3.8.2

Fix Polymer Chain Instance Coloring

.github/workflows/node.yml

@@ -9,12 +9,12 @@ jobs:
     - uses: actions/checkout@v2
     - uses: actions/setup-node@v2
       with:
-        node-version: 17
+        node-version: 16
     - 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
+      run: npm install --no-save "gl@^5.0.0" && xvfb-run --auto-servernum npm run jest
     - name: Build
       run: npm run build

CHANGELOG.md

@@ -6,6 +6,111 @@ Note that since we don't clearly distinguish between a public and private interf
 
 ## [Unreleased]
 
+## [v3.8.2] - 2022-05-22
+
+- Fix ``Scene.opacityAverage`` not taking xray shaded into account
+
+## [v3.8.1] - 2022-05-14
+
+- Fix issues with marking camera/handle helper (#433)
+- Fix issues with array uniforms when running with headless-gl
+- Fix Polymer Chain Instance coloring
+- Improve performance of scene marker/opacity average calculation
+
+## [v3.8.0] - 2022-04-30
+
+- Add support for outlines around transparent objects
+- Improve per-group transparency when wboit is switched off
+- Improve ``ColorTheme`` typing with ``ColorType`` generic.
+    - Defaults to ``ColorTypeLocation``
+    - Set when using ``ColorTypeDirect`` or ``ColorTypeGrid``
+- Fix case handling of ``struct_conf`` mmCIF enumeration field (#425)
+- Fix ``allowTransparentBackfaces`` for per-group transparency
+- Fix ``FormatRegistry.isApplicable`` returning true for unregistered formats
+- Fix: handle building of ``GridLookup3D`` with zero cell size
+- Fix ``ignoreLight`` for direct-volume rendering with webgl1
+- Fix (non-black) outlines when using transparent background
+
+## [v3.7.0] - 2022-04-13
+
+- Fix ``xrayShaded`` for texture-mesh geometries
+- [Breaking] Change ``allowTransparentBackfaces`` to ``transparentBackfaces`` with options ``off``, ``on``, ``opaque``. This was only added in 3.6.0, so allowing a breaking change here.
+    - ``off``: don't show (default)
+    - ``on``: show with transparency
+    - ``opaque``: show fully opaque
+- Add option to disable file drop overlay.
+
+## [v3.6.2] - 2022-04-05
+
+- ModelServer ligand queries: fixes for alternate locations, additional atoms & UNL ligand
+- React 18 friendly ``useBehavior`` hook.
+
+## [v3.6.1] - 2022-04-03
+
+- Fix React18 related UI regressions.
+
+## [v3.6.0] - 2022-04-03
+
+- Check that model and coordinates have same element count when creating a trajectory
+- Fix aromatic rings assignment: do not mix flags and planarity test
+- Improve bonds assignment of coarse grained models: check for IndexPairBonds and exhaustive StructConn
+- Fix unit mapping in bondedAtomicPairs MolScript query
+- Improve pdb parsing: handle non unique atom and chain names (fixes #156)
+- Fix volume streaming for entries with multiple contour lists
+- Add ``allowTransparentBackfaces`` parameter to support double-sided rendering of transparent geometries
+- Fix handling of case insensitive mmCIF enumeration fields (including entity.type)
+- Fix ``disable-wboit`` Viewer GET param
+- Add support for React 18.
+    - Used by importing ``createPluginUI`` from ``mol-plugin-ui/react18``;
+    - In Mol* 4.0, React 18 will become the default option.
+
+## [v3.5.0] - 2022-03-25
+
+- Fix issues with bounding-sphere & color-smoothing (mostly for small geometries)
+- Support BCIF => CIF conversion in ``cif2bcif`` CLI tool
+
+## [v3.4.0] - 2022-03-13
+
+- Fix handling of mmcif with empty ``label_*`` fields
+- Improve saccharide detection (compare against list from CCD)
+- Fix legend label of hydrophobicity color theme
+- Add ``LoadTrajectory`` action
+- Add ``CustomImportControls`` to left panel
+- Add Zenodo import extension (load structures, trajectories, volumes, and zip files)
+- Fix loading of some compressed files within sessions
+- Fix wrong element assignment for atoms with Charmm ion names
+- Fix handling of empty symmetry cell data
+- Add support for ``trr`` and ``nctraj`` coordinates files
+- Add support for ``prmtop`` and ``top`` topology files
+
+## [v3.3.1] - 2022-02-27
+
+- Fix issue with unit boundary reuse (do at visual level instead)
+- Add option to ignore ions for inter-unit bond computation
+
+## [v3.3.0] - 2022-02-27
+
+- Fix parsing contour-level from emdb v3 header files
+- Fix invalid CSS (#376)
+- Fix "texture not renderable" & "texture not bound" warnings (#319)
+- Fix visual for bonds between two aromatic rings
+- Fix visual for delocalized bonds (parsed from mmcif and mol2)
+- Fix ring computation algorithm
+- Add ``UnitResonance`` property with info about delocalized triplets
+- Resolve marking in main renderer loop to improve overall performance
+- Use ``throttleTime`` instead of ``debounceTime`` in sequence viewer for better responsiveness
+- Change line geometry default ``scaleFactor`` to 2 (3 is too big after fixing line rendering)
+- Trajectory animation performance improvements
+    - Reuse ``Model.CoarseGrained`` for coordinate trajectories
+    - Avoid calculating ``InterUnitBonds`` when ``Structure.parent`` ones are empty
+    - Reuse unit boundary if sphere has not changed too much
+    - Don't show 'inter-bond' and 'element-cross' visuals in line representations of polymerAndLigand preset
+- Fix additional mononucleotides detected as polymer components
+- Fix and improve ``canRemap`` handling in ``IntraUnitBonds``
+- Reuse occlusion for secondary passes during multi-sampling
+- Check if marking passes are needed before doing them
+- Add ``resolutionScale`` parameter to allow trading quality of occlusion for performance
+
 ## [v3.2.0] - 2022-02-17
 
 - Rename "best database mapping" to "SIFTS Mapping"

README.md

@@ -120,6 +120,9 @@ and navigate to `build/viewer`
 
     node --max-old-space-size=4096 lib/commonjs/cli/chem-comp-dict/create-ions.js src/mol-model/structure/model/types/ions.ts
 
+**Saccharide names**
+
+    node --max-old-space-size=4096 lib/commonjs/cli/chem-comp-dict/create-saccharides.js src/mol-model/structure/model/types/saccharides.ts
 
 **GraphQL schemas**
 
@@ -138,7 +141,7 @@ and navigate to `build/viewer`
 
     export NODE_PATH="lib"; node build/state-docs
 
-**Convert any CIF to BinaryCIF**
+**Convert any CIF to BinaryCIF (or vice versa)**
 
     node lib/commonjs/servers/model/preprocess -i file.cif -ob file.bcif
 
@@ -148,6 +151,11 @@ Or
 
     node lib/commonjs/cli/cif2bcif
 
+E.g.
+ 
+    node lib/commonjs/cli/cif2bcif src.cif out.bcif.gz
+    node lib/commonjs/cli/cif2bcif src.bcif.gz out.cif
+
 ## Development
 
 ### Installation

docs/file-formats.md

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

docs/interesting-pdb-entries.md

@@ -13,6 +13,7 @@
     * DZ has C1 instead of N1 (e.g. 6I4N)
     * DP has N5 instead of C5 and C7 instead of N7 (e.g. 6I4N)
 * Beta & Gamma peptides (e.g. 1GAC, 6PQF)
+* Helices of D-amino acids (e.g. 7QDI)
 * Mixed (heterogeneous) all-atom/trace-only RNA model (1JGQ)
 * Polymers with residues with missing trace atoms (e.g. 2QFJ)
 * Modified RNA bases (1y26, 5L4O)
@@ -34,6 +35,14 @@
     * ACE (many, e.g. 5AGU, 1E1X)
     * ACY in 7ABY
     * NH2 (many, e.g. 6Y13)
+* Ligands with many rings
+    * STU (e.g. 1U59) - many fused rings
+    * HT (e.g. 127D) - rings connected by a single bond
+    * J2C (e.g. 7EFJ) - rings connected by a single atom
+    * RBF (e.g. 7QF2) - three linearly fused rings
+    * TA1 (e.g. 1JFF) - many fused rings (incl. a 8-member rings)
+    * BPA (e.g. 1JDG) - many fused rings
+    * CLR (e.g. 3GKI) - four fused rings
 
 Assembly symmetries
 * 5M30 (Assembly 1, C3 local and pseudo)

package.json

@@ -1,6 +1,6 @@
 {
   "name": "molstar",
-  "version": "3.2.0",
+  "version": "3.8.2",
   "description": "A comprehensive macromolecular library.",
   "homepage": "https://github.com/molstar/molstar#readme",
   "repository": {
@@ -92,40 +92,44 @@
   "license": "MIT",
   "devDependencies": {
     "@graphql-codegen/add": "^3.1.1",
-    "@graphql-codegen/cli": "^2.5.0",
+    "@graphql-codegen/cli": "^2.6.2",
     "@graphql-codegen/time": "^3.1.1",
-    "@graphql-codegen/typescript": "^2.4.3",
+    "@graphql-codegen/typescript": "^2.4.11",
     "@graphql-codegen/typescript-graphql-files-modules": "^2.1.1",
-    "@graphql-codegen/typescript-graphql-request": "^4.3.4",
-    "@graphql-codegen/typescript-operations": "^2.2.4",
+    "@graphql-codegen/typescript-graphql-request": "^4.4.8",
+    "@graphql-codegen/typescript-operations": "^2.4.0",
     "@types/cors": "^2.8.12",
     "@types/gl": "^4.1.0",
-    "@types/jest": "^27.4.0",
-    "@typescript-eslint/eslint-plugin": "^5.10.2",
-    "@typescript-eslint/parser": "^5.10.2",
+    "@types/jest": "^27.5.1",
+    "@types/react": "^18.0.9",
+    "@types/react-dom": "^18.0.4",
+    "@typescript-eslint/eslint-plugin": "^5.25.0",
+    "@typescript-eslint/parser": "^5.25.0",
     "benchmark": "^2.1.4",
-    "concurrently": "^7.0.0",
-    "cpx2": "^4.1.2",
+    "concurrently": "^7.2.0",
+    "cpx2": "^4.2.0",
     "crypto-browserify": "^3.12.0",
-    "css-loader": "^6.6.0",
-    "eslint": "^8.8.0",
+    "css-loader": "^6.7.1",
+    "eslint": "^8.16.0",
     "extra-watch-webpack-plugin": "^1.0.3",
     "file-loader": "^6.2.0",
-    "fs-extra": "^10.0.0",
-    "graphql": "^16.3.0",
+    "fs-extra": "^10.1.0",
+    "graphql": "^16.5.0",
     "http-server": "^14.1.0",
-    "jest": "^27.5.0",
-    "mini-css-extract-plugin": "^2.5.3",
+    "jest": "^28.1.0",
+    "mini-css-extract-plugin": "^2.6.0",
     "path-browserify": "^1.0.1",
     "raw-loader": "^4.0.2",
-    "sass": "^1.49.7",
-    "sass-loader": "^12.4.0",
-    "simple-git": "^3.1.1",
+    "react": "^18.1.0",
+    "react-dom": "^18.1.0",
+    "sass": "^1.52.1",
+    "sass-loader": "^13.0.0",
+    "simple-git": "^3.7.1",
     "stream-browserify": "^3.0.0",
     "style-loader": "^3.3.1",
-    "ts-jest": "^27.1.3",
-    "typescript": "^4.5.5",
-    "webpack": "^5.68.0",
+    "ts-jest": "^28.0.2",
+    "typescript": "^4.6.4",
+    "webpack": "^5.72.1",
     "webpack-cli": "^4.9.2"
   },
   "dependencies": {
@@ -133,28 +137,26 @@
     "@types/benchmark": "^2.1.1",
     "@types/compression": "1.7.2",
     "@types/express": "^4.17.13",
-    "@types/node": "^16.11.22",
-    "@types/node-fetch": "^2.5.12",
-    "@types/react": "^17.0.39",
-    "@types/react-dom": "^17.0.11",
+    "@types/node": "^16.11.36",
+    "@types/node-fetch": "^2.6.1",
     "@types/swagger-ui-dist": "3.30.1",
     "argparse": "^2.0.1",
-    "body-parser": "^1.19.1",
+    "body-parser": "^1.20.0",
     "compression": "^1.7.4",
     "cors": "^2.8.5",
-    "express": "^4.17.2",
+    "express": "^4.18.1",
     "h264-mp4-encoder": "^1.0.12",
-    "immer": "^9.0.12",
+    "immer": "^9.0.14",
     "immutable": "^4.0.0",
     "node-fetch": "^2.6.7",
-    "rxjs": "^7.5.2",
-    "swagger-ui-dist": "^4.5.0",
-    "tslib": "^2.3.1",
+    "rxjs": "^7.5.5",
+    "swagger-ui-dist": "^4.11.1",
+    "tslib": "^2.4.0",
     "util.promisify": "^1.1.1",
     "xhr2": "^0.2.1"
   },
   "peerDependencies": {
-    "react": "^17.0.2",
-    "react-dom": "^17.0.2"
+    "react": "^18.1.0 || ^17.0.2 || ^16.14.0",
+    "react-dom": "^18.1.0 || ^17.0.2 || ^16.14.0"
   }
 }

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 { createPluginUI } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { PluginLayoutControlsDisplay } from '../../mol-plugin/layout';
 import { DefaultPluginUISpec, PluginUISpec } from '../../mol-plugin-ui/spec';

src/apps/docking-viewer/viewport.tsx

@@ -44,10 +44,11 @@ function occlusionStyle(plugin: PluginContext) {
         postprocessing: {
             ...plugin.canvas3d!.props.postprocessing,
             occlusion: { name: 'on', params: {
-                samples: 64,
-                radius: 8,
-                bias: 1.0,
-                blurKernelSize: 13
+                bias: 0.8,
+                blurKernelSize: 15,
+                radius: 5,
+                samples: 32,
+                resolutionScale: 1
             } },
             outline: { name: 'on', params: {
                 scale: 1.0,

src/apps/viewer/app.ts

@@ -17,20 +17,22 @@ import { ModelExport } from '../../extensions/model-export';
 import { Mp4Export } from '../../extensions/mp4-export';
 import { PDBeStructureQualityReport } from '../../extensions/pdbe';
 import { RCSBAssemblySymmetry, RCSBValidationReport } from '../../extensions/rcsb';
+import { ZenodoImport } from '../../extensions/zenodo';
 import { Volume } from '../../mol-model/volume';
 import { DownloadStructure, PdbDownloadProvider } from '../../mol-plugin-state/actions/structure';
 import { DownloadDensity } from '../../mol-plugin-state/actions/volume';
 import { PresetTrajectoryHierarchy } from '../../mol-plugin-state/builder/structure/hierarchy-preset';
 import { PresetStructureRepresentations, StructureRepresentationPresetProvider } from '../../mol-plugin-state/builder/structure/representation-preset';
 import { DataFormatProvider } from '../../mol-plugin-state/formats/provider';
-import { BuildInStructureFormat } from '../../mol-plugin-state/formats/structure';
+import { BuiltInTopologyFormat } from '../../mol-plugin-state/formats/topology';
+import { BuiltInCoordinatesFormat } from '../../mol-plugin-state/formats/coordinates';
 import { BuiltInTrajectoryFormat } from '../../mol-plugin-state/formats/trajectory';
 import { BuildInVolumeFormat } from '../../mol-plugin-state/formats/volume';
 import { createVolumeRepresentationParams } from '../../mol-plugin-state/helpers/volume-representation-params';
 import { PluginStateObject } from '../../mol-plugin-state/objects';
 import { StateTransforms } from '../../mol-plugin-state/transforms';
 import { TrajectoryFromModelAndCoordinates } from '../../mol-plugin-state/transforms/model';
-import { createPluginUI } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { DefaultPluginUISpec, PluginUISpec } from '../../mol-plugin-ui/spec';
 import { PluginCommands } from '../../mol-plugin/commands';
@@ -63,6 +65,7 @@ const Extensions = {
     'mp4-export': PluginSpec.Behavior(Mp4Export),
     'geo-export': PluginSpec.Behavior(GeometryExport),
     'ma-quality-assessment': PluginSpec.Behavior(MAQualityAssessment),
+    'zenodo-import': PluginSpec.Behavior(ZenodoImport),
 };
 
 const DefaultViewerOptions = {
@@ -453,11 +456,11 @@ export interface VolumeIsovalueInfo {
 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 },
+    | { kind: 'topology-url', url: string, format: BuiltInTopologyFormat, isBinary?: boolean }
+    | { kind: 'topology-data', data: string | number[] | ArrayBuffer | Uint8Array, format: BuiltInTopologyFormat },
     modelLabel?: string,
-    coordinates: { kind: 'coordinates-url', url: string, format: BuildInStructureFormat, isBinary?: boolean }
-    | { kind: 'coordinates-data', data: string | number[] | ArrayBuffer | Uint8Array, format: BuildInStructureFormat },
+    coordinates: { kind: 'coordinates-url', url: string, format: BuiltInCoordinatesFormat, isBinary?: boolean }
+    | { kind: 'coordinates-data', data: string | number[] | ArrayBuffer | Uint8Array, format: BuiltInCoordinatesFormat },
     coordinatesLabel?: string,
     preset?: keyof PresetTrajectoryHierarchy
 }

src/apps/viewer/index.html

@@ -71,7 +71,7 @@
                 pixelScale: parseFloat(pixelScale) || 1,
                 pickScale: parseFloat(pickScale) || 0.25,
                 pickPadding: isNaN(parseFloat(pickPadding)) ? 1 : parseFloat(pickPadding),
-                enableWboit: disableWboit ? true : void 0, // use default value if disable-wboit is not set
+                enableWboit: disableWboit ? false : void 0, // use default value if disable-wboit is not set
                 preferWebgl1: preferWebgl1,
             }).then(viewer => {
                 var snapshotId = getParam('snapshot-id', '[^&]+').trim();

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

@@ -1,8 +1,9 @@
 #!/usr/bin/env node
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Josh McMenemy <josh.mcmenemy@gmail.com>
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
 import * as argparse from 'argparse';
@@ -31,11 +32,11 @@ function extractIonNames(ccd: DatabaseCollection<CCD_Schema>) {
 
 function writeIonNamesFile(filePath: string, ionNames: string[]) {
     const output = `/**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * Code-generated ion names params file. Names extracted from CCD components.
  *
- * @author molstar/chem-comp-dict/create-table cli
+ * @author molstar/chem-comp-dict/create-ions cli
  */
 
 export const IonNames = new Set(${JSON.stringify(ionNames).replace(/"/g, "'").replace(/,/g, ', ')});

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

@@ -0,0 +1,77 @@
+#!/usr/bin/env node
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import * as argparse from 'argparse';
+import * as path from 'path';
+import util from 'util';
+import fs from 'fs';
+require('util.promisify').shim();
+const writeFile = util.promisify(fs.writeFile);
+
+import { DatabaseCollection } from '../../mol-data/db';
+import { CCD_Schema } from '../../mol-io/reader/cif/schema/ccd';
+import { ensureDataAvailable, readCCD } from './util';
+
+function extractSaccharideNames(ccd: DatabaseCollection<CCD_Schema>) {
+    const saccharideNames: string[] = [];
+    for (const k in ccd) {
+        const { chem_comp } = ccd[k];
+        const type = chem_comp.type.value(0).toUpperCase();
+        if (type.includes('SACCHARIDE')) {
+            saccharideNames.push(chem_comp.id.value(0));
+        }
+    }
+    // these are extra saccharides that don't have SACCHARIDE in their type
+    saccharideNames.push(
+        'UMQ', // UNDECYL-MALTOSIDE, via GlyFinder
+        'SQD', // SULFOQUINOVOSYLDIACYLGLYCEROL, via GlyFinder
+    );
+    return saccharideNames;
+}
+
+function writeSaccharideNamesFile(filePath: string, ionNames: string[]) {
+    const output = `/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Code-generated ion names params file. Names extracted from CCD components.
+ *
+ * @author molstar/cli/chem-comp-dict/create-saccharides
+ */
+
+export const SaccharideNames = new Set(${JSON.stringify(ionNames).replace(/"/g, "'").replace(/,/g, ', ')});
+`;
+    writeFile(filePath, output);
+}
+
+async function run(out: string, forceDownload = false) {
+    await ensureDataAvailable(forceDownload);
+    const ccd = await readCCD();
+    const saccharideNames = extractSaccharideNames(ccd);
+    if (!fs.existsSync(path.dirname(out))) {
+        fs.mkdirSync(path.dirname(out));
+    }
+    writeSaccharideNamesFile(out, saccharideNames);
+}
+
+const parser = new argparse.ArgumentParser({
+    add_help: true,
+    description: 'Extract and save SaccharideNames from CCD.'
+});
+parser.add_argument('out', {
+    help: 'Generated file output path.'
+});
+parser.add_argument('--forceDownload', '-f', {
+    action: 'store_true',
+    help: 'Force download of CCD and PVCD.'
+});
+interface Args {
+    out: string,
+    forceDownload?: boolean,
+}
+const args: Args = parser.parse_args();
+
+run(args.out, args.forceDownload);

src/cli/cif2bcif/converter.ts

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

src/cli/cif2bcif/index.ts

@@ -18,7 +18,7 @@ async function process(srcPath: string, outPath: string, configPath?: string, fi
     const config = configPath ? JSON.parse(fs.readFileSync(configPath, 'utf8')) : void 0;
     const filter = filterPath ? fs.readFileSync(filterPath, 'utf8') : void 0;
 
-    const res = await convert(srcPath, false, config, filter);
+    const res = await convert(srcPath, srcPath.toLowerCase().indexOf('.bcif') > 0, config, filter);
     await write(outPath, res);
 }
 
@@ -38,13 +38,13 @@ function run(args: Args) {
 
 const parser = new argparse.ArgumentParser({
     add_help: true,
-    description: 'Convert any CIF file to a BCIF file'
+    description: 'Convert any BCIF file to a CIF file or vice versa'
 });
 parser.add_argument('src', {
-    help: 'Source CIF path'
+    help: 'Source file path'
 });
 parser.add_argument('out', {
-    help: 'Output BCIF path'
+    help: 'Output file path'
 });
 parser.add_argument('-c', '--config', {
     help: 'Optional encoding strategy/precision config path',

src/cli/cifschema/index.ts

@@ -161,7 +161,7 @@ const MMCIF_DIC_URL = 'http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.
 const IHM_DIC_PATH = `${DIC_DIR}/ihm-extension.dic`;
 const IHM_DIC_URL = 'https://raw.githubusercontent.com/ihmwg/IHM-dictionary/master/ihm-extension.dic';
 const MA_DIC_PATH = `${DIC_DIR}/ma-extension.dic`;
-const MA_DIC_URL = 'https://raw.githubusercontent.com/ihmwg/MA-dictionary/master/mmcif_ma.dic';
+const MA_DIC_URL = 'https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic';
 
 const CIF_CORE_DIC_PATH = `${DIC_DIR}/cif_core.dic`;
 const CIF_CORE_DIC_URL = 'https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic';

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

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -13,15 +13,17 @@ export function getFieldType(type: string, description: string, values?: string[
     switch (type) {
         // mmCIF
         case 'code':
-        case 'ucode':
         case 'line':
-        case 'uline':
         case 'text':
         case 'char':
-        case 'uchar3':
-        case 'uchar1':
         case 'boolean':
             return values && values.length ? EnumCol(values, 'str', description) : StrCol(description);
+        case 'ucode':
+        case 'uline':
+        case 'uchar3':
+        case 'uchar1':
+            // only force lower-case for enums
+            return values && values.length ? EnumCol(values.map(x => x.toLowerCase()), 'lstr', description) : StrCol(description);
         case 'aliasname':
         case 'name':
         case 'idname':
@@ -49,6 +51,7 @@ export function getFieldType(type: string, description: string, values?: string[
         case 'operation_expression':
         case 'point_symmetry':
         case '4x3_matrix':
+        case '3x4_matrix':
         case '3x4_matrices':
         case 'point_group':
         case 'point_group_helical':

src/cli/cifschema/util/generate.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -10,7 +10,7 @@ import { FieldPath } from '../../../mol-io/reader/cif/schema';
 
 function header(name: string, info: string, moldataImportPath: string) {
     return `/**
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * Code-generated '${name}' schema file. ${info}
  *
@@ -35,13 +35,17 @@ function getTypeShorthands(schema: Database, fields?: Filter) {
         const { columns } = schema.tables[table];
         Object.keys(columns).forEach(columnName => {
             if (fields && !fields[table][columnName]) return;
-            types.add(schema.tables[table].columns[columnName].type);
+            const col = schema.tables[table].columns[columnName];
+            if (col.type === 'enum') types.add(col.subType);
+            types.add(col.type);
         });
     });
     const shorthands: string[] = [];
     types.forEach(type => {
         switch (type) {
             case 'str': shorthands.push('const str = Schema.str;'); break;
+            case 'ustr': shorthands.push('const ustr = Schema.ustr;'); break;
+            case 'lstr': shorthands.push('const lstr = Schema.lstr;'); break;
             case 'int': shorthands.push('const int = Schema.int;'); break;
             case 'float': shorthands.push('const float = Schema.float;'); break;
             case 'coord': shorthands.push('const coord = Schema.coord;'); break;

src/cli/cifschema/util/schema.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -29,8 +29,8 @@ export function FloatCol(description: string): FloatCol { return { type: 'float'
 export type CoordCol = { type: 'coord' } & BaseCol
 export function CoordCol(description: string): CoordCol { return { type: 'coord', description }; }
 
-export type EnumCol = { type: 'enum', subType: 'int' | 'str', values: string[] } & BaseCol
-export function EnumCol(values: string[], subType: 'int' | 'str', description: string): EnumCol {
+export type EnumCol = { type: 'enum', subType: 'int' | 'str' | 'ustr' | 'lstr', values: string[] } & BaseCol
+export function EnumCol(values: string[], subType: 'int' | 'str' | 'ustr' | 'lstr', description: string): EnumCol {
     return { type: 'enum', description, values, subType };
 }
 

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 { createPluginUI } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { DefaultPluginUISpec } from '../../mol-plugin-ui/spec';
 import { PluginCommands } from '../../mol-plugin/commands';
@@ -80,20 +80,24 @@ export class AlphaOrbitalsExample {
 
         this.plugin.managers.interactivity.setProps({ granularity: 'element' });
 
-        if (!canComputeGrid3dOnGPU(this.plugin.canvas3d?.webgl)) {
-            PluginCommands.Toast.Show(this.plugin, {
-                title: 'Error',
-                message: `Browser/device does not support required WebGL extension (OES_texture_float).`
+        this.plugin.behaviors.canvas3d.initialized.subscribe(init => {
+            if (!init) return;
+
+            if (!canComputeGrid3dOnGPU(this.plugin.canvas3d?.webgl)) {
+                PluginCommands.Toast.Show(this.plugin, {
+                    title: 'Error',
+                    message: `Browser/device does not support required WebGL extension (OES_texture_float).`
+                });
+                return;
+            }
+
+            this.load({
+                moleculeSdf: DemoMoleculeSDF,
+                ...DemoOrbitals
             });
-            return;
-        }
 
-        this.load({
-            moleculeSdf: DemoMoleculeSDF,
-            ...DemoOrbitals
+            mountControls(this, document.getElementById('controls')!);
         });
-
-        mountControls(this, document.getElementById('controls')!);
     }
 
     readonly params = new BehaviorSubject<ParamDefinition.For<Params>>({} as any);

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 { createPluginUI } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { DefaultPluginUISpec } from '../../mol-plugin-ui/spec';
 import { PluginCommands } from '../../mol-plugin/commands';

src/examples/lighting/index.ts

@@ -6,7 +6,7 @@
 
 import { Canvas3DProps } from '../../mol-canvas3d/canvas3d';
 import { BuiltInTrajectoryFormat } from '../../mol-plugin-state/formats/trajectory';
-import { createPluginUI } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { DefaultPluginUISpec } from '../../mol-plugin-ui/spec';
 import { PluginCommands } from '../../mol-plugin/commands';
@@ -24,7 +24,7 @@ const Canvas3DPresets = {
     illustrative: {
         canvas3d: <Preset>{
             postprocessing: {
-                occlusion: { name: 'on', params: { samples: 32, radius: 6, bias: 1.4, blurKernelSize: 15 } },
+                occlusion: { name: 'on', params: { samples: 32, radius: 6, bias: 1.4, blurKernelSize: 15, resolutionScale: 1 } },
                 outline: { name: 'on', params: { scale: 1, threshold: 0.33, color: Color(0x000000) } }
             },
             renderer: {
@@ -36,7 +36,7 @@ const Canvas3DPresets = {
     occlusion: {
         canvas3d: <Preset>{
             postprocessing: {
-                occlusion: { name: 'on', params: { samples: 32, radius: 6, bias: 1.4, blurKernelSize: 15 } },
+                occlusion: { name: 'on', params: { samples: 32, radius: 6, bias: 1.4, blurKernelSize: 15, resolutionScale: 1 } },
                 outline: { name: 'off', params: {} }
             },
             renderer: {

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 { createPluginUI } from '../../mol-plugin-ui';
+import { createPluginUI } from '../../mol-plugin-ui/react18';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
 import { DefaultPluginUISpec } from '../../mol-plugin-ui/spec';
 import { CreateVolumeStreamingInfo, InitVolumeStreaming } from '../../mol-plugin/behavior/dynamic/volume-streaming/transformers';

src/extensions/cellpack/model.ts

@@ -32,6 +32,7 @@ import { Color } from '../../mol-util/color';
 import { objectForEach } from '../../mol-util/object';
 import { readFromFile } from '../../mol-util/data-source';
 import { ColorNames } from '../../mol-util/color/names';
+import { createBasic } from '../../mol-model-formats/structure/basic/schema';
 
 function getCellPackModelUrl(fileName: string, baseUrl: string) {
     return `${baseUrl}/results/${fileName}`;
@@ -310,7 +311,8 @@ async function getCurve(plugin: PluginContext, name: string, ingredient: Ingredi
     const cif = getCifCurve(name, transforms, model);
     const curveModelTask = Task.create('Curve Model', async ctx => {
         const format = MmcifFormat.fromFrame(cif);
-        const models = await createModels(format.data.db, format, ctx);
+        const basic = createBasic(format.data.db, true);
+        const models = await createModels(basic, format, ctx);
         return models.representative;
     });
 

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

@@ -11,149 +11,248 @@ import { Location } from '../../../mol-model/location';
 import { CustomProperty } from '../../../mol-model-props/common/custom-property';
 import { ColorTheme } from '../../../mol-theme/color';
 import { ThemeDataContext } from '../../../mol-theme/theme';
-import { Color } from '../../../mol-util/color';
+import { Color, ColorMap } from '../../../mol-util/color';
+import { getColorMapParams } from '../../../mol-util/color/params';
 import { ParamDefinition as PD } from '../../../mol-util/param-definition';
 import { TableLegend } from '../../../mol-util/legend';
-import { iterableToArray } from '../../../mol-data/util';
+import { ObjectKeys } from '../../../mol-util/type-helpers';
 
-const DefaultColor = Color(0xCCCCCC);
 const Description = 'Assigns colors to confal pyramids';
+
+const DefaultClassColors = {
+    A: 0xFFC1C1,
+    B: 0xC8CFFF,
+    BII: 0x0059DA,
+    miB: 0x3BE8FB,
+    Z: 0x01F60E,
+    IC: 0xFA5CFB,
+    OPN: 0xE90000,
+    SYN: 0xFFFF01,
+    N: 0xF2F2F2,
+};
 const ErrorColor = Color(0xFFA10A);
 
-type ConformerClasses = 'A' | 'B' | 'BII' | 'miB' | 'Z' | 'IC' | 'OPN' | 'SYN' | 'N';
+const PyramidsColors = ColorMap({
+    NANT_Upr: DefaultClassColors.N,
+    NANT_Lwr: DefaultClassColors.N,
+    AA00_Upr: DefaultClassColors.A,
+    AA00_Lwr: DefaultClassColors.A,
+    AA02_Upr: DefaultClassColors.A,
+    AA02_Lwr: DefaultClassColors.A,
+    AA03_Upr: DefaultClassColors.A,
+    AA03_Lwr: DefaultClassColors.A,
+    AA04_Upr: DefaultClassColors.A,
+    AA04_Lwr: DefaultClassColors.A,
+    AA08_Upr: DefaultClassColors.A,
+    AA08_Lwr: DefaultClassColors.A,
+    AA09_Upr: DefaultClassColors.A,
+    AA09_Lwr: DefaultClassColors.A,
+    AA01_Upr: DefaultClassColors.A,
+    AA01_Lwr: DefaultClassColors.A,
+    AA05_Upr: DefaultClassColors.A,
+    AA05_Lwr: DefaultClassColors.A,
+    AA06_Upr: DefaultClassColors.A,
+    AA06_Lwr: DefaultClassColors.A,
+    AA10_Upr: DefaultClassColors.A,
+    AA10_Lwr: DefaultClassColors.A,
+    AA11_Upr: DefaultClassColors.A,
+    AA11_Lwr: DefaultClassColors.A,
+    AA07_Upr: DefaultClassColors.A,
+    AA07_Lwr: DefaultClassColors.A,
+    AA12_Upr: DefaultClassColors.A,
+    AA12_Lwr: DefaultClassColors.A,
+    AA13_Upr: DefaultClassColors.A,
+    AA13_Lwr: DefaultClassColors.A,
+    AB01_Upr: DefaultClassColors.A,
+    AB01_Lwr: DefaultClassColors.B,
+    AB02_Upr: DefaultClassColors.A,
+    AB02_Lwr: DefaultClassColors.B,
+    AB03_Upr: DefaultClassColors.A,
+    AB03_Lwr: DefaultClassColors.B,
+    AB04_Upr: DefaultClassColors.A,
+    AB04_Lwr: DefaultClassColors.B,
+    AB05_Upr: DefaultClassColors.A,
+    AB05_Lwr: DefaultClassColors.B,
+    BA01_Upr: DefaultClassColors.B,
+    BA01_Lwr: DefaultClassColors.A,
+    BA05_Upr: DefaultClassColors.B,
+    BA05_Lwr: DefaultClassColors.A,
+    BA09_Upr: DefaultClassColors.B,
+    BA09_Lwr: DefaultClassColors.A,
+    BA08_Upr: DefaultClassColors.BII,
+    BA08_Lwr: DefaultClassColors.A,
+    BA10_Upr: DefaultClassColors.B,
+    BA10_Lwr: DefaultClassColors.A,
+    BA13_Upr: DefaultClassColors.BII,
+    BA13_Lwr: DefaultClassColors.A,
+    BA16_Upr: DefaultClassColors.BII,
+    BA16_Lwr: DefaultClassColors.A,
+    BA17_Upr: DefaultClassColors.BII,
+    BA17_Lwr: DefaultClassColors.A,
+    BB00_Upr: DefaultClassColors.B,
+    BB00_Lwr: DefaultClassColors.B,
+    BB01_Upr: DefaultClassColors.B,
+    BB01_Lwr: DefaultClassColors.B,
+    BB17_Upr: DefaultClassColors.B,
+    BB17_Lwr: DefaultClassColors.B,
+    BB02_Upr: DefaultClassColors.B,
+    BB02_Lwr: DefaultClassColors.B,
+    BB03_Upr: DefaultClassColors.B,
+    BB03_Lwr: DefaultClassColors.B,
+    BB11_Upr: DefaultClassColors.B,
+    BB11_Lwr: DefaultClassColors.B,
+    BB16_Upr: DefaultClassColors.B,
+    BB16_Lwr: DefaultClassColors.B,
+    BB04_Upr: DefaultClassColors.B,
+    BB04_Lwr: DefaultClassColors.BII,
+    BB05_Upr: DefaultClassColors.B,
+    BB05_Lwr: DefaultClassColors.BII,
+    BB07_Upr: DefaultClassColors.BII,
+    BB07_Lwr: DefaultClassColors.BII,
+    BB08_Upr: DefaultClassColors.BII,
+    BB08_Lwr: DefaultClassColors.BII,
+    BB10_Upr: DefaultClassColors.miB,
+    BB10_Lwr: DefaultClassColors.miB,
+    BB12_Upr: DefaultClassColors.miB,
+    BB12_Lwr: DefaultClassColors.miB,
+    BB13_Upr: DefaultClassColors.miB,
+    BB13_Lwr: DefaultClassColors.miB,
+    BB14_Upr: DefaultClassColors.miB,
+    BB14_Lwr: DefaultClassColors.miB,
+    BB15_Upr: DefaultClassColors.miB,
+    BB15_Lwr: DefaultClassColors.miB,
+    BB20_Upr: DefaultClassColors.miB,
+    BB20_Lwr: DefaultClassColors.miB,
+    IC01_Upr: DefaultClassColors.IC,
+    IC01_Lwr: DefaultClassColors.IC,
+    IC02_Upr: DefaultClassColors.IC,
+    IC02_Lwr: DefaultClassColors.IC,
+    IC03_Upr: DefaultClassColors.IC,
+    IC03_Lwr: DefaultClassColors.IC,
+    IC04_Upr: DefaultClassColors.IC,
+    IC04_Lwr: DefaultClassColors.IC,
+    IC05_Upr: DefaultClassColors.IC,
+    IC05_Lwr: DefaultClassColors.IC,
+    IC06_Upr: DefaultClassColors.IC,
+    IC06_Lwr: DefaultClassColors.IC,
+    IC07_Upr: DefaultClassColors.IC,
+    IC07_Lwr: DefaultClassColors.IC,
+    OP01_Upr: DefaultClassColors.OPN,
+    OP01_Lwr: DefaultClassColors.OPN,
+    OP02_Upr: DefaultClassColors.OPN,
+    OP02_Lwr: DefaultClassColors.OPN,
+    OP03_Upr: DefaultClassColors.OPN,
+    OP03_Lwr: DefaultClassColors.OPN,
+    OP04_Upr: DefaultClassColors.OPN,
+    OP04_Lwr: DefaultClassColors.OPN,
+    OP05_Upr: DefaultClassColors.OPN,
+    OP05_Lwr: DefaultClassColors.OPN,
+    OP06_Upr: DefaultClassColors.OPN,
+    OP06_Lwr: DefaultClassColors.OPN,
+    OP07_Upr: DefaultClassColors.OPN,
+    OP07_Lwr: DefaultClassColors.OPN,
+    OP08_Upr: DefaultClassColors.OPN,
+    OP08_Lwr: DefaultClassColors.OPN,
+    OP09_Upr: DefaultClassColors.OPN,
+    OP09_Lwr: DefaultClassColors.OPN,
+    OP10_Upr: DefaultClassColors.OPN,
+    OP10_Lwr: DefaultClassColors.OPN,
+    OP11_Upr: DefaultClassColors.OPN,
+    OP11_Lwr: DefaultClassColors.OPN,
+    OP12_Upr: DefaultClassColors.OPN,
+    OP12_Lwr: DefaultClassColors.OPN,
+    OP13_Upr: DefaultClassColors.OPN,
+    OP13_Lwr: DefaultClassColors.OPN,
+    OP14_Upr: DefaultClassColors.OPN,
+    OP14_Lwr: DefaultClassColors.OPN,
+    OP15_Upr: DefaultClassColors.OPN,
+    OP15_Lwr: DefaultClassColors.OPN,
+    OP16_Upr: DefaultClassColors.OPN,
+    OP16_Lwr: DefaultClassColors.OPN,
+    OP17_Upr: DefaultClassColors.OPN,
+    OP17_Lwr: DefaultClassColors.OPN,
+    OP18_Upr: DefaultClassColors.OPN,
+    OP18_Lwr: DefaultClassColors.OPN,
+    OP19_Upr: DefaultClassColors.OPN,
+    OP19_Lwr: DefaultClassColors.OPN,
+    OP20_Upr: DefaultClassColors.OPN,
+    OP20_Lwr: DefaultClassColors.OPN,
+    OP21_Upr: DefaultClassColors.OPN,
+    OP21_Lwr: DefaultClassColors.OPN,
+    OP22_Upr: DefaultClassColors.OPN,
+    OP22_Lwr: DefaultClassColors.OPN,
+    OP23_Upr: DefaultClassColors.OPN,
+    OP23_Lwr: DefaultClassColors.OPN,
+    OP24_Upr: DefaultClassColors.OPN,
+    OP24_Lwr: DefaultClassColors.OPN,
+    OP25_Upr: DefaultClassColors.OPN,
+    OP25_Lwr: DefaultClassColors.OPN,
+    OP26_Upr: DefaultClassColors.OPN,
+    OP26_Lwr: DefaultClassColors.OPN,
+    OP27_Upr: DefaultClassColors.OPN,
+    OP27_Lwr: DefaultClassColors.OPN,
+    OP28_Upr: DefaultClassColors.OPN,
+    OP28_Lwr: DefaultClassColors.OPN,
+    OP29_Upr: DefaultClassColors.OPN,
+    OP29_Lwr: DefaultClassColors.OPN,
+    OP30_Upr: DefaultClassColors.OPN,
+    OP30_Lwr: DefaultClassColors.OPN,
+    OP31_Upr: DefaultClassColors.OPN,
+    OP31_Lwr: DefaultClassColors.OPN,
+    OPS1_Upr: DefaultClassColors.OPN,
+    OPS1_Lwr: DefaultClassColors.OPN,
+    OP1S_Upr: DefaultClassColors.OPN,
+    OP1S_Lwr: DefaultClassColors.SYN,
+    AAS1_Upr: DefaultClassColors.SYN,
+    AAS1_Lwr: DefaultClassColors.A,
+    AB1S_Upr: DefaultClassColors.A,
+    AB1S_Lwr: DefaultClassColors.SYN,
+    AB2S_Upr: DefaultClassColors.A,
+    AB2S_Lwr: DefaultClassColors.SYN,
+    BB1S_Upr: DefaultClassColors.B,
+    BB1S_Lwr: DefaultClassColors.SYN,
+    BB2S_Upr: DefaultClassColors.B,
+    BB2S_Lwr: DefaultClassColors.SYN,
+    BBS1_Upr: DefaultClassColors.SYN,
+    BBS1_Lwr: DefaultClassColors.B,
+    ZZ01_Upr: DefaultClassColors.Z,
+    ZZ01_Lwr: DefaultClassColors.Z,
+    ZZ02_Upr: DefaultClassColors.Z,
+    ZZ02_Lwr: DefaultClassColors.Z,
+    ZZ1S_Upr: DefaultClassColors.Z,
+    ZZ1S_Lwr: DefaultClassColors.SYN,
+    ZZ2S_Upr: DefaultClassColors.Z,
+    ZZ2S_Lwr: DefaultClassColors.SYN,
+    ZZS1_Upr: DefaultClassColors.SYN,
+    ZZS1_Lwr: DefaultClassColors.Z,
+    ZZS2_Upr: DefaultClassColors.SYN,
+    ZZS2_Lwr: DefaultClassColors.Z,
+});
+type PyramidsColors = typeof PyramidsColors;
 
