen/typescript-graphql-request": "^4.3.1",
+    "@graphql-codegen/typescript-operations": "^2.2.1",
+    "@types/cors": "^2.8.12",
+    "@types/gl": "^4.1.0",
+    "@types/jest": "^27.0.3",
+    "@typescript-eslint/eslint-plugin": "^5.5.0",
+    "@typescript-eslint/parser": "^5.5.0",
     "benchmark": "^2.1.4",
-    "concurrently": "^5.3.0",
-    "cpx2": "^3.0.0",
+    "concurrently": "^6.4.0",
+    "cpx2": "^4.0.0",
     "crypto-browserify": "^3.12.0",
-    "css-loader": "^5.0.1",
-    "eslint": "^7.15.0",
+    "css-loader": "^6.5.1",
+    "eslint": "^8.3.0",
     "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": "^10.0.0",
+    "graphql": "^15.7.2",
+    "http-server": "^14.0.0",
+    "jest": "^27.3.1",
+    "mini-css-extract-plugin": "^2.4.5",
     "path-browserify": "^1.0.1",
     "raw-loader": "^4.0.2",
-    "sass-loader": "^11.1.1",
-    "simple-git": "^2.25.0",
+    "sass": "^1.43.5",
+    "sass-loader": "^12.3.0",
+    "simple-git": "^2.47.0",
     "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": "^3.3.1",
+    "ts-jest": "^27.0.7",
+    "typescript": "^4.5.2",
+    "webpack": "^5.64.4",
+    "webpack-cli": "^4.9.1"
   },
   "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",
+    "@types/argparse": "^2.0.10",
+    "@types/benchmark": "^2.1.1",
+    "@types/compression": "1.7.2",
+    "@types/express": "^4.17.13",
+    "@types/node": "^16.11.10",
+    "@types/node-fetch": "^2.5.12",
+    "@types/react": "^17.0.37",
+    "@types/react-dom": "^17.0.11",
+    "@types/swagger-ui-dist": "3.30.1",
+    "argparse": "^2.0.1",
     "body-parser": "^1.19.0",
     "compression": "^1.7.4",
     "cors": "^2.8.5",
     "express": "^4.17.1",
     "h264-mp4-encoder": "^1.0.12",
-    "immer": "^8.0.1",
+    "immer": "^9.0.7",
     "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"
+    "node-fetch": "^2.6.2",
+    "rxjs": "^7.4.0",
+    "swagger-ui-dist": "^4.1.1",
+    "tslib": "^2.3.1",
+    "util.promisify": "^1.1.1",
+    "xhr2": "^0.2.1"
+  },
+  "peerDependencies": {
+    "react": "^17.0.2",
+    "react-dom": "^17.0.2"
+  },
+  "optionalDependencies": {
+    "gl": "^4.9.2"
   }
 }

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) 2019-2021 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 -->`;
+
 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';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { PluginLayoutControlsDisplay } from '../../mol-plugin/layout';
 import { DefaultPluginUISpec, PluginUISpec } from '../../mol-plugin-ui/spec';
@@ -54,9 +54,10 @@ const DefaultViewerOptions = {
 };
 
 class Viewer {
-    plugin: PluginUIContext
+    constructor(public plugin: PluginUIContext) {
+    }
 
-    constructor(elementOrId: string | HTMLElement, colors = [Color(0x992211), Color(0xDDDDDD)], showButtons = true) {
+    static async create(elementOrId: string | HTMLElement, colors = [Color(0x992211), Color(0xDDDDDD)], showButtons = true) {
         const o = { ...DefaultViewerOptions, ...{
             layoutIsExpanded: false,
             layoutShowControls: false,
@@ -125,29 +126,31 @@ 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 => {
+        plugin.behaviors.canvas3d.initialized.subscribe(v => {
             if (v) {
-                PluginCommands.Canvas3D.SetSettings(this.plugin, { settings: {
+                PluginCommands.Canvas3D.SetSettings(plugin, { settings: {
                     renderer: {
-                        ...this.plugin.canvas3d!.props.renderer,
+                        ...plugin.canvas3d!.props.renderer,
                         backgroundColor: ColorNames.white,
                     },
                     camera: {
-                        ...this.plugin.canvas3d!.props.camera,
+                        ...plugin.canvas3d!.props.camera,
                         helper: { axes: { name: 'off', params: {} } }
                     }
                 } });
             }
         });
+
+        return new Viewer(plugin);
     }
 
     async loadStructuresFromUrlsAndMerge(sources: { url: string, format: BuiltInTrajectoryFormat, isBinary?: boolean }[]) {

src/apps/docking-viewer/viewport.tsx

@@ -21,12 +21,12 @@ 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,
@@ -40,7 +40,6 @@ function occlusionStyle(plugin: PluginContext) {
     return PluginCommands.Canvas3D.SetSettings(plugin, { settings: {
         renderer: {
             ...plugin.canvas3d!.props.renderer,
-            style: { name: 'flat', params: {} }
         },
         postprocessing: {
             ...plugin.canvas3d!.props.postprocessing,
@@ -52,7 +51,8 @@ function occlusionStyle(plugin: PluginContext) {
             } },
             outline: { name: 'on', params: {
                 scale: 1.0,
-                threshold: 0.33
+                threshold: 0.33,
+                color: Color(0x0000),
             } }
         }
     } });
@@ -77,7 +77,7 @@ const PresetParams = {
     ...StructureRepresentationPresetProvider.CommonParams,
 };
 
-
+const CustomMaterial = Material({ roughness: 0.2, metalness: 0 });
 
 export const StructurePreset = StructureRepresentationPresetProvider({
     id: 'preset-structure',
@@ -94,8 +94,8 @@ 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 +121,8 @@ 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 +149,8 @@ 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 +177,8 @@ 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 });
@@ -206,10 +206,10 @@ const InteractionsPreset = StructureRepresentationPresetProvider({
 
         const { update, builder, typeParams } = StructureRepresentationPresetProvider.reprBuilder(plugin, params);
         const representations = {
-            ligand: builder.buildRepresentation(update, components.ligand, { type: 'ball-and-stick', typeParams: { ...typeParams, sizeFactor: 0.3 }, 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 }, 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 +230,7 @@ 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 +238,7 @@ 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/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 +34,11 @@
 
                 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.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

@@ -52,34 +52,52 @@
             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();
+
+            molstar.Viewer.create('app', {
                 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),
+            }).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

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -9,28 +9,34 @@ 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 { 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 { Mp4Export } from '../../extensions/mp4-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 { 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 { BuildInStructureFormat } from '../../mol-plugin-state/formats/structure';
 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 { TrajectoryFromModelAndCoordinates } from '../../mol-plugin-state/transforms/model';
+import { createPluginUI } 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 { PluginLayoutControlsDisplay } from '../../mol-plugin/layout';
 import { PluginSpec } from '../../mol-plugin/spec';
 import { PluginState } from '../../mol-plugin/state';
-import { StateObjectSelector } from '../../mol-state';
+import { StateObjectRef, StateObjectSelector } from '../../mol-state';
 import { Asset } from '../../mol-util/assets';
 import { Color } from '../../mol-util/color';
 import '../../mol-util/polyfill';
@@ -57,7 +63,8 @@ const Extensions = {
     'anvil-membrane-orientation': PluginSpec.Behavior(ANVILMembraneOrientation),
     'g3d': PluginSpec.Behavior(G3DFormat),
     'mp4-export': PluginSpec.Behavior(Mp4Export),
-    'geo-export': PluginSpec.Behavior(GeometryExport)
+    'geo-export': PluginSpec.Behavior(GeometryExport),
+    'ma-quality-assessment': PluginSpec.Behavior(MAQualityAssessment),
 };
 
 const DefaultViewerOptions = {
@@ -71,9 +78,12 @@ const DefaultViewerOptions = {
     layoutShowLog: true,
     layoutShowLeftPanel: true,
     collapseLeftPanel: false,
-    disableAntialiasing: false,
-    pixelScale: 1,
-    enableWboit: true,
+    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,
 
     viewportShowExpand: PluginConfig.Viewport.ShowExpand.defaultValue,
     viewportShowControls: PluginConfig.Viewport.ShowControls.defaultValue,
@@ -89,9 +99,10 @@ const DefaultViewerOptions = {
 type ViewerOptions = typeof DefaultViewerOptions;
 
 export class Viewer {
-    plugin: PluginUIContext
+    constructor(public plugin: PluginUIContext) {
+    }
 
-    constructor(elementOrId: string | HTMLElement, options: Partial<ViewerOptions> = {}) {
+    static async create(elementOrId: string | HTMLElement, options: Partial<ViewerOptions> = {}) {
         const o = { ...DefaultViewerOptions, ...options };
         const defaultSpec = DefaultPluginUISpec();
 
@@ -112,7 +123,7 @@ export class Viewer {
                     regionState: {
                         bottom: 'full',
                         left: o.collapseLeftPanel ? 'collapsed' : 'full',
-                        right: 'full',
+                        right: o.collapseRightPanel ? 'hidden' : 'full',
                         top: 'full',
                     }
                 },
@@ -130,6 +141,8 @@ export class Viewer {
             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.Viewport.ShowExpand, o.viewportShowExpand],
                 [PluginConfig.Viewport.ShowControls, o.viewportShowControls],
@@ -141,7 +154,8 @@ export class Viewer {
                 [PluginConfig.VolumeStreaming.DefaultServer, o.volumeStreamingServer],
                 [PluginConfig.VolumeStreaming.Enabled, !o.volumeStreamingDisabled],
                 [PluginConfig.Download.DefaultPdbProvider, o.pdbProvider],
-                [PluginConfig.Download.DefaultEmdbProvider, o.emdbProvider]
+                [PluginConfig.Download.DefaultEmdbProvider, o.emdbProvider],
+                [PluginConfig.Structure.DefaultRepresentationPreset, ViewerAutoPreset.id],
             ]
         };
 
@@ -149,7 +163,14 @@ export 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, {
+            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) {
@@ -243,6 +264,35 @@ export class Viewer {
         }));
     }
 
+    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({
@@ -324,8 +374,58 @@ export class Viewer {
         });
     }
 
+    /**
+     * @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, coords: 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);
+            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();
+        this.plugin.layout.events.updated.next(void 0);
     }
 }
 
@@ -339,4 +439,44 @@ export interface VolumeIsovalueInfo {
     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: BuildInStructureFormat, isBinary?: boolean }
+    | { kind: 'topology-data', data: string | number[] | ArrayBuffer | Uint8Array, format: BuildInStructureFormat },
+    modelLabel?: string,
+    coordinates: { kind: 'coordinates-url', url: string, format: BuildInStructureFormat, isBinary?: boolean }
+    | { kind: 'coordinates-data', data: string | number[] | ArrayBuffer | Uint8Array, format: BuildInStructureFormat },
+    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 {
+            return await PresetStructureRepresentations.auto.apply(ref, params, plugin);
+        }
+    }
+});

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

@@ -19,7 +19,7 @@ import { 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));
         }
@@ -54,20 +54,20 @@ 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.'
 });
 interface Args {
     out: string,
     forceDownload?: boolean,
 }
-const args: Args = parser.parseArgs();
+const args: Args = parser.parse_args();
 
 run(args.out, args.forceDownload);

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

@@ -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 }
@@ -265,21 +265,21 @@ 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
 });
@@ -289,6 +289,6 @@ interface Args {
     binary?: boolean,
     ccaOut?: string
 }
-const args: Args = parser.parseArgs();
+const args: Args = parser.parse_args();
 
 run(args.out, args.binary, args.forceDownload, args.ccaOut);

src/cli/cif2bcif/index.ts

@@ -37,20 +37,20 @@ function run(args: Args) {
 }
 
 const parser = new argparse.ArgumentParser({
-    addHelp: true,
+    add_help: true,
     description: 'Convert any CIF file to a BCIF file'
 });
-parser.addArgument([ 'src' ], {
+parser.add_argument('src', {
     help: 'Source CIF path'
 });
-parser.addArgument([ 'out' ], {
+parser.add_argument('out', {
     help: 'Output BCIF 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/MA-dictionary/master/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

@@ -34,6 +34,8 @@ 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':
@@ -79,9 +81,10 @@ 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':
             return wrapContainer('str', ',', description, container);
         case 'Real':
             return wrapContainer('float', ',', description, container);
@@ -187,7 +190,7 @@ 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 +235,26 @@ 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 +317,7 @@ 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 +372,7 @@ 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

@@ -8,7 +8,7 @@ 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.
  *
@@ -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> {};`;
@@ -89,7 +89,7 @@ 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 +128,7 @@ 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

@@ -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/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, 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/index.html

@@ -57,5 +57,6 @@
         <script>
             AlphaOrbitalsExample.init('app')
         </script>
+        <!-- __MOLSTAR_ANALYTICS__ -->
     </body>
 </html>

src/examples/alpha-orbitals/index.ts

@@ -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';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { DefaultPluginUISpec } from '../../mol-plugin-ui/spec';
 import { PluginCommands } from '../../mol-plugin/commands';
@@ -54,7 +54,7 @@ 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 +67,7 @@ export class AlphaOrbitalsExample {
             },
             canvas3d: {
                 camera: {
-                    helper: { axes: { name: 'off', params: { } } }
+                    helper: { axes: { name: 'off', params: {} } }
                 }
             },
             config: [
@@ -170,12 +170,11 @@ 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
         };
     }
 

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';
 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: {
@@ -60,7 +60,7 @@ class BasicWrapper {
                 params: { id: assemblyId }
             } : {
                 name: 'model',
-                params: { }
+                params: {}
             },
             showUnitcell: false,
             representationPreset: 'auto'
@@ -95,7 +95,7 @@ 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 +119,7 @@ class BasicWrapper {
                 }
             });
         }
-    }
+    };
 
     interactivity = {
         highlightOn: () => {
@@ -137,7 +137,7 @@ class BasicWrapper {
         clearHighlight: () => {
             this.plugin.managers.interactivity.lociHighlights.highlightOnly({ loci: EmptyLoci });
         }
-    }
+    };
 
     tests = {
         staticSuperposition: async () => {
@@ -168,7 +168,7 @@ 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/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 +1,62 @@
 /**
- * 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 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';
 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, radius: 6, bias: 1.4, blurKernelSize: 15 } },
+                outline: { name: 'on', params: { scale: 1, threshold: 0.33, color: Color(0x000000) } }
+            },
+            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, radius: 6, bias: 1.4, blurKernelSize: 15 } },
+                outline: { 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: {} }
+            },
+            renderer: {
+                ambientIntensity: 0.4,
+                light: [{ inclination: 180, azimuth: 0, color: Color.fromNormalizedRgb(1.0, 1.0, 1.0),
+                    intensity: 0.6 }]
+            }
         }
     }
 };
@@ -68,8 +71,8 @@ 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 +90,23 @@ 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 +115,7 @@ 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';
 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 }));
@@ -250,7 +250,7 @@ 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() {
@@ -269,8 +269,8 @@ 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 +285,7 @@ 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 +306,7 @@ class MolStarProteopediaWrapper {
 
             await PluginCommands.State.Update(this.plugin, { state, tree });
         }
-    }
+    };
 
     private experimentalDataElement?: Element = void 0;
     experimentalData = {
@@ -330,17 +330,17 @@ 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 +397,7 @@ 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 +420,7 @@ class MolStarProteopediaWrapper {
             }
         }
 
-    }
+    };
 }
 
 (window as any).MolStarProteopediaWrapper = MolStarProteopediaWrapper;

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/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];
 
@@ -48,7 +48,7 @@ export function CellPackGenerateColorTheme(ctx: ThemeDataContext, props: PD.Valu
                 hue, chroma: [30, 80], luminance: [15, 85],
                 clusteringStepCount: 50, minSampleCount: 800, maxCount: 75
             }
-        }}, { 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 const 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

@@ -2,13 +2,14 @@
  * 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 { 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';
@@ -17,7 +18,7 @@ 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';
@@ -28,8 +29,9 @@ 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 +43,16 @@ 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 +74,11 @@ 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 +107,7 @@ 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 +115,12 @@ 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')])
             })
         ]);
@@ -123,11 +131,11 @@ 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;
 }
 
@@ -141,9 +149,9 @@ 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 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 p: Vec3 = Vec3.create(-trans[0], trans[1], trans[2]);
     Mat4.setTranslation(m, p);
     return m;
 }
@@ -157,9 +165,9 @@ 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 +176,7 @@ 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 +185,9 @@ 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 +198,13 @@ 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);
         }
@@ -307,13 +315,13 @@ async function getCurve(plugin: PluginContext, name: string, ingredient: Ingredi
     });
 
     const curveModel = await plugin.runTask(curveModelTask);
-    return getStructure(plugin, curveModel, ingredient.source);
+    // ingredient.source.selection = undefined;
+    return getStructure(plugin, curveModel, ingredient);
 }
 
-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 +333,79 @@ 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);
     } else {
+        if ((!results || results.length === 0)) return;
         let bu: string|undefined = source.bu ? source.bu : undefined;
-        if (bu){
+        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.zero())) { // -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);
+                    Quat.rotationTo(q, p, Vec3.unitZ);
                     const m: Mat4 = Mat4.fromQuat(Mat4.zero(), 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 +417,7 @@ 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 +429,20 @@ 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, `${baseUrl}/extras/rna_allpoints.json`);
             const json = await plugin.runTask(plugin.managers.asset.resolve(url, 'json', false));
             const points = json.data.points as number[];
-
             const curve0: Vec3[] = [];
             for (let j = 0, jl = points.length; j < jl; j += 3) {
                 curve0.push(Vec3.fromArray(Vec3(), points, j));
@@ -454,7 +468,7 @@ async function loadMembrane(plugin: PluginContext, name: string, state: State, p
                 break;
             }
         }
-        if (!file){
+        if (!file) {
             // check for cif directly
             const cifileName = `${name}.cif`;
             for (const f of params.ingredients) {
@@ -465,7 +479,8 @@ 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 +489,82 @@ 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 = {
+            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 = {
+            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 +576,36 @@ 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) {
@@ -544,8 +621,30 @@ async function loadPackings(plugin: PluginContext, runtime: RuntimeContext, stat
             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);
+                    }
+                }
+            }
         }
     }
 }
@@ -555,19 +654,19 @@ 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']))
@@ -581,4 +680,4 @@ export const LoadCellPackModel = StateAction.build({
     from: PSO.Root
 })(({ state, params }, ctx: PluginContext) => Task.create('CellPack Loader', async taskCtx => {
     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) 2019-2021 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 { StateObjectRef } from '../../mol-state';
@@ -9,8 +10,6 @@ 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),
@@ -42,8 +41,8 @@ export const CellpackPackingPreset = StructureRepresentationPresetProvider({
             Object.assign(reprProps, { sizeFactor: 2 });
         }
 
-        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 = {
@@ -92,4 +91,4 @@ export const CellpackMembranePreset = StructureRepresentationPresetProvider({
 
         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/confal-pyramids/behavior.ts

@@ -41,10 +41,10 @@ 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 } };
     }
 });
 
@@ -66,7 +66,7 @@ export const DnatcoConfalPyramids = PluginBehavior.create<{ autoAttach: boolean,
                 /* TODO: Implement this */
                 return void 0;
             }
-        }
+        };
 
         register(): void {
             this.ctx.customModelProperties.register(this.provider, this.params.autoAttach);