-const ColorMapping: ReadonlyMap<ConformerClasses, Color> = new Map([
-    ['A', Color(0xFFC1C1)],
-    ['B', Color(0xC8CFFF)],
-    ['BII', Color(0x0059DA)],
-    ['miB', Color(0x3BE8FB)],
-    ['Z', Color(0x01F60E)],
-    ['IC', Color(0xFA5CFB)],
-    ['OPN', Color(0xE90000)],
-    ['SYN', Color(0xFFFF01)],
-    ['N', Color(0xF2F2F2)],
-]);
+export const ConfalPyramidsColorThemeParams = {
+    colors: PD.MappedStatic('default', {
+        'default': PD.EmptyGroup(),
+        'custom': PD.Group(getColorMapParams(PyramidsColors))
+    }),
+};
+export type ConfalPyramidsColorThemeParams = typeof ConfalPyramidsColorThemeParams;
 
-const NtCToClasses: ReadonlyMap<string, [ConformerClasses, ConformerClasses]> = new Map([
-    ['NANT', ['N', 'N']],
-    ['AA00', ['A', 'A']],
-    ['AA02', ['A', 'A']],
-    ['AA03', ['A', 'A']],
-    ['AA04', ['A', 'A']],
-    ['AA08', ['A', 'A']],
-    ['AA09', ['A', 'A']],
-    ['AA01', ['A', 'A']],
-    ['AA05', ['A', 'A']],
-    ['AA06', ['A', 'A']],
-    ['AA10', ['A', 'A']],
-    ['AA11', ['A', 'A']],
-    ['AA07', ['A', 'A']],
-    ['AA12', ['A', 'A']],
-    ['AA13', ['A', 'A']],
-    ['AB01', ['A', 'B']],
-    ['AB02', ['A', 'B']],
-    ['AB03', ['A', 'B']],
-    ['AB04', ['A', 'B']],
-    ['AB05', ['A', 'B']],
-    ['BA01', ['B', 'A']],
-    ['BA05', ['B', 'A']],
-    ['BA09', ['B', 'A']],
-    ['BA08', ['BII', 'A']],
-    ['BA10', ['B', 'A']],
-    ['BA13', ['BII', 'A']],
-    ['BA16', ['BII', 'A']],
-    ['BA17', ['BII', 'A']],
-    ['BB00', ['B', 'B']],
-    ['BB01', ['B', 'B']],
-    ['BB17', ['B', 'B']],
-    ['BB02', ['B', 'B']],
-    ['BB03', ['B', 'B']],
-    ['BB11', ['B', 'B']],
-    ['BB16', ['B', 'B']],
-    ['BB04', ['B', 'BII']],
-    ['BB05', ['B', 'BII']],
-    ['BB07', ['BII', 'BII']],
-    ['BB08', ['BII', 'BII']],
-    ['BB10', ['miB', 'miB']],
-    ['BB12', ['miB', 'miB']],
-    ['BB13', ['miB', 'miB']],
-    ['BB14', ['miB', 'miB']],
-    ['BB15', ['miB', 'miB']],
-    ['BB20', ['miB', 'miB']],
-    ['IC01', ['IC', 'IC']],
-    ['IC02', ['IC', 'IC']],
-    ['IC03', ['IC', 'IC']],
-    ['IC04', ['IC', 'IC']],
-    ['IC05', ['IC', 'IC']],
-    ['IC06', ['IC', 'IC']],
-    ['IC07', ['IC', 'IC']],
-    ['OP01', ['OPN', 'OPN']],
-    ['OP02', ['OPN', 'OPN']],
-    ['OP03', ['OPN', 'OPN']],
-    ['OP04', ['OPN', 'OPN']],
-    ['OP05', ['OPN', 'OPN']],
-    ['OP06', ['OPN', 'OPN']],
-    ['OP07', ['OPN', 'OPN']],
-    ['OP08', ['OPN', 'OPN']],
-    ['OP09', ['OPN', 'OPN']],
-    ['OP10', ['OPN', 'OPN']],
-    ['OP11', ['OPN', 'OPN']],
-    ['OP12', ['OPN', 'OPN']],
-    ['OP13', ['OPN', 'OPN']],
-    ['OP14', ['OPN', 'OPN']],
-    ['OP15', ['OPN', 'OPN']],
-    ['OP16', ['OPN', 'OPN']],
-    ['OP17', ['OPN', 'OPN']],
-    ['OP18', ['OPN', 'OPN']],
-    ['OP19', ['OPN', 'OPN']],
-    ['OP20', ['OPN', 'OPN']],
-    ['OP21', ['OPN', 'OPN']],
-    ['OP22', ['OPN', 'OPN']],
-    ['OP23', ['OPN', 'OPN']],
-    ['OP24', ['OPN', 'OPN']],
-    ['OP25', ['OPN', 'OPN']],
-    ['OP26', ['OPN', 'OPN']],
-    ['OP27', ['OPN', 'OPN']],
-    ['OP28', ['OPN', 'OPN']],
-    ['OP29', ['OPN', 'OPN']],
-    ['OP30', ['OPN', 'OPN']],
-    ['OP31', ['OPN', 'OPN']],
-    ['OPS1', ['OPN', 'OPN']],
-    ['OP1S', ['OPN', 'SYN']],
-    ['AAS1', ['SYN', 'A']],
-    ['AB1S', ['A', 'SYN']],
-    ['AB2S', ['A', 'SYN']],
-    ['BB1S', ['B', 'SYN']],
-    ['BB2S', ['B', 'SYN']],
-    ['BBS1', ['SYN', 'B']],
-    ['ZZ01', ['Z', 'Z']],
-    ['ZZ02', ['Z', 'Z']],
-    ['ZZ1S', ['Z', 'SYN']],
-    ['ZZ2S', ['Z', 'SYN']],
-    ['ZZS1', ['SYN', 'Z']],
-    ['ZZS2', ['SYN', 'Z']],
-]);
-
-function getConformerColor(ntc: string, useLower: boolean): Color {
-    const item = NtCToClasses.get(ntc);
-    if (!item) return ErrorColor;
-    return ColorMapping.get(useLower ? item[1] : item[0]) ?? ErrorColor;
-}
-
-export const ConfalPyramidsColorThemeParams = {};
-export type ConfalPyramidsColorThemeParams = typeof ConfalPyramidsColorThemeParams
 export function getConfalPyramidsColorThemeParams(ctx: ThemeDataContext) {
-    return ConfalPyramidsColorThemeParams; // TODO return copy
+    return PD.clone(ConfalPyramidsColorThemeParams);
 }
 
 export function ConfalPyramidsColorTheme(ctx: ThemeDataContext, props: PD.Values<ConfalPyramidsColorThemeParams>): ColorTheme<ConfalPyramidsColorThemeParams> {
+    const colorMap = props.colors.name === 'default' ? PyramidsColors : props.colors.params;
+
     function color(location: Location, isSecondary: boolean): Color {
         if (CPT.isLocation(location)) {
             const { pyramid, isLower } = location.data;
-            return getConformerColor(pyramid.NtC, isLower);
+            const key = pyramid.NtC + `_${isLower ? 'Lwr' : 'Upr'}` as keyof PyramidsColors;
+            return colorMap[key] ?? ErrorColor;
         }
 
-        return DefaultColor;
+        return ErrorColor;
     }
 
     return {
@@ -162,12 +261,7 @@ export function ConfalPyramidsColorTheme(ctx: ThemeDataContext, props: PD.Values
         color,
         props,
         description: Description,
-        legend: TableLegend(iterableToArray(ColorMapping.entries()).map(([conformer, color]) => {
-            return [conformer, color] as [string, Color];
-        }).concat([
-            ['Error', ErrorColor],
-            ['Unknown', DefaultColor]
-        ]))
+        legend: TableLegend(ObjectKeys(colorMap).map(k => [k.replace('_', ' '), colorMap[k]] as [string, Color]).concat([['Error', ErrorColor]])),
     };
 }
 

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

@@ -123,10 +123,8 @@ function createPyramidsFromCif(model: Model,
 
     for (let i = 0; i < _rowCount; i++) {
         const model_num = PDB_model_number.value(i);
-        if (model_num !== model.modelNum) {
+        if (model_num !== model.modelNum)
             hasMultipleModels = true;
-            continue; // We are only interested in data for the current model
-        }
 
         const { _NtC, _confal_score } = getNtCAndConfalScore(id.value(i), i, stepsSummary);
 

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

@@ -7,7 +7,7 @@
 
 import { ConfalPyramidsProvider } from './property';
 import { ConfalPyramidsTypes as CPT } from './types';
-import { OrderedSet, Segmentation } from '../../../mol-data/int';
+import { Segmentation } from '../../../mol-data/int';
 import { Vec3 } from '../../../mol-math/linear-algebra';
 import { ChainIndex, ElementIndex, ResidueIndex, Structure, StructureElement, StructureProperties, Unit } from '../../../mol-model/structure';
 
@@ -63,15 +63,12 @@ export namespace ConfalPyramidsUtil {
         return prop.data.hasMultipleModels;
     }
 
-    function getPossibleAltIdsIndices(eIFirst: ElementIndex, eILast: ElementIndex, structure: Structure, unit: Unit.Atomic): string[] {
-        const loc = StructureElement.Location.create(structure, unit, -1 as ElementIndex);
-
-        const uIFirst = OrderedSet.indexOf(unit.elements, eIFirst);
-        const uILast = OrderedSet.indexOf(unit.elements, eILast);
-
+    function getPossibleAltIds(residue: Residue, structure: Structure, unit: Unit.Atomic): string[] {
         const possibleAltIds: string[] = [];
-        for (let uI = uIFirst; uI <= uILast; uI++) {
-            loc.element = unit.elements[uI];
+
+        const loc = StructureElement.Location.create(structure, unit, -1 as ElementIndex);
+        for (let rI = residue.start; rI <= residue.end - 1; rI++) {
+            loc.element = unit.elements[rI];
             const altId = StructureProperties.atom.label_alt_id(loc);
             if (altId !== '' && !possibleAltIds.includes(altId)) possibleAltIds.push(altId);
         }
@@ -79,10 +76,6 @@ export namespace ConfalPyramidsUtil {
         return possibleAltIds;
     }
 
-    function getPossibleAltIdsResidue(residue: Residue, structure: Structure, unit: Unit.Atomic): string[] {
-        return getPossibleAltIdsIndices(unit.elements[residue.start], unit.elements[residue.end - 1], structure, unit);
-    }
-
     class Utility {
         protected getPyramidByName(name: string): { pyramid: CPT.Pyramid | undefined, index: number } {
             const index = this.data.names.get(name);
@@ -122,19 +115,22 @@ export namespace ConfalPyramidsUtil {
 
     export class UnitWalker extends Utility {
         private getAtomIndices(names: string[], residue: Residue): ElementIndex[] {
-            let rI = residue.start;
-            const rILast = residue.end - 1;
             const indices: ElementIndex[] = [];
 
-            for (; rI !== rILast; rI++) {
-                const eI = this.unit.elements[rI];
-                const loc = StructureElement.Location.create(this.structure, this.unit, eI);
+            const loc = StructureElement.Location.create(this.structure, this.unit, -1 as ElementIndex);
+            for (let rI = residue.start; rI <= residue.end - 1; rI++) {
+                loc.element = this.unit.elements[rI];
                 const thisName = StructureProperties.atom.label_atom_id(loc);
-                if (names.includes(thisName)) indices.push(eI);
+                if (names.includes(thisName)) indices.push(loc.element);
             }
 
-            if (indices.length === 0)
-                throw new Error(`Element ${name} not found on residue ${residue.index}`);
+            if (indices.length === 0) {
+                let namesStr = '';
+                for (const n of names)
+                    namesStr += `${n} `;
+
+                throw new Error(`Element [${namesStr}] not found on residue ${residue.index}`);
+            }
 
             return indices;
         }
@@ -257,12 +253,12 @@ export namespace ConfalPyramidsUtil {
         }
 
         private step(residue: Residue): { firstAtoms: FirstResidueAtoms[], secondAtoms: SecondResidueAtoms[] } {
-            const firstPossibleAltIds = getPossibleAltIdsResidue(residue, this.structure, this.unit);
+            const firstPossibleAltIds = getPossibleAltIds(residue, this.structure, this.unit);
             const firstAtoms = this.processFirstResidue(residue, firstPossibleAltIds);
 
             residue = this.residueIt.move();
 
-            const secondPossibleAltIds = getPossibleAltIdsResidue(residue, this.structure, this.unit);
+            const secondPossibleAltIds = getPossibleAltIds(residue, this.structure, this.unit);
             const secondAtoms = this.processSecondResidue(residue, secondPossibleAltIds);
 
             return { firstAtoms, secondAtoms };

src/extensions/rcsb/graphql/types.ts

@@ -4,7 +4,7 @@ export type InputMaybe<T> = Maybe<T>;
 export type Exact<T extends { [key: string]: unknown }> = { [K in keyof T]: T[K] };
 export type MakeOptional<T, K extends keyof T> = Omit<T, K> & { [SubKey in K]?: Maybe<T[SubKey]> };
 export type MakeMaybe<T, K extends keyof T> = Omit<T, K> & { [SubKey in K]: Maybe<T[SubKey]> };
-// Generated on 2022-02-06T15:40:15-08:00
+// Generated on 2022-04-30T15:35:08-07:00
 
 /** All built-in and custom scalars, mapped to their actual values */
 export type Scalars = {
@@ -477,6 +477,8 @@ export type ClustersMembers = {
 export type CoreAssembly = {
   /** Get PDB entry that includes this assembly. */
   readonly entry?: Maybe<CoreEntry>;
+  /** Get all pairwise polymer interfaces for this PDB assembly. */
+  readonly interfaces?: Maybe<ReadonlyArray<Maybe<CoreInterface>>>;
   readonly pdbx_struct_assembly?: Maybe<PdbxStructAssembly>;
   readonly pdbx_struct_assembly_auth_evidence?: Maybe<ReadonlyArray<Maybe<PdbxStructAssemblyAuthEvidence>>>;
   readonly pdbx_struct_assembly_gen?: Maybe<ReadonlyArray<Maybe<PdbxStructAssemblyGen>>>;
@@ -657,6 +659,8 @@ export type CoreEntry = {
   readonly em_staining?: Maybe<ReadonlyArray<Maybe<EmStaining>>>;
   readonly em_vitrification?: Maybe<ReadonlyArray<Maybe<EmVitrification>>>;
   readonly entry?: Maybe<Entry>;
+  /** Get all groups for this PDB entry. */
+  readonly entry_groups?: Maybe<ReadonlyArray<Maybe<GroupEntry>>>;
   readonly exptl?: Maybe<ReadonlyArray<Maybe<Exptl>>>;
   readonly exptl_crystal?: Maybe<ReadonlyArray<Maybe<ExptlCrystal>>>;
   readonly exptl_crystal_grow?: Maybe<ReadonlyArray<Maybe<ExptlCrystalGrow>>>;
@@ -701,6 +705,7 @@ export type CoreEntry = {
   readonly rcsb_associated_holdings?: Maybe<CurrentEntry>;
   readonly rcsb_binding_affinity?: Maybe<ReadonlyArray<Maybe<RcsbBindingAffinity>>>;
   readonly rcsb_entry_container_identifiers: RcsbEntryContainerIdentifiers;
+  readonly rcsb_entry_group_membership?: Maybe<ReadonlyArray<Maybe<RcsbEntryGroupMembership>>>;
   readonly rcsb_entry_info: RcsbEntryInfo;
   readonly rcsb_external_references?: Maybe<ReadonlyArray<Maybe<RcsbExternalReferences>>>;
   /**
@@ -724,6 +729,16 @@ export type CoreEntry = {
   readonly symmetry?: Maybe<Symmetry>;
 };
 
+export type CoreInterface = {
+  readonly rcsb_id: Scalars['String'];
+  readonly rcsb_interface_container_identifiers: RcsbInterfaceContainerIdentifiers;
+  readonly rcsb_interface_info?: Maybe<RcsbInterfaceInfo>;
+  /** List of operations for each interface partner. */
+  readonly rcsb_interface_operator: ReadonlyArray<Maybe<ReadonlyArray<Maybe<ReadonlyArray<Maybe<Scalars['String']>>>>>>;
+  readonly rcsb_interface_partner: ReadonlyArray<Maybe<RcsbInterfacePartner>>;
+  readonly rcsb_latest_revision?: Maybe<RcsbLatestRevision>;
+};
+
 export type CoreNonpolymerEntity = {
   /** Get PDB entry that contains this non-polymer entity. */
   readonly entry?: Maybe<CoreEntry>;
@@ -839,6 +854,8 @@ export type CorePolymerEntity = {
   readonly pdbx_entity_src_syn?: Maybe<ReadonlyArray<Maybe<PdbxEntitySrcSyn>>>;
   /** Get all unique Pfam annotations associated with this molecular entity. */
   readonly pfams?: Maybe<ReadonlyArray<Maybe<CorePfam>>>;
+  /** Get all groups for this PDB entity. */
+  readonly polymer_entity_groups?: Maybe<ReadonlyArray<Maybe<GroupPolymerEntity>>>;
   /** Get all unique polymer instances (chains) for this molecular entity. */
   readonly polymer_entity_instances?: Maybe<ReadonlyArray<Maybe<CorePolymerEntityInstance>>>;
   /** Get a BIRD chemical components described in this molecular entity. */
@@ -875,6 +892,7 @@ export type CorePolymerEntity = {
   readonly rcsb_polymer_entity_container_identifiers: RcsbPolymerEntityContainerIdentifiers;
   readonly rcsb_polymer_entity_feature?: Maybe<ReadonlyArray<Maybe<RcsbPolymerEntityFeature>>>;
   readonly rcsb_polymer_entity_feature_summary?: Maybe<ReadonlyArray<Maybe<RcsbPolymerEntityFeatureSummary>>>;
+  readonly rcsb_polymer_entity_group_membership?: Maybe<ReadonlyArray<Maybe<RcsbPolymerEntityGroupMembership>>>;
   readonly rcsb_polymer_entity_keywords?: Maybe<RcsbPolymerEntityKeywords>;
   readonly rcsb_polymer_entity_name_com?: Maybe<ReadonlyArray<Maybe<RcsbPolymerEntityNameCom>>>;
   readonly rcsb_polymer_entity_name_sys?: Maybe<ReadonlyArray<Maybe<RcsbPolymerEntityNameSys>>>;
@@ -3186,6 +3204,88 @@ export type GeneName = {
   readonly value?: Maybe<Scalars['String']>;
 };
 
+export type GroupEntry = {
+  /** Get provenance associated with this group. */
+  readonly group_provenance?: Maybe<GroupProvenance>;
+  readonly rcsb_group_accession_info?: Maybe<RcsbGroupAccessionInfo>;
+  readonly rcsb_group_container_identifiers: RcsbGroupContainerIdentifiers;
+  readonly rcsb_group_info: RcsbGroupInfo;
+  readonly rcsb_group_related?: Maybe<ReadonlyArray<Maybe<RcsbGroupRelated>>>;
+  readonly rcsb_group_statistics?: Maybe<RcsbGroupStatistics>;
+  /** A unique textual identifier for a group */
+  readonly rcsb_id: Scalars['String'];
+};
+
+export type GroupMembersAlignmentAlignedRegions = {
+  /** Aligned region length */
+  readonly length: Scalars['Int'];
+  /** Entity seqeunce start position */
+  readonly query_begin: Scalars['Int'];
+  /** NCBI sequence start position */
+  readonly target_begin: Scalars['Int'];
+};
+
+export type GroupMembersAlignmentScores = {
+  readonly query_coverage: Scalars['Int'];
+  readonly query_length: Scalars['Int'];
+  readonly target_coverage: Scalars['Int'];
+  readonly target_length: Scalars['Int'];
+};
+
+export type GroupPolymerEntity = {
+  /** Get provenance associated with this group. */
+  readonly group_provenance?: Maybe<GroupProvenance>;
+  readonly rcsb_group_accession_info?: Maybe<RcsbGroupAccessionInfo>;
+  readonly rcsb_group_container_identifiers: RcsbGroupContainerIdentifiers;
+  readonly rcsb_group_info: RcsbGroupInfo;
+  readonly rcsb_group_related?: Maybe<ReadonlyArray<Maybe<RcsbGroupRelated>>>;
+  readonly rcsb_group_statistics?: Maybe<RcsbGroupStatistics>;
+  /** A unique textual identifier for a group */
+  readonly rcsb_id: Scalars['String'];
+  readonly rcsb_polymer_entity_group_members_rankings?: Maybe<ReadonlyArray<Maybe<RcsbPolymerEntityGroupMembersRankings>>>;
+  readonly rcsb_polymer_entity_group_sequence_alignment?: Maybe<RcsbPolymerEntityGroupSequenceAlignment>;
+};
+
+export type GroupProvenance = {
+  readonly rcsb_group_aggregation_method?: Maybe<RcsbGroupAggregationMethod>;
+  readonly rcsb_group_provenance_container_identifiers?: Maybe<RcsbGroupProvenanceContainerIdentifiers>;
+  /** A unique textual identifier for a group provenance */
+  readonly rcsb_id?: Maybe<Scalars['String']>;
+};
+
+export type InterfacePartnerFeatureAdditionalProperties = {
+  /**
+   * The additional property name.
+   *
+   * Allowable values:
+   * TO_BE_DEFINED
+   *
+   */
+  readonly name?: Maybe<Scalars['String']>;
+  /** The value(s) of the additional property. */
+  readonly values?: Maybe<ReadonlyArray<Maybe<Scalars['ObjectScalar']>>>;
+};
+
+export type InterfacePartnerFeatureFeaturePositions = {
+  /** An identifier for the monomer at which this segment of the feature begins. */
+  readonly beg_seq_id: Scalars['Int'];
+  /** An identifier for the monomer at which this segment of the feature ends. */
+  readonly end_seq_id?: Maybe<Scalars['Int']>;
+  /** The value(s) of the feature over the monomer segment. */
+  readonly values?: Maybe<ReadonlyArray<Maybe<Scalars['Float']>>>;
+};
+
+export type MethodDetails = {
+  /** A description of special aspects of the clustering process */
+  readonly description?: Maybe<Scalars['String']>;
+  /** Defines the name of the description associated with the clustering process */
+  readonly name?: Maybe<Scalars['String']>;
+  /** Defines the type of the description associated with the clustering process */
+  readonly type?: Maybe<Scalars['String']>;
+  /** Defines the value associated with the clustering process */
+  readonly value?: Maybe<Scalars['Float']>;
+};
+
 export type PdbxAuditRevisionCategory = {
   /**
    * The category updated in the pdbx_audit_revision_category record.
@@ -6745,6 +6845,16 @@ export type Query = {
   readonly entries?: Maybe<ReadonlyArray<Maybe<CoreEntry>>>;
   /** Get PDB entry given the PDB id. */
   readonly entry?: Maybe<CoreEntry>;
+  /** Given a group ID get a group object formed by aggregating individual structures that share a degree of similarity */
+  readonly entry_group?: Maybe<GroupEntry>;
+  /** Given a list of group IDs get a list of group objects formed by aggregating structures that share a degree of similarity */
+  readonly entry_groups?: Maybe<ReadonlyArray<Maybe<GroupEntry>>>;
+  /** Given a group provenance ID get an object that describes aggregation method used to create groups */
+  readonly group_provenance?: Maybe<GroupProvenance>;
+  /** Get a pairwise polymeric interface given the PDB ID, ASSEMBLY ID and INTERFACE ID. */
+  readonly interface?: Maybe<CoreInterface>;
+  /** Get a list of pairwise polymeric interfaces given a list of INTERFACE IDs. Here INTERFACE ID is a compound identifier that includes entry_id, assembly_id and interface_id e.g. 1XXX-1.1. */
+  readonly interfaces?: Maybe<ReadonlyArray<Maybe<CoreInterface>>>;
   /** Get a list of PDB non-polymer entities given a list of ENTITY IDs. Here ENTITY ID is a compound identifier that includes entry_id and entity_id separated by '_', e.g. 1XXX_1. */
   readonly nonpolymer_entities?: Maybe<ReadonlyArray<Maybe<CoreNonpolymerEntity>>>;
   /** Get a PDB non-polymer entity, given the PDB ID and ENTITY ID. Here ENTITY ID is a '1', '2', '3', etc. */
@@ -6757,6 +6867,10 @@ export type Query = {
   readonly polymer_entities?: Maybe<ReadonlyArray<Maybe<CorePolymerEntity>>>;
   /** Get a PDB polymer entity, given the PDB ID and ENTITY ID. Here ENTITY ID is a '1', '2', '3', etc. */
   readonly polymer_entity?: Maybe<CorePolymerEntity>;
+  /** Given a group ID get a group object formed by aggregating polymer entities that share a degree of similarity */
+  readonly polymer_entity_group?: Maybe<GroupPolymerEntity>;
+  /** Given a list of group IDs get a list of group objects formed by aggregating polymer entities that share a degree of similarity */
+  readonly polymer_entity_groups?: Maybe<ReadonlyArray<Maybe<GroupPolymerEntity>>>;
   /** Get a PDB polymer entity instance (chain), given the PDB ID and ENTITY INSTANCE ID. Here ENTITY INSTANCE ID identifies structural element in the asymmetric unit, e.g. 'A', 'B', etc. */
   readonly polymer_entity_instance?: Maybe<CorePolymerEntityInstance>;
   /** Get a list of PDB polymer entity instances (chains), given the list of ENTITY INSTANCE IDs. Here ENTITY INSTANCE ID identifies structural element in the asymmetric unit, e.g. 'A', 'B', etc. */
@@ -6831,6 +6945,38 @@ export type QueryEntryArgs = {
 };
 
 
+/** Query root */
+export type QueryEntry_GroupArgs = {
+  group_id: Scalars['String'];
+};
+
+
+/** Query root */
+export type QueryEntry_GroupsArgs = {
+  group_ids: ReadonlyArray<InputMaybe<Scalars['String']>>;
+};
+
+
+/** Query root */
+export type QueryGroup_ProvenanceArgs = {
+  group_provenance_id: Scalars['String'];
+};
+
+
+/** Query root */
+export type QueryInterfaceArgs = {
+  assembly_id: Scalars['String'];
+  entry_id: Scalars['String'];
+  interface_id: Scalars['String'];
+};
+
+
+/** Query root */
+export type QueryInterfacesArgs = {
+  interface_ids: ReadonlyArray<Scalars['String']>;
+};
+
+
 /** Query root */
 export type QueryNonpolymer_EntitiesArgs = {
   entity_ids: ReadonlyArray<Scalars['String']>;
@@ -6870,6 +7016,18 @@ export type QueryPolymer_EntityArgs = {
 };
 
 
+/** Query root */
+export type QueryPolymer_Entity_GroupArgs = {
+  group_id: Scalars['String'];
+};
+
+
+/** Query root */
+export type QueryPolymer_Entity_GroupsArgs = {
+  group_ids: ReadonlyArray<InputMaybe<Scalars['String']>>;
+};
+
+
 /** Query root */
 export type QueryPolymer_Entity_InstanceArgs = {
   asym_id: Scalars['String'];
@@ -6952,6 +7110,8 @@ export type RcsbAssemblyContainerIdentifiers = {
   readonly assembly_id: Scalars['String'];
   /** Entry identifier for the container. */
   readonly entry_id: Scalars['String'];
+  /** List of binary interface Ids within the assembly (it points to interface id collection). */
+  readonly interface_ids?: Maybe<ReadonlyArray<Maybe<Scalars['String']>>>;
   /**
    * A unique identifier for each object in this assembly container formed by
    *  a dash separated concatenation of entry and assembly identifiers.
@@ -7010,6 +7170,24 @@ export type RcsbAssemblyInfo = {
    *  This is the total count of non-polymer entity instances generated in the assembly coordinate data.
    */
   readonly nonpolymer_entity_instance_count?: Maybe<Scalars['Int']>;
+  /** Number of heterologous (both binding sites are different) interface entities */
+  readonly num_heterologous_interface_entities?: Maybe<Scalars['Int']>;
+  /** Number of heteromeric (both partners are different polymeric entities) interface entities */
+  readonly num_heteromeric_interface_entities?: Maybe<Scalars['Int']>;
+  /** Number of homomeric (both partners are the same polymeric entity) interface entities */
+  readonly num_homomeric_interface_entities?: Maybe<Scalars['Int']>;
+  /** Number of polymer-polymer interface entities, grouping equivalent interfaces at the entity level (i.e. same entity_ids on either side, with similar but not identical binding sites) */
+  readonly num_interface_entities?: Maybe<Scalars['Int']>;
+  /** Number of geometrically equivalent (i.e. same asym_ids on either side) polymer-polymer interfaces in the assembly */
+  readonly num_interfaces?: Maybe<Scalars['Int']>;
+  /** Number of isologous (both binding sites are same, i.e. interface is symmetric) interface entities */
+  readonly num_isologous_interface_entities?: Maybe<Scalars['Int']>;
+  /** Number of nucleic acid-nucleic acid interface entities */
+  readonly num_na_interface_entities?: Maybe<Scalars['Int']>;
+  /** Number of protein-nucleic acid interface entities */
+  readonly num_prot_na_interface_entities?: Maybe<Scalars['Int']>;
+  /** Number of protein-protein interface entities */
+  readonly num_protein_interface_entities?: Maybe<Scalars['Int']>;
   /** The assembly non-hydrogen polymer entity atomic coordinate count. */
   readonly polymer_atom_count?: Maybe<Scalars['Int']>;
   /**
@@ -7085,6 +7263,10 @@ export type RcsbAssemblyInfo = {
    *  This is the total count of solvent entity instances generated in the assembly coordinate data.
    */
   readonly solvent_entity_instance_count?: Maybe<Scalars['Int']>;
+  /** Total buried surface area calculated as the sum of buried surface areas over all interfaces */
+  readonly total_assembly_buried_surface_area?: Maybe<Scalars['Float']>;
+  /** Total number of interfacing residues in the assembly, calculated as the sum of interfacing residues over all interfaces */
+  readonly total_number_interface_residues?: Maybe<Scalars['Int']>;
   /**
    * The number of unmodeled polymer monomers in the assembly coordinate data. This is
    *  the total count of monomers with unreported coordinate data for all polymer
@@ -8590,6 +8772,25 @@ export type RcsbEntryContainerIdentifiers = {
   readonly water_entity_ids?: Maybe<ReadonlyArray<Maybe<Scalars['String']>>>;
 };
 
+export type RcsbEntryGroupMembership = {
+  /**
+   * Method used to establish group membership
+   *
+   * Allowable values:
+   * matching_deposit_group_id
+   *
+   */
+  readonly aggregation_method: Scalars['String'];
+  /**
+   * A unique identifier for a group of entries
+   *
+   * Examples:
+   * G_1001001
+   *
+   */
+  readonly group_id: Scalars['String'];
+};
+
 export type RcsbEntryInfo = {
   /** The number of assemblies defined for this entry including the deposited assembly. */
   readonly assembly_count?: Maybe<Scalars['Int']>;
@@ -8817,6 +9018,220 @@ export type RcsbGenomicLineage = {
   readonly name?: Maybe<Scalars['String']>;
 };
 
+export type RcsbGroupAccessionInfo = {
+  /** Identifies the version of the groups solution */
+  readonly version: Scalars['Int'];
+};
+
+export type RcsbGroupAggregationMethod = {
+  /** The details on a method used to calculate cluster solutions */
+  readonly method: RcsbGroupAggregationMethodMethod;
+  readonly similarity_criteria?: Maybe<RcsbGroupAggregationMethodSimilarityCriteria>;
+  /**
+   * Specifies the type of similarity criteria used to aggregate members into higher levels in the hierarchy
+   *
+   * Allowable values:
+   * sequence_identity, matching_uniprot_accession, matching_deposit_group_id
+   *
+   */
+  readonly type: Scalars['String'];
+};
+
+export type RcsbGroupAggregationMethodMethod = {
+  /** Additional details describing the clustering process */
+  readonly details?: Maybe<ReadonlyArray<Maybe<MethodDetails>>>;
+  /**
+   * The name of the software or the method used to calculate cluster solutions
+   *
+   * Allowable values:
+   * mmseqs2, matching_reference_identity
+   *
+   */
+  readonly name: Scalars['String'];
+  /**
+   * The version of the software.
+   *
+   * Examples:
+   * v1.0, 3.1-2, unknown
+   *
+   */
+  readonly version?: Maybe<Scalars['String']>;
+};
+
+export type RcsbGroupAggregationMethodSimilarityCriteria = {
+  /**
+   * A function or similarity measure that quantifies the similarity between two members
+   *
+   * Allowable values:
+   * rmsd, sequence_identity
+   *
+   */
+  readonly similarity_function?: Maybe<Scalars['String']>;
+};
+
+export type RcsbGroupContainerIdentifiers = {
+  /** A unique textual identifier for a group */
+  readonly group_id: Scalars['String'];
+  /** Member identifiers representing a group */
+  readonly group_member_ids: ReadonlyArray<Maybe<Scalars['String']>>;
+  /**
+   * A unique group provenance identifier
+   *
+   * Allowable values:
+   * provenance_sequence_identity, provenance_matching_uniprot_accession, provenance_matching_deposit_group_id
+   *
+   */
+  readonly group_provenance_id: Scalars['String'];
+  /** Member identifiers representing a higher level in the groping hierarchy that has parent-child relationship */
+  readonly parent_member_ids?: Maybe<ReadonlyArray<Maybe<Scalars['String']>>>;
+};
+
+export type RcsbGroupInfo = {
+  readonly group_description?: Maybe<Scalars['String']>;
+  readonly group_members_count: Scalars['Int'];
+  /**
+   * Granularity of group members identifiers
+   *
+   * Allowable values:
+   * assembly, entry, polymer_entity, polymer_entity_instance
+   *
+   */
+  readonly group_members_granularity: Scalars['String'];
+  readonly group_name?: Maybe<Scalars['String']>;
+};
+
+export type RcsbGroupProvenanceContainerIdentifiers = {
+  /**
+   * A unique group provenance identifier
+   *
+   * Allowable values:
+   * provenance_sequence_identity, provenance_matching_uniprot_accession, provenance_matching_deposit_group_id
+   *
+   */
+  readonly group_provenance_id: Scalars['String'];
+};
+
+export type RcsbGroupRelated = {
+  /**
+   * A unique code assigned to a reference related the group
+   *
+   * Examples:
+   * P69905
+   *
+   */
+  readonly resource_accession_code?: Maybe<Scalars['String']>;
+  /**
+   * Defines the type of the resource describing related references
+   *
+   * Examples:
+   * UniProt
+   *
+   */
+  readonly resource_name?: Maybe<Scalars['String']>;
+};
+
+export type RcsbGroupStatistics = {
+  /** The desired lower limit for the similarity between two members that belong to the same group */
+  readonly similarity_cutoff?: Maybe<Scalars['Float']>;
+  /** Similarity score between two most similar group members */
+  readonly similarity_score_max?: Maybe<Scalars['Float']>;
+  /** Similarity score between two least similar group members */
+  readonly similarity_score_min?: Maybe<Scalars['Float']>;
+};
+
+export type RcsbInterfaceContainerIdentifiers = {
+  /** This item references an assembly in pdbx_struct_assembly */
+  readonly assembly_id: Scalars['String'];
+  /** Entry identifier for the container. */
+  readonly entry_id: Scalars['String'];
+  /**
+   * Identifier for NCS-equivalent interfaces within the assembly (same entity_ids on both sides)
+   *
+   * Examples:
+   * 1, 2
+   *
+   */
+  readonly interface_entity_id?: Maybe<Scalars['String']>;
+  /**
+   * Identifier for the geometrically equivalent (same asym_ids on either side) interfaces within the assembly
+   *
+   * Examples:
+   * 1, 2
+   *
+   */
+  readonly interface_id: Scalars['String'];
+  /**
+   * Unique identifier for the document
+   *
+   * Examples:
+   * 2UZI-1.A.B?1
+   *
+   */
+  readonly rcsb_id: Scalars['String'];
+};
+
+export type RcsbInterfaceInfo = {
+  /** Total interface buried surface area */
+  readonly interface_area?: Maybe<Scalars['Float']>;
+  /** Allowable values: homo, hetero. */
+  readonly interface_character?: Maybe<Scalars['String']>;
+  /** Number of core interface residues, defined as those that bury >90% accessible surface area with respect to the unbound state */
+  readonly num_core_interface_residues?: Maybe<Scalars['Int']>;
+  /** Number of interface residues, defined as those with burial fraction > 0 */
+  readonly num_interface_residues?: Maybe<Scalars['Int']>;
+  /** Allowable values: Nucleic acid (only), Protein (only), Protein/NA. */
+  readonly polymer_composition?: Maybe<Scalars['String']>;
+  /** The Jaccard score (intersection over union) of interface contacts in homomeric interfaces, comparing contact sets left-right vs right-left. High values indicate isologous (symmetric) interfaces, with value=1 if perfectly symmetric (e.g. crystallographic symmetry) */
+  readonly self_jaccard_contact_score?: Maybe<Scalars['Float']>;
+};
+
+export type RcsbInterfacePartner = {
+  readonly interface_partner_feature?: Maybe<ReadonlyArray<Maybe<RcsbInterfacePartnerInterfacePartnerFeature>>>;
+  readonly interface_partner_identifier?: Maybe<RcsbInterfacePartnerInterfacePartnerIdentifier>;
+};
+
+export type RcsbInterfacePartnerInterfacePartnerFeature = {
+  readonly additional_properties?: Maybe<ReadonlyArray<Maybe<InterfacePartnerFeatureAdditionalProperties>>>;
+  /**
+   * Identifies the version of the feature assignment.
+   *
+   * Examples:
+   * V4_0_2
+   *
+   */
+  readonly assignment_version?: Maybe<Scalars['String']>;
+  /** A description for the feature. */
+  readonly description?: Maybe<Scalars['String']>;
+  /** An identifier for the feature. */
+  readonly feature_id?: Maybe<Scalars['String']>;
+  readonly feature_positions?: Maybe<ReadonlyArray<Maybe<InterfacePartnerFeatureFeaturePositions>>>;
+  /** A name for the feature. */
+  readonly name?: Maybe<Scalars['String']>;
+  /**
+   * Code identifying the individual, organization or program that assigned the feature.
+   *
+   * Examples:
+   * NACCESS
+   *
+   */
+  readonly provenance_source?: Maybe<Scalars['String']>;
+  /**
+   * A type or category of the feature.
+   *
+   * Allowable values:
+   * ASA_UNBOUND, ASA_BOUND
+   *
+   */
+  readonly type?: Maybe<Scalars['String']>;
+};
+
+export type RcsbInterfacePartnerInterfacePartnerIdentifier = {
+  /** Instance identifier for this container. */
+  readonly asym_id: Scalars['String'];
+  /** Polymer entity identifier for the container. */
+  readonly entity_id: Scalars['String'];
+};
+
 export type RcsbLatestRevision = {
   /** The major version number of the latest revision. */
   readonly major_revision?: Maybe<Scalars['Int']>;
@@ -9733,6 +10148,7 @@ export type RcsbPolymerEntity = {
    *
    */
   readonly rcsb_multiple_source_flag?: Maybe<Scalars['String']>;
+  readonly rcsb_polymer_name_combined?: Maybe<RcsbPolymerEntityRcsbPolymerNameCombined>;
   /**
    * The number of biological sources for the polymer entity. Multiple source contributions
    *  may come from the same organism (taxonomy).
@@ -10059,6 +10475,69 @@ export type RcsbPolymerEntityFeatureSummary = {
   readonly type?: Maybe<Scalars['String']>;
 };
 
+export type RcsbPolymerEntityGroupMembersRankings = {
+  readonly group_members: ReadonlyArray<Maybe<RcsbPolymerEntityGroupMembersRankingsGroupMembers>>;
+  /**
+   * Defines ranking option applicable to group members
+   *
+   * Allowable values:
+   * coverage
+   *
+   */
+  readonly ranking_criteria_type: Scalars['String'];
+};
+
+export type RcsbPolymerEntityGroupMembersRankingsGroupMembers = {
+  readonly member_id: Scalars['String'];
+  /** Quantifies the criteria used for ranking */
+  readonly original_score?: Maybe<Scalars['Float']>;
+  /** Reflects a relationship between group members such that, for any two members the first is ranked higher (smaller rank value) than the second */
+  readonly rank: Scalars['Int'];
+};
+
+export type RcsbPolymerEntityGroupMembership = {
+  /**
+   * Method used to establish group membership
+   *
+   * Allowable values:
+   * sequence_identity, matching_uniprot_accession
+   *
+   */
+  readonly aggregation_method: Scalars['String'];
+  /**
+   * A unique identifier for a group of entities
+   *
+   * Examples:
+   * 1_100, P00003
+   *
+   */
+  readonly group_id: Scalars['String'];
+  /** Degree of similarity expressed as a floating-point number */
+  readonly similarity_cutoff?: Maybe<Scalars['Float']>;
+};
+
+export type RcsbPolymerEntityGroupSequenceAlignment = {
+  /** Abstract reference where group members can be aligned to generate a MSA */
+  readonly abstract_reference: RcsbPolymerEntityGroupSequenceAlignmentAbstractReference;
+  /** List of alignments with core_entity canonical sequences */
+  readonly group_members_alignment: ReadonlyArray<Maybe<RcsbPolymerEntityGroupSequenceAlignmentGroupMembersAlignment>>;
+};
+
+export type RcsbPolymerEntityGroupSequenceAlignmentAbstractReference = {
+  /** Abstract reference length */
+  readonly length: Scalars['Int'];
+  /** Sequence that represents the abstract reference */
+  readonly sequence?: Maybe<Scalars['String']>;
+};
+
+export type RcsbPolymerEntityGroupSequenceAlignmentGroupMembersAlignment = {
+  /** Aligned region */
+  readonly aligned_regions: ReadonlyArray<Maybe<GroupMembersAlignmentAlignedRegions>>;
+  readonly member_id?: Maybe<Scalars['String']>;
+  /** Alignment scores */
+  readonly scores: GroupMembersAlignmentScores;
+};
+
 export type RcsbPolymerEntityInstanceContainerIdentifiers = {
   /** Instance identifier for this container. */
   readonly asym_id: Scalars['String'];
@@ -10177,6 +10656,13 @@ export type RcsbPolymerEntityRcsbMacromolecularNamesCombined = {
   readonly provenance_source?: Maybe<Scalars['String']>;
 };
 