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

@@ -27,7 +27,7 @@ const ColorMapping: ReadonlyMap<ConformerClasses, Color> = new Map([
     ['B', Color(0xC8CFFF)],
     ['BII', Color(0x0059DA)],
     ['miB', Color(0x3BE8FB)],
-    ['Z',  Color(0x01F60E)],
+    ['Z', Color(0x01F60E)],
     ['IC', Color(0xFA5CFB)],
     ['OPN', Color(0xE90000)],
     ['SYN', Color(0xFFFF01)],
@@ -165,8 +165,8 @@ export function ConfalPyramidsColorTheme(ctx: ThemeDataContext, props: PD.Values
         legend: TableLegend(iterableToArray(ColorMapping.entries()).map(([conformer, color]) => {
             return [conformer, color] as [string, Color];
         }).concat([
-            [ 'Error', ErrorColor ],
-            [ 'Unknown', DefaultColor ]
+            ['Error', ErrorColor],
+            ['Unknown', DefaultColor]
         ]))
     };
 }

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

@@ -20,10 +20,10 @@ import { Structure, StructureProperties, Unit } from '../../../mol-model/structu
 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 { StructureGroup, UnitsMeshParams, UnitsMeshVisual, UnitsVisual } from '../../../mol-repr/structure/units-visual';
+import { UnitsMeshParams, UnitsMeshVisual, UnitsVisual } from '../../../mol-repr/structure/units-visual';
 import { VisualUpdateState } from '../../../mol-repr/util';
 import { VisualContext } from '../../../mol-repr/visual';
-import { getAltResidueLociFromId } from '../../../mol-repr/structure/visual/util/common';
+import { getAltResidueLociFromId, 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';

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

@@ -95,7 +95,7 @@ export namespace ConfalPyramidsUtil {
             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 ? `.${first.alt_id}` : '');
+            const alt_id_1 = fakeAltId_1 !== '' ? `.${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}` : '';
@@ -114,7 +114,7 @@ export namespace ConfalPyramidsUtil {
             this.modelNum = unit.model.modelNum;
         }
 
-        protected readonly data: CPT.PyramidsData
+        protected readonly data: CPT.PyramidsData;
         protected readonly hasMultipleModels: boolean;
         protected readonly entryId: string;
         protected readonly modelNum: number;

src/extensions/g3d/model.ts

@@ -61,7 +61,7 @@ function getColumns(block: G3dDataBlock) {
     objectForEach(data, (hs, h) => {
         objectForEach(hs, (chs, ch) => {
             const entity_id = `${ch}-${h}`;
-            const l =  chs.start.length;
+            const l = chs.start.length;
             if (l === 0) return;
 
             let x = chs.x[0];

src/extensions/geo-export/controls.ts

@@ -4,7 +4,6 @@
  * @author Sukolsak Sakshuwong <sukolsak@stanford.edu>
  */
 
-import { getStyle } from '../../mol-gl/renderer';
 import { Box3D } from '../../mol-math/geometry';
 import { PluginComponent } from '../../mol-plugin-state/component';
 import { PluginContext } from '../../mol-plugin/context';
@@ -13,22 +12,24 @@ import { PluginStateObject } from '../../mol-plugin-state/objects';
 import { StateSelection } from '../../mol-state';
 import { ParamDefinition as PD } from '../../mol-util/param-definition';
 import { SetUtils } from '../../mol-util/set';
-import { ObjExporter } from './obj-exporter';
 import { GlbExporter } from './glb-exporter';
+import { ObjExporter } from './obj-exporter';
 import { StlExporter } from './stl-exporter';
+import { UsdzExporter } from './usdz-exporter';
 
 export const GeometryParams = {
     format: PD.Select('glb', [
         ['glb', 'glTF 2.0 Binary (.glb)'],
         ['stl', 'Stl (.stl)'],
-        ['obj', 'Wavefront (.obj)']
+        ['obj', 'Wavefront (.obj)'],
+        ['usdz', 'Universal Scene Description (.usdz)']
     ])
 };
 
 export class GeometryControls extends PluginComponent {
     readonly behaviors = {
         params: this.ev.behavior<PD.Values<typeof GeometryParams>>(PD.getDefaultValues(GeometryParams))
-    }
+    };
 
     private getFilename() {
         const models = this.plugin.state.data.select(StateSelection.Generators.rootsOfType(PluginStateObject.Molecule.Model)).map(s => s.obj!.data);
@@ -44,12 +45,12 @@ export class GeometryControls extends PluginComponent {
                 const renderObjects = this.plugin.canvas3d?.getRenderObjects()!;
                 const filename = this.getFilename();
 
-                const boundingBox = Box3D.fromSphere3D(Box3D(), this.plugin.canvas3d?.boundingSphereVisible!);
-                let renderObjectExporter: GlbExporter | ObjExporter | StlExporter;
+                const boundingSphere = this.plugin.canvas3d?.boundingSphereVisible!;
+                const boundingBox = Box3D.fromSphere3D(Box3D(), boundingSphere);
+                let renderObjectExporter: GlbExporter | ObjExporter | StlExporter | UsdzExporter;
                 switch (this.behaviors.params.value.format) {
                     case 'glb':
-                        const style = getStyle(this.plugin.canvas3d?.props.renderer.style!);
-                        renderObjectExporter = new GlbExporter(style, boundingBox);
+                        renderObjectExporter = new GlbExporter(boundingBox);
                         break;
                     case 'obj':
                         renderObjectExporter = new ObjExporter(filename, boundingBox);
@@ -57,6 +58,9 @@ export class GeometryControls extends PluginComponent {
                     case 'stl':
                         renderObjectExporter = new StlExporter(boundingBox);
                         break;
+                    case 'usdz':
+                        renderObjectExporter = new UsdzExporter(boundingBox, boundingSphere.radius);
+                        break;
                     default: throw new Error('Unsupported format.');
                 }
 
@@ -71,7 +75,7 @@ export class GeometryControls extends PluginComponent {
                     filename: filename + '.' + renderObjectExporter.fileExtension
                 };
             } catch (e) {
-                this.plugin.log.error('' + e);
+                this.plugin.log.error('Error during geometry export');
                 throw e;
             }
         });

src/extensions/geo-export/glb-exporter.ts

@@ -2,10 +2,9 @@
  * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Sukolsak Sakshuwong <sukolsak@stanford.edu>
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
-import { BaseValues } from '../../mol-gl/renderable/schema';
-import { Style } from '../../mol-gl/renderer';
 import { asciiWrite } from '../../mol-io/common/ascii';
 import { IsNativeEndianLittle, flipByteOrder } from '../../mol-io/common/binary';
 import { Box3D } from '../../mol-math/geometry';
@@ -15,7 +14,7 @@ import { RuntimeContext } from '../../mol-task';
 import { Color } from '../../mol-util/color/color';
 import { fillSerial } from '../../mol-util/array';
 import { NumberArray } from '../../mol-util/type-helpers';
-import { MeshExporter, AddMeshInput } from './mesh-exporter';
+import { MeshExporter, AddMeshInput, MeshGeoData } from './mesh-exporter';
 
 // avoiding namespace lookup improved performance in Chrome (Aug 2020)
 const v3fromArray = Vec3.fromArray;
@@ -30,6 +29,12 @@ const FLOAT = 5126;
 const ARRAY_BUFFER = 34962;
 const ELEMENT_ARRAY_BUFFER = 34963;
 
+const GLTF_MAGIC_BYTE = 0x46546C67;
+const JSON_CHUNK_TYPE = 0x4E4F534A;
+const BIN_CHUNK_TYPE = 0x004E4942;
+const JSON_PAD_CHAR = 0x20;
+const BIN_PAD_CHAR = 0x00;
+
 export type GlbData = {
     glb: Uint8Array
 }
@@ -38,6 +43,8 @@ export class GlbExporter extends MeshExporter<GlbData> {
     readonly fileExtension = 'glb';
     private nodes: Record<string, any>[] = [];
     private meshes: Record<string, any>[] = [];
+    private materials: Record<string, any>[] = [];
+    private materialMap = new Map<string, number>();
     private accessors: Record<string, any>[] = [];
     private bufferViews: Record<string, any>[] = [];
     private binaryBuffer: ArrayBuffer[] = [];
@@ -53,7 +60,7 @@ export class GlbExporter extends MeshExporter<GlbData> {
                 max[j] = Math.max(a[i + j], max[j]);
             }
         }
-        return [ min, max ];
+        return [min, max];
     }
 
     private addBuffer(buffer: ArrayBuffer, componentType: number, type: string, count: number, target: number, min?: any, max?: any, normalized?: boolean) {
@@ -108,7 +115,7 @@ export class GlbExporter extends MeshExporter<GlbData> {
             indexArray = indices!.slice(0, drawCount);
         }
 
-        const [ vertexMin, vertexMax ] = GlbExporter.vec3MinMax(vertexArray);
+        const [vertexMin, vertexMax] = GlbExporter.vec3MinMax(vertexArray);
 
         let vertexBuffer = vertexArray.buffer;
         let normalBuffer = normalArray.buffer;
@@ -126,57 +133,17 @@ export class GlbExporter extends MeshExporter<GlbData> {
         };
     }
 
-    private addColorBuffer(values: BaseValues, groups: Float32Array | Uint8Array, vertexCount: number, instanceIndex: number, isGeoTexture: boolean, interpolatedColors: Uint8Array) {
-        const groupCount = values.uGroupCount.ref.value;
-        const colorType = values.dColorType.ref.value;
-        const uColor = values.uColor.ref.value;
-        const tColor = values.tColor.ref.value.array;
+    private addColorBuffer(geoData: MeshGeoData, interpolatedColors: Uint8Array | undefined, interpolatedOverpaint: Uint8Array | undefined, interpolatedTransparency: Uint8Array | undefined) {
+        const { values, vertexCount } = geoData;
         const uAlpha = values.uAlpha.ref.value;
-        const dTransparency = values.dTransparency.ref.value;
-        const tTransparency = values.tTransparency.ref.value;
 
         const colorArray = new Uint8Array(vertexCount * 4);
 
         for (let i = 0; i < vertexCount; ++i) {
-            let color: Color;
-            switch (colorType) {
-                case 'uniform':
-                    color = Color.fromNormalizedArray(uColor, 0);
-                    break;
-                case 'instance':
-                    color = Color.fromArray(tColor, instanceIndex * 3);
-                    break;
-                case 'group': {
-                    const group = isGeoTexture ? GlbExporter.getGroup(groups, i) : groups[i];
-                    color = Color.fromArray(tColor, group * 3);
-                    break;
-                }
-                case 'groupInstance': {
-                    const group = isGeoTexture ? GlbExporter.getGroup(groups, i) : groups[i];
-                    color = Color.fromArray(tColor, (instanceIndex * groupCount + group) * 3);
-                    break;
-                }
-                case 'vertex':
-                    color = Color.fromArray(tColor, i * 3);
-                    break;
-                case 'vertexInstance':
-                    color = Color.fromArray(tColor, (instanceIndex * vertexCount + i) * 3);
-                    break;
-                case 'volume':
-                    color = Color.fromArray(interpolatedColors!, i * 3);
-                    break;
-                case 'volumeInstance':
-                    color = Color.fromArray(interpolatedColors!, (instanceIndex * vertexCount + i) * 3);
-                    break;
-                default: throw new Error('Unsupported color type.');
-            }
+            let color = GlbExporter.getColor(i, geoData, interpolatedColors, interpolatedOverpaint);
 
-            let alpha = uAlpha;
-            if (dTransparency) {
-                const group = isGeoTexture ? GlbExporter.getGroup(groups, i) : groups[i];
-                const transparency = tTransparency.array[instanceIndex * groupCount + group] / 255;
-                alpha *= 1 - transparency;
-            }
+            const transparency = GlbExporter.getTransparency(i, geoData, interpolatedTransparency);
+            const alpha = uAlpha * (1 - transparency);
 
             color = Color.sRGBToLinear(color);
             Color.toArray(color, colorArray, i * 4);
@@ -191,20 +158,53 @@ export class GlbExporter extends MeshExporter<GlbData> {
         return this.addBuffer(colorBuffer, UNSIGNED_BYTE, 'VEC4', vertexCount, ARRAY_BUFFER, undefined, undefined, true);
     }
 
+    private addMaterial(metalness: number, roughness: number) {
+        const hash = `${metalness}|${roughness}`;
+        if (!this.materialMap.has(hash)) {
+            this.materialMap.set(hash, this.materials.length);
+            this.materials.push({
+                pbrMetallicRoughness: {
+                    baseColorFactor: [1, 1, 1, 1],
+                    metallicFactor: metalness,
+                    roughnessFactor: roughness
+                }
+            });
+        }
+        return this.materialMap.get(hash)!;
+    }
+
     protected async addMeshWithColors(input: AddMeshInput) {
         const { mesh, values, isGeoTexture, webgl, ctx } = input;
 
         const t = Mat4();
 
         const colorType = values.dColorType.ref.value;
+        const overpaintType = values.dOverpaintType.ref.value;
+        const transparencyType = values.dTransparencyType.ref.value;
         const dTransparency = values.dTransparency.ref.value;
         const aTransform = values.aTransform.ref.value;
         const instanceCount = values.uInstanceCount.ref.value;
+        const metalness = values.uMetalness.ref.value;
+        const roughness = values.uRoughness.ref.value;
 
-        let interpolatedColors: Uint8Array;
+        const material = this.addMaterial(metalness, roughness);
+
+        let interpolatedColors: Uint8Array | undefined;
         if (colorType === 'volume' || colorType === 'volumeInstance') {
             const stride = isGeoTexture ? 4 : 3;
-            interpolatedColors = GlbExporter.getInterpolatedColors(mesh!.vertices, mesh!.vertexCount, values, stride, colorType, webgl!);
+            interpolatedColors = GlbExporter.getInterpolatedColors(webgl!, { vertices: mesh!.vertices, vertexCount: mesh!.vertexCount, values, stride, colorType });
+        }
+
+        let interpolatedOverpaint: Uint8Array | undefined;
+        if (overpaintType === 'volumeInstance') {
+            const stride = isGeoTexture ? 4 : 3;
+            interpolatedOverpaint = GlbExporter.getInterpolatedOverpaint(webgl!, { vertices: mesh!.vertices, vertexCount: mesh!.vertexCount, values, stride, colorType: overpaintType });
+        }
+
+        let interpolatedTransparency: Uint8Array | undefined;
+        if (transparencyType === 'volumeInstance') {
+            const stride = isGeoTexture ? 4 : 3;
+            interpolatedTransparency = GlbExporter.getInterpolatedTransparency(webgl!, { vertices: mesh!.vertices, vertexCount: mesh!.vertexCount, values, stride, colorType: transparencyType });
         }
 
         // instancing
@@ -235,7 +235,7 @@ export class GlbExporter extends MeshExporter<GlbData> {
 
                 // create a color buffer if needed
                 if (instanceIndex === 0 || !sameColorBuffer) {
-                    colorAccessorIndex = this.addColorBuffer(values, groups, vertexCount, instanceIndex, isGeoTexture, interpolatedColors!);
+                    colorAccessorIndex = this.addColorBuffer({ values, groups, vertexCount, instanceIndex, isGeoTexture }, interpolatedColors, interpolatedOverpaint, interpolatedTransparency);
                 }
 
                 // glTF mesh
@@ -248,7 +248,7 @@ export class GlbExporter extends MeshExporter<GlbData> {
                             COLOR_0: colorAccessorIndex!
                         },
                         indices: indexAccessorIndex,
-                        material: 0
+                        material
                     }]
                 });
             }
@@ -264,7 +264,7 @@ export class GlbExporter extends MeshExporter<GlbData> {
         }
     }
 
-    getData() {
+    async getData() {
         const binaryBufferLength = this.byteOffset;
 
         const gltf = {
@@ -282,13 +282,7 @@ export class GlbExporter extends MeshExporter<GlbData> {
             }],
             bufferViews: this.bufferViews,
             accessors: this.accessors,
-            materials: [{
-                pbrMetallicRoughness: {
-                    baseColorFactor: [1, 1, 1, 1],
-                    metallicFactor: this.style.metalness,
-                    roughnessFactor: this.style.roughness
-                }
-            }]
+            materials: this.materials
         };
 
         const createChunk = (chunkType: number, data: ArrayBuffer[], byteLength: number, padChar: number): [ArrayBuffer[], number] => {
@@ -307,19 +301,19 @@ export class GlbExporter extends MeshExporter<GlbData> {
             if (padding) {
                 chunk.push(padding.buffer);
             }
-            return [ chunk, 8 + byteLength ];
+            return [chunk, 8 + byteLength];
         };
         const jsonString = JSON.stringify(gltf);
         const jsonBuffer = new Uint8Array(jsonString.length);
         asciiWrite(jsonBuffer, jsonString);
 
-        const [ jsonChunk, jsonChunkLength ] = createChunk(0x4E4F534A, [jsonBuffer.buffer], jsonBuffer.length, 0x20);
-        const [ binaryChunk, binaryChunkLength ] = createChunk(0x004E4942, this.binaryBuffer, binaryBufferLength, 0x00);
+        const [jsonChunk, jsonChunkLength] = createChunk(JSON_CHUNK_TYPE, [jsonBuffer.buffer], jsonBuffer.length, JSON_PAD_CHAR);
+        const [binaryChunk, binaryChunkLength] = createChunk(BIN_CHUNK_TYPE, this.binaryBuffer, binaryBufferLength, BIN_PAD_CHAR);
 
         const glbBufferLength = 12 + jsonChunkLength + binaryChunkLength;
         const header = new ArrayBuffer(12);
         const headerDataView = new DataView(header);
-        headerDataView.setUint32(0, 0x46546C67, true); // magic number "glTF"
+        headerDataView.setUint32(0, GLTF_MAGIC_BYTE, true); // magic number "glTF"
         headerDataView.setUint32(4, 2, true); // version
         headerDataView.setUint32(8, glbBufferLength, true); // length
         const glbBuffer = [header, ...jsonChunk, ...binaryChunk];
@@ -334,10 +328,10 @@ export class GlbExporter extends MeshExporter<GlbData> {
     }
 
     async getBlob(ctx: RuntimeContext) {
-        return new Blob([this.getData().glb], { type: 'model/gltf-binary' });
+        return new Blob([(await this.getData()).glb], { type: 'model/gltf-binary' });
     }
 
-    constructor(private style: Style, boundingBox: Box3D) {
+    constructor(boundingBox: Box3D) {
         super();
         const tmpV = Vec3();
         Vec3.add(tmpV, boundingBox.min, boundingBox.max);

src/extensions/geo-export/mesh-exporter.ts

@@ -2,8 +2,10 @@
  * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Sukolsak Sakshuwong <sukolsak@stanford.edu>
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
+import { sort, arraySwap } from '../../mol-data/util';
 import { GraphicsRenderObject } from '../../mol-gl/render-object';
 import { MeshValues } from '../../mol-gl/renderable/mesh';
 import { LinesValues } from '../../mol-gl/renderable/lines';
@@ -22,8 +24,10 @@ import { addCylinder } from '../../mol-geo/geometry/mesh/builder/cylinder';
 import { sizeDataFactor } from '../../mol-geo/geometry/size-data';
 import { Vec3 } from '../../mol-math/linear-algebra';
 import { RuntimeContext } from '../../mol-task';
+import { Color } from '../../mol-util/color/color';
 import { decodeFloatRGB } from '../../mol-util/float-packing';
 import { RenderObjectExporter, RenderObjectExportData } from './render-object-exporter';
+import { readAlphaTexture, readTexture } from '../../mol-gl/compute/util';
 
 const GeoExportName = 'geo-export';
 
@@ -46,6 +50,14 @@ export interface AddMeshInput {
     ctx: RuntimeContext
 }
 
+export type MeshGeoData = {
+    values: BaseValues,
+    groups: Float32Array | Uint8Array,
+    vertexCount: number,
+    instanceIndex: number,
+    isGeoTexture: boolean
+}
+
 export abstract class MeshExporter<D extends RenderObjectExportData> implements RenderObjectExporter<D> {
     abstract readonly fileExtension: string;
 
@@ -88,29 +100,110 @@ export abstract class MeshExporter<D extends RenderObjectExportData> implements
         return decodeFloatRGB(r, g, b);
     }
 
-    protected static getInterpolatedColors(vertices: Float32Array, vertexCount: number, values: BaseValues, stride: number, colorType: 'volume' | 'volumeInstance', webgl: WebGLContext) {
+    protected static getInterpolatedColors(webgl: WebGLContext, input: { vertices: Float32Array, vertexCount: number, values: BaseValues, stride: 3 | 4, colorType: 'volume' | 'volumeInstance' }) {
+        const { values, vertexCount, vertices, colorType, stride } = input;
         const colorGridTransform = values.uColorGridTransform.ref.value;
         const colorGridDim = values.uColorGridDim.ref.value;
         const colorTexDim = values.uColorTexDim.ref.value;
         const aTransform = values.aTransform.ref.value;
         const instanceCount = values.uInstanceCount.ref.value;
 
-        if (!webgl.namedFramebuffers[GeoExportName]) {
-            webgl.namedFramebuffers[GeoExportName] = webgl.resources.framebuffer();
-        }
-        const framebuffer = webgl.namedFramebuffers[GeoExportName];
-
-        const [ width, height ] = colorTexDim;
-        const colorGrid = new Uint8Array(width * height * 4);
-
-        framebuffer.bind();
-        values.tColorGrid.ref.value.attachFramebuffer(framebuffer, 0);
-        webgl.readPixels(0, 0, width, height, colorGrid);
-
-        const interpolated = getTrilinearlyInterpolated({ vertexCount, instanceCount, transformBuffer: aTransform, positionBuffer: vertices, colorType, grid: colorGrid, gridDim: colorGridDim, gridTexDim: colorTexDim, gridTransform: colorGridTransform, vertexStride: stride, colorStride: 4 });
+        const colorGrid = readTexture(webgl, values.tColorGrid.ref.value).array;
+        const interpolated = getTrilinearlyInterpolated({ vertexCount, instanceCount, transformBuffer: aTransform, positionBuffer: vertices, colorType, grid: colorGrid, gridDim: colorGridDim, gridTexDim: colorTexDim, gridTransform: colorGridTransform, vertexStride: stride, colorStride: 4, outputStride: 3 });
         return interpolated.array;
     }
 
+    protected static getInterpolatedOverpaint(webgl: WebGLContext, input: { vertices: Float32Array, vertexCount: number, values: BaseValues, stride: 3 | 4, colorType: 'volumeInstance' }) {
+        const { values, vertexCount, vertices, colorType, stride } = input;
+        const overpaintGridTransform = values.uOverpaintGridTransform.ref.value;
+        const overpaintGridDim = values.uOverpaintGridDim.ref.value;
+        const overpaintTexDim = values.uOverpaintTexDim.ref.value;
+        const aTransform = values.aTransform.ref.value;
+        const instanceCount = values.uInstanceCount.ref.value;
+
+        const overpaintGrid = readTexture(webgl, values.tOverpaintGrid.ref.value).array;
+        const interpolated = getTrilinearlyInterpolated({ vertexCount, instanceCount, transformBuffer: aTransform, positionBuffer: vertices, colorType, grid: overpaintGrid, gridDim: overpaintGridDim, gridTexDim: overpaintTexDim, gridTransform: overpaintGridTransform, vertexStride: stride, colorStride: 4, outputStride: 4 });
+        return interpolated.array;
+    }
+
+    protected static getInterpolatedTransparency(webgl: WebGLContext, input: { vertices: Float32Array, vertexCount: number, values: BaseValues, stride: 3 | 4, colorType: 'volumeInstance' }) {
+        const { values, vertexCount, vertices, colorType, stride } = input;
+        const transparencyGridTransform = values.uTransparencyGridTransform.ref.value;
+        const transparencyGridDim = values.uTransparencyGridDim.ref.value;
+        const transparencyTexDim = values.uTransparencyTexDim.ref.value;
+        const aTransform = values.aTransform.ref.value;
+        const instanceCount = values.uInstanceCount.ref.value;
+
+        const transparencyGrid = readAlphaTexture(webgl, values.tTransparencyGrid.ref.value).array;
+        const interpolated = getTrilinearlyInterpolated({ vertexCount, instanceCount, transformBuffer: aTransform, positionBuffer: vertices, colorType, grid: transparencyGrid, gridDim: transparencyGridDim, gridTexDim: transparencyTexDim, gridTransform: transparencyGridTransform, vertexStride: stride, colorStride: 4, outputStride: 1, itemOffset: 3 });
+
+        return interpolated.array;
+    }
+
+    protected static quantizeColors(colorArray: Uint8Array, vertexCount: number) {
+        if (vertexCount <= 1024) return;
+        const rgb = Vec3();
+        const min = Vec3();
+        const max = Vec3();
+        const sum = Vec3();
+        const colorMap = new Map<Color, Color>();
+        const colorComparers = [
+            (colors: Color[], i: number, j: number) => (Color.toVec3(rgb, colors[i])[0] - Color.toVec3(rgb, colors[j])[0]),
+            (colors: Color[], i: number, j: number) => (Color.toVec3(rgb, colors[i])[1] - Color.toVec3(rgb, colors[j])[1]),
+            (colors: Color[], i: number, j: number) => (Color.toVec3(rgb, colors[i])[2] - Color.toVec3(rgb, colors[j])[2]),
+        ];
+
+        const medianCut = (colors: Color[], l: number, r: number, depth: number) => {
+            if (l > r) return;
+            if (l === r || depth >= 10) {
+                // Find the average color.
+                Vec3.set(sum, 0, 0, 0);
+                for (let i = l; i <= r; ++i) {
+                    Color.toVec3(rgb, colors[i]);
+                    Vec3.add(sum, sum, rgb);
+                }
+                Vec3.round(rgb, Vec3.scale(rgb, sum, 1 / (r - l + 1)));
+                const averageColor = Color.fromArray(rgb, 0);
+                for (let i = l; i <= r; ++i) colorMap.set(colors[i], averageColor);
+                return;
+            }
+
+            // Find the color channel with the greatest range.
+            Vec3.set(min, 255, 255, 255);
+            Vec3.set(max, 0, 0, 0);
+            for (let i = l; i <= r; ++i) {
+                Color.toVec3(rgb, colors[i]);
+                for (let j = 0; j < 3; ++j) {
+                    Vec3.min(min, min, rgb);
+                    Vec3.max(max, max, rgb);
+                }
+            }
+            let k = 0;
+            if (max[1] - min[1] > max[k] - min[k]) k = 1;
+            if (max[2] - min[2] > max[k] - min[k]) k = 2;
+
+            sort(colors, l, r + 1, colorComparers[k], arraySwap);
+
+            const m = (l + r) >> 1;
+            medianCut(colors, l, m, depth + 1);
+            medianCut(colors, m + 1, r, depth + 1);
+        };
+
+        // Create an array of unique colors and use the median cut algorithm.
+        const colorSet = new Set<Color>();
+        for (let i = 0; i < vertexCount; ++i) {
+            colorSet.add(Color.fromArray(colorArray, i * 3));
+        }
+        const colors = Array.from(colorSet);
+        medianCut(colors, 0, colors.length - 1, 0);
+
+        // Map actual colors to quantized colors.
+        for (let i = 0; i < vertexCount; ++i) {
+            const color = colorMap.get(Color.fromArray(colorArray, i * 3));
+            Color.toArray(color!, colorArray, i * 3);
+        }
+    }
+
     protected static getInstance(input: AddMeshInput, instanceIndex: number) {
         const { mesh, meshes } = input;
         if (mesh !== undefined) {
@@ -128,6 +221,114 @@ export abstract class MeshExporter<D extends RenderObjectExportData> implements
         }
     }
 
+    protected static getColor(vertexIndex: number, geoData: MeshGeoData, interpolatedColors?: Uint8Array, interpolatedOverpaint?: Uint8Array): Color {
+        const { values, instanceIndex, isGeoTexture, groups, vertexCount } = geoData;
+        const groupCount = values.uGroupCount.ref.value;
+        const colorType = values.dColorType.ref.value;
+        const uColor = values.uColor.ref.value;
+        const tColor = values.tColor.ref.value.array;
+        const overpaintType = values.dOverpaintType.ref.value;
+        const dOverpaint = values.dOverpaint.ref.value;
+        const tOverpaint = values.tOverpaint.ref.value.array;
+
+        let color: Color;
+        switch (colorType) {
+            case 'uniform':
+                color = Color.fromNormalizedArray(uColor, 0);
+                break;
+            case 'instance':
+                color = Color.fromArray(tColor, instanceIndex * 3);
+                break;
+            case 'group': {
+                const group = isGeoTexture ? MeshExporter.getGroup(groups, vertexIndex) : groups[vertexIndex];
+                color = Color.fromArray(tColor, group * 3);
+                break;
+            }
+            case 'groupInstance': {
+                const group = isGeoTexture ? MeshExporter.getGroup(groups, vertexIndex) : groups[vertexIndex];
+                color = Color.fromArray(tColor, (instanceIndex * groupCount + group) * 3);
+                break;
+            }
+            case 'vertex':
+                color = Color.fromArray(tColor, vertexIndex * 3);
+                break;
+            case 'vertexInstance':
+                color = Color.fromArray(tColor, (instanceIndex * vertexCount + vertexIndex) * 3);
+                break;
+            case 'volume':
+                color = Color.fromArray(interpolatedColors!, vertexIndex * 3);
+                break;
+            case 'volumeInstance':
+                color = Color.fromArray(interpolatedColors!, (instanceIndex * vertexCount + vertexIndex) * 3);
+                break;
+            default: throw new Error('Unsupported color type.');
+        }
+
+        if (dOverpaint) {
+            let overpaintColor: Color;
+            let overpaintAlpha: number;
+            switch (overpaintType) {
+                case 'groupInstance': {
+                    const group = isGeoTexture ? MeshExporter.getGroup(groups, vertexIndex) : groups[vertexIndex];
+                    const idx = (instanceIndex * groupCount + group) * 4;
+                    overpaintColor = Color.fromArray(tOverpaint, idx);
+                    overpaintAlpha = tOverpaint[idx + 3] / 255;
+                    break;
+                }
+                case 'vertexInstance': {
+                    const idx = (instanceIndex * vertexCount + vertexIndex) * 4;
+                    overpaintColor = Color.fromArray(tOverpaint, idx);
+                    overpaintAlpha = tOverpaint[idx + 3] / 255;
+                    break;
+                }
+                case 'volumeInstance': {
+                    const idx = (instanceIndex * vertexCount + vertexIndex) * 4;
+                    overpaintColor = Color.fromArray(interpolatedOverpaint!, idx);
+                    overpaintAlpha = interpolatedOverpaint![idx + 3] / 255;
+                    break;
+                }
+                default: throw new Error('Unsupported overpaint type.');
+            }
+            // interpolate twice to avoid darkening due to empty overpaint
+            overpaintColor = Color.interpolate(color, overpaintColor, overpaintAlpha);
+            color = Color.interpolate(color, overpaintColor, overpaintAlpha);
+        }
+
+        return color;
+    }
+
+    protected static getTransparency(vertexIndex: number, geoData: MeshGeoData, interpolatedTransparency?: Uint8Array): number {
+        const { values, instanceIndex, isGeoTexture, groups, vertexCount } = geoData;
+        const groupCount = values.uGroupCount.ref.value;
+        const dTransparency = values.dTransparency.ref.value;
+        const tTransparency = values.tTransparency.ref.value.array;
+        const transparencyType = values.dTransparencyType.ref.value;
+
+        let transparency: number = 0;
+        if (dTransparency) {
+            switch (transparencyType) {
+                case 'groupInstance': {
+                    const group = isGeoTexture ? MeshExporter.getGroup(groups, vertexIndex) : groups[vertexIndex];
+                    const idx = (instanceIndex * groupCount + group);
+                    transparency = tTransparency[idx] / 255;
+                    break;
+                }
+                case 'vertexInstance': {
+                    const idx = (instanceIndex * vertexCount + vertexIndex);
+                    transparency = tTransparency[idx] / 255;
+                    break;
+                }
+                case 'volumeInstance': {
+                    const idx = (instanceIndex * vertexCount + vertexIndex);
+                    transparency = interpolatedTransparency![idx] / 255;
+                    break;
+                }
+                default: throw new Error('Unsupported transparency type.');
+            }
+        }
+        return transparency;
+    }
+
     protected abstract addMeshWithColors(input: AddMeshInput): void;
 
     private async addMesh(values: MeshValues, webgl: WebGLContext, ctx: RuntimeContext) {
@@ -240,7 +441,7 @@ export abstract class MeshExporter<D extends RenderObjectExportData> implements
         }
         const framebuffer = webgl.namedFramebuffers[GeoExportName];
 
-        const [ width, height ] = values.uGeoTexDim.ref.value;
+        const [width, height] = values.uGeoTexDim.ref.value;
         const vertices = new Float32Array(width * height * 4);
         const normals = new Float32Array(width * height * 4);
         const groups = webgl.isWebGL2 ? new Uint8Array(width * height * 4) : new Float32Array(width * height * 4);
@@ -278,7 +479,7 @@ export abstract class MeshExporter<D extends RenderObjectExportData> implements
         }
     }
 
-    abstract getData(): D;
+    abstract getData(ctx: RuntimeContext): Promise<D>;
 
     abstract getBlob(ctx: RuntimeContext): Promise<Blob>;
 }

src/extensions/geo-export/obj-exporter.ts

@@ -2,9 +2,9 @@
  * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Sukolsak Sakshuwong <sukolsak@stanford.edu>
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
-import { sort, arraySwap } from '../../mol-data/util';
 import { asciiWrite } from '../../mol-io/common/ascii';
 import { Box3D } from '../../mol-math/geometry';
 import { Vec3, Mat3, Mat4 } from '../../mol-math/linear-algebra';
@@ -48,7 +48,7 @@ export class ObjExporter extends MeshExporter<ObjData> {
         StringBuilder.newline(this.obj);
         if (!this.materialSet.has(material)) {
             this.materialSet.add(material);
-            const [r, g, b] = Color.toRgbNormalized(color);
+            const [r, g, b] = Color.toRgbNormalized(color).map(v => Math.round(v * 1000) / 1000);
             const mtl = this.mtl;
             StringBuilder.writeSafe(mtl, `newmtl ${material}\n`);
             StringBuilder.writeSafe(mtl, 'illum 2\n'); // illumination model
@@ -69,70 +69,6 @@ export class ObjExporter extends MeshExporter<ObjData> {
         }
     }
 
-    private static quantizeColors(colorArray: Uint8Array, vertexCount: number) {
-        if (vertexCount <= 1024) return;
-        const rgb = Vec3();
-        const min = Vec3();
-        const max = Vec3();
-        const sum = Vec3();
-        const colorMap = new Map<Color, Color>();
-        const colorComparers = [
-            (colors: Color[], i: number, j: number) => (Color.toVec3(rgb, colors[i])[0] - Color.toVec3(rgb, colors[j])[0]),
-            (colors: Color[], i: number, j: number) => (Color.toVec3(rgb, colors[i])[1] - Color.toVec3(rgb, colors[j])[1]),
-            (colors: Color[], i: number, j: number) => (Color.toVec3(rgb, colors[i])[2] - Color.toVec3(rgb, colors[j])[2]),
-        ];
-
-        const medianCut = (colors: Color[], l: number, r: number, depth: number) => {
-            if (l > r) return;
-            if (l === r || depth >= 10) {
-                // Find the average color.
-                Vec3.set(sum, 0, 0, 0);
-                for (let i = l; i <= r; ++i) {
-                    Color.toVec3(rgb, colors[i]);
-                    Vec3.add(sum, sum, rgb);
-                }
-                Vec3.round(rgb, Vec3.scale(rgb, sum, 1 / (r - l + 1)));
-                const averageColor = Color.fromArray(rgb, 0);
-                for (let i = l; i <= r; ++i) colorMap.set(colors[i], averageColor);
-                return;
-            }
-
-            // Find the color channel with the greatest range.
-            Vec3.set(min, 255, 255, 255);
-            Vec3.set(max, 0, 0, 0);
-            for (let i = l; i <= r; ++i) {
-                Color.toVec3(rgb, colors[i]);
-                for (let j = 0; j < 3; ++j) {
-                    Vec3.min(min, min, rgb);
-                    Vec3.max(max, max, rgb);
-                }
-            }
-            let k = 0;
-            if (max[1] - min[1] > max[k] - min[k]) k = 1;
-            if (max[2] - min[2] > max[k] - min[k]) k = 2;
-
-            sort(colors, l, r + 1, colorComparers[k], arraySwap);
-
-            const m = (l + r) >> 1;
-            medianCut(colors, l, m, depth + 1);
-            medianCut(colors, m + 1, r, depth + 1);
-        };
-
-        // Create an array of unique colors and use the median cut algorithm.
-        const colorSet = new Set<Color>();
-        for (let i = 0; i < vertexCount; ++i) {
-            colorSet.add(Color.fromArray(colorArray, i * 3));
-        }
-        const colors = Array.from(colorSet);
-        medianCut(colors, 0, colors.length - 1, 0);
-
-        // Map actual colors to quantized colors.
-        for (let i = 0; i < vertexCount; ++i) {
-            const color = colorMap.get(Color.fromArray(colorArray, i * 3));
-            Color.toArray(color!, colorArray, i * 3);
-        }
-    }
-
     protected async addMeshWithColors(input: AddMeshInput) {
         const { mesh, values, isGeoTexture, webgl, ctx } = input;
 
@@ -142,19 +78,27 @@ export class ObjExporter extends MeshExporter<ObjData> {
         const tmpV = Vec3();
         const stride = isGeoTexture ? 4 : 3;
 
-        const groupCount = values.uGroupCount.ref.value;
         const colorType = values.dColorType.ref.value;
-        const tColor = values.tColor.ref.value.array;
+        const overpaintType = values.dOverpaintType.ref.value;
+        const transparencyType = values.dTransparencyType.ref.value;
         const uAlpha = values.uAlpha.ref.value;
-        const dTransparency = values.dTransparency.ref.value;
-        const tTransparency = values.tTransparency.ref.value;
         const aTransform = values.aTransform.ref.value;
         const instanceCount = values.uInstanceCount.ref.value;
 