+export type RcsbPolymerEntityRcsbPolymerNameCombined = {
+  /** Protein name annotated by the UniProtKB or macromolecular name assigned by the PDB */
+  readonly names?: Maybe<ReadonlyArray<Maybe<Scalars['String']>>>;
+  /** Allowable values: PDB Preferred Name, PDB Description, UniProt Name. */
+  readonly provenance_source?: Maybe<Scalars['String']>;
+};
+
 export type RcsbPolymerInstanceAnnotation = {
   /** An identifier for the annotation. */
   readonly annotation_id?: Maybe<Scalars['String']>;
@@ -10263,7 +10749,7 @@ export type RcsbPolymerInstanceFeature = {
    * A type or category of the feature.
    *
    * Allowable values:
-   * ANGLE_OUTLIER, BINDING_SITE, BOND_OUTLIER, C-MANNOSYLATION_SITE, CATH, CIS-PEPTIDE, ECOD, HELIX_P, MEMBRANE_SEGMENT, MOGUL_ANGLE_OUTLIER, MOGUL_BOND_OUTLIER, N-GLYCOSYLATION_SITE, O-GLYCOSYLATION_SITE, RAMACHANDRAN_OUTLIER, ROTAMER_OUTLIER, RSCC_OUTLIER, RSRZ_OUTLIER, S-GLYCOSYLATION_SITE, SABDAB_ANTIBODY_HEAVY_CHAIN_SUBCLASS, SABDAB_ANTIBODY_LIGHT_CHAIN_SUBCLASS, SABDAB_ANTIBODY_LIGHT_CHAIN_TYPE, SCOP, SCOP2B_SUPERFAMILY, SCOP2_FAMILY, SCOP2_SUPERFAMILY, SHEET, STEREO_OUTLIER, UNASSIGNED_SEC_STRUCT, UNOBSERVED_ATOM_XYZ, UNOBSERVED_RESIDUE_XYZ, ZERO_OCCUPANCY_ATOM_XYZ, ZERO_OCCUPANCY_RESIDUE_XYZ
+   * ANGLE_OUTLIER, BINDING_SITE, BOND_OUTLIER, C-MANNOSYLATION_SITE, CATH, CIS-PEPTIDE, ECOD, HELIX_P, MEMBRANE_SEGMENT, MOGUL_ANGLE_OUTLIER, MOGUL_BOND_OUTLIER, N-GLYCOSYLATION_SITE, O-GLYCOSYLATION_SITE, RAMACHANDRAN_OUTLIER, ROTAMER_OUTLIER, RSCC_OUTLIER, RSRZ_OUTLIER, S-GLYCOSYLATION_SITE, SABDAB_ANTIBODY_HEAVY_CHAIN_SUBCLASS, SABDAB_ANTIBODY_LIGHT_CHAIN_SUBCLASS, SABDAB_ANTIBODY_LIGHT_CHAIN_TYPE, SCOP, SCOP2B_SUPERFAMILY, SCOP2_FAMILY, SCOP2_SUPERFAMILY, SHEET, STEREO_OUTLIER, UNASSIGNED_SEC_STRUCT, UNOBSERVED_ATOM_XYZ, UNOBSERVED_RESIDUE_XYZ, ZERO_OCCUPANCY_ATOM_XYZ, ZERO_OCCUPANCY_RESIDUE_XYZ, ASA
    *
    */
   readonly type?: Maybe<Scalars['String']>;

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

@@ -55,7 +55,16 @@ function createIntraUnitClashCylinderMesh(ctx: VisualContext, unit: Unit, struct
         radius: (edgeIndex: number) => magnitude[edgeIndex] * sizeFactor,
     };
 
-    return createLinkCylinderMesh(ctx, builderProps, props, mesh);
+    const { mesh: m, boundingSphere } = createLinkCylinderMesh(ctx, builderProps, props, mesh);
+
+    if (boundingSphere) {
+        m.setBoundingSphere(boundingSphere);
+    } else if (m.triangleCount > 0) {
+        const sphere = Sphere3D.expand(Sphere3D(), structure.boundary.sphere, 1 * sizeFactor);
+        m.setBoundingSphere(sphere);
+    }
+
+    return m;
 }
 
 export const IntraUnitClashParams = {
@@ -169,7 +178,16 @@ function createInterUnitClashCylinderMesh(ctx: VisualContext, structure: Structu
         radius: (edgeIndex: number) => edges[edgeIndex].props.magnitude * sizeFactor
     };
 
-    return createLinkCylinderMesh(ctx, builderProps, props, mesh);
+    const { mesh: m, boundingSphere } = createLinkCylinderMesh(ctx, builderProps, props, mesh);
+
+    if (boundingSphere) {
+        m.setBoundingSphere(boundingSphere);
+    } else {
+        const sphere = Sphere3D.expand(Sphere3D(), structure.boundary.sphere, 1 * sizeFactor);
+        m.setBoundingSphere(sphere);
+    }
+
+    return m;
 }
 
 export const InterUnitClashParams = {

src/extensions/zenodo/index.ts

@@ -0,0 +1,30 @@
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { PluginBehavior } from '../../mol-plugin/behavior/behavior';
+import { ZenodoImportUI } from './ui';
+
+export const ZenodoImport = PluginBehavior.create<{ }>({
+    name: 'extension-zenodo-import',
+    category: 'misc',
+    display: {
+        name: 'Zenodo Export'
+    },
+    ctor: class extends PluginBehavior.Handler<{ }> {
+        register(): void {
+            this.ctx.customImportControls.set('zenodo-import', ZenodoImportUI as any);
+        }
+
+        update() {
+            return false;
+        }
+
+        unregister() {
+            this.ctx.customImportControls.delete('zenodo-import');
+        }
+    },
+    params: () => ({ })
+});

src/extensions/zenodo/ui.tsx

@@ -0,0 +1,302 @@
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { DownloadFile } from '../../mol-plugin-state/actions/file';
+import { DownloadStructure, LoadTrajectory } from '../../mol-plugin-state/actions/structure';
+import { DownloadDensity } from '../../mol-plugin-state/actions/volume';
+import { CoordinatesFormatCategory } from '../../mol-plugin-state/formats/coordinates';
+import { TopologyFormatCategory } from '../../mol-plugin-state/formats/topology';
+import { TrajectoryFormatCategory } from '../../mol-plugin-state/formats/trajectory';
+import { VolumeFormatCategory } from '../../mol-plugin-state/formats/volume';
+import { CollapsableControls, CollapsableState } from '../../mol-plugin-ui/base';
+import { Button } from '../../mol-plugin-ui/controls/common';
+import { OpenInBrowserSvg } from '../../mol-plugin-ui/controls/icons';
+import { ParameterControls } from '../../mol-plugin-ui/controls/parameters';
+import { PluginContext } from '../../mol-plugin/context';
+import { formatBytes } from '../../mol-util';
+import { ParamDefinition as PD } from '../../mol-util/param-definition';
+
+type ZenodoFile = {
+    bucket: string
+    checksum: string
+    key: string
+    links: {
+        [key: string]: string
+        self: string
+    }
+    size: number
+    type: string
+}
+
+type ZenodoRecord = {
+    id: number
+    conceptdoi: string
+    conceptrecid: string
+    created: string
+    doi: string
+    files: ZenodoFile[]
+    revision: number
+    updated: string
+    metadata: {
+        title: string
+    }
+}
+
+interface State {
+    busy?: boolean
+    recordValues: PD.Values<typeof ZenodoImportParams>
+    importValues?: PD.Values<ImportParams>
+    importParams?: ImportParams
+    record?: ZenodoRecord
+    files?: ZenodoFile[]
+}
+
+const ZenodoImportParams = {
+    record: PD.Text('', { description: 'Zenodo ID.' })
+};
+
+function createImportParams(files: ZenodoFile[], plugin: PluginContext) {
+    const modelOpts: [string, string][] = [];
+    const topologyOpts: [string, string][] = [];
+    const coordinatesOpts: [string, string][] = [];
+    const volumeOpts: [string, string][] = [];
+    const compressedOpts: [string, string][] = [];
+
+    const structureExts = new Map<string, { format: string, isBinary: boolean }>();
+    const coordinatesExts = new Map<string, { format: string, isBinary: boolean }>();
+    const topologyExts = new Map<string, { format: string, isBinary: boolean }>();
+    const volumeExts = new Map<string, { format: string, isBinary: boolean }>();
+
+    for (const { provider: { category, binaryExtensions, stringExtensions }, name } of plugin.dataFormats.list) {
+        if (category === TrajectoryFormatCategory) {
+            if (binaryExtensions) for (const e of binaryExtensions) structureExts.set(e, { format: name, isBinary: true });
+            if (stringExtensions) for (const e of stringExtensions) structureExts.set(e, { format: name, isBinary: false });
+        } else if (category === VolumeFormatCategory) {
+            if (binaryExtensions) for (const e of binaryExtensions) volumeExts.set(e, { format: name, isBinary: true });
+            if (stringExtensions) for (const e of stringExtensions) volumeExts.set(e, { format: name, isBinary: false });
+        } else if (category === CoordinatesFormatCategory) {
+            if (binaryExtensions) for (const e of binaryExtensions) coordinatesExts.set(e, { format: name, isBinary: true });
+            if (stringExtensions) for (const e of stringExtensions) coordinatesExts.set(e, { format: name, isBinary: false });
+        } else if (category === TopologyFormatCategory) {
+            if (binaryExtensions) for (const e of binaryExtensions) topologyExts.set(e, { format: name, isBinary: true });
+            if (stringExtensions) for (const e of stringExtensions) topologyExts.set(e, { format: name, isBinary: false });
+        }
+    }
+
+    for (const file of files) {
+        const label = `${file.key} (${formatBytes(file.size)})`;
+        if (structureExts.has(file.type)) {
+            const { format, isBinary } = structureExts.get(file.type)!;
+            modelOpts.push([`${file.links.self}|${format}|${isBinary}`, label]);
+            topologyOpts.push([`${file.links.self}|${format}|${isBinary}`, label]);
+        } else if (volumeExts.has(file.type)) {
+            const { format, isBinary } = volumeExts.get(file.type)!;
+            volumeOpts.push([`${file.links.self}|${format}|${isBinary}`, label]);
+        } else if (topologyExts.has(file.type)) {
+            const { format, isBinary } = topologyExts.get(file.type)!;
+            topologyOpts.push([`${file.links.self}|${format}|${isBinary}`, label]);
+        } else if (coordinatesExts.has(file.type)) {
+            const { format, isBinary } = coordinatesExts.get(file.type)!;
+            coordinatesOpts.push([`${file.links.self}|${format}|${isBinary}`, label]);
+        } else if (file.type === 'zip') {
+            compressedOpts.push([`${file.links.self}|${file.type}|true`, label]);
+        }
+    }
+
+    const params: PD.Params = {};
+    let defaultType = '';
+
+    if (modelOpts.length) {
+        defaultType = 'structure';
+        params.structure = PD.Select(modelOpts[0][0], modelOpts);
+    }
+
+    if (topologyOpts.length && coordinatesOpts.length) {
+        if (!defaultType) defaultType = 'trajectory';
+        params.trajectory = PD.Group({
+            topology: PD.Select(topologyOpts[0][0], topologyOpts),
+            coordinates: PD.Select(coordinatesOpts[0][0], coordinatesOpts),
+        }, { isFlat: true });
+    }
+
+    if (volumeOpts.length) {
+        if (!defaultType) defaultType = 'volume';
+        params.volume = PD.Select(volumeOpts[0][0], volumeOpts);
+    }
+
+    if (compressedOpts.length) {
+        if (!defaultType) defaultType = 'compressed';
+        params.compressed = PD.Select(compressedOpts[0][0], compressedOpts);
+    }
+
+    return {
+        type: PD.MappedStatic(defaultType, Object.keys(params).length ? params : { '': PD.EmptyGroup() })
+    };
+}
+type ImportParams = ReturnType<typeof createImportParams>
+
+export class ZenodoImportUI extends CollapsableControls<{}, State> {
+    protected defaultState(): State & CollapsableState {
+        return {
+            header: 'Zenodo Import',
+            isCollapsed: true,
+            brand: { accent: 'cyan', svg: OpenInBrowserSvg },
+            recordValues: PD.getDefaultValues(ZenodoImportParams),
+            importValues: undefined,
+            importParams: undefined,
+            record: undefined,
+            files: undefined,
+        };
+    }
+
+    private recordParamsOnChange = (values: any) => {
+        this.setState({ recordValues: values });
+    };
+
+    private importParamsOnChange = (values: any) => {
+        this.setState({ importValues: values });
+    };
+
+    private loadRecord = async () => {
+        try {
+            this.setState({ busy: true });
+            const record: ZenodoRecord = await this.plugin.runTask(this.plugin.fetch({ url: `https://zenodo.org/api/records/${this.state.recordValues.record}`, type: 'json' }));
+            const importParams = createImportParams(record.files, this.plugin);
+            this.setState({
+                record,
+                files: record.files,
+                busy: false,
+                importValues: PD.getDefaultValues(importParams),
+                importParams
+            });
+        } catch (e) {
+            console.error(e);
+            this.plugin.log.error(`Failed to load Zenodo record '${this.state.recordValues.record}'`);
+            this.setState({ busy: false });
+        }
+    };
+
+    private loadFile = async (values: PD.Values<ImportParams>) => {
+        try {
+            this.setState({ busy: true });
+
+            const t = values.type;
+            if (t.name === 'structure') {
+                const defaultParams = DownloadStructure.createDefaultParams(this.plugin.state.data.root.obj!, this.plugin);
+
+                const [url, format, isBinary] = t.params.split('|');
+
+                await this.plugin.runTask(this.plugin.state.data.applyAction(DownloadStructure, {
+                    source: {
+                        name: 'url',
+                        params: {
+                            url,
+                            format: format as any,
+                            isBinary: isBinary === 'true',
+                            options: defaultParams.source.params.options,
+                        }
+                    }
+                }));
+            } else if (t.name === 'trajectory') {
+                const [topologyUrl, topologyFormat, topologyIsBinary] = t.params.topology.split('|');
+                const [coordinatesUrl, coordinatesFormat, coordinatesIsBinary] = t.params.coordinates.split('|');
+
+                await this.plugin.runTask(this.plugin.state.data.applyAction(LoadTrajectory, {
+                    source: {
+                        name: 'url',
+                        params: {
+                            model: {
+                                url: topologyUrl,
+                                format: topologyFormat as any,
+                                isBinary: topologyIsBinary === 'true',
+                            },
+                            coordinates: {
+                                url: coordinatesUrl,
+                                format: coordinatesFormat as any,
+                                isBinary: coordinatesIsBinary === 'true',
+                            },
+                        }
+                    }
+                }));
+            } else if (t.name === 'volume') {
+                const [url, format, isBinary] = t.params.split('|');
+
+                await this.plugin.runTask(this.plugin.state.data.applyAction(DownloadDensity, {
+                    source: {
+                        name: 'url',
+                        params: {
+                            url,
+                            format: format as any,
+                            isBinary: isBinary === 'true',
+                        }
+                    }
+                }));
+            } else if (t.name === 'compressed') {
+                const [url, format, isBinary] = t.params.split('|');
+
+                await this.plugin.runTask(this.plugin.state.data.applyAction(DownloadFile, {
+                    url,
+                    format: format as any,
+                    isBinary: isBinary === 'true',
+                    visuals: true
+                }));
+            }
+        } catch (e) {
+            console.error(e);
+            this.plugin.log.error(`Failed to load Zenodo file`);
+        } finally {
+            this.setState({ busy: false });
+        }
+    };
+
+    private clearRecord = () => {
+        this.setState({
+            importValues: undefined,
+            importParams: undefined,
+            record: undefined,
+            files: undefined
+        });
+    };
+
+    private renderLoadRecord() {
+        return <div style={{ marginBottom: 10 }}>
+            <ParameterControls params={ZenodoImportParams} values={this.state.recordValues} onChangeValues={this.recordParamsOnChange} isDisabled={this.state.busy} />
+            <Button onClick={this.loadRecord} style={{ marginTop: 1 }} disabled={this.state.busy || !this.state.recordValues.record}>
+                Load Record
+            </Button>
+        </div>;
+    }
+
+    private renderRecordInfo(record: ZenodoRecord) {
+        return <div style={{ marginBottom: 10 }}>
+            <div className='msp-help-text'>
+                <div>Record {`${record.id}`}: <i>{`${record.metadata.title}`}</i></div>
+            </div>
+            <Button onClick={this.clearRecord} style={{ marginTop: 1 }} disabled={this.state.busy}>
+                Clear
+            </Button>
+        </div>;
+    }
+
+    private renderImportFile(params: ImportParams, values: PD.Values<ImportParams>) {
+        return values.type.name ? <div style={{ marginBottom: 10 }}>
+            <ParameterControls params={params} values={this.state.importValues} onChangeValues={this.importParamsOnChange} isDisabled={this.state.busy} />
+            <Button onClick={() => this.loadFile(values)} style={{ marginTop: 1 }} disabled={this.state.busy}>
+                Import File
+            </Button>
+        </div> : <div className='msp-help-text' style={{ marginBottom: 10 }}>
+            <div>No supported files</div>
+        </div>;
+    }
+
+    protected renderControls(): JSX.Element | null {
+        return <>
+            {!this.state.record ? this.renderLoadRecord() : null}
+            {this.state.record ? this.renderRecordInfo(this.state.record) : null}
+            {this.state.importParams && this.state.importValues ? this.renderImportFile(this.state.importParams, this.state.importValues) : null}
+        </>;
+    }
+}

src/mol-canvas3d/camera.ts

@@ -10,6 +10,7 @@ import { Viewport, cameraProject, cameraUnproject } from './camera/util';
 import { CameraTransitionManager } from './camera/transition';
 import { BehaviorSubject } from 'rxjs';
 import { Scene } from '../mol-gl/scene';
+import { assertUnreachable } from '../mol-util/type-helpers';
 
 export { ICamera, Camera };
 
@@ -84,7 +85,7 @@ class Camera implements ICamera {
         switch (this.state.mode) {
             case 'orthographic': updateOrtho(this); break;
             case 'perspective': updatePers(this); break;
-            default: throw new Error('unknown camera mode');
+            default: assertUnreachable(this.state.mode);
         }
 
         const changed = !Mat4.areEqual(this.projection, this.prevProjection, EPSILON) || !Mat4.areEqual(this.view, this.prevView, EPSILON);

src/mol-canvas3d/canvas3d.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author David Sehnal <david.sehnal@gmail.com>
@@ -236,7 +236,7 @@ interface Canvas3D {
     /** 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, noDraw?: boolean): void
+    mark(loci: Representation.Loci, action: MarkerAction): void
     getLoci(pickingId: PickingId | undefined): Representation.Loci
 
     notifyDidDraw: boolean,
@@ -345,34 +345,43 @@ namespace Canvas3D {
             return { loci, repr };
         }
 
-        function mark(reprLoci: Representation.Loci, action: MarkerAction, noDraw = false) {
+        let markBuffer: [reprLoci: Representation.Loci, action: MarkerAction][] = [];
+
+        function mark(reprLoci: Representation.Loci, action: MarkerAction) {
+            // NOTE: might try to optimize a case with opposite actions for the
+            //       same loci. Tho this might end up being more expensive (and error prone)
+            //       then just applying everything "naively".
+            markBuffer.push([reprLoci, action]);
+        }
+
+        function resolveMarking() {
+            let changed = false;
+            for (const [r, l] of markBuffer) {
+                changed = applyMark(r, l) || changed;
+            }
+            markBuffer = [];
+            if (changed) {
+                scene.update(void 0, true);
+                helper.handle.scene.update(void 0, true);
+                helper.camera.scene.update(void 0, true);
+            }
+            return changed;
+        }
+
+        function applyMark(reprLoci: Representation.Loci, action: MarkerAction) {
             const { repr, loci } = reprLoci;
             let changed = false;
             if (repr) {
-                changed = repr.mark(loci, action);
+                changed = repr.mark(loci, action) || changed;
             } else {
-                changed = helper.handle.mark(loci, action);
-                changed = helper.camera.mark(loci, action) || changed;
                 reprRenderObjects.forEach((_, _repr) => { changed = _repr.mark(loci, action) || changed; });
             }
-            if (changed) {
-                if (noDraw) {
-                    // Even with `noDraw` make sure changes will be rendered.
-                    // Note that with this calling mark (with or without `noDraw`) multiple times
-                    // during a JS event loop iteration will only result in a single render call.
-                    forceNextRender = true;
-                } else {
-                    scene.update(void 0, true);
-                    helper.handle.scene.update(void 0, true);
-                    helper.camera.scene.update(void 0, true);
-                    const prevPickDirty = pickHelper.dirty;
-                    draw({ force: true, allowMulti: true });
-                    pickHelper.dirty = prevPickDirty; // marking does not change picking buffers
-                }
-            }
+            changed = helper.handle.mark(loci, action) || changed;
+            changed = helper.camera.mark(loci, action) || changed;
+            return changed;
         }
 
-        function render(force: boolean, allowMulti: boolean) {
+        function render(force: boolean) {
             if (webgl.isContextLost) return false;
 
             let resized = false;
@@ -386,6 +395,8 @@ namespace Canvas3D {
                 y > gl.drawingBufferHeight || y + height < 0
             ) return false;
 
+            const markingUpdated = resolveMarking();
+
             let didRender = false;
             controls.update(currentTime);
             const cameraChanged = camera.update();
@@ -393,9 +404,9 @@ namespace Canvas3D {
             const shouldRender = force || cameraChanged || resized || forceNextRender;
             forceNextRender = false;
 
-            const multiSampleChanged = multiSampleHelper.update(shouldRender, p.multiSample);
+            const multiSampleChanged = multiSampleHelper.update(markingUpdated || shouldRender, p.multiSample);
 
-            if (shouldRender || multiSampleChanged) {
+            if (shouldRender || multiSampleChanged || markingUpdated) {
                 let cam: Camera | StereoCamera = camera;
                 if (p.camera.stereo.name === 'on') {
                     stereoCamera.update();
@@ -404,12 +415,13 @@ namespace Canvas3D {
 
                 const ctx = { renderer, camera: cam, scene, helper };
                 if (MultiSamplePass.isEnabled(p.multiSample)) {
-                    const forceOn = !cameraChanged && allowMulti && !controls.isAnimating;
+                    const forceOn = !cameraChanged && markingUpdated && !controls.isAnimating;
                     multiSampleHelper.render(ctx, p, true, forceOn);
                 } else {
                     passes.draw.render(ctx, p, true);
                 }
-                pickHelper.dirty = true;
+                // if only marking has updated, do not set the flag to dirty
+                pickHelper.dirty = pickHelper.dirty || shouldRender;
                 didRender = true;
             }
 
@@ -421,9 +433,9 @@ namespace Canvas3D {
         let currentTime = 0;
         let drawPaused = false;
 
-        function draw(options?: { force?: boolean, allowMulti?: boolean }) {
+        function draw(options?: { force?: boolean }) {
             if (drawPaused) return;
-            if (render(!!options?.force, !!options?.allowMulti) && notifyDidDraw) {
+            if (render(!!options?.force) && notifyDidDraw) {
                 didDraw.next(now() - startTime as now.Timestamp);
             }
         }
@@ -831,6 +843,8 @@ namespace Canvas3D {
             dispose: () => {
                 contextRestoredSub.unsubscribe();
 
+                markBuffer = [];
+
                 scene.clear();
                 helper.debug.clear();
                 controls.dispose();

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

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -17,7 +17,7 @@ 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';
+import { DataLoci, EmptyLoci, isEveryLoci, Loci } from '../../mol-model/loci';
 import { Shape } from '../../mol-model/shape';
 import { Visual } from '../../mol-repr/visual';
 import { ColorNames } from '../../mol-util/color/names';
@@ -113,8 +113,10 @@ export class CameraHelper {
 
     mark(loci: Loci, action: MarkerAction) {
         if (!MarkerActions.is(MarkerActions.Highlighting, action)) return false;
-        if (!isCameraAxesLoci(loci)) return false;
-        if (loci.data !== this) return false;
+        if (!isEveryLoci(loci)) {
+            if (!isCameraAxesLoci(loci)) return false;
+            if (loci.data !== this) return false;
+        }
         return Visual.mark(this.renderObject, loci, action, this.eachGroup);
     }
 

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

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -20,7 +20,7 @@ import produce from 'immer';
 import { Shape } from '../../mol-model/shape';
 import { PickingId } from '../../mol-geo/geometry/picking';
 import { Camera } from '../camera';
-import { DataLoci, EmptyLoci, Loci } from '../../mol-model/loci';
+import { DataLoci, EmptyLoci, isEveryLoci, 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';
@@ -121,8 +121,10 @@ export class HandleHelper {
 
     mark(loci: Loci, action: MarkerAction) {
         if (!MarkerActions.is(MarkerActions.Highlighting, action)) return false;
-        if (!isHandleLoci(loci)) return false;
-        if (loci.data !== this) return false;
+        if (!isEveryLoci(loci)) {
+            if (!isHandleLoci(loci)) return false;
+            if (loci.data !== this) return false;
+        }
         return Visual.mark(this.renderObject, loci, action, this.eachGroup);
     }
 

src/mol-canvas3d/passes/draw.ts

@@ -11,48 +11,16 @@ import { Renderer } from '../../mol-gl/renderer';
 import { Scene } from '../../mol-gl/scene';
 import { Texture } from '../../mol-gl/webgl/texture';
 import { Camera, ICamera } from '../camera';
-import { QuadSchema, QuadValues } from '../../mol-gl/compute/util';
-import { DefineSpec, TextureSpec, UniformSpec, Values } from '../../mol-gl/renderable/schema';
-import { ComputeRenderable, createComputeRenderable } from '../../mol-gl/renderable';
-import { ShaderCode } from '../../mol-gl/shader-code';
-import { createComputeRenderItem } from '../../mol-gl/webgl/render-item';
 import { ValueCell } from '../../mol-util';
 import { Vec2 } from '../../mol-math/linear-algebra';
 import { Helper } from '../helper/helper';
 
-import { quad_vert } from '../../mol-gl/shader/quad.vert';
-import { depthMerge_frag } from '../../mol-gl/shader/depth-merge.frag';
 import { StereoCamera } from '../camera/stereo';
 import { WboitPass } from './wboit';
 import { AntialiasingPass, PostprocessingPass, PostprocessingProps } from './postprocessing';
 import { MarkingPass, MarkingProps } from './marking';
 import { CopyRenderable, createCopyRenderable } from '../../mol-gl/compute/util';
 
-const DepthMergeSchema = {
-    ...QuadSchema,
-    tDepthPrimitives: TextureSpec('texture', 'depth', 'ushort', 'nearest'),
-    tDepthVolumes: TextureSpec('texture', 'depth', 'ushort', 'nearest'),
-    uTexSize: UniformSpec('v2'),
-    dPackedDepth: DefineSpec('boolean'),
-};
-const DepthMergeShaderCode = ShaderCode('depth-merge', quad_vert, depthMerge_frag);
-type DepthMergeRenderable = ComputeRenderable<Values<typeof DepthMergeSchema>>
-
-function getDepthMergeRenderable(ctx: WebGLContext, depthTexturePrimitives: Texture, depthTextureVolumes: Texture, packedDepth: boolean): DepthMergeRenderable {
-    const values: Values<typeof DepthMergeSchema> = {
-        ...QuadValues,
-        tDepthPrimitives: ValueCell.create(depthTexturePrimitives),
-        tDepthVolumes: ValueCell.create(depthTextureVolumes),
-        uTexSize: ValueCell.create(Vec2.create(depthTexturePrimitives.getWidth(), depthTexturePrimitives.getHeight())),
-        dPackedDepth: ValueCell.create(packedDepth),
-    };
-
-    const schema = { ...DepthMergeSchema };
-    const renderItem = createComputeRenderItem(ctx, 'triangles', DepthMergeShaderCode, schema, values);
-
-    return createComputeRenderable(renderItem, values);
-}
-
 type Props = {
     postprocessing: PostprocessingProps
     marking: MarkingProps
@@ -70,16 +38,13 @@ export class DrawPass {
     private readonly drawTarget: RenderTarget;
 
     readonly colorTarget: RenderTarget;
-    readonly depthTexture: Texture;
-    readonly depthTexturePrimitives: Texture;
+    readonly depthTextureTransparent: Texture;
+    readonly depthTextureOpaque: Texture;
 
     readonly packedDepth: boolean;
 
-    private depthTarget: RenderTarget;
-    private depthTargetPrimitives: RenderTarget | null;
-    private depthTargetVolumes: RenderTarget | null;
-    private depthTextureVolumes: Texture;
-    private depthMerge: DepthMergeRenderable;
+    private depthTargetTransparent: RenderTarget;
+    private depthTargetOpaque: RenderTarget | null;
 
     private copyFboTarget: CopyRenderable;
     private copyFboPostprocessing: CopyRenderable;
@@ -101,19 +66,15 @@ export class DrawPass {
         this.colorTarget = webgl.createRenderTarget(width, height, true, 'uint8', 'linear');
         this.packedDepth = !extensions.depthTexture;
 
-        this.depthTarget = webgl.createRenderTarget(width, height);
-        this.depthTexture = this.depthTarget.texture;
+        this.depthTargetTransparent = webgl.createRenderTarget(width, height);
+        this.depthTextureTransparent = this.depthTargetTransparent.texture;
 
-        this.depthTargetPrimitives = this.packedDepth ? webgl.createRenderTarget(width, height) : null;
-        this.depthTargetVolumes = this.packedDepth ? webgl.createRenderTarget(width, height) : null;
+        this.depthTargetOpaque = this.packedDepth ? webgl.createRenderTarget(width, height) : null;
 
-        this.depthTexturePrimitives = this.depthTargetPrimitives ? this.depthTargetPrimitives.texture : resources.texture('image-depth', 'depth', isWebGL2 ? 'float' : 'ushort', 'nearest');
-        this.depthTextureVolumes = this.depthTargetVolumes ? this.depthTargetVolumes.texture : resources.texture('image-depth', 'depth', isWebGL2 ? 'float' : 'ushort', 'nearest');
+        this.depthTextureOpaque = this.depthTargetOpaque ? this.depthTargetOpaque.texture : resources.texture('image-depth', 'depth', isWebGL2 ? 'float' : 'ushort', 'nearest');
         if (!this.packedDepth) {
-            this.depthTexturePrimitives.define(width, height);
-            this.depthTextureVolumes.define(width, height);
+            this.depthTextureOpaque.define(width, height);
         }
-        this.depthMerge = getDepthMergeRenderable(webgl, this.depthTexturePrimitives, this.depthTextureVolumes, this.packedDepth);
 
         this.wboit = enableWboit ? new WboitPass(webgl, width, height) : undefined;
         this.marking = new MarkingPass(webgl, width, height);
@@ -134,22 +95,14 @@ export class DrawPass {
 
         if (width !== w || height !== h) {
             this.colorTarget.setSize(width, height);
-            this.depthTarget.setSize(width, height);
+            this.depthTargetTransparent.setSize(width, height);
 
-            if (this.depthTargetPrimitives) {
-                this.depthTargetPrimitives.setSize(width, height);
+            if (this.depthTargetOpaque) {
+                this.depthTargetOpaque.setSize(width, height);
             } else {
-                this.depthTexturePrimitives.define(width, height);
+                this.depthTextureOpaque.define(width, height);
             }
 
-            if (this.depthTargetVolumes) {
-                this.depthTargetVolumes.setSize(width, height);
-            } else {
-                this.depthTextureVolumes.define(width, height);
-            }
-
-            ValueCell.update(this.depthMerge.values.uTexSize, Vec2.set(this.depthMerge.values.uTexSize.ref.value, width, height));
-
             ValueCell.update(this.copyFboTarget.values.uTexSize, Vec2.set(this.copyFboTarget.values.uTexSize.ref.value, width, height));
             ValueCell.update(this.copyFboPostprocessing.values.uTexSize, Vec2.set(this.copyFboPostprocessing.values.uTexSize.ref.value, width, height));
 
@@ -163,20 +116,6 @@ export class DrawPass {
         }
     }
 
-    private _depthMerge() {
-        const { state, gl } = this.webgl;
-
-        this.depthMerge.update();
-        this.depthTarget.bind();
-        state.disable(gl.BLEND);
-        state.disable(gl.DEPTH_TEST);
-        state.disable(gl.CULL_FACE);
-        state.depthMask(false);
-        state.clearColor(1, 1, 1, 1);
-        gl.clear(gl.COLOR_BUFFER_BIT);
-        this.depthMerge.render();
-    }
-
     private _renderWboit(renderer: Renderer, camera: ICamera, scene: Scene, transparentBackground: boolean, postprocessingProps: PostprocessingProps) {
         if (!this.wboit?.supported) throw new Error('expected wboit to be supported');
 
@@ -184,38 +123,37 @@ export class DrawPass {
         renderer.clear(true);
 
         // render opaque primitives
-        this.depthTexturePrimitives.attachFramebuffer(this.colorTarget.framebuffer, 'depth');
+        this.depthTextureOpaque.attachFramebuffer(this.colorTarget.framebuffer, 'depth');
         this.colorTarget.bind();
         renderer.clearDepth();
         renderer.renderWboitOpaque(scene.primitives, camera, null);
 
-        // render opaque volumes
-        this.depthTextureVolumes.attachFramebuffer(this.colorTarget.framebuffer, 'depth');
-        this.colorTarget.bind();
-        renderer.clearDepth();
-        renderer.renderWboitOpaque(scene.volumes, camera, this.depthTexturePrimitives);
-
-        // merge depth of opaque primitives and volumes
-        this._depthMerge();
-
         if (PostprocessingPass.isEnabled(postprocessingProps)) {
+            if (PostprocessingPass.isOutlineEnabled(postprocessingProps)) {
+                this.depthTargetTransparent.bind();
+                renderer.clearDepth(true);
+                if (scene.opacityAverage < 1) {
+                    renderer.renderDepthTransparent(scene.primitives, camera, this.depthTextureOpaque);
+                }
+            }
+
             this.postprocessing.render(camera, false, transparentBackground, renderer.props.backgroundColor, postprocessingProps);
         }
 
         // render transparent primitives and volumes
-        this.wboit.bind();
-        renderer.renderWboitTransparent(scene.primitives, camera, this.depthTexture);
-        renderer.renderWboitTransparent(scene.volumes, camera, this.depthTexture);
+        if (scene.opacityAverage < 1 || scene.volumes.renderables.length > 0) {
+            this.wboit.bind();
+            renderer.renderWboitTransparent(scene.primitives, camera, this.depthTextureOpaque);
+            renderer.renderWboitTransparent(scene.volumes, camera, this.depthTextureOpaque);
 
-        // evaluate wboit
-        if (PostprocessingPass.isEnabled(postprocessingProps)) {
-            this.depthTexturePrimitives.attachFramebuffer(this.postprocessing.target.framebuffer, 'depth');
-            this.postprocessing.target.bind();
-        } else {
-            this.depthTexturePrimitives.attachFramebuffer(this.colorTarget.framebuffer, 'depth');
-            this.colorTarget.bind();
+            // evaluate wboit
+            if (PostprocessingPass.isEnabled(postprocessingProps)) {
+                this.postprocessing.target.bind();
+            } else {
+                this.colorTarget.bind();
+            }
+            this.wboit.render();
         }
-        this.wboit.render();
     }
 
     private _renderBlended(renderer: Renderer, camera: ICamera, scene: Scene, toDrawingBuffer: boolean, transparentBackground: boolean, postprocessingProps: PostprocessingProps) {
@@ -224,7 +162,7 @@ export class DrawPass {
         } else {
             this.colorTarget.bind();
             if (!this.packedDepth) {
-                this.depthTexturePrimitives.attachFramebuffer(this.colorTarget.framebuffer, 'depth');
+                this.depthTextureOpaque.attachFramebuffer(this.colorTarget.framebuffer, 'depth');
             }
         }
 
@@ -234,44 +172,38 @@ export class DrawPass {
         if (!toDrawingBuffer) {
             // do a depth pass if not rendering to drawing buffer and
             // extensions.depthTexture is unsupported (i.e. depthTarget is set)
-            if (this.depthTargetPrimitives) {
-                this.depthTargetPrimitives.bind();
-                renderer.clear(false);
-                // TODO: this should only render opaque
-                renderer.renderDepth(scene.primitives, camera, null);
+            if (this.depthTargetOpaque) {
+                this.depthTargetOpaque.bind();
+                renderer.clearDepth(true);
+                renderer.renderDepthOpaque(scene.primitives, camera, null);
                 this.colorTarget.bind();
             }
 
-            // do direct-volume rendering
-            if (!this.packedDepth) {
-                this.depthTextureVolumes.attachFramebuffer(this.colorTarget.framebuffer, 'depth');
-                renderer.clearDepth(); // from previous frame
-            }
-            renderer.renderBlendedVolumeOpaque(scene.volumes, camera, this.depthTexturePrimitives);
-
-            // do volume depth pass if extensions.depthTexture is unsupported (i.e. depthTarget is set)
-            if (this.depthTargetVolumes) {
-                this.depthTargetVolumes.bind();
-                renderer.clear(false);
-                renderer.renderDepth(scene.volumes, camera, this.depthTexturePrimitives);
-                this.colorTarget.bind();
-            }
-
-            // merge depths from primitive and volume rendering
-            this._depthMerge();
-            this.colorTarget.bind();
-
             if (PostprocessingPass.isEnabled(postprocessingProps)) {
-                this.postprocessing.render(camera, false, transparentBackground, renderer.props.backgroundColor, postprocessingProps);
-            }
-            renderer.renderBlendedVolumeTransparent(scene.volumes, camera, this.depthTexturePrimitives);
+                if (!this.packedDepth) {
+                    this.depthTextureOpaque.detachFramebuffer(this.postprocessing.target.framebuffer, 'depth');
+                } else {
+                    this.colorTarget.depthRenderbuffer?.detachFramebuffer(this.postprocessing.target.framebuffer);
+                }
 
-            const target = PostprocessingPass.isEnabled(postprocessingProps)
-                ? this.postprocessing.target : this.colorTarget;
-            if (!this.packedDepth) {
-                this.depthTexturePrimitives.attachFramebuffer(target.framebuffer, 'depth');
+                if (PostprocessingPass.isOutlineEnabled(postprocessingProps)) {
+                    this.depthTargetTransparent.bind();
+                    renderer.clearDepth(true);
+                    if (scene.opacityAverage < 1) {
+                        renderer.renderDepthTransparent(scene.primitives, camera, this.depthTextureOpaque);
+                    }
+                }
+
+                this.postprocessing.render(camera, false, transparentBackground, renderer.props.backgroundColor, postprocessingProps);
+
+                if (!this.packedDepth) {
+                    this.depthTextureOpaque.attachFramebuffer(this.postprocessing.target.framebuffer, 'depth');
+                } else {
+                    this.colorTarget.depthRenderbuffer?.attachFramebuffer(this.postprocessing.target.framebuffer);
+                }
             }
-            target.bind();
+
+            renderer.renderBlendedVolume(scene.volumes, camera, this.depthTextureOpaque);
         }
 
         renderer.renderBlendedTransparent(scene.primitives, camera, null);
@@ -307,19 +239,21 @@ export class DrawPass {
         }
 
         if (markingEnabled) {
-            const markingDepthTest = props.marking.ghostEdgeStrength < 1;
-            if (markingDepthTest) {
-                this.marking.depthTarget.bind();
+            if (scene.markerAverage > 0) {
+                const markingDepthTest = props.marking.ghostEdgeStrength < 1;
+                if (markingDepthTest && scene.markerAverage !== 1) {
+                    this.marking.depthTarget.bind();
+                    renderer.clear(false, true);
+                    renderer.renderMarkingDepth(scene.primitives, camera, null);
+                }
+
+                this.marking.maskTarget.bind();
                 renderer.clear(false, true);
-                renderer.renderMarkingDepth(scene.primitives, camera, null);
+                renderer.renderMarkingMask(scene.primitives, camera, markingDepthTest ? this.marking.depthTarget.texture : null);
+
+                this.marking.update(props.marking);
+                this.marking.render(camera.viewport, postprocessingEnabled ? this.postprocessing.target : this.colorTarget);
             }
-
-            this.marking.maskTarget.bind();
-            renderer.clear(false, true);
-            renderer.renderMarkingMask(scene.primitives, camera, markingDepthTest ? this.marking.depthTarget.texture : null);
-
-            this.marking.update(props.marking);
-            this.marking.render(camera.viewport, postprocessingEnabled ? this.postprocessing.target : this.colorTarget);
         }
 
         if (helper.debug.isEnabled) {

src/mol-canvas3d/passes/multi-sample.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -157,6 +157,14 @@ export class MultiSamplePass {
             ValueCell.update(compose.values.uWeight, sampleWeight);
 