-        let interpolatedColors: Uint8Array;
+        let interpolatedColors: Uint8Array | undefined;
         if (colorType === 'volume' || colorType === 'volumeInstance') {
-            interpolatedColors = ObjExporter.getInterpolatedColors(mesh!.vertices, mesh!.vertexCount, values, stride, colorType, webgl!);
-            ObjExporter.quantizeColors(interpolatedColors, mesh!.vertexCount);
+            interpolatedColors = ObjExporter.getInterpolatedColors(webgl!, { vertices: mesh!.vertices, vertexCount: mesh!.vertexCount, values, stride, colorType });
+        }
+
+        let interpolatedOverpaint: Uint8Array | undefined;
+        if (overpaintType === 'volumeInstance') {
+            interpolatedOverpaint = ObjExporter.getInterpolatedOverpaint(webgl!, { vertices: mesh!.vertices, vertexCount: mesh!.vertexCount, values, stride, colorType: overpaintType });
+        }
+
+        let interpolatedTransparency: Uint8Array | undefined;
+        if (transparencyType === 'volumeInstance') {
+            const stride = isGeoTexture ? 4 : 3;
+            interpolatedTransparency = ObjExporter.getInterpolatedTransparency(webgl!, { vertices: mesh!.vertices, vertexCount: mesh!.vertexCount, values, stride, colorType: transparencyType });
         }
 
         await ctx.update({ isIndeterminate: false, current: 0, max: instanceCount });
@@ -192,47 +136,23 @@ export class ObjExporter extends MeshExporter<ObjData> {
                 StringBuilder.newline(obj);
             }
 
+            const geoData = { values, groups, vertexCount, instanceIndex, isGeoTexture };
+
+            // color
+            const quantizedColors = new Uint8Array(drawCount * 3);
+            for (let i = 0; i < drawCount; i += 3) {
+                const v = isGeoTexture ? i : indices![i];
+                const color = ObjExporter.getColor(v, geoData, interpolatedColors, interpolatedOverpaint);
+                Color.toArray(color, quantizedColors, i);
+            }
+            ObjExporter.quantizeColors(quantizedColors, vertexCount);
+
             // face
             for (let i = 0; i < drawCount; i += 3) {
-                let color: Color;
-                switch (colorType) {
-                    case 'uniform':
-                        color = Color.fromNormalizedArray(values.uColor.ref.value, 0);
-                        break;
-                    case 'instance':
-                        color = Color.fromArray(tColor, instanceIndex * 3);
-                        break;
-                    case 'group': {
-                        const group = isGeoTexture ? ObjExporter.getGroup(groups, i) : groups[indices![i]];
-                        color = Color.fromArray(tColor, group * 3);
-                        break;
-                    }
-                    case 'groupInstance': {
-                        const group = isGeoTexture ? ObjExporter.getGroup(groups, i) : groups[indices![i]];
-                        color = Color.fromArray(tColor, (instanceIndex * groupCount + group) * 3);
-                        break;
-                    }
-                    case 'vertex':
-                        color = Color.fromArray(tColor, indices![i] * 3);
-                        break;
-                    case 'vertexInstance':
-                        color = Color.fromArray(tColor, (instanceIndex * vertexCount + indices![i]) * 3);
-                        break;
-                    case 'volume':
-                        color = Color.fromArray(interpolatedColors!, (isGeoTexture ? i : indices![i]) * 3);
-                        break;
-                    case 'volumeInstance':
-                        color = Color.fromArray(interpolatedColors!, (instanceIndex * vertexCount + (isGeoTexture ? i : indices![i])) * 3);
-                        break;
-                    default: throw new Error('Unsupported color type.');
-                }
+                const color = Color.fromArray(quantizedColors, i);
 
-                let alpha = uAlpha;
-                if (dTransparency) {
-                    const group = isGeoTexture ? ObjExporter.getGroup(groups, i) : groups[indices![i]];
-                    const transparency = tTransparency.array[instanceIndex * groupCount + group] / 255;
-                    alpha *= 1 - transparency;
-                }
+                const transparency = ObjExporter.getTransparency(i, geoData, interpolatedTransparency);
+                const alpha = Math.round(uAlpha * (1 - transparency) * 10) / 10; // quantized
 
                 this.updateMaterial(color, alpha);
 
@@ -256,7 +176,7 @@ export class ObjExporter extends MeshExporter<ObjData> {
         }
     }
 
-    getData() {
+    async getData() {
         return {
             obj: StringBuilder.getString(this.obj),
             mtl: StringBuilder.getString(this.mtl)
@@ -264,7 +184,7 @@ export class ObjExporter extends MeshExporter<ObjData> {
     }
 
     async getBlob(ctx: RuntimeContext) {
-        const { obj, mtl } = this.getData();
+        const { obj, mtl } = await this.getData();
         const objData = new Uint8Array(obj.length);
         asciiWrite(objData, obj);
         const mtlData = new Uint8Array(mtl.length);

src/extensions/geo-export/render-object-exporter.ts

@@ -9,12 +9,12 @@ import { WebGLContext } from '../../mol-gl/webgl/context';
 import { RuntimeContext } from '../../mol-task';
 
 export type RenderObjectExportData = {
-    [k: string]: string | Uint8Array | undefined
+    [k: string]: string | Uint8Array | ArrayBuffer | undefined
 }
 
 export interface RenderObjectExporter<D extends RenderObjectExportData> {
     readonly fileExtension: string
     add(renderObject: GraphicsRenderObject, webgl: WebGLContext, ctx: RuntimeContext): Promise<void> | undefined
-    getData(): D
+    getData(ctx: RuntimeContext): Promise<D>
     getBlob(ctx: RuntimeContext): Promise<Blob>
 }

src/extensions/geo-export/stl-exporter.ts

@@ -89,7 +89,7 @@ export class StlExporter extends MeshExporter<StlData> {
         }
     }
 
-    getData() {
+    async getData() {
         const stl = new Uint8Array(84 + 50 * this.triangleCount);
 
         asciiWrite(stl, `Exported from Mol* ${PLUGIN_VERSION}`);
@@ -106,7 +106,7 @@ export class StlExporter extends MeshExporter<StlData> {
     }
 
     async getBlob(ctx: RuntimeContext) {
-        return new Blob([this.getData().stl], { type: 'model/stl' });
+        return new Blob([(await this.getData()).stl], { type: 'model/stl' });
     }
 
     constructor(boundingBox: Box3D) {

src/extensions/geo-export/ui.tsx

@@ -7,7 +7,7 @@
 import { merge } from 'rxjs';
 import { CollapsableControls, CollapsableState } from '../../mol-plugin-ui/base';
 import { Button } from '../../mol-plugin-ui/controls/common';
-import { GetAppSvg, CubeSendSvg } from '../../mol-plugin-ui/controls/icons';
+import { GetAppSvg, CubeScanSvg, CubeSendSvg } from '../../mol-plugin-ui/controls/icons';
 import { ParameterControls } from '../../mol-plugin-ui/controls/parameters';
 import { download } from '../../mol-util/download';
 import { GeometryParams, GeometryControls } from './controls';
@@ -18,6 +18,7 @@ interface State {
 
 export class GeometryExporterUI extends CollapsableControls<{}, State> {
     private _controls: GeometryControls | undefined;
+    private isARSupported: boolean | undefined;
 
     get controls() {
         return this._controls || (this._controls = new GeometryControls(this.plugin));
@@ -32,6 +33,9 @@ export class GeometryExporterUI extends CollapsableControls<{}, State> {
     }
 
     protected renderControls(): JSX.Element {
+        if (this.isARSupported === undefined) {
+            this.isARSupported = !!document.createElement('a').relList?.supports?.('ar');
+        }
         const ctrl = this.controls;
         return <>
             <ParameterControls
@@ -45,6 +49,13 @@ export class GeometryExporterUI extends CollapsableControls<{}, State> {
                 disabled={this.state.busy || !this.plugin.canvas3d?.reprCount.value}>
                 Save
             </Button>
+            {this.isARSupported && ctrl.behaviors.params.value.format === 'usdz' &&
+                <Button icon={CubeScanSvg}
+                    onClick={this.viewInAR} style={{ marginTop: 1 }}
+                    disabled={this.state.busy || !this.plugin.canvas3d?.reprCount.value}>
+                    View in AR
+                </Button>
+            }
         </>;
     }
 
@@ -68,11 +79,30 @@ export class GeometryExporterUI extends CollapsableControls<{}, State> {
         try {
             this.setState({ busy: true });
             const data = await this.controls.exportGeometry();
-            this.setState({ busy: false });
-
             download(data.blob, data.filename);
-        } catch {
+        } catch (e) {
+            console.error(e);
+        } finally {
             this.setState({ busy: false });
         }
-    }
+    };
+
+    viewInAR = async () => {
+        try {
+            this.setState({ busy: true });
+            const data = await this.controls.exportGeometry();
+            const a = document.createElement('a');
+            a.rel = 'ar';
+            a.href = URL.createObjectURL(data.blob);
+            // For in-place viewing of USDZ on iOS, the link must contain a single child that is either an img or picture.
+            // https://webkit.org/blog/8421/viewing-augmented-reality-assets-in-safari-for-ios/
+            a.appendChild(document.createElement('img'));
+            setTimeout(() => URL.revokeObjectURL(a.href), 4E4); // 40s
+            setTimeout(() => a.dispatchEvent(new MouseEvent('click')));
+        } catch (e) {
+            console.error(e);
+        } finally {
+            this.setState({ busy: false });
+        }
+    };
 }

src/extensions/geo-export/usdz-exporter.ts

@@ -0,0 +1,247 @@
+/**
+ * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Sukolsak Sakshuwong <sukolsak@stanford.edu>
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { asciiWrite } from '../../mol-io/common/ascii';
+import { Box3D } from '../../mol-math/geometry';
+import { Vec3, Mat3, Mat4 } from '../../mol-math/linear-algebra';
+import { PLUGIN_VERSION } from '../../mol-plugin/version';
+import { RuntimeContext } from '../../mol-task';
+import { StringBuilder } from '../../mol-util';
+import { Color } from '../../mol-util/color/color';
+import { zip } from '../../mol-util/zip/zip';
+import { MeshExporter, AddMeshInput } from './mesh-exporter';
+
+// avoiding namespace lookup improved performance in Chrome (Aug 2020)
+const v3fromArray = Vec3.fromArray;
+const v3transformMat4 = Vec3.transformMat4;
+const v3transformMat3 = Vec3.transformMat3;
+const mat3directionTransform = Mat3.directionTransform;
+
+// https://graphics.pixar.com/usd/docs/index.html
+
+export type UsdzData = {
+    usdz: ArrayBuffer
+}
+
+export class UsdzExporter extends MeshExporter<UsdzData> {
+    readonly fileExtension = 'usdz';
+    private meshes: string[] = [];
+    private materials: string[] = [];
+    private materialMap = new Map<string, number>();
+    private centerTransform: Mat4;
+
+    private addMaterial(color: Color, alpha: number, metalness: number, roughness: number): number {
+        const hash = `${color}|${alpha}|${metalness}|${roughness}`;
+        if (this.materialMap.has(hash)) return this.materialMap.get(hash)!;
+
+        const materialKey = this.materialMap.size;
+        this.materialMap.set(hash, materialKey);
+
+        const [r, g, b] = Color.toRgbNormalized(color).map(v => Math.round(v * 1000) / 1000);
+        this.materials.push(`
+def Material "material${materialKey}"
+{
+    token outputs:surface.connect = </material${materialKey}/shader.outputs:surface>
+    def Shader "shader"
+    {
+        uniform token info:id = "UsdPreviewSurface"
+        color3f inputs:diffuseColor = (${r},${g},${b})
+        float inputs:opacity = ${alpha}
+        float inputs:metallic = ${metalness}
+        float inputs:roughness = ${roughness}
+        token outputs:surface
+    }
+}
+`);
+        return materialKey;
+    }
+
+    protected async addMeshWithColors(input: AddMeshInput) {
+        const { mesh, values, isGeoTexture, webgl, ctx } = input;
+
+        const t = Mat4();
+        const n = Mat3();
+        const tmpV = Vec3();
+        const stride = isGeoTexture ? 4 : 3;
+
+        const colorType = values.dColorType.ref.value;
+        const overpaintType = values.dOverpaintType.ref.value;
+        const transparencyType = values.dTransparencyType.ref.value;
+        const uAlpha = values.uAlpha.ref.value;
+        const aTransform = values.aTransform.ref.value;
+        const instanceCount = values.uInstanceCount.ref.value;
+        const metalness = values.uMetalness.ref.value;
+        const roughness = values.uRoughness.ref.value;
+
+        let interpolatedColors: Uint8Array | undefined;
+        if (colorType === 'volume' || colorType === 'volumeInstance') {
+            interpolatedColors = UsdzExporter.getInterpolatedColors(webgl!, { vertices: mesh!.vertices, vertexCount: mesh!.vertexCount, values, stride, colorType });
+        }
+
+        let interpolatedOverpaint: Uint8Array | undefined;
+        if (overpaintType === 'volumeInstance') {
+            const stride = isGeoTexture ? 4 : 3;
+            interpolatedOverpaint = UsdzExporter.getInterpolatedOverpaint(webgl!, { vertices: mesh!.vertices, vertexCount: mesh!.vertexCount, values, stride, colorType: overpaintType });
+        }
+
+        let interpolatedTransparency: Uint8Array | undefined;
+        if (transparencyType === 'volumeInstance') {
+            const stride = isGeoTexture ? 4 : 3;
+            interpolatedTransparency = UsdzExporter.getInterpolatedTransparency(webgl!, { vertices: mesh!.vertices, vertexCount: mesh!.vertexCount, values, stride, colorType: transparencyType });
+        }
+
+        await ctx.update({ isIndeterminate: false, current: 0, max: instanceCount });
+
+        for (let instanceIndex = 0; instanceIndex < instanceCount; ++instanceIndex) {
+            if (ctx.shouldUpdate) await ctx.update({ current: instanceIndex + 1 });
+
+            const { vertices, normals, indices, groups, vertexCount, drawCount } = UsdzExporter.getInstance(input, instanceIndex);
+
+            Mat4.fromArray(t, aTransform, instanceIndex * 16);
+            Mat4.mul(t, this.centerTransform, t);
+            mat3directionTransform(n, t);
+
+            const vertexBuilder = StringBuilder.create();
+            const normalBuilder = StringBuilder.create();
+            const indexBuilder = StringBuilder.create();
+
+            // position
+            for (let i = 0; i < vertexCount; ++i) {
+                v3transformMat4(tmpV, v3fromArray(tmpV, vertices, i * stride), t);
+                StringBuilder.writeSafe(vertexBuilder, (i === 0) ? '(' : ',(');
+                StringBuilder.writeFloat(vertexBuilder, tmpV[0], 10000);
+                StringBuilder.writeSafe(vertexBuilder, ',');
+                StringBuilder.writeFloat(vertexBuilder, tmpV[1], 10000);
+                StringBuilder.writeSafe(vertexBuilder, ',');
+                StringBuilder.writeFloat(vertexBuilder, tmpV[2], 10000);
+                StringBuilder.writeSafe(vertexBuilder, ')');
+            }
+
+            // normal
+            for (let i = 0; i < vertexCount; ++i) {
+                v3transformMat3(tmpV, v3fromArray(tmpV, normals, i * stride), n);
+                StringBuilder.writeSafe(normalBuilder, (i === 0) ? '(' : ',(');
+                StringBuilder.writeFloat(normalBuilder, tmpV[0], 100);
+                StringBuilder.writeSafe(normalBuilder, ',');
+                StringBuilder.writeFloat(normalBuilder, tmpV[1], 100);
+                StringBuilder.writeSafe(normalBuilder, ',');
+                StringBuilder.writeFloat(normalBuilder, tmpV[2], 100);
+                StringBuilder.writeSafe(normalBuilder, ')');
+            }
+
+            const geoData = { values, groups, vertexCount, instanceIndex, isGeoTexture };
+
+            // face
+            for (let i = 0; i < drawCount; ++i) {
+                const v = isGeoTexture ? i : indices![i];
+                if (i > 0) StringBuilder.writeSafe(indexBuilder, ',');
+                StringBuilder.writeInteger(indexBuilder, v);
+            }
+
+            // color
+            const quantizedColors = new Uint8Array(drawCount * 3);
+            for (let i = 0; i < drawCount; i += 3) {
+                const v = isGeoTexture ? i : indices![i];
+                const color = UsdzExporter.getColor(v, geoData, interpolatedColors, interpolatedOverpaint);
+                Color.toArray(color, quantizedColors, i);
+            }
+            UsdzExporter.quantizeColors(quantizedColors, vertexCount);
+
+            // material
+            const faceIndicesByMaterial = new Map<number, number[]>();
+            for (let i = 0; i < drawCount; i += 3) {
+                const color = Color.fromArray(quantizedColors, i);
+
+                const transparency = UsdzExporter.getTransparency(i, geoData, interpolatedTransparency);
+                const alpha = Math.round(uAlpha * (1 - transparency) * 10) / 10; // quantized
+
+                const materialKey = this.addMaterial(color, alpha, metalness, roughness);
+                let faceIndices = faceIndicesByMaterial.get(materialKey);
+                if (faceIndices === undefined) {
+                    faceIndices = [];
+                    faceIndicesByMaterial.set(materialKey, faceIndices);
+                }
+                faceIndices.push(i / 3);
+            }
+
+            // If this mesh uses only one material, bind it to the material directly.
+            // Otherwise, use GeomSubsets to bind it to multiple materials.
+            let materialBinding: string;
+            if (faceIndicesByMaterial.size === 1) {
+                const materialKey = faceIndicesByMaterial.keys().next().value;
+                materialBinding = `rel material:binding = </material${materialKey}>`;
+            } else {
+                const geomSubsets: string[] = [];
+                faceIndicesByMaterial.forEach((faceIndices: number[], materialKey: number) => {
+                    geomSubsets.push(`
+    def GeomSubset "g${materialKey}"
+    {
+        uniform token elementType = "face"
+        uniform token familyName = "materialBind"
+        int[] indices = [${faceIndices.join(',')}]
+        rel material:binding = </material${materialKey}>
+    }
+`);
+                });
+                materialBinding = geomSubsets.join('');
+            }
+
+            this.meshes.push(`
+def Mesh "mesh${this.meshes.length}"
+{
+    int[] faceVertexCounts = [${new Array(drawCount / 3).fill(3).join(',')}]
+    int[] faceVertexIndices = [${StringBuilder.getString(indexBuilder)}]
+    point3f[] points = [${StringBuilder.getString(vertexBuilder)}]
+    normal3f[] primvars:normals = [${StringBuilder.getString(normalBuilder)}] (
+        interpolation = "vertex"
+    )
+    uniform token subdivisionScheme = "none"
+    ${materialBinding}
+}
+`);
+        }
+    }
+
+    async getData(ctx: RuntimeContext) {
+        const header = `#usda 1.0
+(
+    customLayerData = {
+        string creator = "Mol* ${PLUGIN_VERSION}"
+    }
+    metersPerUnit = 1
+)
+`;
+        const usda = [header, ...this.materials, ...this.meshes].join('');
+        const usdaData = new Uint8Array(usda.length);
+        asciiWrite(usdaData, usda);
+        const zipDataObj = {
+            ['model.usda']: usdaData
+        };
+        return {
+            usdz: await zip(ctx, zipDataObj, true)
+        };
+    }
+
+    async getBlob(ctx: RuntimeContext) {
+        const { usdz } = await this.getData(ctx);
+        return new Blob([usdz], { type: 'model/vnd.usdz+zip' });
+    }
+
+    constructor(boundingBox: Box3D, radius: number) {
+        super();
+        const t = Mat4();
+        // scale the model so that it fits within 1 meter
+        Mat4.fromUniformScaling(t, Math.min(1 / (radius * 2), 1));
+        // translate the model so that it sits on the ground plane (y = 0)
+        Mat4.translate(t, t, Vec3.create(
+            -(boundingBox.min[0] + boundingBox.max[0]) / 2,
+            -boundingBox.min[1],
+            -(boundingBox.min[2] + boundingBox.max[2]) / 2
+        ));
+        this.centerTransform = t;
+    }
+}

src/extensions/model-archive/quality-assessment/behavior.ts

@@ -0,0 +1,212 @@
+/**
+ * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { ParamDefinition as PD } from '../../../mol-util/param-definition';
+import { PluginBehavior } from '../../../mol-plugin/behavior/behavior';
+import { Loci } from '../../../mol-model/loci';
+import { DefaultQueryRuntimeTable } from '../../../mol-script/runtime/query/compiler';
+import { PLDDTConfidenceColorThemeProvider } from './color/plddt';
+import { QualityAssessment, QualityAssessmentProvider } from './prop';
+import { StructureSelectionCategory, StructureSelectionQuery } from '../../../mol-plugin-state/helpers/structure-selection-query';
+import { MolScriptBuilder as MS } from '../../../mol-script/language/builder';
+import { OrderedSet } from '../../../mol-data/int';
+import { cantorPairing } from '../../../mol-data/util';
+import { QmeanScoreColorThemeProvider } from './color/qmean';
+import { PresetStructureRepresentations, StructureRepresentationPresetProvider } from '../../../mol-plugin-state/builder/structure/representation-preset';
+import { StateObjectRef } from '../../../mol-state';
+
+export const MAQualityAssessment = PluginBehavior.create<{ autoAttach: boolean, showTooltip: boolean }>({
+    name: 'ma-quality-assessment-prop',
+    category: 'custom-props',
+    display: {
+        name: 'Quality Assessment',
+        description: 'Data included in Model Archive files.'
+    },
+    ctor: class extends PluginBehavior.Handler<{ autoAttach: boolean, showTooltip: boolean }> {
+        private provider = QualityAssessmentProvider;
+
+        private labelProvider = {
+            label: (loci: Loci): string | undefined => {
+                if (!this.params.showTooltip) return;
+                return [
+                    plddtLabel(loci),
+                    qmeanLabel(loci),
+                ].filter(l => !!l).join('</br>');
+            }
+        };
+
+        register(): void {
+            DefaultQueryRuntimeTable.addCustomProp(this.provider.descriptor);
+
+            this.ctx.customModelProperties.register(this.provider, this.params.autoAttach);
+
+            this.ctx.managers.lociLabels.addProvider(this.labelProvider);
+
+            this.ctx.representation.structure.themes.colorThemeRegistry.add(PLDDTConfidenceColorThemeProvider);
+            this.ctx.representation.structure.themes.colorThemeRegistry.add(QmeanScoreColorThemeProvider);
+
+            this.ctx.query.structure.registry.add(confidentPLDDT);
+
+            this.ctx.builders.structure.representation.registerPreset(QualityAssessmentPLDDTPreset);
+            this.ctx.builders.structure.representation.registerPreset(QualityAssessmentQmeanPreset);
+        }
+
+        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.customStructureProperties.setDefaultAutoAttach(this.provider.descriptor.name, this.params.autoAttach);
+            return updated;
+        }
+
+        unregister() {
+            DefaultQueryRuntimeTable.removeCustomProp(this.provider.descriptor);
+
+            this.ctx.customStructureProperties.unregister(this.provider.descriptor.name);
+
+            this.ctx.managers.lociLabels.removeProvider(this.labelProvider);
+
+            this.ctx.representation.structure.themes.colorThemeRegistry.remove(PLDDTConfidenceColorThemeProvider);
+            this.ctx.representation.structure.themes.colorThemeRegistry.remove(QmeanScoreColorThemeProvider);
+
+            this.ctx.query.structure.registry.remove(confidentPLDDT);
+
+            this.ctx.builders.structure.representation.unregisterPreset(QualityAssessmentPLDDTPreset);
+            this.ctx.builders.structure.representation.unregisterPreset(QualityAssessmentQmeanPreset);
+        }
+    },
+    params: () => ({
+        autoAttach: PD.Boolean(false),
+        showTooltip: PD.Boolean(true),
+    })
+});
+
+//
+
+function plddtCategory(score: number) {
+    if (score > 50 && score <= 70) return 'Low';
+    if (score > 70 && score <= 90) return 'Confident';
+    if (score > 90) return 'Very high';
+    return 'Very low';
+}
+
+function plddtLabel(loci: Loci): string | undefined {
+    return metricLabel(loci, 'pLDDT', (scoreAvg: number, countInfo: string) => `pLDDT Score ${countInfo}: ${scoreAvg.toFixed(2)} <small>(${plddtCategory(scoreAvg)})</small>`);
+}
+
+function qmeanLabel(loci: Loci): string | undefined {
+    return metricLabel(loci, 'qmean', (scoreAvg: number, countInfo: string) => `QMEAN Score ${countInfo}: ${scoreAvg.toFixed(2)}`);
+}
+
+function metricLabel(loci: Loci, name: 'qmean' | 'pLDDT', label: (scoreAvg: number, countInfo: string) => string): string | undefined {
+    if (loci.kind === 'element-loci') {
+        if (loci.elements.length === 0) return;
+
+        const seen = new Set<number>();
+        const scoreSeen = new Set<number>();
+        let scoreSum = 0;
+
+        for (const { indices, unit } of loci.elements) {
+            const metric = QualityAssessmentProvider.get(unit.model).value?.[name];
+            if (!metric) continue;
+
+            const residueIndex = unit.model.atomicHierarchy.residueAtomSegments.index;
+            const { elements } = unit;
+
+            OrderedSet.forEach(indices, idx => {
+                const eI = elements[idx];
+                const rI = residueIndex[eI];
+
+                const residueKey = cantorPairing(rI, unit.id);
+                if (!seen.has(residueKey)) {
+                    const score = metric.get(residueIndex[eI]) ?? -1;
+                    if (score !== -1) {
+                        scoreSum += score;
+                        scoreSeen.add(residueKey);
+                    }
+                    seen.add(residueKey);
+                }
+            });
+        }
+
+        if (seen.size === 0) return;
+
+        const summary: string[] = [];
+
+        if (scoreSeen.size) {
+            const countInfo = `<small>(${scoreSeen.size} ${scoreSeen.size > 1 ? 'Residues avg.' : 'Residue'})</small>`;
+            const scoreAvg = scoreSum / scoreSeen.size;
+            summary.push(label(scoreAvg, countInfo));
+        }
+
+        if (summary.length) {
+            return summary.join('</br>');
+        }
+    }
+}
+
+//
+
+const confidentPLDDT = StructureSelectionQuery('Confident pLDDT (> 70)', MS.struct.modifier.union([
+    MS.struct.modifier.wholeResidues([
+        MS.struct.modifier.union([
+            MS.struct.generator.atomGroups({
+                'chain-test': MS.core.rel.eq([MS.ammp('objectPrimitive'), 'atomistic']),
+                'residue-test': MS.core.rel.gr([QualityAssessment.symbols.pLDDT.symbol(), 70]),
+            })
+        ])
+    ])
+]), {
+    description: 'Select residues with a pLDDT > 70 (confident).',
+    category: StructureSelectionCategory.Validation,
+    ensureCustomProperties: async (ctx, structure) => {
+        for (const m of structure.models) {
+            await QualityAssessmentProvider.attach(ctx, m, void 0, true);
+        }
+    }
+});
+
+//
+
+export const QualityAssessmentPLDDTPreset = StructureRepresentationPresetProvider({
+    id: 'preset-structure-representation-ma-quality-assessment-plddt',
+    display: {
+        name: 'Quality Assessment (pLDDT)', group: 'Annotation',
+        description: 'Color structure based on pLDDT Confidence.'
+    },
+    isApplicable(a) {
+        return !!a.data.models.some(m => QualityAssessment.isApplicable(m, 'pLDDT'));
+    },
+    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 {};
+
+        const colorTheme = PLDDTConfidenceColorThemeProvider.name as any;
+        return await PresetStructureRepresentations.auto.apply(ref, { ...params, theme: { globalName: colorTheme, focus: { name: colorTheme } } }, plugin);
+    }
+});
+
+export const QualityAssessmentQmeanPreset = StructureRepresentationPresetProvider({
+    id: 'preset-structure-representation-ma-quality-assessment-qmean',
+    display: {
+        name: 'Quality Assessment (QMEAN)', group: 'Annotation',
+        description: 'Color structure based on QMEAN Score.'
+    },
+    isApplicable(a) {
+        return !!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 {};
+
+        const colorTheme = QmeanScoreColorThemeProvider.name as any;
+        return await PresetStructureRepresentations.auto.apply(ref, { ...params, theme: { globalName: colorTheme, focus: { name: colorTheme } } }, plugin);
+    }
+});

src/extensions/model-archive/quality-assessment/color/plddt.ts

@@ -0,0 +1,106 @@
+/**
+ * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Mandar Deshpande <mandar@ebi.ac.uk>
+ * @author Sebastian Bittrich <sebastian.bittrich@rcsb.org>
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { QualityAssessment, QualityAssessmentProvider } from '../prop';
+import { Location } from '../../../../mol-model/location';
+import { Bond, StructureElement, Unit } from '../../../../mol-model/structure';
+import { ColorTheme, LocationColor } from '../../../../mol-theme/color';
+import { ThemeDataContext } from '../../../../mol-theme/theme';
+import { Color } from '../../../../mol-util/color';
+import { ParamDefinition as PD } from '../../../../mol-util/param-definition';
+import { CustomProperty } from '../../../../mol-model-props/common/custom-property';
+import { TableLegend } from '../../../../mol-util/legend';
+
+const DefaultColor = Color(0xaaaaaa);
+const ConfidenceColors = {
+    'No Score': DefaultColor,
+    'Very Low': Color(0xff7d45),
+    'Low': Color(0xffdb13),
+    'Confident': Color(0x65cbf3),
+    'Very High': Color(0x0053d6)
+};
+
+const ConfidenceColorLegend = TableLegend(Object.entries(ConfidenceColors));
+
+export function getPLDDTConfidenceColorThemeParams(ctx: ThemeDataContext) {
+    return {};
+}
+export type PLDDTConfidenceColorThemeParams = ReturnType<typeof getPLDDTConfidenceColorThemeParams>
+
+export function PLDDTConfidenceColorTheme(ctx: ThemeDataContext, props: PD.Values<PLDDTConfidenceColorThemeParams>): ColorTheme<PLDDTConfidenceColorThemeParams> {
+    let color: LocationColor = () => DefaultColor;
+
+    if (ctx.structure) {
+        const l = StructureElement.Location.create(ctx.structure.root);
+
+        const getColor = (location: StructureElement.Location): Color => {
+            const { unit, element } = location;
+            if (!Unit.isAtomic(unit)) return DefaultColor;
+            const qualityAssessment = QualityAssessmentProvider.get(unit.model).value;
+            const score = qualityAssessment?.pLDDT?.get(unit.model.atomicHierarchy.residueAtomSegments.index[element]) ?? -1;
+            if (score < 0) {
+                return DefaultColor;
+            } else if (score <= 50) {
+                return Color(0xff7d45);
+            } else if (score <= 70) {
+                return Color(0xffdb13);
+            } else if (score <= 90) {
+                return Color(0x65cbf3);
+            } else {
+                return Color(0x0053d6);
+            }
+        };
+
+        color = (location: Location) => {
+            if (StructureElement.Location.is(location)) {
+                return getColor(location);
+            } else if (Bond.isLocation(location)) {
+                l.unit = location.aUnit;
+                l.element = location.aUnit.elements[location.aIndex];
+                return getColor(l);
+            }
+            return DefaultColor;
+        };
+    }
+
+    return {
+        factory: PLDDTConfidenceColorTheme,
+        granularity: 'group',
+        preferSmoothing: true,
+        color,
+        props,
+        description: 'Assigns residue colors according to the pLDDT Confidence score.',
+        legend: ConfidenceColorLegend
+    };
+}
+
+export const PLDDTConfidenceColorThemeProvider: ColorTheme.Provider<PLDDTConfidenceColorThemeParams, 'plddt-confidence'> = {
+    name: 'plddt-confidence',
+    label: 'pLDDT Confidence',
+    category: ColorTheme.Category.Validation,
+    factory: PLDDTConfidenceColorTheme,
+    getParams: getPLDDTConfidenceColorThemeParams,
+    defaultValues: PD.getDefaultValues(getPLDDTConfidenceColorThemeParams({})),
+    isApplicable: (ctx: ThemeDataContext) => !!ctx.structure?.models.some(m => QualityAssessment.isApplicable(m, 'pLDDT')),
+    ensureCustomProperties: {
+        attach: async (ctx: CustomProperty.Context, data: ThemeDataContext) => {
+            if (data.structure) {
+                for (const m of data.structure.models) {
+                    await QualityAssessmentProvider.attach(ctx, m, void 0, true);
+                }
+            }
+        },
+        detach: async (data: ThemeDataContext) => {
+            if (data.structure) {
+                for (const m of data.structure.models) {
+                    QualityAssessmentProvider.ref(m, false);
+                }
+            }
+        }
+    }
+};

src/extensions/model-archive/quality-assessment/color/qmean.ts

@@ -0,0 +1,95 @@
+/**
+ * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { QualityAssessment, QualityAssessmentProvider } from '../prop';
+import { Location } from '../../../../mol-model/location';
+import { Bond, StructureElement, Unit } from '../../../../mol-model/structure';
+import { ColorTheme, LocationColor } from '../../../../mol-theme/color';
+import { ThemeDataContext } from '../../../../mol-theme/theme';
+import { Color, ColorScale } from '../../../../mol-util/color';
+import { ParamDefinition as PD } from '../../../../mol-util/param-definition';
+import { CustomProperty } from '../../../../mol-model-props/common/custom-property';
+
+const DefaultColor = Color(0xaaaaaa);
+
+export function getQmeanScoreColorThemeParams(ctx: ThemeDataContext) {
+    return {};
+}
+export type QmeanScoreColorThemeParams = ReturnType<typeof getQmeanScoreColorThemeParams>
+
+export function QmeanScoreColorTheme(ctx: ThemeDataContext, props: PD.Values<QmeanScoreColorThemeParams>): ColorTheme<QmeanScoreColorThemeParams> {
+    let color: LocationColor = () => DefaultColor;
+
+    const scale = ColorScale.create({
+        domain: [0, 1],
+        listOrName: [
+            [Color(0xFF5000), 0.5], [Color(0x025AFD), 1.0]
+        ]
+    });
+
+    if (ctx.structure) {
+        const l = StructureElement.Location.create(ctx.structure.root);
+
+        const getColor = (location: StructureElement.Location): Color => {
+            const { unit, element } = location;
+            if (!Unit.isAtomic(unit)) return DefaultColor;
+            const qualityAssessment = QualityAssessmentProvider.get(unit.model).value;
+            const score = qualityAssessment?.qmean?.get(unit.model.atomicHierarchy.residueAtomSegments.index[element]) ?? -1;
+            if (score < 0) {
+                return DefaultColor;
+            } else {
+                return scale.color(score);
+            }
+        };
+
+        color = (location: Location) => {
+            if (StructureElement.Location.is(location)) {
+                return getColor(location);
+            } else if (Bond.isLocation(location)) {
+                l.unit = location.aUnit;
+                l.element = location.aUnit.elements[location.aIndex];
+                return getColor(l);
+            }
+            return DefaultColor;
+        };
+    }
+
+    return {
+        factory: QmeanScoreColorTheme,
+        granularity: 'group',
+        preferSmoothing: true,
+        color,
+        props,
+        description: 'Assigns residue colors according to the QMEAN score.',
+        legend: scale.legend
+    };
+}
+
+export const QmeanScoreColorThemeProvider: ColorTheme.Provider<QmeanScoreColorThemeParams, 'qmean-score'> = {
+    name: 'qmean-score',
+    label: 'QMEAN Score',
+    category: ColorTheme.Category.Validation,
+    factory: QmeanScoreColorTheme,
+    getParams: getQmeanScoreColorThemeParams,
+    defaultValues: PD.getDefaultValues(getQmeanScoreColorThemeParams({})),
+    isApplicable: (ctx: ThemeDataContext) => !!ctx.structure?.models.some(m => QualityAssessment.isApplicable(m, 'qmean')),
+    ensureCustomProperties: {
+        attach: async (ctx: CustomProperty.Context, data: ThemeDataContext) => {
+            if (data.structure) {
+                for (const m of data.structure.models) {
+                    await QualityAssessmentProvider.attach(ctx, m, void 0, true);
+                }
+            }
+        },
+        detach: async (data: ThemeDataContext) => {
+            if (data.structure) {
+                for (const m of data.structure.models) {
+                    QualityAssessmentProvider.ref(m, false);
+                }
+            }
+        }
+    }
+};