             // render scene
+            if (i === 0) {
+                drawPass.postprocessing.setOcclusionOffset(0, 0);
+            } else {
+                drawPass.postprocessing.setOcclusionOffset(
+                    offset[0] / width,
+                    offset[1] / height
+                );
+            }
             drawPass.render(ctx, props, false);
 
             // compose rendered scene with compose target
@@ -175,6 +183,8 @@ export class MultiSamplePass {
             compose.render();
         }
 
+        drawPass.postprocessing.setOcclusionOffset(0, 0);
+
         ValueCell.update(compose.values.uWeight, 1.0);
         ValueCell.update(compose.values.tColor, composeTarget.texture);
         compose.update();
@@ -236,6 +246,14 @@ export class MultiSamplePass {
                 camera.update();
 
                 // render scene
+                if (sampleIndex === 0) {
+                    drawPass.postprocessing.setOcclusionOffset(0, 0);
+                } else {
+                    drawPass.postprocessing.setOcclusionOffset(
+                        offset[0] / width,
+                        offset[1] / height
+                    );
+                }
                 drawPass.render(ctx, props, false);
 
                 // compose rendered scene with compose target
@@ -258,6 +276,8 @@ export class MultiSamplePass {
             }
         }
 
+        drawPass.postprocessing.setOcclusionOffset(0, 0);
+
         this.bindOutputTarget(toDrawingBuffer);
         gl.viewport(x, y, width, height);
         gl.scissor(x, y, width, height);
@@ -291,23 +311,23 @@ const JitterVectors = [
         [0, 0]
     ],
     [
-        [4, 4], [-4, -4]
+        [0, 0], [-4, -4]
     ],
     [
-        [-2, -6], [6, -2], [-6, 2], [2, 6]
+        [0, 0], [6, -2], [-6, 2], [2, 6]
     ],
     [
-        [1, -3], [-1, 3], [5, 1], [-3, -5],
+        [0, 0], [-1, 3], [5, 1], [-3, -5],
         [-5, 5], [-7, -1], [3, 7], [7, -7]
     ],
     [
-        [1, 1], [-1, -3], [-3, 2], [4, -1],
+        [0, 0], [-1, -3], [-3, 2], [4, -1],
         [-5, -2], [2, 5], [5, 3], [3, -5],
         [-2, 6], [0, -7], [-4, -6], [-6, 4],
         [-8, 0], [7, -4], [6, 7], [-7, -8]
     ],
     [
-        [-4, -7], [-7, -5], [-3, -5], [-5, -4],
+        [0, 0], [-7, -5], [-3, -5], [-5, -4],
         [-1, -4], [-2, -2], [-6, -1], [-4, 0],
         [-7, 1], [-1, 2], [-6, 3], [-3, 3],
         [-7, 6], [-3, 6], [-5, 7], [-1, 7],

src/mol-canvas3d/passes/pick.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -8,7 +8,6 @@ import { PickingId } from '../../mol-geo/geometry/picking';
 import { PickType, Renderer } from '../../mol-gl/renderer';
 import { Scene } from '../../mol-gl/scene';
 import { WebGLContext } from '../../mol-gl/webgl/context';
-import { GraphicsRenderVariant } from '../../mol-gl/webgl/render-item';
 import { RenderTarget } from '../../mol-gl/webgl/render-target';
 import { Vec3 } from '../../mol-math/linear-algebra';
 import { spiral2d } from '../../mol-math/misc';
@@ -64,13 +63,11 @@ export class PickPass {
         }
     }
 
-    private renderVariant(renderer: Renderer, camera: ICamera, scene: Scene, helper: Helper, variant: GraphicsRenderVariant, pickType: number) {
-        const depth = this.drawPass.depthTexturePrimitives;
+    private renderVariant(renderer: Renderer, camera: ICamera, scene: Scene, helper: Helper, variant: 'pick' | 'depth', pickType: number) {
         renderer.clear(false);
 
         renderer.update(camera);
         renderer.renderPick(scene.primitives, camera, variant, null, pickType);
-        renderer.renderPick(scene.volumes, camera, variant, depth, pickType);
         renderer.renderPick(helper.handle.scene, camera, variant, null, pickType);
 
         if (helper.camera.isEnabled) {

src/mol-canvas3d/passes/postprocessing.ts

@@ -1,11 +1,11 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author Áron Samuel Kovács <aron.kovacs@mail.muni.cz>
  */
 
-import { QuadSchema, QuadValues } from '../../mol-gl/compute/util';
+import { CopyRenderable, createCopyRenderable, QuadSchema, QuadValues } from '../../mol-gl/compute/util';
 import { TextureSpec, Values, UniformSpec, DefineSpec } from '../../mol-gl/renderable/schema';
 import { ShaderCode } from '../../mol-gl/shader-code';
 import { WebGLContext } from '../../mol-gl/webgl/context';
@@ -30,7 +30,8 @@ import { SmaaParams, SmaaPass } from './smaa';
 
 const OutlinesSchema = {
     ...QuadSchema,
-    tDepth: TextureSpec('texture', 'rgba', 'ubyte', 'nearest'),
+    tDepthOpaque: TextureSpec('texture', 'rgba', 'ubyte', 'nearest'),
+    tDepthTransparent: TextureSpec('texture', 'rgba', 'ubyte', 'nearest'),
     uTexSize: UniformSpec('v2'),
 
     dOrthographic: DefineSpec('number'),
@@ -41,11 +42,15 @@ const OutlinesSchema = {
 };
 type OutlinesRenderable = ComputeRenderable<Values<typeof OutlinesSchema>>
 
-function getOutlinesRenderable(ctx: WebGLContext, depthTexture: Texture): OutlinesRenderable {
+function getOutlinesRenderable(ctx: WebGLContext, depthTextureOpaque: Texture, depthTextureTransparent: Texture): OutlinesRenderable {
+    const width = depthTextureOpaque.getWidth();
+    const height = depthTextureOpaque.getHeight();
+
     const values: Values<typeof OutlinesSchema> = {
         ...QuadValues,
-        tDepth: ValueCell.create(depthTexture),
-        uTexSize: ValueCell.create(Vec2.create(depthTexture.getWidth(), depthTexture.getHeight())),
+        tDepthOpaque: ValueCell.create(depthTextureOpaque),
+        tDepthTransparent: ValueCell.create(depthTextureTransparent),
+        uTexSize: ValueCell.create(Vec2.create(width, height)),
 
         dOrthographic: ValueCell.create(0),
         uNear: ValueCell.create(1),
@@ -183,7 +188,8 @@ const PostprocessingSchema = {
     ...QuadSchema,
     tSsaoDepth: TextureSpec('texture', 'rgba', 'ubyte', 'nearest'),
     tColor: TextureSpec('texture', 'rgba', 'ubyte', 'nearest'),
-    tDepth: TextureSpec('texture', 'rgba', 'ubyte', 'nearest'),
+    tDepthOpaque: TextureSpec('texture', 'rgba', 'ubyte', 'nearest'),
+    tDepthTransparent: TextureSpec('texture', 'rgba', 'ubyte', 'nearest'),
     tOutlines: TextureSpec('texture', 'rgba', 'ubyte', 'nearest'),
     uTexSize: UniformSpec('v2'),
 
@@ -199,6 +205,7 @@ const PostprocessingSchema = {
     uMaxPossibleViewZDiff: UniformSpec('f'),
 
     dOcclusionEnable: DefineSpec('boolean'),
+    uOcclusionOffset: UniformSpec('v2'),
 
     dOutlineEnable: DefineSpec('boolean'),
     dOutlineScale: DefineSpec('number'),
@@ -206,12 +213,13 @@ const PostprocessingSchema = {
 };
 type PostprocessingRenderable = ComputeRenderable<Values<typeof PostprocessingSchema>>
 
-function getPostprocessingRenderable(ctx: WebGLContext, colorTexture: Texture, depthTexture: Texture, outlinesTexture: Texture, ssaoDepthTexture: Texture): PostprocessingRenderable {
+function getPostprocessingRenderable(ctx: WebGLContext, colorTexture: Texture, depthTextureOpaque: Texture, depthTextureTransparent: Texture, outlinesTexture: Texture, ssaoDepthTexture: Texture): PostprocessingRenderable {
     const values: Values<typeof PostprocessingSchema> = {
         ...QuadValues,
         tSsaoDepth: ValueCell.create(ssaoDepthTexture),
         tColor: ValueCell.create(colorTexture),
-        tDepth: ValueCell.create(depthTexture),
+        tDepthOpaque: ValueCell.create(depthTextureOpaque),
+        tDepthTransparent: ValueCell.create(depthTextureTransparent),
         tOutlines: ValueCell.create(outlinesTexture),
         uTexSize: ValueCell.create(Vec2.create(colorTexture.getWidth(), colorTexture.getHeight())),
 
@@ -227,6 +235,7 @@ function getPostprocessingRenderable(ctx: WebGLContext, colorTexture: Texture, d
         uMaxPossibleViewZDiff: ValueCell.create(0.5),
 
         dOcclusionEnable: ValueCell.create(true),
+        uOcclusionOffset: ValueCell.create(Vec2.create(0, 0)),
 
         dOutlineEnable: ValueCell.create(false),
         dOutlineScale: ValueCell.create(1),
@@ -244,9 +253,10 @@ export const PostprocessingParams = {
     occlusion: PD.MappedStatic('on', {
         on: PD.Group({
             samples: PD.Numeric(32, { min: 1, max: 256, step: 1 }),
-            radius: PD.Numeric(5, { min: 0, max: 10, step: 0.1 }, { description: 'Final radius is 2^x.' }),
+            radius: PD.Numeric(5, { min: 0, max: 10, step: 0.1 }, { description: 'Final occlusion radius is 2^x' }),
             bias: PD.Numeric(0.8, { min: 0, max: 3, step: 0.1 }),
             blurKernelSize: PD.Numeric(15, { min: 1, max: 25, step: 2 }),
+            resolutionScale: PD.Numeric(1, { min: 0.1, max: 1, step: 0.05 }, { description: 'Adjust resolution of occlusion calculation' }),
         }),
         off: PD.Group({})
     }, { cycle: true, description: 'Darken occluded crevices with the ambient occlusion effect' }),
@@ -271,6 +281,10 @@ export class PostprocessingPass {
         return props.occlusion.name === 'on' || props.outline.name === 'on';
     }
 
+    static isOutlineEnabled(props: PostprocessingProps) {
+        return props.outline.name === 'on';
+    }
+
     readonly target: RenderTarget;
 
     private readonly outlinesTarget: RenderTarget;
@@ -281,6 +295,9 @@ export class PostprocessingPass {
     private readonly ssaoBlurFirstPassFramebuffer: Framebuffer;
     private readonly ssaoBlurSecondPassFramebuffer: Framebuffer;
 
+    private readonly downsampledDepthTarget: RenderTarget;
+    private readonly downsampleDepthRenderable: CopyRenderable;
+
     private readonly ssaoDepthTexture: Texture;
     private readonly ssaoDepthBlurProxyTexture: Texture;
 
@@ -290,30 +307,31 @@ export class PostprocessingPass {
 
     private nSamples: number;
     private blurKernelSize: number;
+    private downsampleFactor: number;
 
     private readonly renderable: PostprocessingRenderable;
 
     private ssaoScale: number;
     private calcSsaoScale() {
         // downscale ssao for high pixel-ratios
-        return Math.min(1, 1 / this.webgl.pixelRatio);
+        return Math.min(1, 1 / this.webgl.pixelRatio) * this.downsampleFactor;
     }
 
-    constructor(private webgl: WebGLContext, drawPass: DrawPass) {
-        this.ssaoScale = this.calcSsaoScale();
-
-        const { colorTarget, depthTexture } = drawPass;
+    constructor(private webgl: WebGLContext, private drawPass: DrawPass) {
+        const { colorTarget, depthTextureTransparent, depthTextureOpaque } = drawPass;
         const width = colorTarget.getWidth();
         const height = colorTarget.getHeight();
 
         this.nSamples = 1;
         this.blurKernelSize = 1;
+        this.downsampleFactor = 1;
+        this.ssaoScale = this.calcSsaoScale();
 
         // needs to be linear for anti-aliasing pass
         this.target = webgl.createRenderTarget(width, height, false, 'uint8', 'linear');
 
         this.outlinesTarget = webgl.createRenderTarget(width, height, false);
-        this.outlinesRenderable = getOutlinesRenderable(webgl, depthTexture);
+        this.outlinesRenderable = getOutlinesRenderable(webgl, depthTextureOpaque, depthTextureTransparent);
 
         this.randomHemisphereVector = [];
         for (let i = 0; i < 256; i++) {
@@ -332,20 +350,23 @@ export class PostprocessingPass {
         const sw = Math.floor(width * this.ssaoScale);
         const sh = Math.floor(height * this.ssaoScale);
 
-        this.ssaoDepthTexture = webgl.resources.texture('image-uint8', 'rgba', 'ubyte', 'nearest');
+        this.downsampledDepthTarget = webgl.createRenderTarget(sw, sh, false, 'uint8', 'linear');
+        this.downsampleDepthRenderable = createCopyRenderable(webgl, depthTextureOpaque);
+
+        this.ssaoDepthTexture = webgl.resources.texture('image-uint8', 'rgba', 'ubyte', 'linear');
         this.ssaoDepthTexture.define(sw, sh);
         this.ssaoDepthTexture.attachFramebuffer(this.ssaoFramebuffer, 'color0');
 
-        this.ssaoDepthBlurProxyTexture = webgl.resources.texture('image-uint8', 'rgba', 'ubyte', 'nearest');
+        this.ssaoDepthBlurProxyTexture = webgl.resources.texture('image-uint8', 'rgba', 'ubyte', 'linear');
         this.ssaoDepthBlurProxyTexture.define(sw, sh);
         this.ssaoDepthBlurProxyTexture.attachFramebuffer(this.ssaoBlurFirstPassFramebuffer, 'color0');
 
         this.ssaoDepthTexture.attachFramebuffer(this.ssaoBlurSecondPassFramebuffer, 'color0');
 
-        this.ssaoRenderable = getSsaoRenderable(webgl, depthTexture);
+        this.ssaoRenderable = getSsaoRenderable(webgl, this.downsampleFactor === 1 ? depthTextureOpaque : this.downsampledDepthTarget.texture);
         this.ssaoBlurFirstPassRenderable = getSsaoBlurRenderable(webgl, this.ssaoDepthTexture, 'horizontal');
         this.ssaoBlurSecondPassRenderable = getSsaoBlurRenderable(webgl, this.ssaoDepthBlurProxyTexture, 'vertical');
-        this.renderable = getPostprocessingRenderable(webgl, colorTarget.texture, depthTexture, this.outlinesTarget.texture, this.ssaoDepthTexture);
+        this.renderable = getPostprocessingRenderable(webgl, colorTarget.texture, depthTextureOpaque, depthTextureTransparent, this.outlinesTarget.texture, this.ssaoDepthTexture);
     }
 
     setSize(width: number, height: number) {
@@ -359,11 +380,13 @@ export class PostprocessingPass {
             const sh = Math.floor(height * this.ssaoScale);
             this.target.setSize(width, height);
             this.outlinesTarget.setSize(width, height);
+            this.downsampledDepthTarget.setSize(sw, sh);
             this.ssaoDepthTexture.define(sw, sh);
             this.ssaoDepthBlurProxyTexture.define(sw, sh);
 
             ValueCell.update(this.renderable.values.uTexSize, Vec2.set(this.renderable.values.uTexSize.ref.value, width, height));
             ValueCell.update(this.outlinesRenderable.values.uTexSize, Vec2.set(this.outlinesRenderable.values.uTexSize.ref.value, width, height));
+            ValueCell.update(this.downsampleDepthRenderable.values.uTexSize, Vec2.set(this.downsampleDepthRenderable.values.uTexSize.ref.value, sw, sh));
             ValueCell.update(this.ssaoRenderable.values.uTexSize, Vec2.set(this.ssaoRenderable.values.uTexSize.ref.value, sw, sh));
             ValueCell.update(this.ssaoBlurFirstPassRenderable.values.uTexSize, Vec2.set(this.ssaoBlurFirstPassRenderable.values.uTexSize.ref.value, sw, sh));
             ValueCell.update(this.ssaoBlurSecondPassRenderable.values.uTexSize, Vec2.set(this.ssaoBlurSecondPassRenderable.values.uTexSize.ref.value, sw, sh));
@@ -434,6 +457,30 @@ export class PostprocessingPass {
                 ValueCell.updateIfChanged(this.ssaoBlurSecondPassRenderable.values.dOcclusionKernelSize, this.blurKernelSize);
             }
 
+            if (this.downsampleFactor !== props.occlusion.params.resolutionScale) {
+                needsUpdateSsao = true;
+
+                this.downsampleFactor = props.occlusion.params.resolutionScale;
+                this.ssaoScale = this.calcSsaoScale();
+
+                const sw = Math.floor(w * this.ssaoScale);
+                const sh = Math.floor(h * this.ssaoScale);
+
+                this.downsampledDepthTarget.setSize(sw, sh);
+                this.ssaoDepthTexture.define(sw, sh);
+                this.ssaoDepthBlurProxyTexture.define(sw, sh);
+
+                if (this.ssaoScale === 1) {
+                    ValueCell.update(this.ssaoRenderable.values.tDepth, this.drawPass.depthTextureTransparent);
+                } else {
+                    ValueCell.update(this.ssaoRenderable.values.tDepth, this.downsampledDepthTarget.texture);
+                }
+
+                ValueCell.update(this.downsampleDepthRenderable.values.uTexSize, Vec2.set(this.downsampleDepthRenderable.values.uTexSize.ref.value, sw, sh));
+                ValueCell.update(this.ssaoRenderable.values.uTexSize, Vec2.set(this.ssaoRenderable.values.uTexSize.ref.value, sw, sh));
+                ValueCell.update(this.ssaoBlurFirstPassRenderable.values.uTexSize, Vec2.set(this.ssaoBlurFirstPassRenderable.values.uTexSize.ref.value, sw, sh));
+                ValueCell.update(this.ssaoBlurSecondPassRenderable.values.uTexSize, Vec2.set(this.ssaoBlurSecondPassRenderable.values.uTexSize.ref.value, sw, sh));
+            }
         }
 
         if (props.outline.name === 'on') {
@@ -494,6 +541,13 @@ export class PostprocessingPass {
         gl.scissor(x, y, width, height);
     }
 
+    private occlusionOffset: [x: number, y: number] = [0, 0];
+    setOcclusionOffset(x: number, y: number) {
+        this.occlusionOffset[0] = x;
+        this.occlusionOffset[1] = y;
+        ValueCell.update(this.renderable.values.uOcclusionOffset, Vec2.set(this.renderable.values.uOcclusionOffset.ref.value, x, y));
+    }
+
     render(camera: ICamera, toDrawingBuffer: boolean, transparentBackground: boolean, backgroundColor: Color, props: PostprocessingProps) {
         this.updateState(camera, transparentBackground, backgroundColor, props);
 
@@ -502,14 +556,13 @@ export class PostprocessingPass {
             this.outlinesRenderable.render();
         }
 
-        if (props.occlusion.name === 'on') {
-            const { x, y, width, height } = camera.viewport;
-            const sx = Math.floor(x * this.ssaoScale);
-            const sy = Math.floor(y * this.ssaoScale);
-            const sw = Math.ceil(width * this.ssaoScale);
-            const sh = Math.ceil(height * this.ssaoScale);
-            this.webgl.gl.viewport(sx, sy, sw, sh);
-            this.webgl.gl.scissor(sx, sy, sw, sh);
+        // don't render occlusion if offset is given,
+        // which will reuse the existing occlusion
+        if (props.occlusion.name === 'on' && this.occlusionOffset[0] === 0 && this.occlusionOffset[1] === 0) {
+            if (this.ssaoScale < 1) {
+                this.downsampledDepthTarget.bind();
+                this.downsampleDepthRenderable.render();
+            }
 
             this.ssaoFramebuffer.bind();
             this.ssaoRenderable.render();
@@ -519,9 +572,6 @@ export class PostprocessingPass {
 
             this.ssaoBlurSecondPassFramebuffer.bind();
             this.ssaoBlurSecondPassRenderable.render();
-
-            this.webgl.gl.viewport(x, y, width, height);
-            this.webgl.gl.scissor(x, y, width, height);
         }
 
         if (toDrawingBuffer) {

src/mol-data/db/_spec/table.spec.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -61,6 +61,29 @@ describe('column', () => {
     });
 });
 
+describe('string column', () => {
+    const xs = ['A', 'b', null, undefined];
+    const xsArr = xs.map(x => x ?? '');
+    const xsLC = xs.map(x => (x ?? '').toLowerCase());
+    const arr = Column.ofArray({ array: xs as any, schema: Column.Schema.str });
+    const arrLC = Column.ofArray({ array: xs as any, schema: Column.Schema.Str({ transform: 'lowercase' }) });
+    const aliasedLC = Column.ofArray({ array: xs as any, schema: Column.Schema.Aliased<'a' | 'b'>(Column.Schema.lstr) });
+
+    it('value', () => {
+        for (let i = 0; i < xs.length; i++) {
+            expect(arr.value(i)).toBe(xs[i] ?? '');
+            expect(arrLC.value(i)).toBe(xsLC[i] ?? '');
+            expect(aliasedLC.value(i)).toBe(xsLC[i]);
+        }
+    });
+
+    it('array', () => {
+        expect(arr.toArray()).toEqual(xsArr);
+        expect(arrLC.toArray()).toEqual(xsLC);
+        expect(aliasedLC.toArray()).toEqual(xsLC);
+    });
+});
+
 describe('table', () => {
     const schema = {
         x: Column.Schema.int,

src/mol-data/db/column.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -25,38 +25,39 @@ interface Column<T> {
 namespace Column {
     export type ArrayCtor<T> = { new(size: number): ArrayLike<T> }
 
-    export type Schema<T = any> = Schema.Str | Schema.Int | Schema.Float | Schema.Coordinate | Schema.Aliased<T> | Schema.Tensor | Schema.List<number|string>
+    export type Schema<T = any> = Schema.Str | Schema.Int | Schema.Float | Schema.Coordinate | Schema.Aliased<T> | Schema.Tensor | Schema.List<number | string>
 
     export namespace Schema {
         // T also serves as a default value for undefined columns
 
         type Base<T extends string> = { valueType: T }
-        export type Str = { '@type': 'str', T: string } & Base<'str'>
+        export type Str = { '@type': 'str', T: string, transform?: 'uppercase' | 'lowercase' } & Base<'str'>
         export type Int = { '@type': 'int', T: number } & Base<'int'>
         export type Float = { '@type': 'float', T: number } & Base<'float'>
         export type Coordinate = { '@type': 'coord', T: number } & Base<'float'>
 
         export type Tensor = { '@type': 'tensor', T: Tensors.Data, space: Tensors.Space, baseType: Int | Float } & Base<'tensor'>
-        export type Aliased<T> = { '@type': 'aliased', T: T } & Base<T extends string ? 'str' : 'int'>
-        export type List<T extends number|string> = { '@type': 'list', T: T[], separator: string, itemParse: (x: string) => T } & Base<'list'>
+        export type Aliased<T> = { '@type': 'aliased', T: T, transform?: T extends string ? 'uppercase' | 'lowercase' : never } & Base<T extends string ? 'str' : 'int'>
+        export type List<T extends number | string> = { '@type': 'list', T: T[], separator: string, itemParse: (x: string) => T } & Base<'list'>
 
         export const str: Str = { '@type': 'str', T: '', valueType: 'str' };
+        export const ustr: Str = { '@type': 'str', T: '', valueType: 'str', transform: 'uppercase' };
+        export const lstr: Str = { '@type': 'str', T: '', valueType: 'str', transform: 'lowercase' };
         export const int: Int = { '@type': 'int', T: 0, valueType: 'int' };
         export const coord: Coordinate = { '@type': 'coord', T: 0, valueType: 'float' };
         export const float: Float = { '@type': 'float', T: 0, valueType: 'float' };
 
-        export function Str(defaultValue = ''): Str { return { '@type': 'str', T: defaultValue, valueType: 'str' }; };
+        export function Str(options?: { defaultValue?: string, transform?: 'uppercase' | 'lowercase' }): Str { return { '@type': 'str', T: options?.defaultValue ?? '', transform: options?.transform, valueType: 'str' }; };
         export function Int(defaultValue = 0): Int { return { '@type': 'int', T: defaultValue, valueType: 'int' }; };
         export function Float(defaultValue = 0): Float { return { '@type': 'float', T: defaultValue, valueType: 'float' }; };
         export function Tensor(space: Tensors.Space, baseType: Int | Float = float): Tensor { return { '@type': 'tensor', T: space.create(), space, valueType: 'tensor', baseType }; }
         export function Vector(dim: number, baseType: Int | Float = float): Tensor { return Tensor(Tensors.Vector(dim, baseType['@type'] === 'int' ? Int32Array : Float64Array), baseType); }
         export function Matrix(rows: number, cols: number, baseType: Int | Float = float): Tensor { return Tensor(Tensors.ColumnMajorMatrix(rows, cols, baseType['@type'] === 'int' ? Int32Array : Float64Array), baseType); }
 
-        export function Aliased<T>(t: Str | Int, defaultValue?: T): Aliased<T> {
-            if (typeof defaultValue !== 'undefined') return { ...t, T: defaultValue } as any as Aliased<T>;
+        export function Aliased<T>(t: Str | Int): Aliased<T> {
             return t as any as Aliased<T>;
         }
-        export function List<T extends number|string>(separator: string, itemParse: (x: string) => T, defaultValue: T[] = []): List<T> {
+        export function List<T extends number | string>(separator: string, itemParse: (x: string) => T, defaultValue: T[] = []): List<T> {
             return { '@type': 'list', T: defaultValue, separator, itemParse, valueType: 'list' };
         }
     }
@@ -287,8 +288,13 @@ function lambdaColumn<T extends Column.Schema>({ value, valueKind, areValuesEqua
 
 function arrayColumn<T extends Column.Schema>({ array, schema, valueKind }: Column.ArraySpec<T>): Column<T['T']> {
     const rowCount = array.length;
+    const defaultValue = schema.T;
     const value: Column<T['T']>['value'] = schema.valueType === 'str'
-        ? row => { const v = array[row]; return typeof v === 'string' ? v : '' + v; }
+        ? (schema as Column.Schema.Str).transform === 'lowercase'
+            ? row => { const v = array[row]; return typeof v === 'string' ? v.toLowerCase() : `${v ?? defaultValue}`.toLowerCase(); }
+            : (schema as Column.Schema.Str).transform === 'uppercase'
+                ? row => { const v = array[row]; return typeof v === 'string' ? v.toUpperCase() : `${v ?? defaultValue}`.toUpperCase(); }
+                : row => { const v = array[row]; return typeof v === 'string' ? v : `${v ?? defaultValue}`; }
         : row => array[row];
 
     const isTyped = ColumnHelpers.isTypedArray(array);
@@ -300,15 +306,35 @@ function arrayColumn<T extends Column.Schema>({ array, schema, valueKind }: Colu
         value,
         valueKind: valueKind ? valueKind : row => Column.ValueKind.Present,
         toArray: schema.valueType === 'str'
-            ? params => {
-                const { start, end } = ColumnHelpers.getArrayBounds(rowCount, params);
-                const ret = new (params && typeof params.array !== 'undefined' ? params.array : (array as any).constructor)(end - start) as any;
-                for (let i = 0, _i = end - start; i < _i; i++) {
-                    const v = array[start + i];
-                    ret[i] = typeof v === 'string' ? v : '' + v;
+            ? (schema as Column.Schema.Str).transform === 'lowercase'
+                ? params => {
+                    const { start, end } = ColumnHelpers.getArrayBounds(rowCount, params);
+                    const ret = new (params && typeof params.array !== 'undefined' ? params.array : (array as any).constructor)(end - start) as any;
+                    for (let i = 0, _i = end - start; i < _i; i++) {
+                        const v = array[start + i];
+                        ret[i] = typeof v === 'string' ? v.toLowerCase() : `${v ?? defaultValue}`.toLowerCase();
+                    }
+                    return ret;
                 }
-                return ret;
-            }
+                : (schema as Column.Schema.Str).transform === 'uppercase'
+                    ? params => {
+                        const { start, end } = ColumnHelpers.getArrayBounds(rowCount, params);
+                        const ret = new (params && typeof params.array !== 'undefined' ? params.array : (array as any).constructor)(end - start) as any;
+                        for (let i = 0, _i = end - start; i < _i; i++) {
+                            const v = array[start + i];
+                            ret[i] = typeof v === 'string' ? v.toUpperCase() : `${v ?? defaultValue}`.toUpperCase();
+                        }
+                        return ret;
+                    }
+                    : params => {
+                        const { start, end } = ColumnHelpers.getArrayBounds(rowCount, params);
+                        const ret = new (params && typeof params.array !== 'undefined' ? params.array : (array as any).constructor)(end - start) as any;
+                        for (let i = 0, _i = end - start; i < _i; i++) {
+                            const v = array[start + i];
+                            ret[i] = typeof v === 'string' ? v : `${v ?? defaultValue}`;
+                        }
+                        return ret;
+                    }
             : isTyped
                 ? params => ColumnHelpers.typedArrayWindow(array, params) as any as ReadonlyArray<T>
                 : params => {

src/mol-geo/geometry/color-data.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author David Sehnal <david.sehnal@gmail.com>
@@ -11,11 +11,13 @@ import { Color } from '../../mol-util/color';
 import { Vec2, Vec3, Vec4 } from '../../mol-math/linear-algebra';
 import { LocationIterator } from '../util/location-iterator';
 import { NullLocation } from '../../mol-model/location';
-import { LocationColor, ColorTheme } from '../../mol-theme/color';
-import { Geometry } from './geometry';
+import { LocationColor, ColorTheme, ColorVolume } from '../../mol-theme/color';
 import { createNullTexture, Texture } from '../../mol-gl/webgl/texture';
 
-export type ColorType = 'uniform' | 'instance' | 'group' | 'groupInstance' | 'vertex' | 'vertexInstance' | 'volume' | 'volumeInstance' | 'direct'
+export type ColorTypeLocation = 'uniform' | 'instance' | 'group' | 'groupInstance' | 'vertex' | 'vertexInstance';
+export type ColorTypeGrid = 'volume' | 'volumeInstance';
+export type ColorTypeDirect = 'direct';
+export type ColorType = ColorTypeLocation | ColorTypeGrid | ColorTypeDirect;
 
 export type ColorData = {
     uColor: ValueCell<Vec3>,
@@ -29,7 +31,7 @@ export type ColorData = {
     dUsePalette: ValueCell<boolean>,
 }
 
-export function createColors(locationIt: LocationIterator, positionIt: LocationIterator, colorTheme: ColorTheme<any>, colorData?: ColorData): ColorData {
+export function createColors(locationIt: LocationIterator, positionIt: LocationIterator, colorTheme: ColorTheme<any, any>, colorData?: ColorData): ColorData {
     const data = _createColors(locationIt, positionIt, colorTheme, colorData);
     if (colorTheme.palette) {
         ValueCell.updateIfChanged(data.dUsePalette, true);
@@ -40,16 +42,19 @@ export function createColors(locationIt: LocationIterator, positionIt: LocationI
     return data;
 }
 
-function _createColors(locationIt: LocationIterator, positionIt: LocationIterator, colorTheme: ColorTheme<any>, colorData?: ColorData): ColorData {
-    switch (Geometry.getGranularity(locationIt, colorTheme.granularity)) {
+function _createColors(locationIt: LocationIterator, positionIt: LocationIterator, colorTheme: ColorTheme<any, any>, colorData?: ColorData): ColorData {
+    switch (colorTheme.granularity) {
         case 'uniform': return createUniformColor(locationIt, colorTheme.color, colorData);
-        case 'instance': return createInstanceColor(locationIt, colorTheme.color, colorData);
+        case 'instance':
+            return locationIt.nonInstanceable
+                ? createGroupColor(locationIt, colorTheme.color, colorData)
+                : createInstanceColor(locationIt, colorTheme.color, colorData);
         case 'group': return createGroupColor(locationIt, colorTheme.color, colorData);
         case 'groupInstance': return createGroupInstanceColor(locationIt, colorTheme.color, colorData);
         case 'vertex': return createVertexColor(positionIt, colorTheme.color, colorData);
         case 'vertexInstance': return createVertexInstanceColor(positionIt, colorTheme.color, colorData);
-        case 'volume': return createGridColor((colorTheme as any).grid, 'volume', colorData);
-        case 'volumeInstance': return createGridColor((colorTheme as any).grid, 'volumeInstance', colorData);
+        case 'volume': return createGridColor(colorTheme.grid, 'volume', colorData);
+        case 'volumeInstance': return createGridColor(colorTheme.grid, 'volumeInstance', colorData);
         case 'direct': return createDirectColor(colorData);
     }
 }
@@ -207,12 +212,6 @@ function createVertexInstanceColor(locationIt: LocationIterator, color: Location
 
 //
 
-interface ColorVolume {
-    colors: Texture
-    dimension: Vec3
-    transform: Vec4
-}
-
 export function createGridColor(grid: ColorVolume, type: ColorType, colorData?: ColorData): ColorData {
     const { colors, dimension, transform } = grid;
     const width = colors.getWidth();

src/mol-geo/geometry/cylinders/cylinders.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -157,6 +157,7 @@ export namespace Cylinders {
         doubleSided: PD.Boolean(false, BaseGeometry.CustomQualityParamInfo),
         ignoreLight: PD.Boolean(false, BaseGeometry.ShadingCategory),
         xrayShaded: PD.Boolean(false, BaseGeometry.ShadingCategory),
+        transparentBackfaces: PD.Select('off', PD.arrayToOptions(['off', 'on', 'opaque']), BaseGeometry.ShadingCategory),
         bumpFrequency: PD.Numeric(0, { min: 0, max: 10, step: 0.1 }, BaseGeometry.ShadingCategory),
         bumpAmplitude: PD.Numeric(1, { min: 0, max: 5, step: 0.1 }, BaseGeometry.ShadingCategory),
     };
@@ -241,6 +242,7 @@ export namespace Cylinders {
             uDoubleSided: ValueCell.create(props.doubleSided),
             dIgnoreLight: ValueCell.create(props.ignoreLight),
             dXrayShaded: ValueCell.create(props.xrayShaded),
+            dTransparentBackfaces: ValueCell.create(props.transparentBackfaces),
             uBumpFrequency: ValueCell.create(props.bumpFrequency),
             uBumpAmplitude: ValueCell.create(props.bumpAmplitude),
         };
@@ -258,6 +260,7 @@ export namespace Cylinders {
         ValueCell.updateIfChanged(values.uDoubleSided, props.doubleSided);
         ValueCell.updateIfChanged(values.dIgnoreLight, props.ignoreLight);
         ValueCell.updateIfChanged(values.dXrayShaded, props.xrayShaded);
+        ValueCell.updateIfChanged(values.dTransparentBackfaces, props.transparentBackfaces);
         ValueCell.updateIfChanged(values.uBumpFrequency, props.bumpFrequency);
         ValueCell.updateIfChanged(values.uBumpAmplitude, props.bumpAmplitude);
     }

src/mol-geo/geometry/lines/lines.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -165,7 +165,7 @@ export namespace Lines {
 
     export const Params = {
         ...BaseGeometry.Params,
-        sizeFactor: PD.Numeric(3, { min: 0, max: 10, step: 0.1 }),
+        sizeFactor: PD.Numeric(2, { min: 0, max: 10, step: 0.1 }),
         lineSizeAttenuation: PD.Boolean(false),
     };
     export type Params = typeof Params

src/mol-geo/geometry/mesh/color-smoothing.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2021-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -34,13 +34,15 @@ export function calcMeshColorSmoothing(input: ColorSmoothingInput, resolution: n
 
     const isInstanceType = colorType.endsWith('Instance');
     const box = Box3D.fromSphere3D(Box3D(), isInstanceType ? input.boundingSphere : input.invariantBoundingSphere);
+    const pad = 1 + resolution;
+    const expandedBox = Box3D.expand(Box3D(), box, Vec3.create(pad, pad, pad));
 
     const scaleFactor = 1 / resolution;
-    const scaledBox = Box3D.scale(Box3D(), box, scaleFactor);
+    const scaledBox = Box3D.scale(Box3D(), expandedBox, scaleFactor);
     const gridDim = Box3D.size(Vec3(), scaledBox);
     Vec3.ceil(gridDim, gridDim);
     Vec3.add(gridDim, gridDim, Vec3.create(2, 2, 2));
-    const { min } = box;
+    const { min } = expandedBox;
 
     const [xn, yn] = gridDim;
     const { width, height } = getVolumeTexture2dLayout(gridDim);

src/mol-geo/geometry/mesh/mesh.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author David Sehnal <david.sehnal@gmail.com>
@@ -625,6 +625,7 @@ export namespace Mesh {
         flatShaded: PD.Boolean(false, BaseGeometry.ShadingCategory),
         ignoreLight: PD.Boolean(false, BaseGeometry.ShadingCategory),
         xrayShaded: PD.Boolean(false, BaseGeometry.ShadingCategory),
+        transparentBackfaces: PD.Select('off', PD.arrayToOptions(['off', 'on', 'opaque']), BaseGeometry.ShadingCategory),
         bumpFrequency: PD.Numeric(0, { min: 0, max: 10, step: 0.1 }, BaseGeometry.ShadingCategory),
         bumpAmplitude: PD.Numeric(1, { min: 0, max: 5, step: 0.1 }, BaseGeometry.ShadingCategory),
     };
@@ -700,6 +701,7 @@ export namespace Mesh {
             dFlipSided: ValueCell.create(props.flipSided),
             dIgnoreLight: ValueCell.create(props.ignoreLight),
             dXrayShaded: ValueCell.create(props.xrayShaded),
+            dTransparentBackfaces: ValueCell.create(props.transparentBackfaces),
             uBumpFrequency: ValueCell.create(props.bumpFrequency),
             uBumpAmplitude: ValueCell.create(props.bumpAmplitude),
 
@@ -720,6 +722,7 @@ export namespace Mesh {
         ValueCell.updateIfChanged(values.dFlipSided, props.flipSided);
         ValueCell.updateIfChanged(values.dIgnoreLight, props.ignoreLight);
         ValueCell.updateIfChanged(values.dXrayShaded, props.xrayShaded);
+        ValueCell.updateIfChanged(values.dTransparentBackfaces, props.transparentBackfaces);
         ValueCell.updateIfChanged(values.uBumpFrequency, props.bumpFrequency);
         ValueCell.updateIfChanged(values.uBumpAmplitude, props.bumpAmplitude);
     }

src/mol-geo/geometry/spheres/spheres.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -129,6 +129,7 @@ export namespace Spheres {
         doubleSided: PD.Boolean(false, BaseGeometry.CustomQualityParamInfo),
         ignoreLight: PD.Boolean(false, BaseGeometry.ShadingCategory),
         xrayShaded: PD.Boolean(false, BaseGeometry.ShadingCategory),
+        transparentBackfaces: PD.Select('off', PD.arrayToOptions(['off', 'on', 'opaque']), BaseGeometry.ShadingCategory),
         bumpFrequency: PD.Numeric(0, { min: 0, max: 10, step: 0.1 }, BaseGeometry.ShadingCategory),
         bumpAmplitude: PD.Numeric(1, { min: 0, max: 5, step: 0.1 }, BaseGeometry.ShadingCategory),
     };
@@ -208,6 +209,7 @@ export namespace Spheres {
             uDoubleSided: ValueCell.create(props.doubleSided),
             dIgnoreLight: ValueCell.create(props.ignoreLight),
             dXrayShaded: ValueCell.create(props.xrayShaded),
+            dTransparentBackfaces: ValueCell.create(props.transparentBackfaces),
             uBumpFrequency: ValueCell.create(props.bumpFrequency),
             uBumpAmplitude: ValueCell.create(props.bumpAmplitude),
         };
@@ -225,6 +227,7 @@ export namespace Spheres {
         ValueCell.updateIfChanged(values.uDoubleSided, props.doubleSided);
         ValueCell.updateIfChanged(values.dIgnoreLight, props.ignoreLight);
         ValueCell.updateIfChanged(values.dXrayShaded, props.xrayShaded);
+        ValueCell.updateIfChanged(values.dTransparentBackfaces, props.transparentBackfaces);
         ValueCell.updateIfChanged(values.uBumpFrequency, props.bumpFrequency);
         ValueCell.updateIfChanged(values.uBumpAmplitude, props.bumpAmplitude);
     }

src/mol-geo/geometry/text/text-builder.ts

@@ -8,6 +8,7 @@ import { ParamDefinition as PD } from '../../../mol-util/param-definition';
 import { ChunkedArray } from '../../../mol-data/util';
 import { Text } from './text';
 import { getFontAtlas } from './font-atlas';
+import { assertUnreachable } from '../../../mol-util/type-helpers';
 
 const quadIndices = new Uint16Array([
     0, 1, 2,
@@ -237,7 +238,7 @@ export namespace TextBuilder {
                             yBaseCenter = yTop;
                             break;
                         default:
-                            throw new Error('unsupported attachment');
+                            assertUnreachable(attachment);
                     }
                     caAdd2(mappings, xTip, yTip); // tip
                     caAdd2(mappings, xBaseA, yBaseA); // base A

src/mol-geo/geometry/texture-mesh/color-smoothing.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2021-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -259,13 +259,15 @@ export function calcTextureMeshColorSmoothing(input: ColorSmoothingInput, resolu
 
     const isInstanceType = input.colorType.endsWith('Instance');
     const box = Box3D.fromSphere3D(Box3D(), isInstanceType ? input.boundingSphere : input.invariantBoundingSphere);
+    const pad = 1 + resolution;
+    const expandedBox = Box3D.expand(Box3D(), box, Vec3.create(pad, pad, pad));
 
     const scaleFactor = 1 / resolution;
-    const scaledBox = Box3D.scale(Box3D(), box, scaleFactor);
+    const scaledBox = Box3D.scale(Box3D(), expandedBox, scaleFactor);
     const gridDim = Box3D.size(Vec3(), scaledBox);
     Vec3.ceil(gridDim, gridDim);
     Vec3.add(gridDim, gridDim, Vec3.create(2, 2, 2));
-    const { min } = box;
+    const { min } = expandedBox;
 
     const [dx, dy, dz] = gridDim;
     const { texDimX: width, texDimY: height, texCols } = getTexture2dSize(gridDim);
@@ -308,7 +310,7 @@ export function calcTextureMeshColorSmoothing(input: ColorSmoothingInput, resolu
     accumulateTexture.attachFramebuffer(framebuffer, 0);
     countTexture.attachFramebuffer(framebuffer, 1);
 
-    const accumulateRenderable = getAccumulateRenderable(webgl, input, box, resolution, stride);
+    const accumulateRenderable = getAccumulateRenderable(webgl, input, expandedBox, resolution, stride);
     state.currentRenderItemId = -1;
 
     framebuffer.bind();

src/mol-geo/geometry/texture-mesh/texture-mesh.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -24,6 +24,7 @@ import { Vec2, Vec4 } from '../../../mol-math/linear-algebra';
 import { createEmptyClipping } from '../clipping-data';
 import { NullLocation } from '../../../mol-model/location';
 import { createEmptySubstance } from '../substance-data';
+import { RenderableState } from '../../../mol-gl/renderable';
 
 export interface TextureMesh {
     readonly kind: 'texture-mesh',
@@ -113,6 +114,7 @@ export namespace TextureMesh {
         flatShaded: PD.Boolean(false, BaseGeometry.ShadingCategory),
         ignoreLight: PD.Boolean(false, BaseGeometry.ShadingCategory),
         xrayShaded: PD.Boolean(false, BaseGeometry.ShadingCategory),
+        transparentBackfaces: PD.Select('off', PD.arrayToOptions(['off', 'on', 'opaque']), BaseGeometry.ShadingCategory),
         bumpFrequency: PD.Numeric(0, { min: 0, max: 10, step: 0.1 }, BaseGeometry.ShadingCategory),
         bumpAmplitude: PD.Numeric(1, { min: 0, max: 5, step: 0.1 }, BaseGeometry.ShadingCategory),
     };
@@ -125,8 +127,8 @@ export namespace TextureMesh {
         createValuesSimple,
         updateValues,
         updateBoundingSphere,
-        createRenderableState: BaseGeometry.createRenderableState,
-        updateRenderableState: BaseGeometry.updateRenderableState,
+        createRenderableState,
+        updateRenderableState,
         createPositionIterator: () => LocationIterator(1, 1, 1, () => NullLocation)
     };
 
@@ -172,6 +174,7 @@ export namespace TextureMesh {
             dFlipSided: ValueCell.create(props.flipSided),
             dIgnoreLight: ValueCell.create(props.ignoreLight),
             dXrayShaded: ValueCell.create(props.xrayShaded),
+            dTransparentBackfaces: ValueCell.create(props.transparentBackfaces),
             uBumpFrequency: ValueCell.create(props.bumpFrequency),
             uBumpAmplitude: ValueCell.create(props.bumpAmplitude),
 
@@ -192,6 +195,7 @@ export namespace TextureMesh {
         ValueCell.updateIfChanged(values.dFlipSided, props.flipSided);
         ValueCell.updateIfChanged(values.dIgnoreLight, props.ignoreLight);
         ValueCell.updateIfChanged(values.dXrayShaded, props.xrayShaded);
+        ValueCell.updateIfChanged(values.dTransparentBackfaces, props.transparentBackfaces);
         ValueCell.updateIfChanged(values.uBumpFrequency, props.bumpFrequency);
         ValueCell.updateIfChanged(values.uBumpAmplitude, props.bumpAmplitude);
     }
@@ -208,4 +212,16 @@ export namespace TextureMesh {
             ValueCell.update(values.uInvariantBoundingSphere, Vec4.fromSphere(values.uInvariantBoundingSphere.ref.value, invariantBoundingSphere));
         }
     }
+
+    function createRenderableState(props: PD.Values<Params>): RenderableState {
+        const state = BaseGeometry.createRenderableState(props);
+        updateRenderableState(state, props);
+        return state;
+    }
+
+    function updateRenderableState(state: RenderableState, props: PD.Values<Params>) {
+        BaseGeometry.updateRenderableState(state, props);
+        state.opaque = state.opaque && !props.xrayShaded;
+        state.writeDepth = state.opaque;
+    }
 }

src/mol-geo/geometry/transparency-data.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -29,6 +29,7 @@ export function applyTransparencyValue(array: Uint8Array, start: number, end: nu
 }
 
 export function getTransparencyAverage(array: Uint8Array, count: number): number {
+    if (count === 0 || array.length < count) return 0;
     let sum = 0;
     for (let i = 0; i < count; ++i) {
         sum += array[i];

src/mol-gl/_spec/renderer.spec.ts

@@ -31,7 +31,7 @@ describe('renderer', () => {
         expect(ctx.gl.drawingBufferHeight).toBe(32);
 
         expect(ctx.stats.resourceCounts.attribute).toBe(0);
-        expect(ctx.stats.resourceCounts.texture).toBe(0);
+        expect(ctx.stats.resourceCounts.texture).toBe(1);
         expect(ctx.stats.resourceCounts.vertexArray).toBe(0);
         expect(ctx.stats.resourceCounts.program).toBe(0);
         expect(ctx.stats.resourceCounts.shader).toBe(0);
@@ -52,7 +52,7 @@ describe('renderer', () => {
         scene.add(points);
         scene.commit();
         expect(ctx.stats.resourceCounts.attribute).toBe(ctx.isWebGL2 ? 4 : 5);
-        expect(ctx.stats.resourceCounts.texture).toBe(8);
+        expect(ctx.stats.resourceCounts.texture).toBe(9);
         expect(ctx.stats.resourceCounts.vertexArray).toBe(ctx.extensions.vertexArrayObject ? 5 : 0);
         expect(ctx.stats.resourceCounts.program).toBe(5);
         expect(ctx.stats.resourceCounts.shader).toBe(10);
@@ -60,7 +60,7 @@ describe('renderer', () => {
         scene.remove(points);
         scene.commit();
         expect(ctx.stats.resourceCounts.attribute).toBe(0);
-        expect(ctx.stats.resourceCounts.texture).toBe(0);
+        expect(ctx.stats.resourceCounts.texture).toBe(1);
         expect(ctx.stats.resourceCounts.vertexArray).toBe(0);
         expect(ctx.stats.resourceCounts.program).toBe(5);
         expect(ctx.stats.resourceCounts.shader).toBe(10);

src/mol-gl/renderable/cylinders.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -26,6 +26,7 @@ export const CylindersSchema = {
     uDoubleSided: UniformSpec('b'),
     dIgnoreLight: DefineSpec('boolean'),
     dXrayShaded: DefineSpec('boolean'),
+    dTransparentBackfaces: DefineSpec('string', ['off', 'on', 'opaque']),
     uBumpFrequency: UniformSpec('f'),
     uBumpAmplitude: UniformSpec('f'),
 };

src/mol-gl/renderable/mesh.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -22,6 +22,7 @@ export const MeshSchema = {
     dFlipSided: DefineSpec('boolean'),
     dIgnoreLight: DefineSpec('boolean'),
     dXrayShaded: DefineSpec('boolean'),
+    dTransparentBackfaces: DefineSpec('string', ['off', 'on', 'opaque']),
     uBumpFrequency: UniformSpec('f'),
     uBumpAmplitude: UniformSpec('f'),
     meta: ValueSpec('unknown')

src/mol-gl/renderable/schema.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -153,7 +153,7 @@ export const GlobalUniformSchema = {
 
     uXrayEdgeFalloff: UniformSpec('f'),
 
-    uRenderWboit: UniformSpec('b'),
+    uRenderMask: UniformSpec('i'),
     uMarkingDepthTest: UniformSpec('b'),
     uMarkingType: UniformSpec('i'),
     uPickType: UniformSpec('i'),

src/mol-gl/renderable/spheres.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -23,6 +23,7 @@ export const SpheresSchema = {
     uDoubleSided: UniformSpec('b'),
     dIgnoreLight: DefineSpec('boolean'),
     dXrayShaded: DefineSpec('boolean'),
+    dTransparentBackfaces: DefineSpec('string', ['off', 'on', 'opaque']),
     uBumpFrequency: UniformSpec('f'),
     uBumpAmplitude: UniformSpec('f'),
 };

src/mol-gl/renderable/texture-mesh.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -23,6 +23,7 @@ export const TextureMeshSchema = {
     dFlipSided: DefineSpec('boolean'),
     dIgnoreLight: DefineSpec('boolean'),
     dXrayShaded: DefineSpec('boolean'),
+    dTransparentBackfaces: DefineSpec('string', ['off', 'on', 'opaque']),
     uBumpFrequency: UniformSpec('f'),
     uBumpAmplitude: UniformSpec('f'),
     meta: ValueSpec('unknown')

src/mol-gl/renderer.ts

@@ -16,7 +16,7 @@ import { GlobalUniformValues } from './renderable/schema';
 import { GraphicsRenderVariant } from './webgl/render-item';
 import { ParamDefinition as PD } from '../mol-util/param-definition';
 import { degToRad } from '../mol-math/misc';
-import { createNullTexture, Texture, Textures } from './webgl/texture';
+import { Texture, Textures } from './webgl/texture';
 import { arrayMapUpsert } from '../mol-util/array';
 import { clamp } from '../mol-math/interpolate';
 
@@ -54,18 +54,19 @@ interface Renderer {
     readonly props: Readonly<RendererProps>
 
     clear: (toBackgroundColor: boolean, ignoreTransparentBackground?: boolean) => void
-    clearDepth: () => void
+    clearDepth: (packed?: boolean) => void
     update: (camera: ICamera) => void
 
-    renderPick: (group: Scene.Group, camera: ICamera, variant: GraphicsRenderVariant, depthTexture: Texture | null, pickType: PickType) => void
+    renderPick: (group: Scene.Group, camera: ICamera, variant: 'pick' | 'depth', depthTexture: Texture | null, pickType: PickType) => void
     renderDepth: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
+    renderDepthOpaque: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
+    renderDepthTransparent: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
     renderMarkingDepth: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
     renderMarkingMask: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
     renderBlended: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
     renderBlendedOpaque: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
     renderBlendedTransparent: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
-    renderBlendedVolumeOpaque: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
-    renderBlendedVolumeTransparent: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
+    renderBlendedVolume: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
     renderWboitOpaque: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
     renderWboitTransparent: (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => void
 
@@ -135,6 +136,18 @@ function getLight(props: RendererProps['light'], light?: Light): Light {
 }
 
 namespace Renderer {
+    const enum Flag {
+        None = 0,
+        BlendedFront = 1,
+        BlendedBack = 2
+    }
+
+    const enum Mask {
+        All = 0,
+        Opaque = 1,
+        Transparent = 2,
+    }
+
     export function create(ctx: WebGLContext, props: Partial<RendererProps> = {}): Renderer {
         const { gl, state, stats } = ctx;
         const p = PD.merge(RendererParams, PD.getDefaultValues(RendererParams), props);
@@ -146,9 +159,11 @@ namespace Renderer {
 
         let transparentBackground = false;
 
-        const nullDepthTexture = createNullTexture(gl);
+        const emptyDepthTexture = ctx.resources.texture('image-uint8', 'rgba', 'ubyte', 'nearest');
+        emptyDepthTexture.define(1, 1);
+        emptyDepthTexture.load({ array: new Uint8Array([255, 255, 255, 255]), width: 1, height: 1 });
         const sharedTexturesList: Textures = [
-            ['tDepth', nullDepthTexture]
+            ['tDepth', emptyDepthTexture]
         ];
 
         const view = Mat4();
@@ -191,7 +206,7 @@ namespace Renderer {
             uFogFar: ValueCell.create(10000),
             uFogColor: ValueCell.create(bgColor),
 
-            uRenderWboit: ValueCell.create(false),
+            uRenderMask: ValueCell.create(0),
             uMarkingDepthTest: ValueCell.create(false),
             uPickType: ValueCell.create(PickType.None),
             uMarkingType: ValueCell.create(MarkingType.None),
@@ -220,7 +235,7 @@ namespace Renderer {
 
         let globalUniformsNeedUpdate = true;
 
-        const renderObject = (r: GraphicsRenderable, variant: GraphicsRenderVariant) => {
+        const renderObject = (r: GraphicsRenderable, variant: GraphicsRenderVariant, flag: Flag) => {
             if (r.state.disposed || !r.state.visible || (!r.state.pickable && variant === 'pick')) {
                 return;
             }
@@ -259,6 +274,24 @@ namespace Renderer {
                     state.disable(gl.DEPTH_TEST);
                     state.depthMask(false);
                 }
+            } else if (flag === Flag.BlendedFront) {
+                state.enable(gl.CULL_FACE);
+                if (r.values.dFlipSided?.ref.value) {
+                    state.frontFace(gl.CW);
+                    state.cullFace(gl.FRONT);
+                } else {
+                    state.frontFace(gl.CCW);
+                    state.cullFace(gl.BACK);
+                }
+            } else if (flag === Flag.BlendedBack) {
+                state.enable(gl.CULL_FACE);
+                if (r.values.dFlipSided?.ref.value) {
+                    state.frontFace(gl.CW);
+                    state.cullFace(gl.BACK);
+                } else {
+                    state.frontFace(gl.CCW);
+                    state.cullFace(gl.FRONT);
+                }
             } else {
                 if (r.values.uDoubleSided) {
                     if (r.values.uDoubleSided.ref.value || r.values.hasReflection.ref.value) {
@@ -271,14 +304,9 @@ namespace Renderer {
                     state.disable(gl.CULL_FACE);
                 }
 
-                if (r.values.dFlipSided) {
-                    if (r.values.dFlipSided.ref.value) {
-                        state.frontFace(gl.CW);
-                        state.cullFace(gl.FRONT);
-                    } else {
-                        state.frontFace(gl.CCW);
-                        state.cullFace(gl.BACK);
-                    }
+                if (r.values.dFlipSided?.ref.value) {
+                    state.frontFace(gl.CW);
+                    state.cullFace(gl.FRONT);
                 } else {
                     // webgl default
                     state.frontFace(gl.CCW);
@@ -308,8 +336,8 @@ namespace Renderer {
             ValueCell.updateIfChanged(globalUniforms.uTransparentBackground, transparentBackground);
         };
 
-        const updateInternal = (group: Scene.Group, camera: ICamera, depthTexture: Texture | null, renderWboit: boolean, markingDepthTest: boolean) => {
-            arrayMapUpsert(sharedTexturesList, 'tDepth', depthTexture || nullDepthTexture);
+        const updateInternal = (group: Scene.Group, camera: ICamera, depthTexture: Texture | null, renderMask: Mask, markingDepthTest: boolean) => {
+            arrayMapUpsert(sharedTexturesList, 'tDepth', depthTexture || emptyDepthTexture);
 
             ValueCell.update(globalUniforms.uModel, group.view);
             ValueCell.update(globalUniforms.uModelView, Mat4.mul(modelView, group.view, camera.view));
@@ -317,7 +345,7 @@ namespace Renderer {
             ValueCell.update(globalUniforms.uModelViewProjection, Mat4.mul(modelViewProjection, modelView, camera.projection));
             ValueCell.update(globalUniforms.uInvModelViewProjection, Mat4.invert(invModelViewProjection, modelViewProjection));
 
-            ValueCell.updateIfChanged(globalUniforms.uRenderWboit, renderWboit);
+            ValueCell.updateIfChanged(globalUniforms.uRenderMask, renderMask);
             ValueCell.updateIfChanged(globalUniforms.uMarkingDepthTest, markingDepthTest);
 
             state.enable(gl.SCISSOR_TEST);
@@ -336,13 +364,13 @@ namespace Renderer {
             state.enable(gl.DEPTH_TEST);
             state.depthMask(true);
 
-            updateInternal(group, camera, depthTexture, false, false);
+            updateInternal(group, camera, depthTexture, Mask.All, false);
             ValueCell.updateIfChanged(globalUniforms.uPickType, pickType);
 
             const { renderables } = group;
             for (let i = 0, il = renderables.length; i < il; ++i) {
                 if (!renderables[i].state.colorOnly) {
-                    renderObject(renderables[i], variant);
+                    renderObject(renderables[i], variant, Flag.None);
                 }
             }
         };
@@ -352,11 +380,43 @@ namespace Renderer {
             state.enable(gl.DEPTH_TEST);
             state.depthMask(true);
 
-            updateInternal(group, camera, depthTexture, false, false);
+            updateInternal(group, camera, depthTexture, Mask.All, false);
 
             const { renderables } = group;
             for (let i = 0, il = renderables.length; i < il; ++i) {
-                renderObject(renderables[i], 'depth');
+                renderObject(renderables[i], 'depth', Flag.None);
+            }
+        };
+
+        const renderDepthOpaque = (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => {
+            state.disable(gl.BLEND);
+            state.enable(gl.DEPTH_TEST);
+            state.depthMask(true);
+
+            updateInternal(group, camera, depthTexture, Mask.Opaque, false);
+
+            const { renderables } = group;
+            for (let i = 0, il = renderables.length; i < il; ++i) {
+                const r = renderables[i];
+                if (r.state.opaque && r.values.transparencyAverage.ref.value !== 1 && !r.values.dXrayShaded?.ref.value) {
+                    renderObject(r, 'depth', Flag.None);
+                }
+            }
+        };
+
+        const renderDepthTransparent = (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => {
+            state.disable(gl.BLEND);
+            state.enable(gl.DEPTH_TEST);
+            state.depthMask(true);
+
+            updateInternal(group, camera, depthTexture, Mask.Transparent, false);
+
+            const { renderables } = group;
+            for (let i = 0, il = renderables.length; i < il; ++i) {
+                const r = renderables[i];
+                if (!r.state.opaque || r.values.transparencyAverage.ref.value > 0 || r.values.dXrayShaded?.ref.value) {
+                    renderObject(r, 'depth', Flag.None);
+                }
             }
         };
 
@@ -365,7 +425,7 @@ namespace Renderer {
             state.enable(gl.DEPTH_TEST);
             state.depthMask(true);
 
-            updateInternal(group, camera, depthTexture, false, false);
+            updateInternal(group, camera, depthTexture, Mask.All, false);
             ValueCell.updateIfChanged(globalUniforms.uMarkingType, MarkingType.Depth);
 
             const { renderables } = group;
@@ -373,7 +433,7 @@ namespace Renderer {
                 const r = renderables[i];
 
                 if (r.values.markerAverage.ref.value !== 1) {
-                    renderObject(renderables[i], 'marking');
+                    renderObject(renderables[i], 'marking', Flag.None);
                 }
             }
         };
@@ -383,7 +443,7 @@ namespace Renderer {
             state.enable(gl.DEPTH_TEST);
             state.depthMask(true);
 
-            updateInternal(group, camera, depthTexture, false, !!depthTexture);
+            updateInternal(group, camera, depthTexture, Mask.All, !!depthTexture);
             ValueCell.updateIfChanged(globalUniforms.uMarkingType, MarkingType.Mask);
 
             const { renderables } = group;
@@ -391,7 +451,7 @@ namespace Renderer {
                 const r = renderables[i];
 
                 if (r.values.markerAverage.ref.value > 0) {
-                    renderObject(renderables[i], 'marking');
+                    renderObject(renderables[i], 'marking', Flag.None);
                 }
             }
         };
@@ -406,13 +466,15 @@ namespace Renderer {
             state.enable(gl.DEPTH_TEST);
             state.depthMask(true);
 
-            updateInternal(group, camera, depthTexture, false, false);
+            updateInternal(group, camera, depthTexture, Mask.Opaque, false);
 
             const { renderables } = group;
             for (let i = 0, il = renderables.length; i < il; ++i) {
                 const r = renderables[i];
                 if (r.state.opaque) {
-                    renderObject(r, 'colorBlended');
+                    renderObject(r, 'colorBlended', Flag.None);
+                } else if (r.values.uDoubleSided?.ref.value && r.values.dTransparentBackfaces?.ref.value === 'opaque') {
+                    renderObject(r, 'colorBlended', Flag.BlendedBack);
                 }
             }
         };
@@ -420,7 +482,7 @@ namespace Renderer {
         const renderBlendedTransparent = (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => {
             state.enable(gl.DEPTH_TEST);
 
-            updateInternal(group, camera, depthTexture, false, false);
+            updateInternal(group, camera, depthTexture, Mask.Transparent, false);
 
             const { renderables } = group;
 
@@ -435,53 +497,38 @@ namespace Renderer {
             for (let i = 0, il = renderables.length; i < il; ++i) {
                 const r = renderables[i];
                 if (!r.state.opaque && r.state.writeDepth) {
-                    renderObject(r, 'colorBlended');
+                    renderObject(r, 'colorBlended', Flag.None);
                 }
             }
 
             state.depthMask(false);
             for (let i = 0, il = renderables.length; i < il; ++i) {
                 const r = renderables[i];
-                if (!r.state.opaque && !r.state.writeDepth) {
-                    renderObject(r, 'colorBlended');
+                if ((!r.state.opaque && !r.state.writeDepth) || r.values.transparencyAverage.ref.value > 0) {
+                    if (r.values.uDoubleSided?.ref.value) {
+                        // render frontfaces and backfaces separately to avoid artefacts
+                        if (r.values.dTransparentBackfaces?.ref.value !== 'opaque') {
+                            renderObject(r, 'colorBlended', Flag.BlendedBack);
+                        }
+                        renderObject(r, 'colorBlended', Flag.BlendedFront);
+                    } else {
+                        renderObject(r, 'colorBlended', Flag.None);
+                    }
                 }
             }
         };
 
-        const renderBlendedVolumeOpaque = (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => {
+        const renderBlendedVolume = (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => {
             state.blendFunc(gl.ONE, gl.ONE_MINUS_SRC_ALPHA);
             state.enable(gl.BLEND);
 
-            updateInternal(group, camera, depthTexture, false, false);
+            updateInternal(group, camera, depthTexture, Mask.Transparent, false);
 
             const { renderables } = group;
             for (let i = 0, il = renderables.length; i < il; ++i) {
                 const r = renderables[i];
-
-                // TODO: simplify, handle in renderable.state???
-                // uAlpha is updated in "render" so we need to recompute it here
-                const alpha = clamp(r.values.alpha.ref.value * r.state.alphaFactor, 0, 1);
-                if (alpha === 1 && r.values.transparencyAverage.ref.value !== 1 && !r.values.dXrayShaded?.ref.value) {
-                    renderObject(r, 'colorBlended');
-                }
-            }
-        };
-
-        const renderBlendedVolumeTransparent = (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => {
-            state.blendFunc(gl.ONE, gl.ONE_MINUS_SRC_ALPHA);
-            state.enable(gl.BLEND);
-
-            updateInternal(group, camera, depthTexture, false, false);
-
-            const { renderables } = group;
-            for (let i = 0, il = renderables.length; i < il; ++i) {
-                const r = renderables[i];
-
-                // TODO: simplify, handle in renderable.state???
-                // uAlpha is updated in "render" so we need to recompute it here
-                const alpha = clamp(r.values.alpha.ref.value * r.state.alphaFactor, 0, 1);
-                if (alpha < 1 || r.values.transparencyAverage.ref.value > 0 || r.values.dXrayShaded?.ref.value) {
-                    renderObject(r, 'colorBlended');
+                if (r.values.dGeometryType.ref.value === 'directVolume') {
+                    renderObject(r, 'colorBlended', Flag.None);
                 }
             }
         };
@@ -491,7 +538,7 @@ namespace Renderer {
             state.enable(gl.DEPTH_TEST);
             state.depthMask(true);
 
-            updateInternal(group, camera, depthTexture, false, false);
+            updateInternal(group, camera, depthTexture, Mask.Opaque, false);
 
             const { renderables } = group;
             for (let i = 0, il = renderables.length; i < il; ++i) {
@@ -500,14 +547,14 @@ namespace Renderer {
                 // TODO: simplify, handle in renderable.state???
                 // uAlpha is updated in "render" so we need to recompute it here
                 const alpha = clamp(r.values.alpha.ref.value * r.state.alphaFactor, 0, 1);
-                if (alpha === 1 && r.values.transparencyAverage.ref.value !== 1 && r.values.dGeometryType.ref.value !== 'directVolume' && r.values.dPointStyle?.ref.value !== 'fuzzy' && !r.values.dXrayShaded?.ref.value) {
-                    renderObject(r, 'colorWboit');
+                if ((alpha === 1 && r.values.transparencyAverage.ref.value !== 1 && r.values.dGeometryType.ref.value !== 'directVolume' && r.values.dPointStyle?.ref.value !== 'fuzzy' && !r.values.dXrayShaded?.ref.value) || r.values.dTransparentBackfaces?.ref.value === 'opaque') {
+                    renderObject(r, 'colorWboit', Flag.None);
                 }
             }
         };
 
         const renderWboitTransparent = (group: Scene.Group, camera: ICamera, depthTexture: Texture | null) => {
-            updateInternal(group, camera, depthTexture, true, false);
+            updateInternal(group, camera, depthTexture, Mask.Transparent, false);
 
             const { renderables } = group;
             for (let i = 0, il = renderables.length; i < il; ++i) {
@@ -517,7 +564,7 @@ namespace Renderer {
                 // uAlpha is updated in "render" so we need to recompute it here
                 const alpha = clamp(r.values.alpha.ref.value * r.state.alphaFactor, 0, 1);
                 if (alpha < 1 || r.values.transparencyAverage.ref.value > 0 || r.values.dGeometryType.ref.value === 'directVolume' || r.values.dPointStyle?.ref.value === 'fuzzy' || !!r.values.uBackgroundColor || r.values.dXrayShaded?.ref.value) {
-                    renderObject(r, 'colorWboit');
+                    renderObject(r, 'colorWboit', Flag.None);
                 }
             }
         };
@@ -538,23 +585,31 @@ namespace Renderer {
                 }
                 gl.clear(gl.COLOR_BUFFER_BIT | gl.DEPTH_BUFFER_BIT);
             },
-            clearDepth: () => {
+            clearDepth: (packed = false) => {
                 state.enable(gl.SCISSOR_TEST);
-                state.enable(gl.DEPTH_TEST);
-                state.depthMask(true);
-                gl.clear(gl.DEPTH_BUFFER_BIT);
+
+                if (packed) {
+                    state.colorMask(true, true, true, true);
+                    state.clearColor(1, 1, 1, 1);
+                    gl.clear(gl.COLOR_BUFFER_BIT | gl.DEPTH_BUFFER_BIT);
+                } else {
+                    state.enable(gl.DEPTH_TEST);
+                    state.depthMask(true);
+                    gl.clear(gl.DEPTH_BUFFER_BIT);
+                }
             },
             update,
 
             renderPick,
             renderDepth,
+            renderDepthOpaque,
+            renderDepthTransparent,
             renderMarkingDepth,
             renderMarkingMask,
             renderBlended,
             renderBlendedOpaque,
             renderBlendedTransparent,
-            renderBlendedVolumeOpaque,
-            renderBlendedVolumeTransparent,
+            renderBlendedVolume,
             renderWboitOpaque,
             renderWboitTransparent,
 

src/mol-gl/scene.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author David Sehnal <david.sehnal@gmail.com>
@@ -16,6 +16,7 @@ import { BoundaryHelper } from '../mol-math/geometry/boundary-helper';
 import { hash1 } from '../mol-data/util';
 import { GraphicsRenderable } from './renderable';
 import { GraphicsRenderVariants } from './webgl/render-item';
+import { clamp } from '../mol-math/interpolate';
 
 const boundaryHelper = new BoundaryHelper('98');
 
@@ -79,6 +80,8 @@ interface Scene extends Object3D {
     has: (o: GraphicsRenderObject) => boolean
     clear: () => void
     forEach: (callbackFn: (value: GraphicsRenderable, key: GraphicsRenderObject) => void) => void
+    readonly markerAverage: number
+    readonly opacityAverage: number
 }
 
 namespace Scene {
@@ -98,6 +101,9 @@ namespace Scene {
         let boundingSphereDirty = true;
         let boundingSphereVisibleDirty = true;
 
+        let markerAverage = 0;
+        let opacityAverage = 0;
+
         const object3d = Object3D.create();
         const { view, position, direction, up } = object3d;
 
@@ -154,6 +160,7 @@ namespace Scene {
             }
 
             renderables.sort(renderableSort);
+            opacityAverage = calculateOpacityAverage();
             return true;
         }
 
@@ -175,12 +182,42 @@ namespace Scene {
             const newVisibleHash = computeVisibleHash();
             if (newVisibleHash !== visibleHash) {
                 boundingSphereVisibleDirty = true;
+                opacityAverage = calculateOpacityAverage();
                 return true;
             } else {
                 return false;
             }
         }
 
+        function calculateMarkerAverage() {
+            if (primitives.length === 0) return 0;
+            let count = 0;
+            let markerAverage = 0;
+            for (let i = 0, il = primitives.length; i < il; ++i) {
+                if (!primitives[i].state.visible) continue;
+                markerAverage += primitives[i].values.markerAverage.ref.value;
+                count += 1;
+            }
+            return count > 0 ? markerAverage / count : 0;
+        }
+
+        function calculateOpacityAverage() {
+            if (primitives.length === 0) return 0;
+            let count = 0;
+            let opacityAverage = 0;
+            for (let i = 0, il = primitives.length; i < il; ++i) {
+                const p = primitives[i];
+                if (!p.state.visible) continue;
+                // TODO: simplify, handle in renderable.state???
+                // uAlpha is updated in "render" so we need to recompute it here
+                const alpha = clamp(p.values.alpha.ref.value * p.state.alphaFactor, 0, 1);
+                const xray = p.values.dXrayShaded?.ref.value ? 0.5 : 1;
+                opacityAverage += (1 - p.values.transparencyAverage.ref.value) * alpha * xray;
+                count += 1;
+            }
+            return count > 0 ? opacityAverage / count : 0;
+        }
+
         return {
             view, position, direction, up,
 
@@ -206,6 +243,8 @@ namespace Scene {
                 } else {
                     syncVisibility();
                 }
+                markerAverage = calculateMarkerAverage();
+                opacityAverage = calculateOpacityAverage();
             },
             add: (o: GraphicsRenderObject) => commitQueue.add(o),
             remove: (o: GraphicsRenderObject) => commitQueue.remove(o),
@@ -243,7 +282,13 @@ namespace Scene {
                     visibleHash = computeVisibleHash();
                 }
                 return boundingSphereVisible;
-            }
+            },
+            get markerAverage() {
+                return markerAverage;
+            },
+            get opacityAverage() {
+                return opacityAverage;
+            },
         };
     }
 }

src/mol-gl/shader-code.ts

@@ -202,6 +202,7 @@ export const DirectVolumeShaderCode = ShaderCode('direct-volume', directVolume_v
 
 import { image_vert } from './shader/image.vert';
 import { image_frag } from './shader/image.frag';
+import { assertUnreachable } from '../mol-util/type-helpers';
 export const ImageShaderCode = ShaderCode('image', image_vert, image_frag, { drawBuffers: 'optional' }, {}, ignoreDefineUnlit);
 
 //
@@ -228,7 +229,7 @@ function getDefinesCode(defines: ShaderDefines, ignore?: IgnoreDefine) {
             } else if (typeof v === 'boolean') {
                 if (v) lines.push(`#define ${name}`);
             } else {
-                throw new Error('unknown define type');
+                assertUnreachable(v);
             }
         }
     }

src/mol-gl/shader/chunks/apply-interior-color.glsl.ts

@@ -5,5 +5,9 @@ if (interior) {
     } else {
         gl_FragColor.rgb *= 1.0 - uInteriorDarkening;
     }
+
+    #ifdef dTransparentBackfaces_opaque
+        gl_FragColor.a = 1.0;
+    #endif
 }
 `;

src/mol-gl/shader/chunks/assign-material-color.glsl.ts

@@ -31,11 +31,34 @@ export const assign_material_color = `
 #elif defined(dRenderVariant_pick)
     vec4 material = vColor;
 #elif defined(dRenderVariant_depth)
-    #ifdef enabledFragDepth
-        vec4 material = packDepthToRGBA(gl_FragDepthEXT);
+    if (fragmentDepth > getDepth(gl_FragCoord.xy / uDrawingBufferSize)) {
+        discard;
+    }
+
+    #ifndef dXrayShaded
+        #if defined(dTransparency)
+            float dta = 1.0 - vTransparency;
+            if (vTransparency < 0.2) dta = 1.0; // hard cutoff looks better
+
+            if (uRenderMask == MaskTransparent && uAlpha * dta == 1.0) {
+                discard;
+            } else if (uRenderMask == MaskOpaque && uAlpha * dta < 1.0) {
+                discard;
+            }
+        #else
+            if (uRenderMask == MaskTransparent && uAlpha == 1.0) {
+                discard;
+            } else if (uRenderMask == MaskOpaque && uAlpha < 1.0) {
+                discard;
+            }
+        #endif
     #else
-        vec4 material = packDepthToRGBA(gl_FragCoord.z);
+        if (uRenderMask == MaskOpaque) {
+            discard;
+        }
     #endif
+
+    vec4 material = packDepthToRGBA(fragmentDepth);
 #elif defined(dRenderVariant_marking)
     vec4 material;
     if(uMarkingType == 1) {
@@ -51,7 +74,7 @@ export const assign_material_color = `
             discard;
         float depthTest = 1.0;
         if (uMarkingDepthTest) {
-            depthTest = (fragmentDepth >= getDepth(gl_FragCoord.xy / uDrawingBufferSize)) ? 1.0 : 0.0;
+            depthTest = (fragmentDepth >= getDepthPacked(gl_FragCoord.xy / uDrawingBufferSize)) ? 1.0 : 0.0;
         }
         bool isHighlight = intMod(marker, 2.0) > 0.1;
         float viewZ = depthToViewZ(uIsOrtho, fragmentDepth, uNear, uFar);
@@ -62,47 +85,41 @@ export const assign_material_color = `
     }
 #endif
 
-// apply screendoor transparency
-#if defined(dTransparency)
+// apply per-group transparency
+#if defined(dTransparency) && (defined(dRenderVariant_pick) || defined(dRenderVariant_color))
     float ta = 1.0 - vTransparency;
-    #if defined(dRenderVariant_colorWboit)
-        if (vTransparency < 0.2) ta = 1.0; // hard cutoff looks better with wboit
-    #endif
+    if (vTransparency < 0.2) ta = 1.0; // hard cutoff looks better
 
     #if defined(dRenderVariant_pick)
         if (ta < uPickingAlphaThreshold)
             discard; // ignore so the element below can be picked
-    #else
+    #elif defined(dRenderVariant_color)
+        material.a *= ta;
+
         #if defined(dRenderVariant_colorBlended)
-            float at = 0.0;
-
-            // shift by view-offset during multi-sample rendering to allow for blending
-            vec2 coord = gl_FragCoord.xy + uViewOffset * 0.25;
-
-            const mat4 thresholdMatrix = mat4(
-                1.0 / 17.0,  9.0 / 17.0,  3.0 / 17.0, 11.0 / 17.0,
-                13.0 / 17.0,  5.0 / 17.0, 15.0 / 17.0,  7.0 / 17.0,
-                4.0 / 17.0, 12.0 / 17.0,  2.0 / 17.0, 10.0 / 17.0,
-                16.0 / 17.0,  8.0 / 17.0, 14.0 / 17.0,  6.0 / 17.0
-            );
-            int ci = int(intMod(coord.x, 4.0));
-            int ri = int(intMod(coord.y, 4.0));
-            #if __VERSION__ == 100
-                vec4 i = vec4(float(ci * 4 + ri));
-                vec4 v = thresholdMatrix[0] * vec4(equal(i, vec4(0.0, 1.0, 2.0, 3.0))) +
-                    thresholdMatrix[1] * vec4(equal(i, vec4(4.0, 5.0, 6.0, 7.0))) +
-                    thresholdMatrix[2] * vec4(equal(i, vec4(8.0, 9.0, 10.0, 11.0))) +
-                    thresholdMatrix[3] * vec4(equal(i, vec4(12.0, 13.0, 14.0, 15.0)));
-                at = v.x + v.y + v.z + v.w;
-            #else
-                at = thresholdMatrix[ci][ri];
+            #if defined(dTransparentBackfaces_off)
+                if ((uRenderMask == MaskOpaque && material.a < 1.0) ||
+                    (uRenderMask == MaskTransparent && material.a == 1.0) ||
+                    (interior && material.a < 1.0)
+                ) {
+                    discard;
+                }
+            #elif defined(dTransparentBackfaces_on)
+                if ((uRenderMask == MaskOpaque && material.a < 1.0) ||
+                    (uRenderMask == MaskTransparent && material.a == 1.0)
+                ) {
+                    discard;
+                }
+            #elif defined(dTransparentBackfaces_opaque)
+                if (interior) {
+                    material.a = 1.0;
+                } else if (
+                    (uRenderMask == MaskOpaque && material.a < 1.0) ||
+                    (uRenderMask == MaskTransparent && material.a == 1.0)
+                ) {
+                    discard;
+                }
             #endif
-
-            if (ta < 0.99 && (ta < 0.01 || ta < at)) {
-                discard;
-            }
-        #elif defined(dRenderVariant_colorWboit)
-            material.a *= ta;
         #endif
     #endif
 #endif

src/mol-gl/shader/chunks/check-picking-alpha.glsl.ts

@@ -2,6 +2,12 @@ export const check_picking_alpha = `
 float viewZ = depthToViewZ(uIsOrtho, fragmentDepth, uNear, uFar);
 float fogFactor = smoothstep(uFogNear, uFogFar, abs(viewZ));
 float alpha = (1.0 - fogFactor) * uAlpha;
-if (uAlpha < uPickingAlphaThreshold || alpha < 0.1)
-    discard; // ignore so the element below can be picked
+// if not opaque enough ignore so the element below can be picked
+if (uAlpha < uPickingAlphaThreshold || alpha < 0.1) {
+    #ifdef dTransparentBackfaces_opaque
+        if (!interior) discard;
+    #else
+        discard;
+    #endif
+}
 `;

src/mol-gl/shader/chunks/color-vert-params.glsl.ts

@@ -19,6 +19,8 @@ uniform float uBumpiness;
         uniform vec3 uColorGridDim;
         uniform vec4 uColorGridTransform;
         uniform sampler2D tColorGrid;
+    #elif defined(dColorType_direct)
+        varying vec4 vColor;
     #endif
 
     #ifdef dUsePalette

src/mol-gl/shader/chunks/common-frag-params.glsl.ts

@@ -64,17 +64,24 @@ uniform float uXrayEdgeFalloff;
 
 uniform mat4 uProjection;
 
-uniform bool uRenderWboit;
+uniform int uRenderMask;
 uniform bool uMarkingDepthTest;
 
 uniform sampler2D tDepth;
 uniform vec2 uDrawingBufferSize;
 
-float getDepth(const in vec2 coords) {
-    // always packed due to merged depth from primitives and volumes
+float getDepthPacked(const in vec2 coords) {
     return unpackRGBAToDepth(texture2D(tDepth, coords));
 }
 
+float getDepth(const in vec2 coords) {
+    #ifdef depthTextureSupport
+        return texture2D(tDepth, coords).r;
+    #else
+        return unpackRGBAToDepth(texture2D(tDepth, coords));
+    #endif
+}
+
 float calcDepth(const in vec3 pos) {
     vec2 clipZW = pos.z * uProjection[2].zw + uProjection[3].zw;
     return 0.5 + 0.5 * clipZW.x / clipZW.y;

src/mol-gl/shader/chunks/common.glsl.ts

@@ -17,6 +17,10 @@ export const common = `
     #define dColorType_varying
 #endif
 
+#define MaskAll 0
+#define MaskOpaque 1
+#define MaskTransparent 2
+
 //
 
 #define PI 3.14159265

src/mol-gl/shader/chunks/wboit-write.glsl.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author Áron Samuel Kovács <aron.kovacs@mail.muni.cz>
@@ -7,13 +7,16 @@
 
 export const wboit_write = `
 #if defined(dRenderVariant_colorWboit)
-    if (!uRenderWboit) {
+    if (uRenderMask == MaskOpaque) {
         if (preFogAlpha < 1.0) {
             discard;
         }
-    } else if (uRenderWboit) {
+    } else if (uRenderMask == MaskTransparent) {
         // the 'fragmentDepth > 0.99' check is to handle precision issues with packed depth
-        if (preFogAlpha != 1.0 && !interior && (fragmentDepth < getDepth(gl_FragCoord.xy / uDrawingBufferSize) || fragmentDepth > 0.99)) {
+        if (preFogAlpha != 1.0 && (fragmentDepth < getDepth(gl_FragCoord.xy / uDrawingBufferSize) || fragmentDepth > 0.99)) {
+            #ifdef dTransparentBackfaces_off
+                if (interior) discard;
+            #endif
             float alpha = gl_FragColor.a;
             float wboitWeight = alpha * clamp(pow(1.0 - fragmentDepth, 2.0), 0.01, 1.0);
             gl_FragColor = vec4(gl_FragColor.rgb * alpha * wboitWeight, alpha);

src/mol-gl/shader/direct-volume.frag.ts

@@ -72,12 +72,7 @@ uniform float uPickingAlphaThreshold;
 uniform bool uTransparentBackground;
 uniform float uXrayEdgeFalloff;
 
-uniform float uInteriorDarkening;
-uniform bool uInteriorColorFlag;
-uniform vec3 uInteriorColor;
-
-uniform bool uRenderWboit;
-uniform bool uDoubleSided;
+uniform int uRenderMask;
 
 uniform float uNear;
 uniform float uFar;
@@ -146,12 +141,7 @@ float transferFunction(float value) {
 
 float getDepth(const in vec2 coords) {
     #ifdef depthTextureSupport
-        if (!uRenderWboit) {
-            // in case of opaque volumes (and depth texture support)
-            return texture2D(tDepth, coords).r;
-        } else {
-            return unpackRGBAToDepth(texture2D(tDepth, coords));
-        }
+        return texture2D(tDepth, coords).r;
     #else
         return unpackRGBAToDepth(texture2D(tDepth, coords));
     #endif
@@ -294,20 +284,24 @@ vec4 raymarch(vec3 startLoc, vec3 step, vec3 rayDir) {
             material.rgb = mix(material.rgb, overpaint.rgb, overpaint.a);
         #endif
 