src/extensions/model-archive/quality-assessment/prop.ts

@@ -0,0 +1,131 @@
+/**
+ * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { ParamDefinition as PD } from '../../../mol-util/param-definition';
+import { Unit } from '../../../mol-model/structure';
+import { CustomProperty } from '../../../mol-model-props/common/custom-property';
+import { CustomModelProperty } from '../../../mol-model-props/common/custom-model-property';
+import { Model, ResidueIndex } from '../../../mol-model/structure/model';
+import { QuerySymbolRuntime } from '../../../mol-script/runtime/query/compiler';
+import { CustomPropSymbol } from '../../../mol-script/language/symbol';
+import { Type } from '../../../mol-script/language/type';
+import { CustomPropertyDescriptor } from '../../../mol-model/custom-property';
+import { MmcifFormat } from '../../../mol-model-formats/structure/mmcif';
+
+export { QualityAssessment };
+
+interface QualityAssessment {
+    localMetrics: Map<string, Map<ResidueIndex, number>>
+    pLDDT?: Map<ResidueIndex, number>
+    qmean?: Map<ResidueIndex, number>
+}
+
+namespace QualityAssessment {
+    const Empty = {
+        value: {
+            localMetrics: new Map()
+        }
+    };
+
+    export function isApplicable(model?: Model, localMetricName?: 'pLDDT' | 'qmean'): boolean {
+        if (!model || !MmcifFormat.is(model.sourceData)) return false;
+        const { db } = model.sourceData.data;
+        const hasLocalMetric = (
+            db.ma_qa_metric.id.isDefined &&
+            db.ma_qa_metric_local.ordinal_id.isDefined
+        );
+        if (localMetricName && hasLocalMetric) {
+            for (let i = 0, il = db.ma_qa_metric._rowCount; i < il; i++) {
+                if (db.ma_qa_metric.mode.value(i) !== 'local') continue;
+                if (localMetricName === db.ma_qa_metric.name.value(i)) return true;
+            }
+            return false;
+        } else {
+            return hasLocalMetric;
+        }
+    }
+
+    export async function obtain(ctx: CustomProperty.Context, model: Model, props: QualityAssessmentProps): Promise<CustomProperty.Data<QualityAssessment>> {
+        if (!model || !MmcifFormat.is(model.sourceData)) return Empty;
+        const { ma_qa_metric, ma_qa_metric_local } = model.sourceData.data.db;
+        const { model_id, label_asym_id, label_seq_id, metric_id, metric_value } = ma_qa_metric_local;
+        const { index } = model.atomicHierarchy;
+
+        // for simplicity we assume names in ma_qa_metric for mode 'local' are unique
+        const localMetrics = new Map<string, Map<ResidueIndex, number>>();
+        const localNames = new Map<number, string>();
+
+        for (let i = 0, il = ma_qa_metric._rowCount; i < il; i++) {
+            if (ma_qa_metric.mode.value(i) !== 'local') continue;
+
+            const name = ma_qa_metric.name.value(i);
+            if (localMetrics.has(name)) {
+                console.warn(`local ma_qa_metric with name '${name}' already added`);
+                continue;
+            }
+
+            localMetrics.set(name, new Map());
+            localNames.set(ma_qa_metric.id.value(i), name);
+        }
+
+        for (let i = 0, il = ma_qa_metric_local._rowCount; i < il; i++) {
+            if (model_id.value(i) !== model.modelNum) continue;
+
+            const labelAsymId = label_asym_id.value(i);
+            const entityIndex = index.findEntity(labelAsymId);
+            const rI = index.findResidue(model.entities.data.id.value(entityIndex), labelAsymId, label_seq_id.value(i));
+            const name = localNames.get(metric_id.value(i))!;
+            localMetrics.get(name)!.set(rI, metric_value.value(i));
+        }
+
+        return {
+            value: {
+                localMetrics,
+                pLDDT: localMetrics.get('pLDDT'),
+                qmean: localMetrics.get('qmean'),
+            }
+        };
+    }
+
+    export const symbols = {
+        pLDDT: QuerySymbolRuntime.Dynamic(CustomPropSymbol('ma', 'quality-assessment.pLDDT', Type.Num),
+            ctx => {
+                const { unit, element } = ctx.element;
+                if (!Unit.isAtomic(unit)) return -1;
+                const qualityAssessment = QualityAssessmentProvider.get(unit.model).value;
+                return qualityAssessment?.pLDDT?.get(unit.model.atomicHierarchy.residueAtomSegments.index[element]) ?? -1;
+            }
+        ),
+        qmean: QuerySymbolRuntime.Dynamic(CustomPropSymbol('ma', 'quality-assessment.qmean', Type.Num),
+            ctx => {
+                const { unit, element } = ctx.element;
+                if (!Unit.isAtomic(unit)) return -1;
+                const qualityAssessment = QualityAssessmentProvider.get(unit.model).value;
+                return qualityAssessment?.qmean?.get(unit.model.atomicHierarchy.residueAtomSegments.index[element]) ?? -1;
+            }
+        ),
+    };
+}
+
+export const QualityAssessmentParams = { };
+export type QualityAssessmentParams = typeof QualityAssessmentParams
+export type QualityAssessmentProps = PD.Values<QualityAssessmentParams>
+
+export const QualityAssessmentProvider: CustomModelProperty.Provider<QualityAssessmentParams, QualityAssessment> = CustomModelProperty.createProvider({
+    label: 'QualityAssessment',
+    descriptor: CustomPropertyDescriptor({
+        name: 'ma_quality_assessment',
+        symbols: QualityAssessment.symbols
+    }),
+    type: 'static',
+    defaultParams: QualityAssessmentParams,
+    getParams: (data: Model) => QualityAssessmentParams,
+    isApplicable: (data: Model) => QualityAssessment.isApplicable(data),
+    obtain: async (ctx: CustomProperty.Context, data: Model, props: Partial<QualityAssessmentProps>) => {
+        const p = { ...PD.getDefaultValues(QualityAssessmentParams), ...props };
+        return await QualityAssessment.obtain(ctx, data, p);
+    }
+});

src/extensions/mp4-export/controls.ts

@@ -31,7 +31,7 @@ export class Mp4Controls extends PluginComponent {
         canApply: this.ev.behavior<PluginStateAnimation.CanApply>({ canApply: false }),
         info: this.ev.behavior<Mp4AnimationInfo>({ width: 0, height: 0 }),
         params: this.ev.behavior<PD.Values<typeof Mp4AnimationParams>>(PD.getDefaultValues(Mp4AnimationParams))
-    }
+    };
 
     setCurrent(name?: string) {
         const anim = this.animations.find(a => a.name === name);
@@ -73,7 +73,7 @@ export class Mp4Controls extends PluginComponent {
                 const filename = anim.anim.display.name.toLowerCase().replace(/\s/g, '-').replace(/[^a-z0-9_\-]/g, '');
                 return { movie, filename: `${this.plugin.helpers.viewportScreenshot?.getFilename('')}_${filename}.mp4` };
             } catch (e) {
-                this.plugin.log.error('' + e);
+                this.plugin.log.error('Error during animation export');
                 throw e;
             }
         });
@@ -125,17 +125,20 @@ export class Mp4Controls extends PluginComponent {
         this.subscribe(this.plugin.canvas3d?.resized!, () => this.syncInfo());
         this.subscribe(this.plugin.helpers.viewportScreenshot?.events.previewed!, () => this.syncInfo());
 
-        this.subscribe(this.plugin.behaviors.state.isBusy, b => {
-            const anim = this.current;
-            if (!b && anim) {
-                this.behaviors.canApply.next(anim.anim.canApply?.(this.plugin) ?? { canApply: true });
-            }
-        });
+        this.subscribe(this.plugin.behaviors.state.isBusy, b => this.updateCanApply(b));
+        this.subscribe(this.plugin.managers.snapshot.events.changed, b => this.updateCanApply(b));
 
         this.sync();
         this.syncInfo();
     }
 
+    private updateCanApply(b?: any) {
+        const anim = this.current;
+        if (!b && anim) {
+            this.behaviors.canApply.next(anim.anim.canApply?.(this.plugin) ?? { canApply: true });
+        }
+    }
+
     constructor(private plugin: PluginContext) {
         super();
 

src/extensions/mp4-export/ui.tsx

@@ -108,15 +108,16 @@ export class Mp4EncoderUI extends CollapsableControls<{}, State> {
 
     save = () => {
         download(new Blob([this.state.data!.movie]), this.state.data!.filename);
-    }
+    };
 
     generate = async () => {
         try {
             this.setState({ busy: true });
             const data = await this.controls.render();
             this.setState({ busy: false, data });
-        } catch {
+        } catch (e) {
+            console.error(e);
             this.setState({ busy: false });
         }
-    }
+    };
 }

src/extensions/pdbe/preferred-assembly.ts

@@ -62,7 +62,7 @@ export namespace PDBePreferredAssembly {
         if (model.customProperties.has(Descriptor)) return true;
 
         let asmName: string | undefined = fromCifData(model);
-        if (asmName === void 0 &&  params.PDBe_apiSourceJson) {
+        if (asmName === void 0 && params.PDBe_apiSourceJson) {
             const data = await params.PDBe_apiSourceJson(model);
             if (!data) return false;
             asmName = asmNameFromJson(model, data);

src/extensions/pdbe/structure-quality-report/behavior.ts

@@ -21,7 +21,7 @@ export const PDBeStructureQualityReport = PluginBehavior.create<{ autoAttach: bo
     },
     ctor: class extends PluginBehavior.Handler<{ autoAttach: boolean, showTooltip: boolean }> {
 
-        private provider = StructureQualityReportProvider
+        private provider = StructureQualityReportProvider;
 
         private labelPDBeValidation = {
             label: (loci: Loci): string | undefined => {
@@ -42,7 +42,7 @@ export const PDBeStructureQualityReport = PluginBehavior.create<{ autoAttach: bo
                     default: return void 0;
                 }
             }
-        }
+        };
 
         register(): void {
             this.ctx.customModelProperties.register(this.provider, this.params.autoAttach);
@@ -52,7 +52,7 @@ export const PDBeStructureQualityReport = PluginBehavior.create<{ autoAttach: bo
         }
 
         update(p: { autoAttach: boolean, showTooltip: boolean }) {
-            let updated = this.params.autoAttach !== p.autoAttach;
+            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);

src/extensions/pdbe/structure-quality-report/color.ts

@@ -87,7 +87,7 @@ export function StructureQualityReportColorTheme(ctx: ThemeDataContext, props: P
     };
 }
 
-export const StructureQualityReportColorThemeProvider: ColorTheme.Provider<Params, 'pdbe-structure-quality-report'> =  {
+export const StructureQualityReportColorThemeProvider: ColorTheme.Provider<Params, 'pdbe-structure-quality-report'> = {
     name: 'pdbe-structure-quality-report',
     label: 'Structure Quality Report',
     category: ColorTheme.Category.Validation,

src/extensions/pdbe/structure-quality-report/prop.ts

@@ -38,7 +38,7 @@ namespace StructureQualityReport {
     }
 
     export function isApplicable(model?: Model): boolean {
-        return !!model && Model.isFromPdbArchive(model);
+        return !!model && Model.hasPdbId(model);
     }
 
     export const Schema = {
@@ -73,7 +73,7 @@ namespace StructureQualityReport {
     }
 
     export function fromCif(ctx: CustomProperty.Context, model: Model, props: StructureQualityReportProps): StructureQualityReport | undefined {
-        let info = PropertyWrapper.tryGetInfoFromCif('pdbe_structure_quality_report', model);
+        const info = PropertyWrapper.tryGetInfoFromCif('pdbe_structure_quality_report', model);
         if (!info) return;
         const data = getCifData(model);
         const issueMap = createIssueMapFromCif(model, data.residues, data.groups);

src/extensions/rcsb/assembly-symmetry/behavior.ts

@@ -27,7 +27,7 @@ export const RCSBAssemblySymmetry = PluginBehavior.create<{ autoAttach: boolean
         description: 'Assembly Symmetry data calculated with BioJava, obtained via RCSB PDB.'
     },
     ctor: class extends PluginBehavior.Handler<{ autoAttach: boolean }> {
-        private provider = AssemblySymmetryProvider
+        private provider = AssemblySymmetryProvider;
 
         register(): void {
             this.ctx.state.data.actions.add(InitAssemblySymmetry3D);
@@ -47,7 +47,7 @@ export const RCSBAssemblySymmetry = PluginBehavior.create<{ autoAttach: boolean
         }
 
         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;
@@ -85,7 +85,7 @@ export const InitAssemblySymmetry3D = StateAction.build({
         const assemblySymmetryData = AssemblySymmetryDataProvider.get(a.data).value;
         const symmetryIndex = assemblySymmetryData ? AssemblySymmetry.firstNonC1(assemblySymmetryData) : -1;
         await AssemblySymmetryProvider.attach(propCtx, a.data, { symmetryIndex });
-    } catch(e) {
+    } catch (e) {
         plugin.log.error(`Assembly Symmetry: ${e}`);
         return;
     }

src/extensions/rcsb/assembly-symmetry/prop.ts

@@ -53,7 +53,7 @@ export namespace AssemblySymmetry {
     export function isApplicable(structure?: Structure): boolean {
         return (
             !!structure && structure.models.length === 1 &&
-            Model.isFromPdbArchive(structure.models[0]) &&
+            Model.hasPdbId(structure.models[0]) &&
             isBiologicalAssembly(structure)
         );
     }
@@ -130,7 +130,7 @@ export function getSymmetrySelectParam(structure?: Structure) {
             for (let i = 0, il = assemblySymmetryData.length; i < il; ++i) {
                 const { symbol, kind } = assemblySymmetryData[i];
                 if (symbol !== 'C1') {
-                    options.push([ i, `${i + 1}: ${symbol} ${kind}` ]);
+                    options.push([i, `${i + 1}: ${symbol} ${kind}`]);
                 }
             }
             if (options.length > 1) {

src/extensions/rcsb/assembly-symmetry/representation.ts

@@ -310,7 +310,7 @@ function setSymbolTransform(t: Mat4, symbol: string, axes: AssemblySymmetry.Rota
     }
 }
 
-const unitCircleDirections = (function() {
+const unitCircleDirections = (function () {
     const dirs: Vec3[] = [];
     const circle = polygon(12, false, 1);
     for (let i = 0, il = circle.length; i < il; i += 3) {

src/extensions/rcsb/assembly-symmetry/ui.tsx

@@ -7,7 +7,7 @@
 import { CollapsableState, CollapsableControls } from '../../../mol-plugin-ui/base';
 import { ApplyActionControl } from '../../../mol-plugin-ui/state/apply-action';
 import { InitAssemblySymmetry3D, AssemblySymmetry3D, AssemblySymmetryPreset, tryCreateAssemblySymmetry } from './behavior';
-import { AssemblySymmetryProvider,  AssemblySymmetryProps, AssemblySymmetryDataProvider, AssemblySymmetry } from './prop';
+import { AssemblySymmetryProvider, AssemblySymmetryProps, AssemblySymmetryDataProvider, AssemblySymmetry } from './prop';
 import { ParameterControls } from '../../../mol-plugin-ui/controls/parameters';
 import { ParamDefinition as PD } from '../../../mol-util/param-definition';
 import { StructureHierarchyManager } from '../../../mol-plugin-state/manager/structure/hierarchy';
@@ -118,7 +118,7 @@ export class AssemblySymmetryControls extends CollapsableControls<{}, AssemblySy
 
     paramsOnChange = (options: AssemblySymmetryProps) => {
         this.updateAssemblySymmetry(options);
-    }
+    };
 
     get hasAssemblySymmetry3D() {
         return !this.pivot.cell.parent || !!StateSelection.findTagInSubtree(this.pivot.cell.parent.tree, this.pivot.cell.transform.ref, AssemblySymmetry.Tag.Representation);

src/extensions/rcsb/graphql/codegen.yml

@@ -1,12 +1,13 @@
 schema: https://data.rcsb.org/graphql
 documents: './src/extensions/rcsb/graphql/symmetry.gql.ts'
 generates:
-  './src/extensions/rcsb/graphql/types.ts':
-    plugins:
-      - add: '/* eslint-disable */'
-      - time
-      - typescript
-      - typescript-operations
-    config:
-      immutableTypes: true
-      skipTypename: true
+    './src/extensions/rcsb/graphql/types.ts':
+        plugins:
+            - add:
+                content: '/* eslint-disable */'
+            - time
+            - typescript
+            - typescript-operations
+        config:
+            immutableTypes: true
+            skipTypename: true

src/extensions/rcsb/validation-report/behavior.ts

@@ -30,7 +30,7 @@ export const RCSBValidationReport = PluginBehavior.create<{ autoAttach: boolean,
         description: 'Data from wwPDB Validation Report, obtained via RCSB PDB.'
     },
     ctor: class extends PluginBehavior.Handler<{ autoAttach: boolean, showTooltip: boolean }> {
-        private provider = ValidationReportProvider
+        private provider = ValidationReportProvider;
 
         private labelProvider = {
             label: (loci: Loci): string | undefined => {
@@ -41,7 +41,7 @@ export const RCSBValidationReport = PluginBehavior.create<{ autoAttach: boolean,
                     randomCoilIndexLabel(loci)
                 ].filter(l => !!l).join('</br>');
             }
-        }
+        };
 
         register(): void {
             DefaultQueryRuntimeTable.addCustomProp(this.provider.descriptor);
@@ -63,7 +63,7 @@ export const RCSBValidationReport = PluginBehavior.create<{ autoAttach: boolean,
         }
 
         update(p: { autoAttach: boolean, showTooltip: boolean }) {
-            let updated = this.params.autoAttach !== p.autoAttach;
+            const updated = this.params.autoAttach !== p.autoAttach;
             this.params.autoAttach = p.autoAttach;
             this.params.showTooltip = p.showTooltip;
             this.ctx.customStructureProperties.setDefaultAutoAttach(this.provider.descriptor.name, this.params.autoAttach);

src/extensions/rcsb/validation-report/prop.ts

@@ -92,7 +92,7 @@ namespace ValidationReport {
     }
 
     export function isApplicable(model?: Model): boolean {
-        return !!model && Model.isFromPdbArchive(model);
+        return !!model && Model.hasPdbId(model);
     }
 
     export function fromXml(xml: XMLDocument, model: Model): ValidationReport {
@@ -112,7 +112,7 @@ namespace ValidationReport {
     }
 
     export async function obtain(ctx: CustomProperty.Context, model: Model, props: ValidationReportProps): Promise<CustomProperty.Data<ValidationReport>> {
-        switch(props.source.name) {
+        switch (props.source.name) {
             case 'file': return open(ctx, model, props.source.params);
             case 'server': return fetch(ctx, model, props.source.params);
         }
@@ -208,8 +208,8 @@ function createInterUnitClashes(structure: Structure, clashes: ValidationReport[
 
         for (let i = 0, il = clashes.edgeCount * 2; i < il; ++i) {
             // TODO create lookup
-            let indexA = SortedArray.indexOf(elementsA, a[i]);
-            let indexB = SortedArray.indexOf(elementsB, b[i]);
+            const indexA = SortedArray.indexOf(elementsA, a[i]);
+            const indexB = SortedArray.indexOf(elementsB, b[i]);
 
             if (indexA !== -1 && indexB !== -1) {
                 unitA.conformation.position(a[i], pA);
@@ -250,8 +250,8 @@ function createIntraUnitClashes(unit: Unit.Atomic, clashes: ValidationReport['cl
 
     for (let i = 0, il = edgeCount * 2; i < il; ++i) {
         // TODO create lookup
-        let indexA = SortedArray.indexOf(elements, a[i]);
-        let indexB = SortedArray.indexOf(elements, b[i]);
+        const indexA = SortedArray.indexOf(elements, a[i]);
+        const indexB = SortedArray.indexOf(elements, b[i]);
 
         if (indexA !== -1 && indexB !== -1) {
             unit.conformation.position(a[i], pA);
@@ -431,7 +431,7 @@ function parseValidationReportXml(xml: XMLDocument, model: Model): ValidationRep
 
     const groups = xml.getElementsByTagName('ModelledSubgroup');
     for (let i = 0, il = groups.length; i < il; ++i) {
-        const g = groups[ i ];
+        const g = groups[i];
         const ga = g.attributes;
 
         const pdbx_PDB_model_num = parseInt(getItem(ga, 'model'));

src/extensions/rcsb/validation-report/representation.ts

@@ -16,7 +16,7 @@ import { RepresentationContext, RepresentationParamsGetter, Representation } fro
 import { UnitsRepresentation, StructureRepresentation, StructureRepresentationStateBuilder, StructureRepresentationProvider, ComplexRepresentation } from '../../../mol-repr/structure/representation';
 import { VisualContext } from '../../../mol-repr/visual';
 import { createLinkCylinderMesh, LinkCylinderParams, LinkStyle } from '../../../mol-repr/structure/visual/util/link';
-import { UnitsMeshParams, UnitsVisual, UnitsMeshVisual, StructureGroup } from '../../../mol-repr/structure/units-visual';
+import { UnitsMeshParams, UnitsVisual, UnitsMeshVisual } from '../../../mol-repr/structure/units-visual';
 import { VisualUpdateState } from '../../../mol-repr/util';
 import { LocationIterator } from '../../../mol-geo/util/location-iterator';
 import { ClashesProvider, IntraUnitClashes, InterUnitClashes, ValidationReport } from './prop';
@@ -28,6 +28,7 @@ import { CentroidHelper } from '../../../mol-math/geometry/centroid-helper';
 import { Sphere3D } from '../../../mol-math/geometry';
 import { bondLabel } from '../../../mol-theme/label';
 import { getUnitKindsParam } from '../../../mol-repr/structure/params';
+import { StructureGroup } from '../../../mol-repr/structure/visual/util/common';
 
 //
 
@@ -106,7 +107,7 @@ function getIntraClashLabel(structure: Structure, unit: Unit.Atomic, clashes: In
 
 function IntraClashLoci(structure: Structure, unit: Unit.Atomic, clashes: IntraUnitClashes, elements: number[]) {
     return DataLoci('intra-clashes', { unit, clashes }, elements,
-        (boundingSphere: Sphere3D) =>  getIntraClashBoundingSphere(unit, clashes, elements, boundingSphere),
+        (boundingSphere: Sphere3D) => getIntraClashBoundingSphere(unit, clashes, elements, boundingSphere),
         () => getIntraClashLabel(structure, unit, clashes, elements));
 }
 