-        if (material.a >= 0.01) {
-            #ifdef dPackedGroup
-                // compute gradient by central differences
-                gradient.x = textureVal(unitPos - dx).a - textureVal(unitPos + dx).a;
-                gradient.y = textureVal(unitPos - dy).a - textureVal(unitPos + dy).a;
-                gradient.z = textureVal(unitPos - dz).a - textureVal(unitPos + dz).a;
-            #else
-                gradient = cell.xyz * 2.0 - 1.0;
-            #endif
-            vec3 normal = -normalize(normalMatrix * normalize(gradient));
-            #include apply_light_color
-        } else {
+        #ifdef dIgnoreLight
             gl_FragColor.rgb = material.rgb;
-        }
+        #else
+            if (material.a >= 0.01) {
+                #ifdef dPackedGroup
+                    // compute gradient by central differences
+                    gradient.x = textureVal(unitPos - dx).a - textureVal(unitPos + dx).a;
+                    gradient.y = textureVal(unitPos - dy).a - textureVal(unitPos + dy).a;
+                    gradient.z = textureVal(unitPos - dz).a - textureVal(unitPos + dz).a;
+                #else
+                    gradient = cell.xyz * 2.0 - 1.0;
+                #endif
+                vec3 normal = -normalize(normalMatrix * normalize(gradient));
+                #include apply_light_color
+            } else {
+                gl_FragColor.rgb = material.rgb;
+            }
+        #endif
 
         gl_FragColor.a = material.a * uAlpha * uTransferScale;
 
@@ -357,7 +351,6 @@ void main() {
 
     float fragmentDepth = calcDepth((uModelView * vec4(start, 1.0)).xyz);
     float preFogAlpha = clamp(preFogAlphaBlended, 0.0, 1.0);
-    bool interior = false;
     #include wboit_write
 }
 `;

src/mol-gl/shader/image.frag.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2020-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -99,7 +99,6 @@ void main() {
     if (imageData.a > 0.9) imageData.a = 1.0;
 
     float fragmentDepth = gl_FragCoord.z;
-    bool interior = false;
 
     #if defined(dRenderVariant_pick)
         if (imageData.a < 0.3)
@@ -131,7 +130,7 @@ void main() {
                 discard;
             float depthTest = 1.0;
             if (uMarkingDepthTest) {
-                depthTest = (fragmentDepth >= getDepth(gl_FragCoord.xy / uDrawingBufferSize)) ? 1.0 : 0.0;
+                depthTest = (fragmentDepth >= getDepthPacked(gl_FragCoord.xy / uDrawingBufferSize)) ? 1.0 : 0.0;
             }
             bool isHighlight = intMod(marker, 2.0) > 0.1;
             gl_FragColor = vec4(0.0, depthTest, isHighlight ? 1.0 : 0.0, 1.0);

src/mol-gl/shader/lines.frag.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -16,7 +16,6 @@ precision highp int;
 void main(){
     #include clip_pixel
 
-    bool interior = false;
     float fragmentDepth = gl_FragCoord.z;
     #include assign_material_color
 

src/mol-gl/shader/outlines.frag.ts

@@ -1,7 +1,8 @@
 /**
- * Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Áron Samuel Kovács <aron.kovacs@mail.muni.cz>
+ @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
 export const outlines_frag = `
@@ -9,7 +10,8 @@ precision highp float;
 precision highp int;
 precision highp sampler2D;
 
-uniform sampler2D tDepth;
+uniform sampler2D tDepthOpaque;
+uniform sampler2D tDepthTransparent;
 uniform vec2 uTexSize;
 
 uniform float uNear;
@@ -27,8 +29,16 @@ float getViewZ(const in float depth) {
     #endif
 }
 
-float getDepth(const in vec2 coords) {
-    return unpackRGBAToDepth(texture2D(tDepth, coords));
+float getDepthOpaque(const in vec2 coords) {
+    #ifdef depthTextureSupport
+        return texture2D(tDepthOpaque, coords).r;
+    #else
+        return unpackRGBAToDepth(texture2D(tDepthOpaque, coords));
+    #endif
+}
+
+float getDepthTransparent(const in vec2 coords) {
+    return unpackRGBAToDepth(texture2D(tDepthTransparent, coords));
 }
 
 bool isBackground(const in float depth) {
@@ -41,8 +51,11 @@ void main(void) {
     vec2 coords = gl_FragCoord.xy / uTexSize;
     vec2 invTexSize = 1.0 / uTexSize;
 
-    float selfDepth = getDepth(coords);
-    float selfViewZ = isBackground(selfDepth) ? backgroundViewZ : getViewZ(getDepth(coords));
+    float selfDepthOpaque = getDepthOpaque(coords);
+    float selfViewZOpaque = isBackground(selfDepthOpaque) ? backgroundViewZ : getViewZ(selfDepthOpaque);
+
+    float selfDepthTransparent = getDepthTransparent(coords);
+    float selfViewZTransparent = isBackground(selfDepthTransparent) ? backgroundViewZ : getViewZ(selfDepthTransparent);
 
     float outline = 1.0;
     float bestDepth = 1.0;
@@ -50,12 +63,22 @@ void main(void) {
     for (int y = -1; y <= 1; y++) {
         for (int x = -1; x <= 1; x++) {
             vec2 sampleCoords = coords + vec2(float(x), float(y)) * invTexSize;
-            float sampleDepth = getDepth(sampleCoords);
-            float sampleViewZ = isBackground(sampleDepth) ? backgroundViewZ : getViewZ(sampleDepth);
 
-            if (abs(selfViewZ - sampleViewZ) > uMaxPossibleViewZDiff && selfDepth > sampleDepth && sampleDepth <= bestDepth) {
+            float sampleDepthOpaque = getDepthOpaque(sampleCoords);
+            float sampleDepthTransparent = getDepthTransparent(sampleCoords);
+
+            float sampleViewZOpaque = isBackground(sampleDepthOpaque) ? backgroundViewZ : getViewZ(sampleDepthOpaque);
+            if (abs(selfViewZOpaque - sampleViewZOpaque) > uMaxPossibleViewZDiff && selfDepthOpaque > sampleDepthOpaque && sampleDepthOpaque <= bestDepth) {
                 outline = 0.0;
-                bestDepth = sampleDepth;
+                bestDepth = sampleDepthOpaque;
+            }
+
+            if (sampleDepthTransparent < sampleDepthOpaque) {
+                float sampleViewZTransparent = isBackground(sampleDepthTransparent) ? backgroundViewZ : getViewZ(sampleDepthTransparent);
+                if (abs(selfViewZTransparent - sampleViewZTransparent) > uMaxPossibleViewZDiff && selfDepthTransparent > sampleDepthTransparent && sampleDepthTransparent <= bestDepth) {
+                    outline = 0.0;
+                    bestDepth = sampleDepthTransparent;
+                }
             }
         }
     }

src/mol-gl/shader/points.frag.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -20,7 +20,6 @@ void main(){
     #include clip_pixel
 
     float fragmentDepth = gl_FragCoord.z;
-    bool interior = false;
     #include assign_material_color
 
     #if defined(dPointStyle_circle)

src/mol-gl/shader/postprocessing.frag.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author Áron Samuel Kovács <aron.kovacs@mail.muni.cz>
@@ -12,7 +12,8 @@ precision highp sampler2D;
 
 uniform sampler2D tSsaoDepth;
 uniform sampler2D tColor;
-uniform sampler2D tDepth;
+uniform sampler2D tDepthOpaque;
+uniform sampler2D tDepthTransparent;
 uniform sampler2D tOutlines;
 uniform vec2 uTexSize;
 
@@ -24,8 +25,7 @@ uniform vec3 uFogColor;
 uniform vec3 uOutlineColor;
 uniform bool uTransparentBackground;
 
-uniform float uOcclusionBias;
-uniform float uOcclusionRadius;
+uniform vec2 uOcclusionOffset;
 
 uniform float uMaxPossibleViewZDiff;
 
@@ -41,19 +41,27 @@ float getViewZ(const in float depth) {
     #endif
 }
 
-float getDepth(const in vec2 coords) {
-    return unpackRGBAToDepth(texture2D(tDepth, coords));
+float getDepthOpaque(const in vec2 coords) {
+    #ifdef depthTextureSupport
+        return texture2D(tDepthOpaque, coords).r;
+    #else
+        return unpackRGBAToDepth(texture2D(tDepthOpaque, coords));
+    #endif
+}
+
+float getDepthTransparent(const in vec2 coords) {
+    return unpackRGBAToDepth(texture2D(tDepthTransparent, coords));
 }
 
 bool isBackground(const in float depth) {
     return depth == 1.0;
 }
 
-float getOutline(const in vec2 coords, out float closestTexel) {
+float getOutline(const in vec2 coords, const in float opaqueDepth, out float closestTexel) {
     float backgroundViewZ = uFar + 3.0 * uMaxPossibleViewZDiff;
     vec2 invTexSize = 1.0 / uTexSize;
 
-    float selfDepth = getDepth(coords);
+    float selfDepth = min(opaqueDepth, getDepthTransparent(coords));
     float selfViewZ = isBackground(selfDepth) ? backgroundViewZ : getViewZ(selfDepth);
 
     float outline = 1.0;
@@ -69,14 +77,15 @@ float getOutline(const in vec2 coords, out float closestTexel) {
             vec4 sampleOutlineCombined = texture2D(tOutlines, sampleCoords);
             float sampleOutline = sampleOutlineCombined.r;
             float sampleOutlineDepth = unpackRGToUnitInterval(sampleOutlineCombined.gb);
+            float sampleOutlineViewZ = isBackground(sampleOutlineDepth) ? backgroundViewZ : getViewZ(sampleOutlineDepth);
 
-            if (sampleOutline == 0.0 && sampleOutlineDepth < closestTexel && abs(selfViewZ - sampleOutlineDepth) > uMaxPossibleViewZDiff) {
+            if (sampleOutline == 0.0 && sampleOutlineDepth < closestTexel && abs(selfViewZ - sampleOutlineViewZ) > uMaxPossibleViewZDiff) {
                 outline = 0.0;
                 closestTexel = sampleOutlineDepth;
             }
         }
     }
-    return outline;
+    return closestTexel < opaqueDepth ? outline : 1.0;
 }
 
 float getSsao(vec2 coords) {
@@ -96,13 +105,13 @@ void main(void) {
 
     float viewDist;
     float fogFactor;
+    float opaqueDepth = getDepthOpaque(coords);
 
     #ifdef dOcclusionEnable
-        float depth = getDepth(coords);
-        if (!isBackground(depth)) {
-            viewDist = abs(getViewZ(depth));
+        if (!isBackground(opaqueDepth)) {
+            viewDist = abs(getViewZ(opaqueDepth));
             fogFactor = smoothstep(uFogNear, uFogFar, viewDist);
-            float occlusionFactor = getSsao(coords);
+            float occlusionFactor = getSsao(coords + uOcclusionOffset);
             if (!uTransparentBackground) {
                 color.rgb = mix(mix(occlusionColor, uFogColor, fogFactor), color.rgb, occlusionFactor);
             } else {
@@ -114,16 +123,15 @@ void main(void) {
     // outline needs to be handled after occlusion to keep them clean
     #ifdef dOutlineEnable
         float closestTexel;
-        float outline = getOutline(coords, closestTexel);
-
+        float outline = getOutline(coords, opaqueDepth, closestTexel);
         if (outline == 0.0) {
-            color.rgb = mix(uOutlineColor, color.rgb, outline);
             viewDist = abs(getViewZ(closestTexel));
             fogFactor = smoothstep(uFogNear, uFogFar, viewDist);
             if (!uTransparentBackground) {
-                color.rgb = mix(color.rgb, uFogColor, fogFactor);
+                color.rgb = mix(uOutlineColor, uFogColor, fogFactor);
             } else {
                 color.a = 1.0 - fogFactor;
+                color.rgb = mix(uOutlineColor, color.rgb, fogFactor);
             }
         }
     #endif

src/mol-gl/shader/ssao.frag.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author Áron Samuel Kovács <aron.kovacs@mail.muni.cz>
@@ -51,7 +51,15 @@ bool outsideBounds(const in vec2 p) {
 }
 
 float getDepth(const in vec2 coords) {
-    return outsideBounds(coords) ? 1.0 : unpackRGBAToDepth(texture2D(tDepth, coords));
+    if (outsideBounds(coords)) {
+        return 1.0;
+    } else {
+        #ifdef depthTextureSupport
+            return texture2D(tDepth, coords).r;
+        #else
+            return unpackRGBAToDepth(texture2D(tDepth, coords));
+        #endif
+    }
 }
 
 vec3 normalFromDepth(const in float depth, const in float depth1, const in float depth2, vec2 offset1, vec2 offset2) {

src/mol-gl/shader/text.frag.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -33,7 +33,6 @@ void main(){
     #include clip_pixel
 
     float fragmentDepth = gl_FragCoord.z;
-    bool interior = false;
     #include assign_material_color
 
     if (vTexCoord.x > 1.0) {

src/mol-gl/webgl/buffer.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -8,8 +8,8 @@ import { WebGLContext } from './context';
 import { ValueCell } from '../../mol-util';
 import { RenderableSchema } from '../renderable/schema';
 import { idFactory } from '../../mol-util/id-factory';
-import { ValueOf } from '../../mol-util/type-helpers';
-import { GLRenderingContext } from './compat';
+import { assertUnreachable, ValueOf } from '../../mol-util/type-helpers';
+import { GLRenderingContext, isWebGL2 } from './compat';
 import { WebGLExtensions } from './extensions';
 import { WebGLState } from './state';
 
@@ -48,6 +48,7 @@ export function getDataType(gl: GLRenderingContext, dataType: DataType) {
         case 'uint32': return gl.UNSIGNED_INT;
         case 'int32': return gl.INT;
         case 'float32': return gl.FLOAT;
+        default: assertUnreachable(dataType);
     }
 }
 
@@ -66,16 +67,20 @@ function dataTypeFromArray(gl: GLRenderingContext, array: ArrayType) {
         return gl.INT;
     } else if (array instanceof Float32Array) {
         return gl.FLOAT;
-    } else {
-        throw new Error('Should nevver happen');
     }
+    assertUnreachable(array);
 }
 
 export function getBufferType(gl: GLRenderingContext, bufferType: BufferType) {
     switch (bufferType) {
         case 'attribute': return gl.ARRAY_BUFFER;
         case 'elements': return gl.ELEMENT_ARRAY_BUFFER;
-        case 'uniform': return (gl as WebGL2RenderingContext).UNIFORM_BUFFER;
+        case 'uniform':
+            if (isWebGL2(gl)) {
+                return gl.UNIFORM_BUFFER;
+            } else {
+                throw new Error('WebGL2 is required for uniform buffers');
+            }
     }
 }
 
@@ -158,18 +163,10 @@ function createBuffer(gl: GLRenderingContext, array: ArrayType, usageHint: Usage
 //
 
 export type AttributeItemSize = 1 | 2 | 3 | 4 | 16
-export type AttributeKind = 'float32' | 'int32'
+export type AttributeKind = 'float32'
 
 export function getAttribType(gl: GLRenderingContext, kind: AttributeKind, itemSize: AttributeItemSize) {
     switch (kind) {
-        case 'int32':
-            switch (itemSize) {
-                case 1: return gl.INT;
-                case 2: return gl.INT_VEC2;
-                case 3: return gl.INT_VEC3;
-                case 4: return gl.INT_VEC4;
-            }
-            break;
         case 'float32':
             switch (itemSize) {
                 case 1: return gl.FLOAT;
@@ -178,9 +175,9 @@ export function getAttribType(gl: GLRenderingContext, kind: AttributeKind, itemS
                 case 4: return gl.FLOAT_VEC4;
                 case 16: return gl.FLOAT_MAT4;
             }
-            break;
+        default:
+            assertUnreachable(kind);
     }
-    throw new Error(`unknown attribute type for kind '${kind}' and itemSize '${itemSize}'`);
 }
 
 export type AttributeDefs = {

src/mol-gl/webgl/context.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -281,7 +281,7 @@ export function createContext(gl: GLRenderingContext, props: Partial<{ pixelScal
         gl,
         isWebGL2: isWebGL2(gl),
         get pixelRatio() {
-            const dpr = (typeof window !== 'undefined') ? window.devicePixelRatio : 1;
+            const dpr = (typeof window !== 'undefined') ? (window.devicePixelRatio || 1) : 1;
             return dpr * (props.pixelScale || 1);
         },
 

src/mol-gl/webgl/program.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -7,13 +7,13 @@
 import { ShaderCode, DefineValues, addShaderDefines } from '../shader-code';
 import { WebGLState } from './state';
 import { WebGLExtensions } from './extensions';
-import { getUniformSetters, UniformsList, getUniformType, UniformSetters } from './uniform';
+import { getUniformSetters, UniformsList, getUniformType, UniformSetters, isArrayUniform } from './uniform';
 import { AttributeBuffers, getAttribType } from './buffer';
 import { TextureId, Textures } from './texture';
 import { idFactory } from '../../mol-util/id-factory';
 import { RenderableSchema } from '../renderable/schema';
 import { isDebugMode } from '../../mol-util/debug';
-import { GLRenderingContext } from './compat';
+import { GLRenderingContext, isWebGL2 } from './compat';
 import { ShaderType, Shader } from './shader';
 
 const getNextProgramId = idFactory();
@@ -41,7 +41,14 @@ function getLocations(gl: GLRenderingContext, program: WebGLProgram, schema: Ren
             // unused attributes will result in a `-1` location which is usually fine
             // if (loc === -1) console.info(`Could not get attribute location for '${k}'`);
             locations[k] = loc;
-        } else if (spec.type === 'uniform' || spec.type === 'texture') {
+        } else if (spec.type === 'uniform') {
+            let loc = gl.getUniformLocation(program, k);
+            // headless-gl requires a '[0]' suffix for array uniforms (https://github.com/stackgl/headless-gl/issues/170)
+            if (loc === null && isArrayUniform(spec.kind)) loc = gl.getUniformLocation(program, k + '[0]');
+            // unused uniforms will result in a `null` location which is usually fine
+            // if (loc === null) console.info(`Could not get uniform location for '${k}'`);
+            locations[k] = loc as number;
+        } else if (spec.type === 'texture') {
             const loc = gl.getUniformLocation(program, k);
             // unused uniforms will result in a `null` location which is usually fine
             // if (loc === null) console.info(`Could not get uniform location for '${k}'`);
@@ -72,7 +79,7 @@ function checkActiveAttributes(gl: GLRenderingContext, program: WebGLProgram, sc
             }
             const attribType = getAttribType(gl, spec.kind, spec.itemSize);
             if (attribType !== type) {
-                throw new Error(`unexpected attribute type for ${name}`);
+                throw new Error(`unexpected attribute type '${attribType}' for ${name}, expected '${type}'`);
             }
         }
     }
@@ -104,8 +111,12 @@ function checkActiveUniforms(gl: GLRenderingContext, program: WebGLProgram, sche
                         throw new Error(`unexpected sampler type for '${name}'`);
                     }
                 } else if (spec.kind === 'volume-float32' || spec.kind === 'volume-uint8') {
-                    if (type !== (gl as WebGL2RenderingContext).SAMPLER_3D) {
-                        throw new Error(`unexpected sampler type for '${name}'`);
+                    if (isWebGL2(gl)) {
+                        if (type !== gl.SAMPLER_3D) {
+                            throw new Error(`unexpected sampler type for '${name}'`);
+                        }
+                    } else {
+                        throw new Error(`WebGL2 is required to use SAMPLER_3D`);
                     }
                 } else {
                     // TODO

src/mol-gl/webgl/render-target.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -9,6 +9,7 @@ import { createNullTexture, Texture, TextureFilter } from './texture';
 import { createNullFramebuffer, Framebuffer } from './framebuffer';
 import { WebGLResources } from './resources';
 import { GLRenderingContext, isWebGL2 } from './compat';
+import { Renderbuffer } from './renderbuffer';
 
 const getNextRenderTargetId = idFactory();
 
@@ -16,6 +17,7 @@ export interface RenderTarget {
     readonly id: number
     readonly texture: Texture
     readonly framebuffer: Framebuffer
+    readonly depthRenderbuffer: Renderbuffer | null
 
     getWidth: () => number
     getHeight: () => number
@@ -54,6 +56,7 @@ export function createRenderTarget(gl: GLRenderingContext, resources: WebGLResou
         id: getNextRenderTargetId(),
         texture: targetTexture,
         framebuffer,
+        depthRenderbuffer,
 
         getWidth: () => _width,
         getHeight: () => _height,
@@ -90,6 +93,7 @@ export function createNullRenderTarget(gl: GLRenderingContext): RenderTarget {
         id: getNextRenderTargetId(),
         texture: createNullTexture(gl),
         framebuffer: createNullFramebuffer(),
+        depthRenderbuffer: null,
 
         getWidth: () => 0,
         getHeight: () => 0,

src/mol-gl/webgl/renderbuffer.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -40,6 +40,7 @@ export interface Renderbuffer {
 
     bind: () => void
     attachFramebuffer: (framebuffer: Framebuffer) => void
+    detachFramebuffer: (framebuffer: Framebuffer) => void
     setSize: (width: number, height: number) => void
     reset: () => void
     destroy: () => void
@@ -78,6 +79,12 @@ export function createRenderbuffer(gl: GLRenderingContext, format: RenderbufferF
             gl.framebufferRenderbuffer(gl.FRAMEBUFFER, _attachment, gl.RENDERBUFFER, _renderbuffer);
             if (isDebugMode) checkFramebufferStatus(gl);
         },
+        detachFramebuffer: (framebuffer: Framebuffer) => {
+            framebuffer.bind();
+            bind();
+            gl.framebufferRenderbuffer(gl.FRAMEBUFFER, _attachment, gl.RENDERBUFFER, null);
+            if (isDebugMode) checkFramebufferStatus(gl);
+        },
         setSize: (width: number, height: number) => {
             _width = width;
             _height = height;

src/mol-gl/webgl/state.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -44,6 +44,10 @@ export type WebGLState = {
     cullFace: (mode: number) => void
     /** sets whether writing into the depth buffer is enabled or disabled */
     depthMask: (flag: boolean) => void
+    /** specifies the depth value used when clearing depth buffer, used when calling `gl.clear` */
+    clearDepth: (depth: number) => void
+    /** sets the depth comparison function */
+    depthFunc: (func: number) => void
     /** sets which color components to enable or to disable */
     colorMask: (red: boolean, green: boolean, blue: boolean, alpha: boolean) => void
     /** specifies the color values used when clearing color buffers, used when calling `gl.clear`, clamped to [0, 1] */
@@ -58,6 +62,8 @@ export type WebGLState = {
     blendEquation: (mode: number) => void
     /** set the RGB blend equation and alpha blend equation separately, determines how a new pixel is combined with an existing */
     blendEquationSeparate: (modeRGB: number, modeAlpha: number) => void
+    /** specifies the source and destination blending factors, clamped to [0, 1] */
+    blendColor: (red: number, green: number, blue: number, alpha: number) => void
 
     enableVertexAttrib: (index: number) => void
     clearVertexAttribsState: () => void
@@ -72,6 +78,8 @@ export function createState(gl: GLRenderingContext): WebGLState {
     let currentFrontFace = gl.getParameter(gl.FRONT_FACE);
     let currentCullFace = gl.getParameter(gl.CULL_FACE_MODE);
     let currentDepthMask = gl.getParameter(gl.DEPTH_WRITEMASK);
+    let currentClearDepth = gl.getParameter(gl.DEPTH_CLEAR_VALUE);
+    let currentDepthFunc = gl.getParameter(gl.DEPTH_FUNC);
     let currentColorMask = gl.getParameter(gl.COLOR_WRITEMASK);
     let currentClearColor = gl.getParameter(gl.COLOR_CLEAR_VALUE);
 
@@ -79,6 +87,7 @@ export function createState(gl: GLRenderingContext): WebGLState {
     let currentBlendDstRGB = gl.getParameter(gl.BLEND_DST_RGB);
     let currentBlendSrcAlpha = gl.getParameter(gl.BLEND_SRC_ALPHA);
     let currentBlendDstAlpha = gl.getParameter(gl.BLEND_DST_ALPHA);
+    let currentBlendColor = gl.getParameter(gl.BLEND_COLOR);
 
     let currentBlendEqRGB = gl.getParameter(gl.BLEND_EQUATION_RGB);
     let currentBlendEqAlpha = gl.getParameter(gl.BLEND_EQUATION_ALPHA);
@@ -129,6 +138,18 @@ export function createState(gl: GLRenderingContext): WebGLState {
                 currentDepthMask = flag;
             }
         },
+        clearDepth: (depth: number) => {
+            if (depth !== currentClearDepth) {
+                gl.clearDepth(depth);
+                currentClearDepth = depth;
+            }
+        },
+        depthFunc: (func: number) => {
+            if (func !== currentDepthFunc) {
+                gl.depthFunc(func);
+                currentDepthFunc = func;
+            }
+        },
         colorMask: (red: boolean, green: boolean, blue: boolean, alpha: boolean) => {
             if (red !== currentColorMask[0] || green !== currentColorMask[1] || blue !== currentColorMask[2] || alpha !== currentColorMask[3]) {
                 gl.colorMask(red, green, blue, alpha);
@@ -166,7 +187,6 @@ export function createState(gl: GLRenderingContext): WebGLState {
                 currentBlendDstAlpha = dstAlpha;
             }
         },
-
         blendEquation: (mode: number) => {
             if (mode !== currentBlendEqRGB || mode !== currentBlendEqAlpha) {
                 gl.blendEquation(mode);
@@ -181,6 +201,15 @@ export function createState(gl: GLRenderingContext): WebGLState {
                 currentBlendEqAlpha = modeAlpha;
             }
         },
+        blendColor: (red: number, green: number, blue: number, alpha: number) => {
+            if (red !== currentBlendColor[0] || green !== currentBlendColor[1] || blue !== currentBlendColor[2] || alpha !== currentBlendColor[3]) {
+                gl.blendColor(red, green, blue, alpha);
+                currentBlendColor[0] = red;
+                currentBlendColor[1] = green;
+                currentBlendColor[2] = blue;
+                currentBlendColor[3] = alpha;
+            }
+        },
 
         enableVertexAttrib: (index: number) => {
             gl.enableVertexAttribArray(index);
@@ -199,6 +228,8 @@ export function createState(gl: GLRenderingContext): WebGLState {
             currentFrontFace = gl.getParameter(gl.FRONT_FACE);
             currentCullFace = gl.getParameter(gl.CULL_FACE_MODE);
             currentDepthMask = gl.getParameter(gl.DEPTH_WRITEMASK);
+            currentClearDepth = gl.getParameter(gl.DEPTH_CLEAR_VALUE);
+            currentDepthFunc = gl.getParameter(gl.DEPTH_FUNC);
             currentColorMask = gl.getParameter(gl.COLOR_WRITEMASK);
             currentClearColor = gl.getParameter(gl.COLOR_CLEAR_VALUE);
 
@@ -206,6 +237,7 @@ export function createState(gl: GLRenderingContext): WebGLState {
             currentBlendDstRGB = gl.getParameter(gl.BLEND_DST_RGB);
             currentBlendSrcAlpha = gl.getParameter(gl.BLEND_SRC_ALPHA);
             currentBlendDstAlpha = gl.getParameter(gl.BLEND_DST_ALPHA);
+            currentBlendColor = gl.getParameter(gl.BLEND_COLOR);
 
             currentBlendEqRGB = gl.getParameter(gl.BLEND_EQUATION_RGB);
             currentBlendEqAlpha = gl.getParameter(gl.BLEND_EQUATION_ALPHA);

src/mol-gl/webgl/texture.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -176,7 +176,7 @@ function isTexture2d(x: TextureImage<any> | TextureVolume<any>, target: number,
     return target === gl.TEXTURE_2D;
 }
 
-function isTexture3d(x: TextureImage<any> | TextureVolume<any>, target: number, gl: WebGL2RenderingContext): x is TextureImage<any> {
+function isTexture3d(x: TextureImage<any> | TextureVolume<any>, target: number, gl: WebGL2RenderingContext): x is TextureVolume<any> {
     return target === gl.TEXTURE_3D;
 }
 
@@ -238,6 +238,10 @@ export function createTexture(gl: GLRenderingContext, extensions: WebGLExtension
         throw new Error(`texture kind '${kind}' and type '${_type}' are incompatible`);
     }
 
+    if (!extensions.depthTexture && _format === 'depth') {
+        throw new Error(`extension 'WEBGL_depth_texture' needed for 'depth' texture format`);
+    }
+
     const target = getTarget(gl, kind);
     const filter = getFilter(gl, _filter);
     const format = getFormat(gl, _format, _type);
@@ -260,6 +264,10 @@ export function createTexture(gl: GLRenderingContext, extensions: WebGLExtension
     let destroyed = false;
 
     function define(_width: number, _height: number, _depth?: number) {
+        if (_width === 0 || _height === 0 || (isWebGL2(gl) && target === gl.TEXTURE_3D && _depth === 0)) {
+            throw new Error('empty textures are not allowed');
+        }
+
         if (width === _width && height === _height && depth === (_depth || 0)) return;
 
         width = _width, height = _height, depth = _depth || 0;
@@ -272,14 +280,20 @@ export function createTexture(gl: GLRenderingContext, extensions: WebGLExtension
             throw new Error('unknown texture target');
         }
     }
+    define(1, 1, isWebGL2(gl) && target === gl.TEXTURE_3D ? 1 : 0);
 
     function load(data: TextureImage<any> | TextureVolume<any> | HTMLImageElement, sub = false) {
+        if (data.width === 0 || data.height === 0 || (!isImage(data) && isWebGL2(gl) && isTexture3d(data, target, gl) && data.depth === 0)) {
+            throw new Error('empty textures are not allowed');
+        }
+
         gl.bindTexture(target, texture);
         // unpack alignment of 1 since we use textures only for data
         gl.pixelStorei(gl.UNPACK_ALIGNMENT, 1);
         gl.pixelStorei(gl.UNPACK_COLORSPACE_CONVERSION_WEBGL, gl.NONE);
         gl.pixelStorei(gl.UNPACK_PREMULTIPLY_ALPHA_WEBGL, 0);
         if (isImage(data)) {
+            width = data.width, height = data.height;
             gl.pixelStorei(gl.UNPACK_FLIP_Y_WEBGL, false);
             gl.bindTexture(gl.TEXTURE_2D, texture);
             gl.texImage2D(gl.TEXTURE_2D, 0, internalFormat, format, type, data);

src/mol-gl/webgl/uniform.ts

@@ -42,6 +42,10 @@ export function getUniformType(gl: GLRenderingContext, kind: UniformKind) {
     }
 }
 
+export function isArrayUniform(kind: UniformKind) {
+    return kind.endsWith('[]');
+}
+
 export type UniformSetter = (gl: GLRenderingContext, location: number, value: any) => void
 export type UniformSetters = { [k: string]: UniformSetter }
 

src/mol-io/common/_spec/encoder.spec.ts

@@ -0,0 +1,28 @@
+import { ArrayEncoding } from '../binary-cif/array-encoder';
+import { decode } from '../binary-cif/decoder';
+
+const E = ArrayEncoding;
+
+test('fixedPoint2', async () => {
+    const fixedPoint2 = E.by(E.fixedPoint(100)).and(E.delta).and(E.integerPacking);
+
+    const x = [1.092, 1.960, 0.666, 0.480, 1.267];
+    const y = [7.428, 7.026, 6.851, 7.524, 8.333];
+    const z = [26.270, 26.561, 25.573, 27.055, 25.881];
+
+    const xEnc = fixedPoint2.encode(new Float32Array(x));
+    const yEnc = fixedPoint2.encode(new Float32Array(y));
+    const zEnc = fixedPoint2.encode(new Float32Array(z));
+
+    expect(xEnc.data.length).toEqual(6);
+    expect(yEnc.data.length).toEqual(5);
+    expect(zEnc.data.length).toEqual(6);
+
+    const xDec = decode(xEnc);
+    const yDec = decode(yEnc);
+    const zDec = decode(zEnc);
+
+    x.forEach((a, i) => expect(xDec[i]).toBeCloseTo(a, 2));
+    y.forEach((a, i) => expect(yDec[i]).toBeCloseTo(a, 2));
+    z.forEach((a, i) => expect(zDec[i]).toBeCloseTo(a, 2));
+});

src/mol-io/common/binary-cif/classifier.ts

@@ -7,6 +7,7 @@
 
 import { ArrayEncoder, ArrayEncoding as E } from './array-encoder';
 import { getArrayDigitCount } from '../../../mol-util/number';
+import { assertUnreachable } from '../../../mol-util/type-helpers';
 
 export function classifyIntArray(xs: ArrayLike<number>) {
     return IntClassifier.classify(xs as number[]);
@@ -62,7 +63,7 @@ namespace IntClassifier {
         for (let i = 0, n = data.length; i < n; i++) {
             incSize(info, size, data[i]);
         }
-        return { ...byteSize(size), kind: 'pack' };
+        return { ...byteSize(size), kind: 'pack' as const };
     }
 
     function deltaSize(data: number[], info: IntColumnInfo) {
@@ -72,7 +73,7 @@ namespace IntClassifier {
             incSizeSigned(size, data[i] - prev);
             prev = data[i];
         }
-        return { ...byteSize(size), kind: 'delta' };
+        return { ...byteSize(size), kind: 'delta' as const };
     }
 
     function rleSize(data: number[], info: IntColumnInfo) {
@@ -90,7 +91,7 @@ namespace IntClassifier {
         incSize(info, size, data[data.length - 1]);
         incSize(info, size, run);
 
-        return { ...byteSize(size), kind: 'rle' };
+        return { ...byteSize(size), kind: 'rle' as const };
     }
 
     function deltaRleSize(data: number[], info: IntColumnInfo) {
@@ -111,7 +112,7 @@ namespace IntClassifier {
         incSizeSigned(size, prevValue);
         incSizeSigned(size, run);
 
-        return { ...byteSize(size), kind: 'delta-rle' };
+        return { ...byteSize(size), kind: 'delta-rle' as const };
     }
 
     export function getSize(data: number[]) {
@@ -132,9 +133,8 @@ namespace IntClassifier {
             case 'rle': return E.by(E.runLength).and(E.integerPacking);
             case 'delta': return E.by(E.delta).and(E.integerPacking);
             case 'delta-rle': return E.by(E.delta).and(E.runLength).and(E.integerPacking);
+            default: assertUnreachable(size);
         }
-
-        throw new Error('should not happen :)');
     }
 }
 
@@ -169,9 +169,8 @@ namespace FloatClassifier {
             case 'rle': return fp.and(E.runLength).and(E.integerPacking);
             case 'delta': return fp.and(E.delta).and(E.integerPacking);
             case 'delta-rle': return fp.and(E.delta).and(E.runLength).and(E.integerPacking);
+            default: assertUnreachable(size);
         }
-
-        throw new Error('should not happen :)');
     }
 
     function getMultiplier(mantissaDigits: number) {

src/mol-io/common/binary-cif/decoder.ts

@@ -7,6 +7,7 @@
 
 import { Encoding, EncodedData } from './encoding';
 import { IsNativeEndianLittle, flipByteOrder } from '../binary';
+import { assertUnreachable } from '../../../mol-util/type-helpers';
 
 /**
  * Fixed point, delta, RLE, integer packing adopted from https://github.com/rcsb/mmtf-javascript/
@@ -33,7 +34,7 @@ function decodeStep(data: any, encoding: Encoding): any {
                 case Encoding.IntDataType.Uint32: return uint32(data);
                 case Encoding.FloatDataType.Float32: return float32(data);
                 case Encoding.FloatDataType.Float64: return float64(data);
-                default: throw new Error('Unsupported ByteArray type.');
+                default: assertUnreachable(encoding.type);
             }
         }
         case 'FixedPoint': return fixedPoint(data, encoding);
@@ -53,7 +54,7 @@ function getIntArray(type: Encoding.IntDataType, size: number) {
         case Encoding.IntDataType.Uint8: return new Uint8Array(size);
         case Encoding.IntDataType.Uint16: return new Uint16Array(size);
         case Encoding.IntDataType.Uint32: return new Uint32Array(size);
-        default: throw new Error('Unsupported integer data type.');
+        default: assertUnreachable(type);
     }
 }
 