@@ -124,7 +125,7 @@ function getIntraClashLoci(pickingId: PickingId, structureGroup: StructureGroup,
 }
 
 function eachIntraClash(loci: Loci, structureGroup: StructureGroup, apply: (interval: Interval) => boolean) {
-    let changed = false;
+    const changed = false;
     // TODO
     return changed;
 }
@@ -225,7 +226,7 @@ function getInterClashLabel(structure: Structure, clashes: InterUnitClashes, ele
 
 function InterClashLoci(structure: Structure, clashes: InterUnitClashes, elements: number[]) {
     return DataLoci('inter-clashes', clashes, elements,
-        (boundingSphere: Sphere3D) =>  getInterClashBoundingSphere(structure, clashes, elements, boundingSphere),
+        (boundingSphere: Sphere3D) => getInterClashBoundingSphere(structure, clashes, elements, boundingSphere),
         () => getInterClashLabel(structure, clashes, elements));
 }
 
@@ -239,7 +240,7 @@ function getInterClashLoci(pickingId: PickingId, structure: Structure, id: numbe
 }
 
 function eachInterClash(loci: Loci, structure: Structure, apply: (interval: Interval) => boolean) {
-    let changed = false;
+    const changed = false;
     // TODO
     return changed;
 }

src/mol-canvas3d/camera.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 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>
@@ -27,14 +27,18 @@ interface ICamera {
     readonly fogNear: number,
 }
 
+const tmpPos1 = Vec3();
+const tmpPos2 = Vec3();
+const tmpClip = Vec4();
+
 class Camera implements ICamera {
     readonly view: Mat4 = Mat4.identity();
     readonly projection: Mat4 = Mat4.identity();
     readonly projectionView: Mat4 = Mat4.identity();
     readonly inverseProjectionView: Mat4 = Mat4.identity();
 
-    private pixelScale: number
-    get pixelRatio () {
+    private pixelScale: number;
+    get pixelRatio() {
         const dpr = (typeof window !== 'undefined') ? window.devicePixelRatio : 1;
         return dpr * this.pixelScale;
     }
@@ -43,11 +47,11 @@ class Camera implements ICamera {
     readonly state: Readonly<Camera.Snapshot> = Camera.createDefaultSnapshot();
     readonly viewOffset = Camera.ViewOffset();
 
-    near = 1
-    far = 10000
-    fogNear = 5000
-    fogFar = 10000
-    zoom = 1
+    near = 1;
+    far = 10000;
+    fogNear = 5000;
+    fogFar = 10000;
+    zoom = 1;
 
     readonly transition: CameraTransitionManager = new CameraTransitionManager(this);
     readonly stateChanged = new BehaviorSubject<Partial<Camera.Snapshot>>(this.state);
@@ -155,14 +159,32 @@ class Camera implements ICamera {
         }
     }
 
+    /** Transform point into 2D window coordinates. */
     project(out: Vec4, point: Vec3) {
         return cameraProject(out, point, this.viewport, this.projectionView);
     }
 
-    unproject(out: Vec3, point: Vec3) {
+    /**
+     * Transform point from screen space to 3D coordinates.
+     * The point must have `x` and `y` set to 2D window coordinates
+     * and `z` between 0 (near) and 1 (far); the optional `w` is not used.
+     */
+    unproject(out: Vec3, point: Vec3 | Vec4) {
         return cameraUnproject(out, point, this.viewport, this.inverseProjectionView);
     }
 
+    /** World space pixel size at given `point` */
+    getPixelSize(point: Vec3) {
+        // project -> unproject of `point` does not exactly return the same
+        // to get a sufficiently accurate measure we unproject the original
+        // clip position in addition to the one shifted bey one pixel
+        this.project(tmpClip, point);
+        this.unproject(tmpPos1, tmpClip);
+        tmpClip[0] += 1;
+        this.unproject(tmpPos2, tmpClip);
+        return Vec3.distance(tmpPos1, tmpPos2);
+    }
+
     constructor(state?: Partial<Camera.Snapshot>, viewport = Viewport.create(0, 0, 128, 128), props: Partial<{ pixelScale: number }> = {}) {
         this.viewport = viewport;
         this.pixelScale = props.pixelScale || 1;
@@ -178,7 +200,7 @@ namespace Camera {
     /**
      * Sets an offseted view in a larger frustum. This is useful for
      * - multi-window or multi-monitor/multi-machine setups
-     * - jittering the camera position for
+     * - jittering the camera position for sampling
      */
     export interface ViewOffset {
         enabled: boolean,
@@ -364,8 +386,9 @@ function updateClip(camera: Camera) {
         near = Math.max(Math.min(radiusMax, 5), near);
         far = Math.max(5, far);
     } else {
-        near = Math.max(0, near);
-        far = Math.max(0, far);
+        // not too close to 0 as it causes issues with outline rendering
+        near = Math.max(Math.min(radiusMax, 5), near);
+        far = Math.max(5, far);
     }
 
     if (near === far) {

src/mol-canvas3d/camera/stereo.ts

@@ -33,7 +33,7 @@ class StereoCamera {
         return this.parent.viewOffset;
     }
 
-    private props: StereoCameraProps
+    private props: StereoCameraProps;
 
     constructor(private parent: Camera, props: Partial<StereoCameraProps> = {}) {
         this.props = { ...DefaultStereoCameraProps, ...props };

src/mol-canvas3d/camera/util.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -55,14 +55,11 @@ namespace Viewport {
 
 //
 
-const NEAR_RANGE = 0;
-const FAR_RANGE = 1;
-
 const tmpVec4 = Vec4();
 
 /** Transform point into 2D window coordinates. */
-export function cameraProject (out: Vec4, point: Vec3, viewport: Viewport, projectionView: Mat4) {
-    const { x: vX, y: vY, width: vWidth, height: vHeight } = viewport;
+export function cameraProject(out: Vec4, point: Vec3, viewport: Viewport, projectionView: Mat4) {
+    const { x, y, width, height } = viewport;
 
     // clip space -> NDC -> window coordinates, implicit 1.0 for w component
     Vec4.set(tmpVec4, point[0], point[1], point[2], 1.0);
@@ -78,27 +75,28 @@ export function cameraProject (out: Vec4, point: Vec3, viewport: Viewport, proje
         tmpVec4[2] /= w;
     }
 
-    // transform into window coordinates, set fourth component is (1/clip.w) as in gl_FragCoord.w
-    out[0] = vX + vWidth / 2 * tmpVec4[0] + (0 + vWidth / 2);
-    out[1] = vY + vHeight / 2 * tmpVec4[1] + (0 + vHeight / 2);
-    out[2] = (FAR_RANGE - NEAR_RANGE) / 2 * tmpVec4[2] + (FAR_RANGE + NEAR_RANGE) / 2;
+    // transform into window coordinates, set fourth component to 1 / clip.w as in gl_FragCoord.w
+    out[0] = (tmpVec4[0] + 1) * width * 0.5 + x;
+    out[1] = (1 - tmpVec4[1]) * height * 0.5 + y; // flip Y
+    out[2] = (tmpVec4[2] + 1) * 0.5;
     out[3] = w === 0 ? 0 : 1 / w;
     return out;
 }
 
 /**
  * Transform point from screen space to 3D coordinates.
- * The point must have x and y set to 2D window coordinates and z between 0 (near) and 1 (far).
+ * The point must have `x` and `y` set to 2D window coordinates
+ * and `z` between 0 (near) and 1 (far); the optional `w` is not used.
  */
-export function cameraUnproject (out: Vec3, point: Vec3, viewport: Viewport, inverseProjectionView: Mat4) {
-    const { x: vX, y: vY, width: vWidth, height: vHeight } = viewport;
+export function cameraUnproject(out: Vec3, point: Vec3 | Vec4, viewport: Viewport, inverseProjectionView: Mat4) {
+    const { x, y, width, height } = viewport;
 
-    const x = point[0] - vX;
-    const y = (vHeight - point[1] - 1) - vY;
-    const z = point[2];
+    const px = point[0] - x;
+    const py = (height - point[1] - 1) - y;
+    const pz = point[2];
 
-    out[0] = (2 * x) / vWidth - 1;
-    out[1] = (2 * y) / vHeight - 1;
-    out[2] = 2 * z - 1;
+    out[0] = (2 * px) / width - 1;
+    out[1] = (2 * py) / height - 1;
+    out[2] = 2 * pz - 1;
     return Vec3.transformMat4(out, out, inverseProjectionView);
 }

src/mol-canvas3d/canvas3d.ts

@@ -23,7 +23,7 @@ import { Camera } from './camera';
 import { ParamDefinition as PD } from '../mol-util/param-definition';
 import { DebugHelperParams } from './helper/bounding-sphere-helper';
 import { SetUtils } from '../mol-util/set';
-import { Canvas3dInteractionHelper } from './helper/interaction-events';
+import { Canvas3dInteractionHelper, Canvas3dInteractionHelperParams } from './helper/interaction-events';
 import { PostprocessingParams } from './passes/postprocessing';
 import { MultiSampleHelper, MultiSampleParams, MultiSamplePass } from './passes/multi-sample';
 import { PickData } from './passes/pick';
@@ -38,6 +38,8 @@ import { StereoCamera, StereoCameraParams } from './camera/stereo';
 import { Helper } from './helper/helper';
 import { Passes } from './passes/passes';
 import { shallowEqual } from '../mol-util';
+import { MarkingParams } from './passes/marking';
+import { GraphicsRenderVariantsBlended, GraphicsRenderVariantsWboit } from '../mol-gl/webgl/render-item';
 
 export const Canvas3DParams = {
     camera: PD.Group({
@@ -80,8 +82,10 @@ export const Canvas3DParams = {
 
     multiSample: PD.Group(MultiSampleParams),
     postprocessing: PD.Group(PostprocessingParams),
+    marking: PD.Group(MarkingParams),
     renderer: PD.Group(RendererParams),
     trackball: PD.Group(TrackballControlsParams),
+    interaction: PD.Group(Canvas3dInteractionHelperParams),
     debug: PD.Group(DebugHelperParams),
     handle: PD.Group(HandleHelperParams),
 };
@@ -113,23 +117,27 @@ namespace Canvas3DContext {
         preserveDrawingBuffer: true,
         pixelScale: 1,
         pickScale: 0.25,
-        enableWboit: true
+        /** extra pixels to around target to check in case target is empty */
+        pickPadding: 1,
+        enableWboit: true,
+        preferWebGl1: false
     };
     export type Attribs = typeof DefaultAttribs
 
     export function fromCanvas(canvas: HTMLCanvasElement, attribs: Partial<Attribs> = {}): Canvas3DContext {
         const a = { ...DefaultAttribs, ...attribs };
-        const { antialias, preserveDrawingBuffer, pixelScale } = a;
+        const { antialias, preserveDrawingBuffer, pixelScale, preferWebGl1 } = a;
         const gl = getGLContext(canvas, {
             antialias,
             preserveDrawingBuffer,
             alpha: true, // the renderer requires an alpha channel
             depth: true, // the renderer requires a depth buffer
             premultipliedAlpha: true, // the renderer outputs PMA
+            preferWebGl1
         });
         if (gl === null) throw new Error('Could not create a WebGL rendering context');
 
-        const input = InputObserver.fromElement(canvas, { pixelScale });
+        const input = InputObserver.fromElement(canvas, { pixelScale, preventGestures: true });
         const webgl = createContext(gl, { pixelScale });
         const passes = new Passes(webgl, attribs);
 
@@ -222,11 +230,13 @@ interface Canvas3D {
     animate(): void
     /**
      * Pause animation loop and optionally any rendering
-     * @param noDraw pause any rendering
+     * @param noDraw pause any rendering (drawPaused = true)
      */
     pause(noDraw?: boolean): void
+    /** Sets drawPaused = false without starting the built in animation loop */
+    resume(): void
     identify(x: number, y: number): PickData | undefined
-    mark(loci: Representation.Loci, action: MarkerAction): void
+    mark(loci: Representation.Loci, action: MarkerAction, noDraw?: boolean): void
     getLoci(pickingId: PickingId | undefined): Representation.Loci
 
     notifyDidDraw: boolean,
@@ -287,7 +297,7 @@ namespace Canvas3D {
         let height = 128;
         updateViewport();
 
-        const scene = Scene.create(webgl);
+        const scene = Scene.create(webgl, passes.draw.wboitEnabled ? GraphicsRenderVariantsWboit : GraphicsRenderVariantsBlended);
 
         const camera = new Camera({
             position: Vec3.create(0, 0, 100),
@@ -301,11 +311,10 @@ namespace Canvas3D {
         const renderer = Renderer.create(webgl, p.renderer);
         const helper = new Helper(webgl, scene, p);
 
-        const pickHelper = new PickHelper(webgl, renderer, scene, helper, passes.pick, { x, y, width, height });
-        const interactionHelper = new Canvas3dInteractionHelper(identify, getLoci, input, camera);
+        const pickHelper = new PickHelper(webgl, renderer, scene, helper, passes.pick, { x, y, width, height }, attribs.pickPadding);
+        const interactionHelper = new Canvas3dInteractionHelper(identify, getLoci, input, camera, p.interaction);
         const multiSampleHelper = new MultiSampleHelper(passes.multiSample);
 
-        let drawPending = false;
         let cameraResetRequested = false;
         let nextCameraResetDuration: number | undefined = void 0;
         let nextCameraResetSnapshot: Camera.SnapshotProvider | undefined = void 0;
@@ -336,7 +345,7 @@ namespace Canvas3D {
             return { loci, repr };
         }
 
-        function mark(reprLoci: Representation.Loci, action: MarkerAction) {
+        function mark(reprLoci: Representation.Loci, action: MarkerAction, noDraw = false) {
             const { repr, loci } = reprLoci;
             let changed = false;
             if (repr) {
@@ -346,7 +355,7 @@ namespace Canvas3D {
                 changed = helper.camera.mark(loci, action) || changed;
                 reprRenderObjects.forEach((_, _repr) => { changed = _repr.mark(loci, action) || changed; });
             }
-            if (changed) {
+            if (changed && !noDraw) {
                 scene.update(void 0, true);
                 helper.handle.scene.update(void 0, true);
                 helper.camera.scene.update(void 0, true);
@@ -373,9 +382,13 @@ namespace Canvas3D {
             let didRender = false;
             controls.update(currentTime);
             const cameraChanged = camera.update();
-            const multiSampleChanged = multiSampleHelper.update(force || cameraChanged, p.multiSample);
 
-            if (resized || force || cameraChanged || multiSampleChanged) {
+            const shouldRender = force || cameraChanged || resized || forceNextRender;
+            forceNextRender = false;
+
+            const multiSampleChanged = multiSampleHelper.update(shouldRender, p.multiSample);
+
+            if (shouldRender || multiSampleChanged) {
                 let cam: Camera | StereoCamera = camera;
                 if (p.camera.stereo.name === 'on') {
                     stereoCamera.update();
@@ -383,9 +396,13 @@ namespace Canvas3D {
                 }
 
                 if (MultiSamplePass.isEnabled(p.multiSample)) {
-                    multiSampleHelper.render(renderer, cam, scene, helper, true, p.transparentBackground, p);
+                    if (!cameraChanged) {
+                        while (!multiSampleHelper.render(renderer, cam, scene, helper, true, p.transparentBackground, p));
+                    } else {
+                        multiSampleHelper.render(renderer, cam, scene, helper, true, p.transparentBackground, p);
+                    }
                 } else {
-                    passes.draw.render(renderer, cam, scene, helper, true, p.transparentBackground, p.postprocessing);
+                    passes.draw.render(renderer, cam, scene, helper, true, p.transparentBackground, p.postprocessing, p.marking);
                 }
                 pickHelper.dirty = true;
                 didRender = true;
@@ -394,24 +411,20 @@ namespace Canvas3D {
             return didRender;
         }
 
-        let forceNextDraw = false;
+        let forceNextRender = false;
         let forceDrawAfterAllCommited = false;
         let currentTime = 0;
         let drawPaused = false;
 
         function draw(force?: boolean) {
             if (drawPaused) return;
-            if (render(!!force || forceNextDraw) && notifyDidDraw) {
+            if (render(!!force) && notifyDidDraw) {
                 didDraw.next(now() - startTime as now.Timestamp);
             }
-            forceNextDraw = false;
-            drawPending = false;
         }
 
         function requestDraw(force?: boolean) {
-            if (drawPending) return;
-            drawPending = true;
-            forceNextDraw = !!force;
+            forceNextRender = forceNextRender || !!force;
         }
 
         let animationFrameHandle = 0;
@@ -506,7 +519,7 @@ namespace Canvas3D {
 
             if (camera.transition.inTransition || nextCameraResetSnapshot) return false;
 
-            let cameraSphereOverlapsNone = true;
+            let cameraSphereOverlapsNone = true, isEmpty = true;
             Sphere3D.set(cameraSphere, camera.state.target, camera.state.radius);
 
             // check if any renderable has moved outside of the old bounding sphere
@@ -517,12 +530,13 @@ namespace Canvas3D {
                 const b = r.values.boundingSphere.ref.value;
                 if (!b.radius) continue;
 
+                isEmpty = false;
                 const cameraDist = Vec3.distance(cameraSphere.center, b.center);
                 if ((cameraDist > cameraSphere.radius || cameraDist > b.radius || b.radius > camera.state.radiusMax) && !Sphere3D.includes(oldBoundingSphereVisible, b)) return true;
                 if (Sphere3D.overlaps(cameraSphere, b)) cameraSphereOverlapsNone = false;
             }
 
-            return cameraSphereOverlapsNone;
+            return cameraSphereOverlapsNone || (!isEmpty && cameraSphere.radius <= 0.1);
         }
 
         const sceneCommitTimeoutMs = 250;
@@ -635,9 +649,11 @@ namespace Canvas3D {
                 viewport: p.viewport,
 
                 postprocessing: { ...p.postprocessing },
+                marking: { ...p.marking },
                 multiSample: { ...p.multiSample },
                 renderer: { ...renderer.props },
                 trackball: { ...controls.props },
+                interaction: { ...interactionHelper.props },
                 debug: { ...helper.debug.props },
                 handle: { ...helper.handle.props },
             };
@@ -703,6 +719,7 @@ namespace Canvas3D {
             animate,
             resetTime,
             pause,
+            resume: () => { drawPaused = false; },
             identify,
             mark,
             getLoci,
@@ -727,7 +744,7 @@ namespace Canvas3D {
             resized,
             setProps: (properties, doNotRequestDraw = false) => {
                 const props: PartialCanvas3DProps = typeof properties === 'function'
-                    ? produce(getProps(), properties)
+                    ? produce(getProps(), properties as any)
                     : properties;
 
                 const cameraState: Partial<Camera.Snapshot> = Object.create(null);
@@ -769,9 +786,11 @@ namespace Canvas3D {
                 }
 
                 if (props.postprocessing) Object.assign(p.postprocessing, props.postprocessing);
+                if (props.marking) Object.assign(p.marking, props.marking);
                 if (props.multiSample) Object.assign(p.multiSample, props.multiSample);
                 if (props.renderer) renderer.setProps(props.renderer);
                 if (props.trackball) controls.setProps(props.trackball);
+                if (props.interaction) interactionHelper.setProps(props.interaction);
                 if (props.debug) helper.debug.setProps(props.debug);
                 if (props.handle) helper.handle.setProps(props.handle);
 
@@ -816,6 +835,8 @@ namespace Canvas3D {
         };
 
         function updateViewport() {
+            const oldX = x, oldY = y, oldWidth = width, oldHeight = height;
+
             if (p.viewport.name === 'canvas') {
                 x = 0;
                 y = 0;
@@ -831,11 +852,11 @@ namespace Canvas3D {
                 height = Math.round(p.viewport.params.height * gl.drawingBufferHeight);
                 y = Math.round(gl.drawingBufferHeight - height - p.viewport.params.y * gl.drawingBufferHeight);
                 width = Math.round(p.viewport.params.width * gl.drawingBufferWidth);
-                // if (x + width >= gl.drawingBufferWidth) width = gl.drawingBufferWidth - x;
-                // if (y + height >= gl.drawingBufferHeight) height = gl.drawingBufferHeight - y - 1;
-                // console.log({ x, y, width, height });
             }
 
+            if (oldX !== x || oldY !== y || oldWidth !== width || oldHeight !== height) {
+                forceNextRender = true;
+            }
         }
 
         function syncViewport() {

src/mol-canvas3d/controls/trackball.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author David Sehnal <david.sehnal@gmail.com>
@@ -10,7 +10,7 @@
 
 import { Quat, Vec2, Vec3, EPSILON } from '../../mol-math/linear-algebra';
 import { Viewport } from '../camera/util';
-import { InputObserver, DragInput, WheelInput, PinchInput, ButtonsType, ModifiersKeys } from '../../mol-util/input/input-observer';
+import { InputObserver, DragInput, WheelInput, PinchInput, ButtonsType, ModifiersKeys, GestureInput } from '../../mol-util/input/input-observer';
 import { ParamDefinition as PD } from '../../mol-util/param-definition';
 import { Camera } from '../camera';
 import { absMax } from '../../mol-math/misc';
@@ -49,6 +49,9 @@ export const TrackballControlsParams = {
     minDistance: PD.Numeric(0.01, {}, { isHidden: true }),
     maxDistance: PD.Numeric(1e150, {}, { isHidden: true }),
 
+    gestureScaleFactor: PD.Numeric(1, {}, { isHidden: true }),
+    maxWheelDelta: PD.Numeric(0.02, {}, { isHidden: true }),
+
     bindings: PD.Value(DefaultTrackballBindings, { isHidden: true }),
 
     /**
@@ -91,6 +94,7 @@ namespace TrackballControls {
         const interactionEndSub = input.interactionEnd.subscribe(onInteractionEnd);
         const wheelSub = input.wheel.subscribe(onWheel);
         const pinchSub = input.pinch.subscribe(onPinch);
+        const gestureSub = input.gesture.subscribe(onGesture);
 
         let _isInteracting = false;
 
@@ -390,25 +394,33 @@ namespace TrackballControls {
             _isInteracting = false;
         }
 
-        function onWheel({ x, y, dx, dy, dz, buttons, modifiers }: WheelInput) {
+        function onWheel({ x, y, spinX, spinY, dz, buttons, modifiers }: WheelInput) {
             if (outsideViewport(x, y)) return;
 
-            const delta = absMax(dx, dy, dz);
+            let delta = absMax(spinX * 0.075, spinY * 0.075, dz * 0.0001);
+            if (delta < -p.maxWheelDelta) delta = -p.maxWheelDelta;
+            else if (delta > p.maxWheelDelta) delta = p.maxWheelDelta;
+
             if (Binding.match(p.bindings.scrollZoom, buttons, modifiers)) {
-                _zoomEnd[1] += delta * 0.0001;
+                _zoomEnd[1] += delta;
             }
             if (Binding.match(p.bindings.scrollFocus, buttons, modifiers)) {
-                _focusEnd[1] += delta * 0.0001;
+                _focusEnd[1] += delta;
             }
         }
 
-        function onPinch({ fraction, buttons, modifiers }: PinchInput) {
+        function onPinch({ fractionDelta, buttons, modifiers }: PinchInput) {
             if (Binding.match(p.bindings.scrollZoom, buttons, modifiers)) {
                 _isInteracting = true;
-                _zoomEnd[1] += (fraction - 1) * 0.1;
+                _zoomEnd[1] += p.gestureScaleFactor * fractionDelta;
             }
         }
 
+        function onGesture({ deltaScale }: GestureInput) {
+            _isInteracting = true;
+            _zoomEnd[1] += p.gestureScaleFactor * deltaScale;
+        }
+
         function dispose() {
             if (disposed) return;
             disposed = true;
@@ -416,6 +428,7 @@ namespace TrackballControls {
             dragSub.unsubscribe();
             wheelSub.unsubscribe();
             pinchSub.unsubscribe();
+            gestureSub.unsubscribe();
             interactionEndSub.unsubscribe();
         }
 

src/mol-canvas3d/helper/bounding-sphere-helper.ts

@@ -18,6 +18,7 @@ import { TransformData } from '../../mol-geo/geometry/transform-data';
 import { sphereVertexCount } from '../../mol-geo/primitive/sphere';
 import { ValueCell } from '../../mol-util';
 import { Geometry } from '../../mol-geo/geometry/geometry';
+import { GraphicsRenderVariantsBlended } from '../../mol-gl/webgl/render-item';
 
 export const DebugHelperParams = {
     sceneBoundingSpheres: PD.Boolean(false, { description: 'Show full scene bounding spheres.' }),
@@ -31,17 +32,17 @@ export type DebugHelperProps = PD.Values<DebugHelperParams>
 type BoundingSphereData = { boundingSphere: Sphere3D, renderObject: GraphicsRenderObject, mesh: Mesh }
 
 export class BoundingSphereHelper {
-    readonly scene: Scene
+    readonly scene: Scene;
 
-    private readonly parent: Scene
-    private _props: DebugHelperProps
-    private objectsData = new Map<GraphicsRenderObject, BoundingSphereData>()
-    private instancesData = new Map<GraphicsRenderObject, BoundingSphereData>()
-    private sceneData: BoundingSphereData | undefined
-    private visibleSceneData: BoundingSphereData | undefined
+    private readonly parent: Scene;
+    private _props: DebugHelperProps;
+    private objectsData = new Map<GraphicsRenderObject, BoundingSphereData>();
+    private instancesData = new Map<GraphicsRenderObject, BoundingSphereData>();
+    private sceneData: BoundingSphereData | undefined;
+    private visibleSceneData: BoundingSphereData | undefined;
 
     constructor(ctx: WebGLContext, parent: Scene, props: Partial<DebugHelperProps>) {
-        this.scene = Scene.create(ctx);
+        this.scene = Scene.create(ctx, GraphicsRenderVariantsBlended);
         this.parent = parent;
         this._props = { ...PD.getDefaultValues(DebugHelperParams), ...props };
     }
@@ -121,7 +122,7 @@ export class BoundingSphereHelper {
     }
     get props() { return this._props as Readonly<DebugHelperProps>; }
 
-    setProps (props: Partial<DebugHelperProps>) {
+    setProps(props: Partial<DebugHelperProps>) {
         Object.assign(this._props, props);
         if (this.isEnabled) this.update();
     }
@@ -160,5 +161,5 @@ const instanceMaterialId = getNextMaterialId();
 
 function createBoundingSphereRenderObject(mesh: Mesh, color: Color, materialId: number, transform?: TransformData) {
     const values = Mesh.Utils.createValuesSimple(mesh, { alpha: 0.1, doubleSided: false }, color, 1, transform);
-    return createRenderObject('mesh', values, { disposed: false, visible: true, alphaFactor: 1, pickable: false, colorOnly: false, opaque: false, writeDepth: false, noClip: false }, materialId);
+    return createRenderObject('mesh', values, { disposed: false, visible: true, alphaFactor: 1, pickable: false, colorOnly: false, opaque: false, writeDepth: false }, materialId);
 }

src/mol-canvas3d/helper/camera-helper.ts

@@ -14,6 +14,7 @@ import { PickingId } from '../../mol-geo/geometry/picking';
 import { GraphicsRenderObject } from '../../mol-gl/render-object';
 import { Scene } from '../../mol-gl/scene';
 import { WebGLContext } from '../../mol-gl/webgl/context';
+import { GraphicsRenderVariantsBlended } from '../../mol-gl/webgl/render-item';
 import { Sphere3D } from '../../mol-math/geometry';
 import { Mat4, Vec3 } from '../../mol-math/linear-algebra';
 import { DataLoci, EmptyLoci, Loci } from '../../mol-model/loci';
@@ -49,16 +50,16 @@ export type CameraHelperParams = typeof CameraHelperParams
 export type CameraHelperProps = PD.Values<CameraHelperParams>
 
 export class CameraHelper {
-    scene: Scene
-    camera: Camera
+    scene: Scene;
+    camera: Camera;
     props: CameraHelperProps = {
         axes: { name: 'off', params: {} }
-    }
+    };
 
-    private renderObject: GraphicsRenderObject | undefined
+    private renderObject: GraphicsRenderObject | undefined;
 
     constructor(private webgl: WebGLContext, props: Partial<CameraHelperProps> = {}) {
-        this.scene = Scene.create(webgl);
+        this.scene = Scene.create(webgl, GraphicsRenderVariantsBlended);
 
         this.camera = new Camera();
         Vec3.set(this.camera.up, 0, 1, 0);
@@ -75,7 +76,6 @@ export class CameraHelper {
                     this.scene.clear();
                     const params = { ...props.axes.params, scale: props.axes.params.scale * this.webgl.pixelRatio };
                     this.renderObject = createAxesRenderObject(params);
-                    this.renderObject.state.noClip = true;
                     this.scene.add(this.renderObject);
                     this.scene.commit();
 
@@ -109,7 +109,7 @@ export class CameraHelper {
             if (apply(Interval.ofSingleton(idx))) changed = true;
         }
         return changed;
-    }
+    };
 
     mark(loci: Loci, action: MarkerAction) {
         if (!MarkerActions.is(MarkerActions.Highlighting, action)) return false;
@@ -201,7 +201,7 @@ function createAxesMesh(scale: number, mesh?: Mesh) {
     const x = Vec3.scale(Vec3(), Vec3.unitX, scale);
     const y = Vec3.scale(Vec3(), Vec3.unitY, scale);
     const z = Vec3.scale(Vec3(), Vec3.unitZ, scale);
-    const cylinderProps = { radiusTop: radius, radiusBottom: radius, radialSegments: 32 };
+    const cylinderProps = { radiusTop: radius, radiusBottom: radius, radialSegments: 32 };
 
     state.currentGroup = CameraHelperAxis.None;
     addSphere(state, Vec3.origin, radius, 2);

src/mol-canvas3d/helper/handle-helper.ts

@@ -24,6 +24,7 @@ import { DataLoci, EmptyLoci, Loci } from '../../mol-model/loci';
 import { MarkerAction, MarkerActions } from '../../mol-util/marker-action';
 import { Visual } from '../../mol-repr/visual';
 import { Interval } from '../../mol-data/int';
+import { GraphicsRenderVariantsBlended } from '../../mol-gl/webgl/render-item';
 
 const HandleParams = {
     ...Mesh.Params,
@@ -47,12 +48,12 @@ export type HandleHelperParams = typeof HandleHelperParams
 export type HandleHelperProps = PD.Values<HandleHelperParams>
 
 export class HandleHelper {
-    scene: Scene
+    scene: Scene;
     props: HandleHelperProps = {
         handle: { name: 'off', params: {} }
-    }
+    };
 
-    private renderObject: GraphicsRenderObject | undefined
+    private renderObject: GraphicsRenderObject | undefined;
 
     private _transform = Mat4();
     getBoundingSphere(out: Sphere3D, instanceId: number) {
@@ -72,7 +73,6 @@ export class HandleHelper {
                     this.scene.clear();
                     const params = { ...props.handle.params, scale: props.handle.params.scale * this.webgl.pixelRatio };
                     this.renderObject = createHandleRenderObject(params);
-                    this.renderObject.state.noClip = true;
                     this.scene.add(this.renderObject);
                     this.scene.commit();
 
@@ -117,7 +117,7 @@ export class HandleHelper {
             if (apply(Interval.ofSingleton(idx))) changed = true;
         }
         return changed;
-    }
+    };
 
     mark(loci: Loci, action: MarkerAction) {
         if (!MarkerActions.is(MarkerActions.Highlighting, action)) return false;
@@ -127,7 +127,7 @@ export class HandleHelper {
     }
 
     constructor(private webgl: WebGLContext, props: Partial<HandleHelperProps> = {}) {
-        this.scene = Scene.create(webgl);
+        this.scene = Scene.create(webgl, GraphicsRenderVariantsBlended);
         this.setProps(props);
     }
 }

src/mol-canvas3d/helper/helper.ts

@@ -23,9 +23,9 @@ export type HelperProps = PD.Values<typeof HelperParams>
 
 
 export class Helper {
-    readonly debug: BoundingSphereHelper
-    readonly camera: CameraHelper
-    readonly handle: HandleHelper
+    readonly debug: BoundingSphereHelper;
+    readonly camera: CameraHelper;
+    readonly handle: HandleHelper;
 
     constructor(webgl: WebGLContext, scene: Scene, props: Partial<HelperProps> = {}) {
         const p = { ...DefaultHelperProps, ...props };

src/mol-canvas3d/helper/interaction-events.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -11,6 +11,8 @@ import { InputObserver, ModifiersKeys, ButtonsType } from '../../mol-util/input/
 import { RxEventHelper } from '../../mol-util/rx-event-helper';
 import { Vec2, Vec3 } from '../../mol-math/linear-algebra';
 import { Camera } from '../camera';
+import { ParamDefinition as PD } from '../../mol-util/param-definition';
+import { Bond } from '../../mol-model/structure';
 
 type Canvas3D = import('../canvas3d').Canvas3D
 type HoverEvent = import('../canvas3d').Canvas3D.HoverEvent
@@ -19,6 +21,17 @@ type ClickEvent = import('../canvas3d').Canvas3D.ClickEvent
 
 const enum InputEvent { Move, Click, Drag }
 
+const tmpPosA = Vec3();
+const tmpPos = Vec3();
+const tmpNorm = Vec3();
+
+export const Canvas3dInteractionHelperParams = {
+    maxFps: PD.Numeric(30, { min: 10, max: 60, step: 10 }),
+    preferAtomPixelPadding: PD.Numeric(3, { min: 0, max: 20, step: 1 }, { description: 'Number of extra pixels at which to prefer atoms over bonds.' }),
+};
+export type Canvas3dInteractionHelperParams = typeof Canvas3dInteractionHelperParams
+export type Canvas3dInteractionHelperProps = PD.Values<Canvas3dInteractionHelperParams>
+
 export class Canvas3dInteractionHelper {
     private ev = RxEventHelper.create();
 
@@ -48,6 +61,12 @@ export class Canvas3dInteractionHelper {
     private button: ButtonsType.Flag = ButtonsType.create(0);
     private modifiers: ModifiersKeys = ModifiersKeys.None;
 
+    readonly props: Canvas3dInteractionHelperProps;
+
+    setProps(props: Partial<Canvas3dInteractionHelperProps>) {
+        Object.assign(this.props, props);
+    }
+
     private identify(e: InputEvent, t: number) {
         const xyChanged = this.startX !== this.endX || this.startY !== this.endY;
 
@@ -70,7 +89,7 @@ export class Canvas3dInteractionHelper {
         }
 
         if (e === InputEvent.Click) {
-            const loci = this.getLoci(this.id);
+            const loci = this.getLoci(this.id, this.position);
             this.events.click.next({ current: loci, buttons: this.buttons, button: this.button, modifiers: this.modifiers, page: Vec2.create(this.endX, this.endY), position: this.position });
             this.prevLoci = loci;
             return;
@@ -78,13 +97,13 @@ export class Canvas3dInteractionHelper {
 
         if (!this.inside || this.currentIdentifyT !== t || !xyChanged || this.outsideViewport(this.endX, this.endY)) return;
 
-        const loci = this.getLoci(this.id);
+        const loci = this.getLoci(this.id, this.position);
         this.events.hover.next({ current: loci, buttons: this.buttons, button: this.button, modifiers: this.modifiers, page: Vec2.create(this.endX, this.endY), position: this.position });
         this.prevLoci = loci;
     }
 
     tick(t: number) {
-        if (this.inside && t - this.prevT > 1000 / this.maxFps) {
+        if (this.inside && t - this.prevT > 1000 / this.props.maxFps) {
             this.prevT = t;
             this.currentIdentifyT = t;
             this.identify(this.isInteracting ? InputEvent.Drag : InputEvent.Move, t);
@@ -144,18 +163,41 @@ export class Canvas3dInteractionHelper {
         );
     }
 
+    private getLoci(pickingId: PickingId | undefined, position: Vec3 | undefined) {
+        const { repr, loci } = this.lociGetter(pickingId);
+        if (position && repr && Bond.isLoci(loci) && loci.bonds.length === 2) {
+            const { aUnit, aIndex } = loci.bonds[0];
+            aUnit.conformation.position(aUnit.elements[aIndex], tmpPosA);
+            Vec3.sub(tmpNorm, this.camera.state.position, this.camera.state.target);
+            Vec3.projectPointOnPlane(tmpPos, position, tmpNorm, tmpPosA);
+            const pixelSize = this.camera.getPixelSize(tmpPos);
+            let radius = repr.theme.size.size(loci.bonds[0]) * (repr.props.sizeFactor ?? 1);
+            if (repr.props.lineSizeAttenuation === false) {
+                // divide by two to get radius
+                radius *= pixelSize / 2;
+            }
+            radius += this.props.preferAtomPixelPadding * pixelSize;
+            if (Vec3.distance(tmpPos, tmpPosA) < radius) {
+                return { repr, loci: Bond.toFirstStructureElementLoci(loci) };
+            }
+        }
+        return { repr, loci };
+    }
+
     dispose() {
         this.ev.dispose();
     }
 
-    constructor(private canvasIdentify: Canvas3D['identify'], private getLoci: Canvas3D['getLoci'], private input: InputObserver, private camera: Camera, private maxFps: number = 30) {
-        input.drag.subscribe(({x, y, buttons, button, modifiers }) => {
+    constructor(private canvasIdentify: Canvas3D['identify'], private lociGetter: Canvas3D['getLoci'], private input: InputObserver, private camera: Camera, props: Partial<Canvas3dInteractionHelperProps> = {}) {
+        this.props = { ...PD.getDefaultValues(Canvas3dInteractionHelperParams), ...props };
+
+        input.drag.subscribe(({ x, y, buttons, button, modifiers }) => {
             this.isInteracting = true;
             // console.log('drag');
             this.drag(x, y, buttons, button, modifiers);
         });
 
-        input.move.subscribe(({x, y, inside, buttons, button, modifiers }) => {
+        input.move.subscribe(({ x, y, inside, buttons, button, modifiers }) => {
             if (!inside || this.isInteracting) return;
             // console.log('move');
             this.move(x, y, buttons, button, modifiers);
@@ -166,7 +208,7 @@ export class Canvas3dInteractionHelper {
             this.leave();
         });
 
-        input.click.subscribe(({x, y, buttons, button, modifiers }) => {
+        input.click.subscribe(({ x, y, buttons, button, modifiers }) => {
             if (this.outsideViewport(x, y)) return;
             // console.log('click');
             this.click(x, y, buttons, button, modifiers);