@@ -61,7 +62,7 @@ function getFloatArray(type: Encoding.FloatDataType, size: number) {
     switch (type) {
         case Encoding.FloatDataType.Float32: return new Float32Array(size);
         case Encoding.FloatDataType.Float64: return new Float64Array(size);
-        default: throw new Error('Unsupported floating data type.');
+        default: assertUnreachable(type);
     }
 }
 

src/mol-io/common/io-buffer.ts

@@ -0,0 +1,453 @@
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Adapted and converted to TypeScript from https://github.com/image-js/iobuffer
+ * MIT License, Copyright (c) 2015 Michaël Zasso
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { TypedArray } from '../../mol-util/type-helpers';
+
+const defaultByteLength = 1024 * 8;
+const charArray: string[] = [];
+
+export interface IOBufferParameters {
+    offset?: number // Ignore the first n bytes of the ArrayBuffer
+}
+
+/**
+ * Class for writing and reading binary data
+ */
+export class IOBuffer {
+    private _lastWrittenByte: number;
+    private _mark = 0;
+    private _marks: number[] = [];
+    private _data: DataView;
+
+    offset = 0; // The current offset of the buffer's pointer
+    littleEndian = true;
+    buffer: ArrayBuffer; // Reference to the internal ArrayBuffer object
+    length: number; // Byte length of the internal ArrayBuffer
+    byteLength: number; // Byte length of the internal ArrayBuffer
+    byteOffset: number; // Byte offset of the internal ArrayBuffer
+
+    /**
+     * If it's a number, it will initialize the buffer with the number as
+     * the buffer's length. If it's undefined, it will initialize the buffer
+     * with a default length of 8 Kb. If its an ArrayBuffer, a TypedArray,
+     * it will create a view over the underlying ArrayBuffer.
+     */
+    constructor(data: number | ArrayBuffer | TypedArray, params: IOBufferParameters = {}) {
+        let dataIsGiven = false;
+        if (data === undefined) {
+            data = defaultByteLength;
+        }
+        if (typeof data === 'number') {
+            data = new ArrayBuffer(data);
+        } else {
+            dataIsGiven = true;
+        }
+
+        const offset = params.offset ? params.offset >>> 0 : 0;
+        const byteLength = data.byteLength - offset;
+        let dvOffset = offset;
+        if (!(data instanceof ArrayBuffer)) {
+            if (data.byteLength !== data.buffer.byteLength) {
+                dvOffset = data.byteOffset + offset;
+            }
+            data = data.buffer;
+        }
+        if (dataIsGiven) {
+            this._lastWrittenByte = byteLength;
+        } else {
+            this._lastWrittenByte = 0;
+        }
+
+        this.buffer = data;
+        this.length = byteLength;
+        this.byteLength = byteLength;
+        this.byteOffset = dvOffset;
+
+        this._data = new DataView(this.buffer, dvOffset, byteLength);
+    }
+
+    /**
+     * Checks if the memory allocated to the buffer is sufficient to store more bytes after the offset
+     * @param byteLength The needed memory in bytes
+     */
+    available(byteLength: number = 1) {
+        return (this.offset + byteLength) <= this.length;
+    }
+
+    /**
+     * Check if little-endian mode is used for reading and writing multi-byte values
+     * Returns true if little-endian mode is used, false otherwise
+     */
+    isLittleEndian() {
+        return this.littleEndian;
+    }
+
+    /**
+     * Set little-endian mode for reading and writing multi-byte values
+     */
+    setLittleEndian() {
+        this.littleEndian = true;
+        return this;
+    }
+
+    /**
+     * Check if big-endian mode is used for reading and writing multi-byte values
+     * Returns true if big-endian mode is used, false otherwise
+     */
+    isBigEndian() {
+        return !this.littleEndian;
+    }
+
+    /**
+     * Switches to big-endian mode for reading and writing multi-byte values
+     */
+    setBigEndian() {
+        this.littleEndian = false;
+        return this;
+    }
+
+    /**
+     * Move the pointer n bytes forward
+     */
+    skip(n: number) {
+        if (n === undefined) n = 1;
+        this.offset += n;
+        return this;
+    }
+
+    /**
+     * Move the pointer to the given offset
+     */
+    seek(offset: number) {
+        this.offset = offset;
+        return this;
+    }
+
+    /**
+     * Store the current pointer offset.
+     */
+    mark() {
+        this._mark = this.offset;
+        return this;
+    }
+
+    /**
+     * Move the pointer back to the last pointer offset set by mark
+     */
+    reset() {
+        this.offset = this._mark;
+        return this;
+    }
+
+    /**
+     * Push the current pointer offset to the mark stack
+     */
+    pushMark() {
+        this._marks.push(this.offset);
+        return this;
+    }
+
+    /**
+     * Pop the last pointer offset from the mark stack, and set the current pointer offset to the popped value
+     */
+    popMark() {
+        const offset = this._marks.pop();
+        if (offset === undefined) throw new Error('Mark stack empty');
+        this.seek(offset);
+        return this;
+    }
+
+    /**
+     * Move the pointer offset back to 0
+     */
+    rewind() {
+        this.offset = 0;
+        return this;
+    }
+
+    /**
+     * Make sure the buffer has sufficient memory to write a given byteLength at the current pointer offset
+     * If the buffer's memory is insufficient, this method will create a new buffer (a copy) with a length
+     * that is twice (byteLength + current offset)
+     */
+    ensureAvailable(byteLength: number) {
+        if (byteLength === undefined) byteLength = 1;
+        if (!this.available(byteLength)) {
+            const lengthNeeded = this.offset + byteLength;
+            const newLength = lengthNeeded * 2;
+            const newArray = new Uint8Array(newLength);
+            newArray.set(new Uint8Array(this.buffer));
+            this.buffer = newArray.buffer;
+            this.length = this.byteLength = newLength;
+            this._data = new DataView(this.buffer);
+        }
+        return this;
+    }
+
+    /**
+     * Read a byte and return false if the byte's value is 0, or true otherwise
+     * Moves pointer forward
+     */
+    readBoolean() {
+        return this.readUint8() !== 0;
+    }
+
+    /**
+     * Read a signed 8-bit integer and move pointer forward
+     */
+    readInt8() {
+        return this._data.getInt8(this.offset++);
+    }
+
+    /**
+     * Read an unsigned 8-bit integer and move pointer forward
+     */
+    readUint8() {
+        return this._data.getUint8(this.offset++);
+    }
+
+    /**
+     * Alias for {@link IOBuffer#readUint8}
+     */
+    readByte() {
+        return this.readUint8();
+    }
+
+    /**
+     * Read n bytes and move pointer forward.
+     */
+    readBytes(n: number) {
+        if (n === undefined) n = 1;
+        const bytes = new Uint8Array(n);
+        for (let i = 0; i < n; i++) {
+            bytes[i] = this.readByte();
+        }
+        return bytes;
+    }
+
+    /**
+     * Read a 16-bit signed integer and move pointer forward
+     */
+    readInt16() {
+        const value = this._data.getInt16(this.offset, this.littleEndian);
+        this.offset += 2;
+        return value;
+    }
+
+    /**
+     * Read a 16-bit unsigned integer and move pointer forward
+     */
+    readUint16() {
+        const value = this._data.getUint16(this.offset, this.littleEndian);
+        this.offset += 2;
+        return value;
+    }
+
+    /**
+     * Read a 32-bit signed integer and move pointer forward
+     */
+    readInt32() {
+        const value = this._data.getInt32(this.offset, this.littleEndian);
+        this.offset += 4;
+        return value;
+    }
+
+    /**
+     * Read a 32-bit unsigned integer and move pointer forward
+     */
+    readUint32() {
+        const value = this._data.getUint32(this.offset, this.littleEndian);
+        this.offset += 4;
+        return value;
+    }
+
+    /**
+     * Read a 32-bit floating number and move pointer forward
+     */
+    readFloat32() {
+        const value = this._data.getFloat32(this.offset, this.littleEndian);
+        this.offset += 4;
+        return value;
+    }
+
+    /**
+     * Read a 64-bit floating number and move pointer forward
+     */
+    readFloat64() {
+        const value = this._data.getFloat64(this.offset, this.littleEndian);
+        this.offset += 8;
+        return value;
+    }
+
+    /**
+     * Read 1-byte ascii character and move pointer forward
+     */
+    readChar() {
+        return String.fromCharCode(this.readInt8());
+    }
+
+    /**
+     * Read n 1-byte ascii characters and move pointer forward
+     */
+    readChars(n = 1) {
+        charArray.length = n;
+        for (let i = 0; i < n; i++) {
+            charArray[i] = this.readChar();
+        }
+        return charArray.join('');
+    }
+
+    /**
+     * Write 0xff if the passed value is truthy, 0x00 otherwise
+     */
+    writeBoolean(value = false) {
+        this.writeUint8(value ? 0xff : 0x00);
+        return this;
+    }
+
+    /**
+     * Write value as an 8-bit signed integer
+     */
+    writeInt8(value: number) {
+        this.ensureAvailable(1);
+        this._data.setInt8(this.offset++, value);
+        this._updateLastWrittenByte();
+        return this;
+    }
+
+    /**
+     * Write value as a 8-bit unsigned integer
+     */
+    writeUint8(value: number) {
+        this.ensureAvailable(1);
+        this._data.setUint8(this.offset++, value);
+        this._updateLastWrittenByte();
+        return this;
+    }
+
+    /**
+     * An alias for IOBuffer#writeUint8
+     */
+    writeByte(value: number) {
+        return this.writeUint8(value);
+    }
+
+    /**
+     * Write bytes
+     */
+    writeBytes(bytes: number[] | Uint8Array) {
+        this.ensureAvailable(bytes.length);
+        for (let i = 0; i < bytes.length; i++) {
+            this._data.setUint8(this.offset++, bytes[i]);
+        }
+        this._updateLastWrittenByte();
+        return this;
+    }
+
+    /**
+     * Write value as an 16-bit signed integer
+     */
+    writeInt16(value: number) {
+        this.ensureAvailable(2);
+        this._data.setInt16(this.offset, value, this.littleEndian);
+        this.offset += 2;
+        this._updateLastWrittenByte();
+        return this;
+    }
+
+    /**
+     * Write value as a 16-bit unsigned integer
+     */
+    writeUint16(value: number) {
+        this.ensureAvailable(2);
+        this._data.setUint16(this.offset, value, this.littleEndian);
+        this.offset += 2;
+        this._updateLastWrittenByte();
+        return this;
+    }
+
+    /**
+     * Write a 32-bit signed integer at the current pointer offset
+     */
+    writeInt32(value: number) {
+        this.ensureAvailable(4);
+        this._data.setInt32(this.offset, value, this.littleEndian);
+        this.offset += 4;
+        this._updateLastWrittenByte();
+        return this;
+    }
+
+    /**
+     * Write a 32-bit unsigned integer at the current pointer offset
+     */
+    writeUint32(value: number) {
+        this.ensureAvailable(4);
+        this._data.setUint32(this.offset, value, this.littleEndian);
+        this.offset += 4;
+        this._updateLastWrittenByte();
+        return this;
+    }
+
+    /**
+     * Write a 32-bit floating number at the current pointer offset
+     */
+    writeFloat32(value: number) {
+        this.ensureAvailable(4);
+        this._data.setFloat32(this.offset, value, this.littleEndian);
+        this.offset += 4;
+        this._updateLastWrittenByte();
+        return this;
+    }
+
+    /**
+     * Write a 64-bit floating number at the current pointer offset
+     */
+    writeFloat64(value: number) {
+        this.ensureAvailable(8);
+        this._data.setFloat64(this.offset, value, this.littleEndian);
+        this.offset += 8;
+        this._updateLastWrittenByte();
+        return this;
+    }
+
+    /**
+     * Write the charCode of the passed string's first character to the current pointer offset
+     */
+    writeChar(str: string) {
+        return this.writeUint8(str.charCodeAt(0));
+    }
+
+    /**
+     * Write the charCodes of the passed string's characters to the current pointer offset
+     */
+    writeChars(str: string) {
+        for (let i = 0; i < str.length; i++) {
+            this.writeUint8(str.charCodeAt(i));
+        }
+        return this;
+    }
+
+    /**
+     * Export a Uint8Array view of the internal buffer.
+     * The view starts at the byte offset and its length
+     * is calculated to stop at the last written byte or the original length.
+     */
+    toArray() {
+        return new Uint8Array(this.buffer, this.byteOffset, this._lastWrittenByte);
+    }
+
+    /**
+     * Update the last written byte offset
+     */
+    private _updateLastWrittenByte() {
+        if (this.offset > this._lastWrittenByte) {
+            this._lastWrittenByte = this.offset;
+        }
+    }
+}

src/mol-io/common/netcdf/reader.ts

@@ -0,0 +1,527 @@
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Adapted from https://github.com/cheminfo-js/netcdfjs
+ * MIT License, Copyright (c) 2016 cheminfo
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+
+import { IOBuffer } from '../io-buffer';
+
+export interface NetCDFRecordDimension {
+    length: number,
+    id?: number,
+    name?: string,
+    recordStep?: number
+}
+
+export interface NetCDFVariable {
+    name: string
+    dimensions: any[]
+    attributes: any[]
+    type: string
+    size: number
+    offset: number
+    record: boolean
+}
+
+export interface NetCDFHeader {
+    recordDimension: NetCDFRecordDimension,
+    version: number,
+    dimensions: { name: string, size: number }[],
+    globalAttributes: { name: string, type: string, value: string | number }[],
+    variables: NetCDFVariable[]
+}
+
+export interface NetCDFDimension {
+    name: string,
+    size: number
+}
+
+/**
+ * Throws a non-valid NetCDF exception if the statement it's true
+ */
+function notNetcdf(statement: boolean, reason: string) {
+    if (statement) {
+        throw new TypeError('Not a valid NetCDF v3.x file: ' + reason);
+    }
+}
+
+/**
+ * Moves 1, 2, or 3 bytes to next 4-byte boundary
+ */
+function padding(buffer: IOBuffer) {
+    if ((buffer.offset % 4) !== 0) {
+        buffer.skip(4 - (buffer.offset % 4));
+    }
+}
+
+/**
+ * Reads the name
+ */
+function readName(buffer: IOBuffer) {
+    // Read name
+    const nameLength = buffer.readUint32();
+    const name = buffer.readChars(nameLength);
+
+    // validate name
+    // TODO
+
+    // Apply padding
+    padding(buffer);
+    return name;
+}
+
+const types = {
+    BYTE: 1,
+    CHAR: 2,
+    SHORT: 3,
+    INT: 4,
+    FLOAT: 5,
+    DOUBLE: 6
+};
+
+/**
+ * Parse a number into their respective type
+ */
+function num2str(type: number) {
+    switch (Number(type)) {
+        case types.BYTE:
+            return 'byte';
+        case types.CHAR:
+            return 'char';
+        case types.SHORT:
+            return 'short';
+        case types.INT:
+            return 'int';
+        case types.FLOAT:
+            return 'float';
+        case types.DOUBLE:
+            return 'double';
+        default:
+            return 'undefined';
+    }
+}
+
+/**
+ * Parse a number type identifier to his size in bytes
+ */
+function num2bytes(type: number) {
+    switch (Number(type)) {
+        case types.BYTE:
+            return 1;
+        case types.CHAR:
+            return 1;
+        case types.SHORT:
+            return 2;
+        case types.INT:
+            return 4;
+        case types.FLOAT:
+            return 4;
+        case types.DOUBLE:
+            return 8;
+        default:
+            return -1;
+    }
+}
+
+/**
+ * Reverse search of num2str
+ */
+function str2num(type: string) {
+    switch (String(type)) {
+        case 'byte':
+            return types.BYTE;
+        case 'char':
+            return types.CHAR;
+        case 'short':
+            return types.SHORT;
+        case 'int':
+            return types.INT;
+        case 'float':
+            return types.FLOAT;
+        case 'double':
+            return types.DOUBLE;
+        default:
+            return -1;
+    }
+}
+
+/**
+ * Auxiliary function to read numeric data
+ */
+function readNumber(size: number, bufferReader: Function) {
+    if (size !== 1) {
+        const numbers = new Array(size);
+        for (let i = 0; i < size; i++) {
+            numbers[i] = bufferReader();
+        }
+        return numbers;
+    } else {
+        return bufferReader();
+    }
+}
+
+/**
+ * Given a type and a size reads the next element
+ */
+function readType(buffer: IOBuffer, type: number, size: number) {
+    switch (type) {
+        case types.BYTE:
+            return buffer.readBytes(size);
+        case types.CHAR:
+            return trimNull(buffer.readChars(size));
+        case types.SHORT:
+            return readNumber(size, buffer.readInt16.bind(buffer));
+        case types.INT:
+            return readNumber(size, buffer.readInt32.bind(buffer));
+        case types.FLOAT:
+            return readNumber(size, buffer.readFloat32.bind(buffer));
+        case types.DOUBLE:
+            return readNumber(size, buffer.readFloat64.bind(buffer));
+        default:
+            notNetcdf(true, 'non valid type ' + type);
+            return undefined;
+    }
+}
+
+/**
+ * Removes null terminate value
+ */
+function trimNull(value: string) {
+    if (value.charCodeAt(value.length - 1) === 0) {
+        return value.substring(0, value.length - 1);
+    }
+    return value;
+}
+
+// const STREAMING = 4294967295;
+
+/**
+ * Read data for the given non-record variable
+ */
+function nonRecord(buffer: IOBuffer, variable: { type: string, size: number }) {
+    // variable type
+    const type = str2num(variable.type);
+
+    // size of the data
+    const size = variable.size / num2bytes(type);
+
+    // iterates over the data
+    const data = new Array(size);
+    for (let i = 0; i < size; i++) {
+        data[i] = readType(buffer, type, 1);
+    }
+
+    return data;
+}
+
+/**
+ * Read data for the given record variable
+ */
+function record(buffer: IOBuffer, variable: { type: string, size: number }, recordDimension: NetCDFRecordDimension) {
+    // variable type
+    const type = str2num(variable.type);
+    const width = variable.size ? variable.size / num2bytes(type) : 1;
+
+    // size of the data
+    // TODO streaming data
+    const size = recordDimension.length;
+
+    // iterates over the data
+    const data = new Array(size);
+    const step = recordDimension.recordStep;
+
+    for (let i = 0; i < size; i++) {
+        const currentOffset = buffer.offset;
+        data[i] = readType(buffer, type, width);
+        buffer.seek(currentOffset + step!);
+    }
+
+    return data;
+}
+
+// Grammar constants
+const ZERO = 0;
+const NC_DIMENSION = 10;
+const NC_VARIABLE = 11;
+const NC_ATTRIBUTE = 12;
+
+/**
+ * Read the header of the file
+ * Returns object with the fields:
+ *  - `recordDimension`: Number with the length of record dimension
+ *  - `dimensions`: List of dimensions
+ *  - `globalAttributes`: List of global attributes
+ *  - `variables`: List of variables
+ */
+function header(buffer: IOBuffer, version: number) {
+    // Length of record dimension
+    // sum of the varSize's of all the record variables.
+    const header: Partial<NetCDFHeader> = { recordDimension: { length: buffer.readUint32() } };
+
+    // Version
+    header.version = version;
+
+    // List of dimensions
+    const dimList = dimensionsList(buffer) as { dimensions: NetCDFDimension[], recordId: number, recordName: string };
+    header.recordDimension!.id = dimList.recordId;
+    header.recordDimension!.name = dimList.recordName;
+    header.dimensions = dimList.dimensions;
+
+    // List of global attributes
+    header.globalAttributes = attributesList(buffer);
+
+    // List of variables
+    const variables = variablesList(buffer, dimList.recordId, version) as { variables: any[], recordStep: number };
+    header.variables = variables.variables;
+    header.recordDimension!.recordStep = variables.recordStep;
+
+    return header;
+}
+
+/**
+ * List of dimensions
+ */
+function dimensionsList(buffer: IOBuffer) {
+    let dimensions: NetCDFDimension[], recordId, recordName;
+    const dimList = buffer.readUint32();
+    if (dimList === ZERO) {
+        notNetcdf((buffer.readUint32() !== ZERO), 'wrong empty tag for list of dimensions');
+        return [];
+    } else {
+        notNetcdf((dimList !== NC_DIMENSION), 'wrong tag for list of dimensions');
+
+        // Length of dimensions
+        const dimensionSize = buffer.readUint32();
+        dimensions = new Array(dimensionSize);
+        for (let dim = 0; dim < dimensionSize; dim++) {
+            // Read name
+            const name = readName(buffer);
+
+            // Read dimension size
+            const size = buffer.readUint32();
+            if (size === 0) {
+                recordId = dim;
+                recordName = name;
+            }
+
+            dimensions[dim] = {
+                name: name,
+                size: size
+            };
+        }
+        return {
+            dimensions: dimensions,
+            recordId: recordId,
+            recordName: recordName
+        };
+    }
+}
+
+/**
+ * List of attributes
+ */
+function attributesList(buffer: IOBuffer) {
+    let attributes: { name: string, type: ReturnType<typeof num2str>, value: any }[];
+    const gAttList = buffer.readUint32();
+    if (gAttList === ZERO) {
+        notNetcdf((buffer.readUint32() !== ZERO), 'wrong empty tag for list of attributes');
+        return [];
+    } else {
+        notNetcdf((gAttList !== NC_ATTRIBUTE), 'wrong tag for list of attributes');
+
+        // Length of attributes
+        const attributeSize = buffer.readUint32();
+        attributes = new Array(attributeSize);
+        for (let gAtt = 0; gAtt < attributeSize; gAtt++) {
+            // Read name
+            const name = readName(buffer);
+
+            // Read type
+            const type = buffer.readUint32();
+            notNetcdf(((type < 1) || (type > 6)), 'non valid type ' + type);
+
+            // Read attribute
+            const size = buffer.readUint32();
+            const value = readType(buffer, type, size);
+
+            // Apply padding
+            padding(buffer);
+
+            attributes[gAtt] = {
+                name: name,
+                type: num2str(type),
+                value: value
+            };
+        }
+    }
+    return attributes;
+}
+
+/**
+ * List of variables
+ */
+function variablesList(buffer: IOBuffer, recordId: number, version: number) {
+    const varList = buffer.readUint32();
+    let recordStep = 0;
+    let variables;
+    if (varList === ZERO) {
+        notNetcdf(
+            (buffer.readUint32() !== ZERO),
+            'wrong empty tag for list of variables'
+        );
+        return [];
+    } else {
+        notNetcdf((varList !== NC_VARIABLE), 'wrong tag for list of variables');
+
+        // Length of variables
+        const variableSize = buffer.readUint32();
+        variables = new Array(variableSize);
+        for (let v = 0; v < variableSize; v++) {
+            // Read name
+            const name = readName(buffer);
+
+            // Read dimensionality of the variable
+            const dimensionality = buffer.readUint32();
+
+            // Index into the list of dimensions
+            const dimensionsIds = new Array(dimensionality);
+            for (let dim = 0; dim < dimensionality; dim++) {
+                dimensionsIds[dim] = buffer.readUint32();
+            }
+
+            // Read variables size
+            const attributes = attributesList(buffer);
+
+            // Read type
+            const type = buffer.readUint32();
+            notNetcdf(((type < 1) && (type > 6)), 'non valid type ' + type);
+
+            // Read variable size
+            // The 32-bit varSize field is not large enough to contain the
+            // size of variables that require more than 2^32 - 4 bytes,
+            // so 2^32 - 1 is used in the varSize field for such variables.
+            const varSize = buffer.readUint32();
+
+            // Read offset
+            let offset = buffer.readUint32();
+            if (version === 2) {
+                notNetcdf((offset > 0), 'offsets larger than 4GB not supported');
+                offset = buffer.readUint32();
+            }
+
+            // Count amount of record variables
+            if (dimensionsIds[0] === recordId) {
+                recordStep += varSize;
+            }
+
+            variables[v] = {
+                name: name,
+                dimensions: dimensionsIds,
+                attributes: attributes,
+                type: num2str(type),
+                size: varSize,
+                offset: offset,
+                record: (dimensionsIds[0] === recordId)
+            };
+        }
+    }
+
+    return {
+        variables: variables,
+        recordStep: recordStep
+    };
+}
+
+/**
+ * Reads a NetCDF v3.x file
+ * https://www.unidata.ucar.edu/software/netcdf/docs/file_format_specifications.html
+ */
+export class NetcdfReader {
+    header: Partial<NetCDFHeader>;
+    buffer: IOBuffer;
+
+    constructor(data: ArrayBuffer) {
+        const buffer = new IOBuffer(data);
+        buffer.setBigEndian();
+
+        // Validate that it's a NetCDF file
+        notNetcdf((buffer.readChars(3) !== 'CDF'), 'should start with CDF');
+
+        // Check the NetCDF format
+        const version = buffer.readByte();
+        notNetcdf((version > 2), 'unknown version');
+
+        // Read the header
+        this.header = header(buffer, version);
+        this.buffer = buffer;
+    }
+
+    /**
+     * Version for the NetCDF format
+     */
+    get version() {
+        if (this.header.version === 1) {
+            return 'classic format';
+        } else {
+            return '64-bit offset format';
+        }
+    }
+
+    get recordDimension() {
+        return this.header.recordDimension;
+    }
+
+    get dimensions() {
+        return this.header.dimensions;
+    }
+
+    get globalAttributes() {
+        return this.header.globalAttributes;
+    }
+
+    get variables() {
+        return this.header.variables;
+    }
+
+    /**
+     * Checks if a variable is available
+     * @param {string|object} variableName - Name of the variable to check
+     * @return {Boolean} - Variable existence
+     */
+    hasDataVariable(variableName: string) {
+        return this.header.variables && this.header.variables.findIndex(val => val.name === variableName) !== -1;
+    }
+
+    /**
+     * Retrieves the data for a given variable
+     * @param {string|object} variableName - Name of the variable to search or variable object
+     * @return {Array} - List with the variable values
+     */
+    getDataVariable(variableName: string | NetCDFVariable) {
+        let variable: NetCDFVariable | undefined;
+        if (typeof variableName === 'string') {
+            // search the variable
+            variable = this.header.variables?.find((val) => val.name === variableName);
+        } else {
+            variable = variableName;
+        }
+
+        // throws if variable not found
+        if (variable === undefined) throw new Error('variable not found');
+
+        // go to the offset position
+        this.buffer.seek(variable.offset);
+
+        if (variable.record) {
+            // record variable case
+            return record(this.buffer, variable, this.header.recordDimension!);
+        } else {
+            // non-record variable case
+            return nonRecord(this.buffer, variable);
+        }
+    }
+}

src/mol-io/reader/cif/schema.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -45,7 +45,7 @@ type ColumnCtor = (field: Data.CifField, category: Data.CifCategory, key: string
 
 function getColumnCtor(t: Column.Schema): ColumnCtor {
     switch (t.valueType) {
-        case 'str': return (f, c, k) => createColumn(t, f, f.str, f.toStringArray);
+        case 'str': return (f, c, k) => createStringColumn(t, f, f.str, f.toStringArray);
         case 'int': return (f, c, k) => createColumn(t, f, f.int, f.toIntArray);
         case 'float': return (f, c, k) => createColumn(t, f, f.float, f.toFloatArray);
         case 'list': throw new Error('Use createListColumn instead.');
@@ -53,6 +53,27 @@ function getColumnCtor(t: Column.Schema): ColumnCtor {
     }
 }
 
+function createStringColumn<T extends string>(schema: Column.Schema.Str | Column.Schema.Aliased<T>, field: Data.CifField, value: (row: number) => T, toArray: Column<T>['toArray']): Column<T> {
+    return {
+        schema,
+        __array: field.__array,
+        isDefined: field.isDefined,
+        rowCount: field.rowCount,
+        value: schema.transform === 'lowercase'
+            ? row => value(row).toLowerCase() as T
+            : schema.transform === 'uppercase'
+                ? row => value(row).toUpperCase() as T
+                : value,
+        valueKind: field.valueKind,
+        areValuesEqual: field.areValuesEqual,
+        toArray: schema.transform === 'lowercase'
+            ? p => Array.from(toArray(p)).map(x => x.toLowerCase() as T)
+            : schema.transform === 'uppercase'
+                ? p => Array.from(toArray(p)).map(x => x.toUpperCase() as T)
+                : toArray,
+    };
+}
+
 function createColumn<T>(schema: Column.Schema, field: Data.CifField, value: (row: number) => T, toArray: Column<T>['toArray']): Column<T> {
     return {
         schema,

src/mol-io/reader/cif/schema/bird.ts

@@ -1,7 +1,7 @@
 /**
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.355, IHM 1.17, MA 1.3.4.
+ * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.358, IHM 1.17, MA 1.4.0.
  *
  * @author molstar/ciftools package
  */
@@ -12,6 +12,7 @@ import Schema = Column.Schema;
 
 const str = Schema.str;
 const float = Schema.float;
+const lstr = Schema.lstr;
 const Aliased = Schema.Aliased;
 const int = Schema.int;
 
@@ -58,7 +59,7 @@ export const BIRD_Schema = {
         /**
          * Defines the structural classification of the entity.
          */
-        type: Aliased<'Amino acid' | 'Aminoglycoside' | 'Anthracycline' | 'Anthraquinone' | 'Ansamycin' | 'Chalkophore' | 'Chromophore' | 'Glycopeptide' | 'Cyclic depsipeptide' | 'Cyclic lipopeptide' | 'Cyclic peptide' | 'Heterocyclic' | 'Imino sugar' | 'Keto acid' | 'Lipoglycopeptide' | 'Lipopeptide' | 'Macrolide' | 'Non-polymer' | 'Nucleoside' | 'Oligopeptide' | 'Oligosaccharide' | 'Peptaibol' | 'Peptide-like' | 'Polycyclic' | 'Polypeptide' | 'Polysaccharide' | 'Quinolone' | 'Thiolactone' | 'Thiopeptide' | 'Siderophore' | 'Unknown' | 'Chalkophore, Polypeptide'>(str),
+        type: Aliased<'amino acid' | 'aminoglycoside' | 'anthracycline' | 'anthraquinone' | 'ansamycin' | 'chalkophore' | 'chromophore' | 'glycopeptide' | 'cyclic depsipeptide' | 'cyclic lipopeptide' | 'cyclic peptide' | 'heterocyclic' | 'imino sugar' | 'keto acid' | 'lipoglycopeptide' | 'lipopeptide' | 'macrolide' | 'non-polymer' | 'nucleoside' | 'oligopeptide' | 'oligosaccharide' | 'peptaibol' | 'peptide-like' | 'polycyclic' | 'polypeptide' | 'polysaccharide' | 'quinolone' | 'thiolactone' | 'thiopeptide' | 'siderophore' | 'unknown' | 'chalkophore, polypeptide'>(lstr),
         /**
          * Evidence for the assignment of _pdbx_reference_molecule.type
          */
@@ -66,7 +67,7 @@ export const BIRD_Schema = {
         /**
          * Broadly defines the function of the entity.
          */
-        class: Aliased<'Antagonist' | 'Antibiotic' | 'Anticancer' | 'Anticoagulant' | 'Antifungal' | 'Antigen' | 'Antiinflammatory' | 'Antimicrobial' | 'Antineoplastic' | 'Antiparasitic' | 'Antiretroviral' | 'Anthelmintic' | 'Antithrombotic' | 'Antitumor' | 'Antiviral' | 'CASPASE inhibitor' | 'Chaperone binding' | 'Enzyme inhibitor' | 'Drug delivery' | 'Glycan component' | 'Growth factor' | 'Immunosuppressant' | 'Inducer' | 'Inhibitor' | 'Lantibiotic' | 'Metabolism' | 'Metal transport' | 'Nutrient' | 'Oxidation-reduction' | 'Protein binding' | 'Receptor' | 'Substrate analog' | 'Synthetic opioid' | 'Thrombin inhibitor' | 'Transition state mimetic' | 'Transport activator' | 'Trypsin inhibitor' | 'Toxin' | 'Unknown' | 'Water retention' | 'Anticoagulant, Antithrombotic' | 'Antibiotic, Antimicrobial' | 'Antibiotic, Anthelmintic' | 'Antibiotic, Antineoplastic' | 'Antimicrobial, Antiretroviral' | 'Antimicrobial, Antitumor' | 'Antimicrobial, Antiparasitic, Antibiotic' | 'Thrombin inhibitor, Trypsin inhibitor'>(str),
+        class: Aliased<'antagonist' | 'antibiotic' | 'anticancer' | 'anticoagulant' | 'antifungal' | 'antigen' | 'antiinflammatory' | 'antimicrobial' | 'antineoplastic' | 'antiparasitic' | 'antiretroviral' | 'anthelmintic' | 'antithrombotic' | 'antitumor' | 'antiviral' | 'caspase inhibitor' | 'chaperone binding' | 'enzyme inhibitor' | 'drug delivery' | 'glycan component' | 'growth factor' | 'immunosuppressant' | 'inducer' | 'inhibitor' | 'lantibiotic' | 'metabolism' | 'metal transport' | 'nutrient' | 'oxidation-reduction' | 'protein binding' | 'receptor' | 'substrate analog' | 'synthetic opioid' | 'thrombin inhibitor' | 'transition state mimetic' | 'transport activator' | 'trypsin inhibitor' | 'toxin' | 'unknown' | 'water retention' | 'anticoagulant, antithrombotic' | 'antibiotic, antimicrobial' | 'antibiotic, anthelmintic' | 'antibiotic, antineoplastic' | 'antimicrobial, antiretroviral' | 'antimicrobial, antitumor' | 'antimicrobial, antiparasitic, antibiotic' | 'thrombin inhibitor, trypsin inhibitor'>(lstr),
         /**
          * Evidence for the assignment of _pdbx_reference_molecule.class
          */
@@ -78,7 +79,7 @@ export const BIRD_Schema = {
         /**
          * Defines how this entity is represented in PDB data files.
          */
-        represent_as: Aliased<'polymer' | 'single molecule' | 'branched'>(str),
+        represent_as: Aliased<'polymer' | 'single molecule' | 'branched'>(lstr),
         /**
          * For entities represented as single molecules, the identifier
          * corresponding to the chemical definition for the molecule.
@@ -99,7 +100,7 @@ export const BIRD_Schema = {
         /**
          * Defines the current PDB release status for this molecule definition.
          */
-        release_status: Aliased<'REL' | 'HOLD' | 'OBS' | 'WAIT'>(str),
+        release_status: Aliased<'rel' | 'hold' | 'obs' | 'wait'>(lstr),
         /**
          * Assigns the identifier for the reference molecule which have been replaced
          * by this reference molecule.
@@ -129,7 +130,7 @@ export const BIRD_Schema = {
         /**
          * Defines the polymer characteristic of the entity.
          */
-        type: Aliased<'polymer' | 'polymer-like' | 'non-polymer' | 'branched'>(str),
+        type: Aliased<'polymer' | 'polymer-like' | 'non-polymer' | 'branched'>(lstr),
         /**
          * Additional details about this entity.
          */
@@ -249,7 +250,7 @@ export const BIRD_Schema = {
         /**
          * The bond order target for the chemical linkage.
          */
-        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(str),
+        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(lstr),
         /**
          * The entity component identifier for the first of two entities containing the linkage.
          */
@@ -335,7 +336,7 @@ export const BIRD_Schema = {
         /**
          * The bond order target for the non-standard linkage.
          */
-        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(str),
+        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(lstr),
     },
     /**
      * Data items in the PDBX_REFERENCE_ENTITY_POLY category record details about
@@ -400,11 +401,11 @@ export const BIRD_Schema = {
         /**
          * A flag to indicate that this monomer is observed in the instance example.
          */
-        observed: Aliased<'Y' | 'N'>(str),
+        observed: Aliased<'y' | 'n'>(lstr),
         /**
          * A flag to indicate that sequence heterogeneity at this monomer position.
          */
-        hetero: Aliased<'Y' | 'N'>(str),
+        hetero: Aliased<'y' | 'n'>(lstr),
     },
     /**
      * Additional features associated with the reference entity.

src/mol-io/reader/cif/schema/ccd.ts

@@ -1,7 +1,7 @@
 /**
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.355, IHM 1.17, MA 1.3.4.
+ * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.358, IHM 1.17, MA 1.4.0.
  *
  * @author molstar/ciftools package
  */
@@ -13,6 +13,7 @@ import Schema = Column.Schema;
 const str = Schema.str;
 const float = Schema.float;
 const List = Schema.List;
+const lstr = Schema.lstr;
 const Aliased = Schema.Aliased;
 const int = Schema.int;
 const coord = Schema.coord;
@@ -103,7 +104,7 @@ export const CCD_Schema = {
          * linking monomers, monomers with some type of N-terminal (or 5')
          * cap and monomers with some type of C-terminal (or 3') cap.
          */
-        type: Aliased<'D-peptide linking' | 'L-peptide linking' | 'D-peptide NH3 amino terminus' | 'L-peptide NH3 amino terminus' | 'D-peptide COOH carboxy terminus' | 'L-peptide COOH carboxy terminus' | 'DNA linking' | 'RNA linking' | 'L-RNA linking' | 'L-DNA linking' | 'DNA OH 5 prime terminus' | 'RNA OH 5 prime terminus' | 'DNA OH 3 prime terminus' | 'RNA OH 3 prime terminus' | 'D-saccharide, beta linking' | 'D-saccharide, alpha linking' | 'L-saccharide, beta linking' | 'L-saccharide, alpha linking' | 'L-saccharide' | 'D-saccharide' | 'saccharide' | 'non-polymer' | 'peptide linking' | 'peptide-like' | 'L-gamma-peptide, C-delta linking' | 'D-gamma-peptide, C-delta linking' | 'L-beta-peptide, C-gamma linking' | 'D-beta-peptide, C-gamma linking' | 'other'>(str),
+        type: Aliased<'d-peptide linking' | 'l-peptide linking' | 'd-peptide nh3 amino terminus' | 'l-peptide nh3 amino terminus' | 'd-peptide cooh carboxy terminus' | 'l-peptide cooh carboxy terminus' | 'dna linking' | 'rna linking' | 'l-rna linking' | 'l-dna linking' | 'dna oh 5 prime terminus' | 'rna oh 5 prime terminus' | 'dna oh 3 prime terminus' | 'rna oh 3 prime terminus' | 'd-saccharide, beta linking' | 'd-saccharide, alpha linking' | 'l-saccharide, beta linking' | 'l-saccharide, alpha linking' | 'l-saccharide' | 'd-saccharide' | 'saccharide' | 'non-polymer' | 'peptide linking' | 'peptide-like' | 'l-gamma-peptide, c-delta linking' | 'd-gamma-peptide, c-delta linking' | 'l-beta-peptide, c-gamma linking' | 'd-beta-peptide, c-gamma linking' | 'other'>(lstr),
         /**
          * Synonym list for the component.
          */
@@ -154,11 +155,11 @@ export const CCD_Schema = {
         /**
          * This data item identifies if ideal coordinates are missing in this definition.
          */
-        pdbx_ideal_coordinates_missing_flag: Aliased<'Y' | 'N'>(str),
+        pdbx_ideal_coordinates_missing_flag: Aliased<'y' | 'n'>(lstr),
         /**
          * This data item identifies if model coordinates are missing in this definition.
          */
-        pdbx_model_coordinates_missing_flag: Aliased<'Y' | 'N'>(str),
+        pdbx_model_coordinates_missing_flag: Aliased<'y' | 'n'>(lstr),
         /**
          * Date component was added to database.
          */
@@ -279,15 +280,15 @@ export const CCD_Schema = {
         /**
          * The chiral configuration of the atom that is a chiral center.
          */
-        pdbx_stereo_config: Aliased<'R' | 'S' | 'N'>(str),
+        pdbx_stereo_config: Aliased<'r' | 's' | 'n'>(lstr),
         /**
          * A flag indicating an aromatic atom.
          */
-        pdbx_aromatic_flag: Aliased<'Y' | 'N'>(str),
+        pdbx_aromatic_flag: Aliased<'y' | 'n'>(lstr),
         /**
          * A flag indicating a leaving atom.
          */
-        pdbx_leaving_atom_flag: Aliased<'Y' | 'N'>(str),
+        pdbx_leaving_atom_flag: Aliased<'y' | 'n'>(lstr),
     },
     /**
      * Data items in the CHEM_COMP_BOND category record details about
@@ -320,7 +321,7 @@ export const CCD_Schema = {
          * bond associated with the specified atoms, expressed as a bond
          * order.
          */
-        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(str),
+        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(lstr),
         /**
          * Ordinal index for the component bond list.
          */
@@ -328,11 +329,11 @@ export const CCD_Schema = {
         /**
          * Stereochemical configuration across a double bond.
          */
-        pdbx_stereo_config: Aliased<'E' | 'Z' | 'N'>(str),
+        pdbx_stereo_config: Aliased<'e' | 'z' | 'n'>(lstr),
         /**
          * A flag indicating an aromatic bond.
          */
-        pdbx_aromatic_flag: Aliased<'Y' | 'N'>(str),
+        pdbx_aromatic_flag: Aliased<'y' | 'n'>(lstr),
     },
     /**
      * Data items in the CHEM_COMP_DESCRIPTOR category provide
@@ -352,7 +353,7 @@ export const CCD_Schema = {
         /**
          * This data item contains the descriptor type.
          */
-        type: Aliased<'SMILES_CANNONICAL' | 'SMILES_CANONICAL' | 'SMILES' | 'InChI' | 'InChI_MAIN' | 'InChI_MAIN_FORMULA' | 'InChI_MAIN_CONNECT' | 'InChI_MAIN_HATOM' | 'InChI_CHARGE' | 'InChI_STEREO' | 'InChI_ISOTOPE' | 'InChI_FIXEDH' | 'InChI_RECONNECT' | 'InChIKey'>(str),
+        type: Aliased<'smiles_cannonical' | 'smiles_canonical' | 'smiles' | 'inchi' | 'inchi_main' | 'inchi_main_formula' | 'inchi_main_connect' | 'inchi_main_hatom' | 'inchi_charge' | 'inchi_stereo' | 'inchi_isotope' | 'inchi_fixedh' | 'inchi_reconnect' | 'inchikey'>(lstr),
         /**
          * This data item contains the name of the program
          * or library used to compute the descriptor.

src/mol-io/reader/cif/schema/cif-core.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * Code-generated 'CifCore' schema file. Dictionary versions: CifCore 3.1.0.
  *

src/mol-io/reader/cif/schema/mmcif-extras.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -25,9 +25,9 @@ export const mmCIF_chemCompBond_schema = {
     molstar_protonation_variant: Column.Schema.Str()
 };
 
-/** Has `type` extended with 'Ion' and 'Lipid' */
+/** Has `type` extended with 'ION' and 'LIPID' */
 export const mmCIF_chemComp_schema = {
     ...mmCIF_Schema.chem_comp,
-    type: Column.Schema.Aliased<mmCIF_Schema['chem_comp']['type']['T'] | 'Ion' | 'Lipid'>(Column.Schema.str)
+    type: Column.Schema.Aliased<mmCIF_Schema['chem_comp']['type']['T'] | 'ion' | 'lipid'>(Column.Schema.str)
 };
 export type mmCIF_chemComp_schema = typeof mmCIF_chemComp_schema;

src/mol-io/reader/cif/schema/mmcif.ts

@@ -1,7 +1,7 @@
 /**
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.355, IHM 1.17, MA 1.3.4.
+ * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.358, IHM 1.17, MA 1.4.0.
  *
  * @author molstar/ciftools package
  */
@@ -17,6 +17,7 @@ const coord = Schema.coord;
 const Aliased = Schema.Aliased;
 const Matrix = Schema.Matrix;
 const Vector = Schema.Vector;
+const lstr = Schema.lstr;
 const List = Schema.List;
 
 export const mmCIF_Schema = {
@@ -512,7 +513,7 @@ export const mmCIF_Schema = {
          * _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and
          * _chem_comp.mon_nstd_details data items.
          */
-        mon_nstd_flag: Aliased<'no' | 'n' | 'yes' | 'y'>(str),
+        mon_nstd_flag: Aliased<'no' | 'n' | 'yes' | 'y'>(lstr),
         /**
          * The full name of the component.
          */
@@ -523,7 +524,7 @@ export const mmCIF_Schema = {
          * linking monomers, monomers with some type of N-terminal (or 5')
          * cap and monomers with some type of C-terminal (or 3') cap.
          */
-        type: Aliased<'D-peptide linking' | 'L-peptide linking' | 'D-peptide NH3 amino terminus' | 'L-peptide NH3 amino terminus' | 'D-peptide COOH carboxy terminus' | 'L-peptide COOH carboxy terminus' | 'DNA linking' | 'RNA linking' | 'L-RNA linking' | 'L-DNA linking' | 'DNA OH 5 prime terminus' | 'RNA OH 5 prime terminus' | 'DNA OH 3 prime terminus' | 'RNA OH 3 prime terminus' | 'D-saccharide, beta linking' | 'D-saccharide, alpha linking' | 'L-saccharide, beta linking' | 'L-saccharide, alpha linking' | 'L-saccharide' | 'D-saccharide' | 'saccharide' | 'non-polymer' | 'peptide linking' | 'peptide-like' | 'L-gamma-peptide, C-delta linking' | 'D-gamma-peptide, C-delta linking' | 'L-beta-peptide, C-gamma linking' | 'D-beta-peptide, C-gamma linking' | 'other'>(str),
+        type: Aliased<'d-peptide linking' | 'l-peptide linking' | 'd-peptide nh3 amino terminus' | 'l-peptide nh3 amino terminus' | 'd-peptide cooh carboxy terminus' | 'l-peptide cooh carboxy terminus' | 'dna linking' | 'rna linking' | 'l-rna linking' | 'l-dna linking' | 'dna oh 5 prime terminus' | 'rna oh 5 prime terminus' | 'dna oh 3 prime terminus' | 'rna oh 3 prime terminus' | 'd-saccharide, beta linking' | 'd-saccharide, alpha linking' | 'l-saccharide, beta linking' | 'l-saccharide, alpha linking' | 'l-saccharide' | 'd-saccharide' | 'saccharide' | 'non-polymer' | 'peptide linking' | 'peptide-like' | 'l-gamma-peptide, c-delta linking' | 'd-gamma-peptide, c-delta linking' | 'l-beta-peptide, c-gamma linking' | 'd-beta-peptide, c-gamma linking' | 'other'>(lstr),
         /**
          * Synonym list for the component.
          */
@@ -560,7 +561,7 @@ export const mmCIF_Schema = {
          * bond associated with the specified atoms, expressed as a bond
          * order.
          */
-        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(str),
+        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(lstr),
         /**
          * Ordinal index for the component bond list.
          */
@@ -568,11 +569,11 @@ export const mmCIF_Schema = {
         /**
          * Stereochemical configuration across a double bond.
          */
-        pdbx_stereo_config: Aliased<'E' | 'Z' | 'N'>(str),
+        pdbx_stereo_config: Aliased<'e' | 'z' | 'n'>(lstr),
         /**
          * A flag indicating an aromatic bond.
          */
-        pdbx_aromatic_flag: Aliased<'Y' | 'N'>(str),
+        pdbx_aromatic_flag: Aliased<'y' | 'n'>(lstr),
     },
     /**
      * Data items in the CITATION category record details about the
@@ -704,7 +705,7 @@ export const mmCIF_Schema = {
         /**
          * An abbreviation that identifies the database.
          */
-        database_id: Aliased<'AlphaFoldDB' | 'CAS' | 'CSD' | 'EMDB' | 'ICSD' | 'ModelArchive' | 'MDF' | 'MODBASE' | 'NDB' | 'NBS' | 'PDB' | 'PDF' | 'RCSB' | 'SWISS-MODEL_REPOSITORY' | 'EBI' | 'PDBE' | 'BMRB' | 'WWPDB' | 'PDB_ACC'>(str),
+        database_id: Aliased<'alphafolddb' | 'cas' | 'csd' | 'emdb' | 'icsd' | 'modelarchive' | 'mdf' | 'modbase' | 'ndb' | 'nbs' | 'pdb' | 'pdf' | 'rcsb' | 'swiss-model_repository' | 'ebi' | 'pdbe' | 'bmrb' | 'wwpdb' | 'pdb_acc'>(lstr),
         /**
          * The code assigned by the database identified in
          * _database_2.database_id.
@@ -767,7 +768,7 @@ export const mmCIF_Schema = {
          * manipulated sources are expected to have further information in
          * the ENTITY_SRC_GEN category.
          */
-        src_method: Aliased<'nat' | 'man' | 'syn'>(str),
+        src_method: Aliased<'nat' | 'man' | 'syn'>(lstr),
         /**
          * Defines the type of the entity.
          *
@@ -780,7 +781,7 @@ export const mmCIF_Schema = {
          * Water entities are not expected to have corresponding
          * entries in the ENTITY category.
          */
-        type: Aliased<'polymer' | 'non-polymer' | 'macrolide' | 'water' | 'branched'>(str),
+        type: Aliased<'polymer' | 'non-polymer' | 'macrolide' | 'water' | 'branched'>(lstr),
         /**
          * A description of the entity.
          *
@@ -820,12 +821,12 @@ export const mmCIF_Schema = {
          * one monomer-to-monomer link different from that implied by
          * _entity_poly.type.
          */
-        nstd_linkage: Aliased<'no' | 'n' | 'yes' | 'y'>(str),
+        nstd_linkage: Aliased<'no' | 'n' | 'yes' | 'y'>(lstr),
         /**
          * A flag to indicate whether the polymer contains at least
          * one monomer that is not considered standard.
          */
-        nstd_monomer: Aliased<'no' | 'n' | 'yes' | 'y'>(str),
+        nstd_monomer: Aliased<'no' | 'n' | 'yes' | 'y'>(lstr),
         /**
          * The type of the polymer.
          */
@@ -894,6 +895,10 @@ export const mmCIF_Schema = {
          * parent is not specified. Deoxynucleotides are
          * represented by their canonical one-letter codes of A,
          * C, G, or T.
+         *
+         * For modifications with several parent amino acids,
+         * all corresponding parent amino acid codes will be listed
+         * (ex. chromophores).
          */
         pdbx_seq_one_letter_code_can: str,
         /**
@@ -911,15 +916,14 @@ export const mmCIF_Schema = {
      */
     entity_poly_seq: {
         /**
-         * This data item is a pointer to _entity_poly.entity_id in the
-         * ENTITY_POLY category.
+         * This data item is a pointer to _entity.id in the ENTITY category.
          */
         entity_id: str,
         /**
          * A flag to indicate whether this monomer in the polymer is
          * heterogeneous in sequence.
          */
-        hetero: Aliased<'no' | 'n' | 'yes' | 'y'>(str),
+        hetero: Aliased<'no' | 'n' | 'yes' | 'y'>(lstr),
         /**
          * This data item is a pointer to _chem_comp.id in the CHEM_COMP
          * category.
@@ -996,7 +1000,7 @@ export const mmCIF_Schema = {
          * The classification of the software according to the most
          * common types.
          */
-        type: Aliased<'program' | 'library' | 'package' | 'filter' | 'jiffy' | 'other'>(str),
+        type: Aliased<'program' | 'library' | 'package' | 'filter' | 'jiffy' | 'other'>(lstr),
         /**
          * The version of the software.
          */
@@ -1119,7 +1123,7 @@ export const mmCIF_Schema = {
          * This data item is a pointer to _struct_conf_type.id in the
          * STRUCT_CONF_TYPE category.
          */
-        conf_type_id: Aliased<'BEND' | 'HELX_P' | 'HELX_OT_P' | 'HELX_RH_P' | 'HELX_RH_OT_P' | 'HELX_RH_AL_P' | 'HELX_RH_GA_P' | 'HELX_RH_OM_P' | 'HELX_RH_PI_P' | 'HELX_RH_27_P' | 'HELX_RH_3T_P' | 'HELX_RH_PP_P' | 'HELX_LH_P' | 'HELX_LH_OT_P' | 'HELX_LH_AL_P' | 'HELX_LH_GA_P' | 'HELX_LH_OM_P' | 'HELX_LH_PI_P' | 'HELX_LH_27_P' | 'HELX_LH_3T_P' | 'HELX_LH_PP_P' | 'HELX_N' | 'HELX_OT_N' | 'HELX_RH_N' | 'HELX_RH_OT_N' | 'HELX_RH_A_N' | 'HELX_RH_B_N' | 'HELX_RH_Z_N' | 'HELX_LH_N' | 'HELX_LH_OT_N' | 'HELX_LH_A_N' | 'HELX_LH_B_N' | 'HELX_LH_Z_N' | 'TURN_P' | 'TURN_OT_P' | 'TURN_TY1_P' | 'TURN_TY1P_P' | 'TURN_TY2_P' | 'TURN_TY2P_P' | 'TURN_TY3_P' | 'TURN_TY3P_P' | 'STRN' | 'OTHER'>(str),
+        conf_type_id: Aliased<'bend' | 'helx_p' | 'helx_ot_p' | 'helx_rh_p' | 'helx_rh_ot_p' | 'helx_rh_al_p' | 'helx_rh_ga_p' | 'helx_rh_om_p' | 'helx_rh_pi_p' | 'helx_rh_27_p' | 'helx_rh_3t_p' | 'helx_rh_pp_p' | 'helx_lh_p' | 'helx_lh_ot_p' | 'helx_lh_al_p' | 'helx_lh_ga_p' | 'helx_lh_om_p' | 'helx_lh_pi_p' | 'helx_lh_27_p' | 'helx_lh_3t_p' | 'helx_lh_pp_p' | 'helx_n' | 'helx_ot_n' | 'helx_rh_n' | 'helx_rh_ot_n' | 'helx_rh_a_n' | 'helx_rh_b_n' | 'helx_rh_z_n' | 'helx_lh_n' | 'helx_lh_ot_n' | 'helx_lh_a_n' | 'helx_lh_b_n' | 'helx_lh_z_n' | 'turn_p' | 'turn_ot_p' | 'turn_ty1_p' | 'turn_ty1p_p' | 'turn_ty2_p' | 'turn_ty2p_p' | 'turn_ty3_p' | 'turn_ty3p_p' | 'strn' | 'other'>(lstr),
         /**
          * A description of special aspects of the conformation assignment.
          */
@@ -1219,7 +1223,7 @@ export const mmCIF_Schema = {
          * This data item is a pointer to _struct_conn_type.id in the
          * STRUCT_CONN_TYPE category.
          */
-        conn_type_id: Aliased<'covale' | 'disulf' | 'metalc' | 'hydrog'>(str),
+        conn_type_id: Aliased<'covale' | 'disulf' | 'metalc' | 'hydrog'>(lstr),
         /**
          * A description of special aspects of the connection.
          */
@@ -1439,7 +1443,7 @@ export const mmCIF_Schema = {
          * The chemical bond order associated with the specified atoms in
          * this contact.
          */
-        pdbx_value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad'>(str),
+        pdbx_value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad'>(lstr),
     },
     /**
      * Data items in the STRUCT_CONN_TYPE category record details
@@ -1454,7 +1458,7 @@ export const mmCIF_Schema = {
         /**
          * The chemical or structural type of the interaction.
          */
-        id: Aliased<'covale' | 'disulf' | 'hydrog' | 'metalc' | 'mismat' | 'saltbr' | 'modres' | 'covale_base' | 'covale_sugar' | 'covale_phosphate'>(str),
+        id: Aliased<'covale' | 'disulf' | 'hydrog' | 'metalc' | 'mismat' | 'saltbr' | 'modres' | 'covale_base' | 'covale_sugar' | 'covale_phosphate'>(lstr),
         /**
          * A reference that specifies the criteria used to define the
          * interaction.
@@ -1808,7 +1812,7 @@ export const mmCIF_Schema = {
         /**
          * The cell settings for this space-group symmetry.
          */
-        cell_setting: Aliased<'triclinic' | 'monoclinic' | 'orthorhombic' | 'tetragonal' | 'rhombohedral' | 'trigonal' | 'hexagonal' | 'cubic'>(str),
+        cell_setting: Aliased<'triclinic' | 'monoclinic' | 'orthorhombic' | 'tetragonal' | 'rhombohedral' | 'trigonal' | 'hexagonal' | 'cubic'>(lstr),
         /**
          * Space-group number from International Tables for Crystallography
          * Vol. A (2002).
@@ -1868,7 +1872,7 @@ export const mmCIF_Schema = {
          * This code indicates whether the entry belongs to
          * Structural Genomics Project.
          */
-        SG_entry: Aliased<'Y' | 'N'>(str),
+        SG_entry: Aliased<'y' | 'n'>(lstr),
         /**
          * The site where the file was deposited.
          */
@@ -1892,7 +1896,7 @@ export const mmCIF_Schema = {
          * A value of 'N' indicates that the no PDB format data file is
          * corresponding to this entry is available in the PDB archive.
          */
-        pdb_format_compatible: Aliased<'Y' | 'N'>(str),
+        pdb_format_compatible: Aliased<'y' | 'n'>(lstr),
     },
     /**
      * The PDBX_NONPOLY_SCHEME category provides residue level nomenclature
@@ -2045,7 +2049,7 @@ export const mmCIF_Schema = {
          * The value of polymer flag indicates whether the unobserved or
          * zero occupancy residue is part of a polymer chain or not
          */
-        polymer_flag: Aliased<'Y' | 'N'>(str),
+        polymer_flag: Aliased<'y' | 'n'>(lstr),
         /**
          * The value of occupancy flag indicates whether the residue
          * is unobserved (= 1) or the coordinates have an occupancy of zero (=0)
@@ -2233,6 +2237,10 @@ export const mmCIF_Schema = {
         oligomeric_count: int,
         /**
          * A description of special aspects of the macromolecular assembly.
+         *
+         * In the PDB, 'representative helical assembly', 'complete point assembly',
+         * 'complete icosahedral assembly', 'software_defined_assembly', 'author_defined_assembly',
+         * and 'author_and_software_defined_assembly' are considered "biologically relevant assemblies.
          */
         details: str,
         /**
@@ -2294,7 +2302,7 @@ export const mmCIF_Schema = {
         /**
          * Defines the polymer characteristic of the entity.
          */
-        type: Aliased<'polymer' | 'polymer-like' | 'non-polymer' | 'branched'>(str),
+        type: Aliased<'polymer' | 'polymer-like' | 'non-polymer' | 'branched'>(lstr),
         /**
          * Additional details about this entity.
          */
@@ -2389,7 +2397,7 @@ export const mmCIF_Schema = {
         /**
          * The bond order target for the chemical linkage.
          */
-        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(str),
+        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(lstr),
         /**
          * The entity component identifier for the first of two entities containing the linkage.
          */
@@ -2475,7 +2483,7 @@ export const mmCIF_Schema = {
         /**
          * The bond order target for the non-standard linkage.
          */
-        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(str),
+        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(lstr),
     },
     /**
      * Data items in the PDBX_MOLECULE category identify reference molecules
@@ -2510,11 +2518,11 @@ export const mmCIF_Schema = {
         /**
          * Broadly defines the function of the molecule.
          */
-        class: Aliased<'Antagonist' | 'Antibiotic' | 'Anticancer' | 'Anticoagulant' | 'Antifungal' | 'Antigen' | 'Antiinflammatory' | 'Antimicrobial' | 'Antineoplastic' | 'Antiparasitic' | 'Antiretroviral' | 'Anthelmintic' | 'Antithrombotic' | 'Antitumor' | 'Antiviral' | 'CASPASE inhibitor' | 'Chaperone binding' | 'Enzyme inhibitor' | 'Drug delivery' | 'Glycan component' | 'Growth factor' | 'Immunosuppressant' | 'Inducer' | 'Inhibitor' | 'Lantibiotic' | 'Metabolism' | 'Metal transport' | 'Nutrient' | 'Oxidation-reduction' | 'Protein binding' | 'Receptor' | 'Substrate analog' | 'Synthetic opioid' | 'Thrombin inhibitor' | 'Transition state mimetic' | 'Transport activator' | 'Trypsin inhibitor' | 'Toxin' | 'Unknown' | 'Water retention' | 'Anticoagulant, Antithrombotic' | 'Antibiotic, Antimicrobial' | 'Antibiotic, Anthelmintic' | 'Antibiotic, Antineoplastic' | 'Antimicrobial, Antiretroviral' | 'Antimicrobial, Antitumor' | 'Antimicrobial, Antiparasitic, Antibiotic' | 'Thrombin inhibitor, Trypsin inhibitor'>(str),
+        class: Aliased<'antagonist' | 'antibiotic' | 'anticancer' | 'anticoagulant' | 'antifungal' | 'antigen' | 'antiinflammatory' | 'antimicrobial' | 'antineoplastic' | 'antiparasitic' | 'antiretroviral' | 'anthelmintic' | 'antithrombotic' | 'antitumor' | 'antiviral' | 'caspase inhibitor' | 'chaperone binding' | 'enzyme inhibitor' | 'drug delivery' | 'glycan component' | 'growth factor' | 'immunosuppressant' | 'inducer' | 'inhibitor' | 'lantibiotic' | 'metabolism' | 'metal transport' | 'nutrient' | 'oxidation-reduction' | 'protein binding' | 'receptor' | 'substrate analog' | 'synthetic opioid' | 'thrombin inhibitor' | 'transition state mimetic' | 'transport activator' | 'trypsin inhibitor' | 'toxin' | 'unknown' | 'water retention' | 'anticoagulant, antithrombotic' | 'antibiotic, antimicrobial' | 'antibiotic, anthelmintic' | 'antibiotic, antineoplastic' | 'antimicrobial, antiretroviral' | 'antimicrobial, antitumor' | 'antimicrobial, antiparasitic, antibiotic' | 'thrombin inhibitor, trypsin inhibitor'>(lstr),
         /**
          * Defines the structural classification of the molecule.
          */
-        type: Aliased<'Amino acid' | 'Aminoglycoside' | 'Anthracycline' | 'Anthraquinone' | 'Ansamycin' | 'Chalkophore' | 'Chromophore' | 'Glycopeptide' | 'Cyclic depsipeptide' | 'Cyclic lipopeptide' | 'Cyclic peptide' | 'Heterocyclic' | 'Imino sugar' | 'Keto acid' | 'Lipoglycopeptide' | 'Lipopeptide' | 'Macrolide' | 'Non-polymer' | 'Nucleoside' | 'Oligopeptide' | 'Oligosaccharide' | 'Peptaibol' | 'Peptide-like' | 'Polycyclic' | 'Polypeptide' | 'Polysaccharide' | 'Quinolone' | 'Thiolactone' | 'Thiopeptide' | 'Siderophore' | 'Unknown' | 'Chalkophore, Polypeptide'>(str),
+        type: Aliased<'amino acid' | 'aminoglycoside' | 'anthracycline' | 'anthraquinone' | 'ansamycin' | 'chalkophore' | 'chromophore' | 'glycopeptide' | 'cyclic depsipeptide' | 'cyclic lipopeptide' | 'cyclic peptide' | 'heterocyclic' | 'imino sugar' | 'keto acid' | 'lipoglycopeptide' | 'lipopeptide' | 'macrolide' | 'non-polymer' | 'nucleoside' | 'oligopeptide' | 'oligosaccharide' | 'peptaibol' | 'peptide-like' | 'polycyclic' | 'polypeptide' | 'polysaccharide' | 'quinolone' | 'thiolactone' | 'thiopeptide' | 'siderophore' | 'unknown' | 'chalkophore, polypeptide'>(lstr),
         /**
          * A name of the molecule.
          */
@@ -2661,7 +2669,7 @@ export const mmCIF_Schema = {
         /**
          * This data item contains the descriptor type.
          */
-        type: Aliased<'LINUCS' | 'Glycam Condensed Sequence' | 'Glycam Condensed Core Sequence' | 'WURCS'>(str),
+        type: Aliased<'linucs' | 'glycam condensed sequence' | 'glycam condensed core sequence' | 'wurcs'>(lstr),
         /**
          * This data item contains the name of the program
          * or library used to compute the descriptor.
@@ -2736,7 +2744,7 @@ export const mmCIF_Schema = {
          * A flag to indicate whether this monomer in the entity is
          * heterogeneous in sequence.
          */
-        hetero: Aliased<'no' | 'n' | 'yes' | 'y'>(str),
+        hetero: Aliased<'no' | 'n' | 'yes' | 'y'>(lstr),
         /**
          * This data item is a pointer to _chem_comp.id in the CHEM_COMP
          * category.
@@ -2808,7 +2816,7 @@ export const mmCIF_Schema = {
         /**
          * The chiral configuration of the first atom making the linkage.
          */
-        atom_stereo_config_1: Aliased<'R' | 'S' | 'N'>(str),
+        atom_stereo_config_1: Aliased<'r' | 's' | 'n'>(lstr),
         /**
          * The atom identifier/name for the second atom making the linkage.
          */
@@ -2820,11 +2828,11 @@ export const mmCIF_Schema = {
         /**
          * The chiral configuration of the second atom making the linkage.
          */
-        atom_stereo_config_2: Aliased<'R' | 'S' | 'N'>(str),
+        atom_stereo_config_2: Aliased<'r' | 's' | 'n'>(lstr),
         /**
          * The bond order target for the chemical linkage.
          */
-        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(str),
+        value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(lstr),
     },
     /**
      * Data items in the PDBX_ENTITY_BRANCH category specify the list
@@ -2855,7 +2863,7 @@ export const mmCIF_Schema = {
          * A flag to indicate whether this monomer in the entity is
          * heterogeneous in sequence.
          */
-        hetero: Aliased<'no' | 'n' | 'yes' | 'y'>(str),
+        hetero: Aliased<'no' | 'n' | 'yes' | 'y'>(lstr),
         /**
          * Pointer to _atom_site.label_asym_id.
          */
@@ -3328,15 +3336,15 @@ export const mmCIF_Schema = {
         /**
          * A flag to indicate if the modeling is multi scale.
          */
-        multi_scale_flag: Aliased<'YES' | 'NO'>(str),
+        multi_scale_flag: Aliased<'yes' | 'no'>(lstr),
         /**
          * A flag to indicate if the modeling is multi state.
          */
-        multi_state_flag: Aliased<'YES' | 'NO'>(str),
+        multi_state_flag: Aliased<'yes' | 'no'>(lstr),
         /**
          * A flag to indicate if the modeling involves an ensemble ordered by time or other order.
          */
-        ordered_flag: Aliased<'YES' | 'NO'>(str),
+        ordered_flag: Aliased<'yes' | 'no'>(lstr),
         /**
          * The file id corresponding to the script used in the modeling protocol step.
          * This data item is a pointer to _ihm_external_files.id in the IHM_EXTERNAL_FILES category.
@@ -3625,7 +3633,7 @@ export const mmCIF_Schema = {
          * A flag that indicates whether the dataset is archived in
          * an IHM related database or elsewhere.
          */
-        database_hosted: Aliased<'YES' | 'NO'>(str),
+        database_hosted: Aliased<'yes' | 'no'>(lstr),
     },
     /**
      * Category to define groups or collections of input datasets.
@@ -4232,7 +4240,7 @@ export const mmCIF_Schema = {
          * whether the whole image is used or only a portion of it is used (by masking
          * or by other means) as restraint in the modeling.
          */
-        image_segment_flag: Aliased<'YES' | 'NO'>(str),
+        image_segment_flag: Aliased<'yes' | 'no'>(lstr),
         /**
          * Number of 2D projections of the model used in the fitting.
          */
@@ -4385,7 +4393,7 @@ export const mmCIF_Schema = {
          * whether the whole SAS profile is used or only a portion of it is used
          * (by masking or by other means) as restraint in the modeling.
          */
-        profile_segment_flag: Aliased<'YES' | 'NO'>(str),
+        profile_segment_flag: Aliased<'yes' | 'no'>(lstr),
         /**
          * The type of atoms in the model fit to the SAS data.
          */
@@ -4930,7 +4938,7 @@ export const mmCIF_Schema = {
         /**
          * The type of data held in the dataset.
          */
-        content_type: Aliased<'target' | 'template structure' | 'polymeric template library' | 'spatial restraints' | 'target-template alignment' | 'coevolution MSA' | 'model coordinates' | 'other'>(str),
+        content_type: Aliased<'target' | 'template structure' | 'polymeric template library' | 'spatial restraints' | 'target-template alignment' | 'coevolution MSA' | 'model coordinates' | 'input structure' | 'reference database' | 'other'>(str),
         /**
          * Details for other content types.
          */
@@ -4979,7 +4987,7 @@ export const mmCIF_Schema = {
         /**
          * The type of QA metric.
          */
-        type: Aliased<'zscore' | 'energy' | 'distance' | 'normalized score' | 'pLDDT' | 'PAE' | 'contact probability' | 'other'>(str),
+        type: Aliased<'zscore' | 'energy' | 'distance' | 'normalized score' | 'pLDDT' | 'pLDDT in [0,1]' | 'pLDDT all-atom' | 'pLDDT all-atom in [0,1]' | 'PAE' | 'pTM' | 'ipTM' | 'contact probability' | 'other'>(str),
         /**
          * The mode of calculation of the QA metric.
          */

src/mol-io/reader/dx/parser.ts

@@ -122,7 +122,7 @@ async function parseBinary(taskCtx: RuntimeContext, data: Uint8Array, name: stri
 }
 
 export function parseDx(data: string | Uint8Array, name: string) {
-    return Task.create<Result<DxFile>>('Parse Cube', taskCtx => {
+    return Task.create<Result<DxFile>>('Parse DX', taskCtx => {
         if (typeof data === 'string') return parseText(taskCtx, data, name);
         return parseBinary(taskCtx, data, name);
     });

src/mol-io/reader/nctraj/parser.ts

@@ -0,0 +1,89 @@
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Task } from '../../../mol-task';
+import { Mutable } from '../../../mol-util/type-helpers';
+import { NetcdfReader } from '../../common/netcdf/reader';
+import { ReaderResult as Result } from '../result';
+
+export interface NctrajFile {
+    coordinates: number[][],
+    velocities?: number[][],
+    forces?: number[][],
+    cell_lengths?: number[][],
+    cell_angles?: number[][],
+    time?: number[],
+    timeOffset: number,
+    deltaTime: number
+}
+
+async function parseInternal(data: Uint8Array) {
+    // http://ambermd.org/netcdf/nctraj.xhtml
+
+    const nc = new NetcdfReader(data);
+
+    const f: Mutable<NctrajFile> = {
+        coordinates: [],
+        time: [],
+        timeOffset: 0,
+        deltaTime: 1
+    };
+
+    for (const c of nc.getDataVariable('coordinates')) f.coordinates.push(c);
+
+    if (nc.hasDataVariable('velocities')) {
+        const velocities: number[][] = [];
+        for (const v of nc.getDataVariable('velocities')) velocities.push(v);
+        f.velocities = velocities;
+    }
+
+    if (nc.hasDataVariable('forces')) {
+        const forces: number[][] = [];
+        for (const f of nc.getDataVariable('forces')) forces.push(f);
+        f.forces = forces;
+    }
+
+    if (nc.hasDataVariable('cell_lengths')) {
+        const cell_lengths: number[][] = [];
+        for (const l of nc.getDataVariable('cell_lengths')) cell_lengths.push(l);
+        f.cell_lengths = cell_lengths;
+    }
+
+    if (nc.hasDataVariable('cell_angles')) {
+        const cell_angles: number[][] = [];
+        for (const a of nc.getDataVariable('cell_angles')) cell_angles.push(a);
+        f.cell_angles = cell_angles;
+    }
+
+    if (nc.hasDataVariable('time')) {
+        const time: number[] = [];
+        for (const t of nc.getDataVariable('time')) time.push(t);
+        f.time = time;
+    }
+
+    if (f.time) {
+        if (f.time.length >= 1) {
+            f.timeOffset = f.time[0];
+        }
+        if (f.time.length >= 2) {
+            f.deltaTime = f.time[1] - f.time[0];
+        }
+    }
+
+    return f;
+}
+
+export function parseNctraj(data: Uint8Array) {
+    return Task.create<Result<NctrajFile>>('Parse NCTRAJ', async ctx => {
+        try {
+            ctx.update({ canAbort: true, message: 'Parsing trajectory...' });
+            const file = await parseInternal(data);
+            return Result.success(file);
+        } catch (e) {
+            return Result.error('' + e);
+        }
+    });
+}

src/mol-io/reader/prmtop/parser.ts

@@ -0,0 +1,176 @@
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Task, RuntimeContext } from '../../../mol-task';
+import { Tokenizer, TokenBuilder, Tokens } from '../common/text/tokenizer';
+import { ReaderResult as Result } from '../result';
+import { TokenColumnProvider as TokenColumn } from '../common/text/column/token';
+import { Column } from '../../../mol-data/db';
+import { Mutable } from '../../../mol-util/type-helpers';
+
+// http://ambermd.org/prmtop.pdf
+// https://ambermd.org/FileFormats.php#topology
+
+const Pointers = {
+    'NATOM': '', 'NTYPES': '', 'NBONH': '', 'MBONA': '', 'NTHETH': '', 'MTHETA': '',
+    'NPHIH': '', 'MPHIA': '', 'NHPARM': '', 'NPARM': '', 'NNB': '', 'NRES': '',
+    'NBONA': '', 'NTHETA': '', 'NPHIA': '', 'NUMBND': '', 'NUMANG': '', 'NPTRA': '',
+    'NATYP': '', 'NPHB': '', 'IFPERT': '', 'NBPER': '', 'NGPER': '', 'NDPER': '',
+    'MBPER': '', 'MGPER': '', 'MDPER': '', 'IFBOX': '', 'NMXRS': '', 'IFCAP': '',
+    'NUMEXTRA': '', 'NCOPY': '',
+};
+type PointerName = keyof typeof Pointers;
+const PointersNames = Object.keys(Pointers) as PointerName[];
+
+export interface PrmtopFile {
+    readonly version: string
+    readonly title: ReadonlyArray<string>
+    readonly pointers: Readonly<Record<PointerName, number>>
+    readonly atomName: Column<string>
+    readonly charge: Column<number>
+    readonly mass: Column<number>
+    readonly residueLabel: Column<string>
+    readonly residuePointer: Column<number>
+    readonly bondsIncHydrogen: Column<number>
+    readonly bondsWithoutHydrogen: Column<number>
+    readonly radii: Column<number>
+}
+
+const { readLine, markLine, trim } = Tokenizer;
+
+function State(tokenizer: Tokenizer, runtimeCtx: RuntimeContext) {
+    return {
+        tokenizer,
+        runtimeCtx,
+    };
+}
+type State = ReturnType<typeof State>
+
+function handleTitle(state: State): string[] {
+    const { tokenizer } = state;
+    const title: string[] = [];
+
+    while (tokenizer.tokenEnd < tokenizer.length) {
+        if (tokenizer.data[tokenizer.position] === '%') break;
+        const line = readLine(tokenizer).trim();
+        if (line) title.push(line);
+    }
+
+    return title;
+}
+
+function handlePointers(state: State): Record<PointerName, number> {
+    const { tokenizer } = state;
+
+    const pointers: Record<PointerName, number> = Object.create(null);
+    PointersNames.forEach(name => { pointers[name] = 0; });
+
+    let curIdx = 0;
+    while (tokenizer.tokenEnd < tokenizer.length) {
+        if (tokenizer.data[tokenizer.position] === '%') break;
+        const line = readLine(tokenizer);
+
+        const n = Math.min(curIdx + 10, 32);
+        for (let i = 0; curIdx < n; ++i, ++curIdx) {
+            pointers[PointersNames[curIdx]] = parseInt(
+                line.substring(i * 8, i * 8 + 8).trim()
+            );
+        }
+    }
+
+    return pointers;
+}
+
+function handleTokens(state: State, count: number, countPerLine: number, itemSize: number): Tokens {
+    const { tokenizer } = state;
+
+    const tokens = TokenBuilder.create(tokenizer.data, count * 2);
+
+    let curIdx = 0;
+    while (tokenizer.tokenEnd < tokenizer.length) {
+        if (tokenizer.data[tokenizer.position] === '%') break;
+
+        tokenizer.tokenStart = tokenizer.position;
+        const n = Math.min(curIdx + countPerLine, count);
+        for (let i = 0; curIdx < n; ++i, ++curIdx) {
+            const p = tokenizer.position;
+            trim(tokenizer, tokenizer.position, tokenizer.position + itemSize);
+            TokenBuilder.addUnchecked(tokens, tokenizer.tokenStart, tokenizer.tokenEnd);
+            tokenizer.position = p + itemSize;
+        }
+
+        markLine(tokenizer);
+    }
+
+    return tokens;
+}
+
+async function parseInternal(data: string, ctx: RuntimeContext): Promise<Result<PrmtopFile>> {
+    const t = Tokenizer(data);
+    const state = State(t, ctx);
+
+    const result: Mutable<PrmtopFile> = Object.create(null);
+    let prevPosition = 0;
+
+    while (t.tokenEnd < t.length) {
+        if (t.position - prevPosition > 100000 && ctx.shouldUpdate) {
+            prevPosition = t.position;
+            await ctx.update({ current: t.position, max: t.length });
+        }
+
+        const line = readLine(state.tokenizer).trim();
+        if (line.startsWith('%VERSION')) {
+            result.version = line.substring(8).trim();
+        } else if (line.startsWith('%FLAG')) {
+            const flag = line.substring(5).trim();
+            const formatLine = readLine(state.tokenizer).trim();
+            if (!formatLine.startsWith('%FORMAT')) throw new Error('expected %FORMAT');
+
+            if (flag === 'TITLE') {
+                result.title = handleTitle(state);
+            } else if (flag === 'POINTERS') {
+                result.pointers = handlePointers(state);
+            } else if (flag === 'ATOM_NAME') {
+                const tokens = handleTokens(state, result.pointers['NATOM'], 20, 4);
+                result.atomName = TokenColumn(tokens)(Column.Schema.str);
+            } else if (flag === 'CHARGE') {
+                const tokens = handleTokens(state, result.pointers['NATOM'], 5, 16);
+                result.charge = TokenColumn(tokens)(Column.Schema.float);
+            } else if (flag === 'MASS') {
+                const tokens = handleTokens(state, result.pointers['NATOM'], 5, 16);
+                result.mass = TokenColumn(tokens)(Column.Schema.float);
+            } else if (flag === 'RESIDUE_LABEL') {
+                const tokens = handleTokens(state, result.pointers['NRES'], 20, 4);
+                result.residueLabel = TokenColumn(tokens)(Column.Schema.str);
+            } else if (flag === 'RESIDUE_POINTER') {
+                const tokens = handleTokens(state, result.pointers['NRES'], 10, 8);
+                result.residuePointer = TokenColumn(tokens)(Column.Schema.int);
+            } else if (flag === 'BONDS_INC_HYDROGEN') {
+                const tokens = handleTokens(state, result.pointers['NBONH'] * 3, 10, 8);
+                result.bondsIncHydrogen = TokenColumn(tokens)(Column.Schema.int);
+            } else if (flag === 'BONDS_WITHOUT_HYDROGEN') {
+                const tokens = handleTokens(state, result.pointers['NBONA'] * 3, 10, 8);
+                result.bondsWithoutHydrogen = TokenColumn(tokens)(Column.Schema.int);
+            } else if (flag === 'RADII') {
+                const tokens = handleTokens(state, result.pointers['NATOM'], 5, 16);
+                result.radii = TokenColumn(tokens)(Column.Schema.float);
+            } else {
+                while (t.tokenEnd < t.length) {
+                    if (t.data[t.position] === '%') break;
+                    markLine(t);
+                }
+            }
+        }
+    }
+
+    return Result.success(result);
+}
+
+export function parsePrmtop(data: string) {
+    return Task.create<Result<PrmtopFile>>('Parse PRMTOP', async ctx => {
+        return await parseInternal(data, ctx);
+    });
+}

src/mol-io/reader/top/parser.ts

@@ -0,0 +1,303 @@
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Task, RuntimeContext } from '../../../mol-task';
+import { Tokenizer, TokenBuilder } from '../common/text/tokenizer';
+import { ReaderResult as Result } from '../result';
+import { TokenColumnProvider as TokenColumn } from '../common/text/column/token';
+import { Column, Table } from '../../../mol-data/db';
+import { Mutable } from '../../../mol-util/type-helpers';
+
+// https://manual.gromacs.org/2021-current/reference-manual/file-formats.html#top
+
+const AtomsSchema = {
+    nr: Column.Schema.Int(),
+    type: Column.Schema.Str(),
+    resnr: Column.Schema.Int(),
+    residu: Column.Schema.Str(),
+    atom: Column.Schema.Str(),
+    cgnr: Column.Schema.Int(),
+    charge: Column.Schema.Float(),
+    mass: Column.Schema.Float(),
+};
+
+const BondsSchema = {
+    ai: Column.Schema.Int(),
+    aj: Column.Schema.Int(),
+};
+
+const MoleculesSchema = {
+    compound: Column.Schema.Str(),
+    molCount: Column.Schema.Int(),
+};
+
+type Compound = {
+    atoms: Table<typeof AtomsSchema>
+    bonds?: Table<typeof BondsSchema>
+}
+
+export interface TopFile {
+    readonly system: string
+    readonly molecules: Table<typeof MoleculesSchema>
+    readonly compounds: Record<string, Compound>
+}
+
+const { readLine, markLine, skipWhitespace, markStart, eatValue, eatLine } = Tokenizer;
+
+function State(tokenizer: Tokenizer, runtimeCtx: RuntimeContext) {
+    return {
+        tokenizer,
+        runtimeCtx,
+    };
+}
+type State = ReturnType<typeof State>
+
+const reField = /\[ (.+) \]/;
+const reWhitespace = /\s+/;
+
+function handleMoleculetype(state: State) {
+    const { tokenizer } = state;
+
+    let molName: string | undefined = undefined;
+
+    while (tokenizer.tokenEnd < tokenizer.length) {
+        skipWhitespace(tokenizer);
+        const c = tokenizer.data[tokenizer.position];
+        if (c === '[') break;
+        if (c === ';' || c === '*') {
+            markLine(tokenizer);
+            continue;
+        }
+
+        if (molName !== undefined) throw new Error('more than one molName');
+
+        const line = readLine(tokenizer);
+        molName = line.split(reWhitespace)[0];
+    }
+
+    if (molName === undefined) throw new Error('missing molName');
+
+    return molName;
+}
+
+function handleAtoms(state: State) {
+    const { tokenizer } = state;
+
+    const nr = TokenBuilder.create(tokenizer.data, 64);
+    const type = TokenBuilder.create(tokenizer.data, 64);
+    const resnr = TokenBuilder.create(tokenizer.data, 64);
+    const residu = TokenBuilder.create(tokenizer.data, 64);
+    const atom = TokenBuilder.create(tokenizer.data, 64);
+    const cgnr = TokenBuilder.create(tokenizer.data, 64);
+    const charge = TokenBuilder.create(tokenizer.data, 64);
+    const mass = TokenBuilder.create(tokenizer.data, 64);
+
+    while (tokenizer.tokenEnd < tokenizer.length) {
+        skipWhitespace(tokenizer);
+        const c = tokenizer.data[tokenizer.position];
+        if (c === '[') break;
+        if (c === ';' || c === '*') {
+            markLine(tokenizer);
+            continue;
+        }
+
+        for (let j = 0; j < 8; ++j) {
+            skipWhitespace(tokenizer);
+            markStart(tokenizer);
+            eatValue(tokenizer);
+
+            switch (j) {
+                case 0: TokenBuilder.add(nr, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+                case 1: TokenBuilder.add(type, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+                case 2: TokenBuilder.add(resnr, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+                case 3: TokenBuilder.add(residu, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+                case 4: TokenBuilder.add(atom, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+                case 5: TokenBuilder.add(cgnr, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+                case 6: TokenBuilder.add(charge, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+                case 7: TokenBuilder.add(mass, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+            }
+        }
+        // ignore any extra columns
+        markLine(tokenizer);
+    }
+
+    return Table.ofColumns(AtomsSchema, {
+        nr: TokenColumn(nr)(Column.Schema.int),
+        type: TokenColumn(type)(Column.Schema.str),
+        resnr: TokenColumn(resnr)(Column.Schema.int),
+        residu: TokenColumn(residu)(Column.Schema.str),
+        atom: TokenColumn(atom)(Column.Schema.str),
+        cgnr: TokenColumn(cgnr)(Column.Schema.int),
+        charge: TokenColumn(charge)(Column.Schema.float),
+        mass: TokenColumn(mass)(Column.Schema.float),
+    });
+}
+
+function handleBonds(state: State) {
+    const { tokenizer } = state;
+
+    const ai = TokenBuilder.create(tokenizer.data, 64);
+    const aj = TokenBuilder.create(tokenizer.data, 64);
+
+    while (tokenizer.tokenEnd < tokenizer.length) {
+        skipWhitespace(tokenizer);
+        const c = tokenizer.data[tokenizer.position];
+        if (c === '[') break;
+        if (c === ';' || c === '*') {
+            markLine(tokenizer);
+            continue;
+        }
+
+        for (let j = 0; j < 2; ++j) {
+            skipWhitespace(tokenizer);
+            markStart(tokenizer);
+            eatValue(tokenizer);
+
+            switch (j) {
+                case 0: TokenBuilder.add(ai, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+                case 1: TokenBuilder.add(aj, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+            }
+        }
+        // ignore any extra columns
+        markLine(tokenizer);
+    }
+
+    return Table.ofColumns(BondsSchema, {
+        ai: TokenColumn(ai)(Column.Schema.int),
+        aj: TokenColumn(aj)(Column.Schema.int),
+    });
+}
+
+function handleSystem(state: State) {
+    const { tokenizer } = state;
+
+    let system: string | undefined = undefined;
+
+    while (tokenizer.tokenEnd < tokenizer.length) {
+        skipWhitespace(tokenizer);
+        const c = tokenizer.data[tokenizer.position];
+        if (c === '[') break;
+        if (c === ';' || c === '*') {
+            markLine(tokenizer);
+            continue;
+        }
+
+        if (system !== undefined) throw new Error('more than one system');
+        system = readLine(tokenizer).trim();
+    }
+
+    if (system === undefined) throw new Error('missing system');
+
+    return system;
+}
+
+function handleMolecules(state: State) {
+    const { tokenizer } = state;
+
+    const compound = TokenBuilder.create(tokenizer.data, 64);
+    const molCount = TokenBuilder.create(tokenizer.data, 64);
+
+    while (tokenizer.tokenEnd < tokenizer.length) {
+        skipWhitespace(tokenizer);
+        if (tokenizer.position >= tokenizer.length) break;
+
+        const c = tokenizer.data[tokenizer.position];
+        if (c === '[') break;
+        if (c === ';' || c === '*') {
+            markLine(tokenizer);
+            continue;
+        }
+
+        for (let j = 0; j < 2; ++j) {
+            skipWhitespace(tokenizer);
+            markStart(tokenizer);
+            eatValue(tokenizer);
+
+            switch (j) {
+                case 0: TokenBuilder.add(compound, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+                case 1: TokenBuilder.add(molCount, tokenizer.tokenStart, tokenizer.tokenEnd); break;
+            }
+        }
+        // ignore any extra columns
+        eatLine(tokenizer);
+        markStart(tokenizer);
+    }
+
+    return Table.ofColumns(MoleculesSchema, {
+        compound: TokenColumn(compound)(Column.Schema.str),
+        molCount: TokenColumn(molCount)(Column.Schema.int),
+    });
+}
+
+async function parseInternal(data: string, ctx: RuntimeContext): Promise<Result<TopFile>> {
+    const t = Tokenizer(data);
+    const state = State(t, ctx);
+
+    const result: Mutable<TopFile> = Object.create(null);
+    let prevPosition = 0;
+
+    result.compounds = {};
+    let currentCompound: Partial<Compound> = {};
+    let currentMolName = '';
+
+    function addMol() {
+        if (currentMolName && currentCompound.atoms) {
+            result.compounds[currentMolName] = currentCompound as Compound;
+            currentCompound = {};
+            currentMolName = '';
+        }
+    }
+
+    while (t.tokenEnd < t.length) {
+        if (t.position - prevPosition > 100000 && ctx.shouldUpdate) {
+            prevPosition = t.position;
+            await ctx.update({ current: t.position, max: t.length });
+        }
+
+        const line = readLine(state.tokenizer).trim();
+
+        if (!line || line[0] === '*' || line[0] === ';') {
+            continue;
+        }
+
+        if (line.startsWith('#include')) {
+            throw new Error('#include statements not allowed');
+        }
+
+        if (line.startsWith('[')) {
+            const fieldMatch = line.match(reField);
+            if (fieldMatch === null) throw new Error('expected field name');
+
+            const fieldName = fieldMatch[1];
+            if (fieldName === 'moleculetype') {
+                addMol();
+                currentMolName = handleMoleculetype(state);
+            } else if (fieldName === 'atoms') {
+                currentCompound.atoms = handleAtoms(state);
+            } else if (fieldName === 'bonds') {
+                currentCompound.bonds = handleBonds(state);
+            } else if (fieldName === 'system') {
+                result.system = handleSystem(state);
+            } else if (fieldName === 'molecules') {
+                addMol(); // add the last compound
+                result.molecules = handleMolecules(state);
+            } else {
+                while (t.tokenEnd < t.length) {
+                    if (t.data[t.position] === '[') break;
+                    markLine(t);
+                }
+            }
+        }
+    }
+
+    return Result.success(result);
+}
+
+export function parseTop(data: string) {
+    return Task.create<Result<TopFile>>('Parse TOP', async ctx => {
+        return await parseInternal(data, ctx);
+    });
+}

src/mol-io/reader/trr/parser.ts

@@ -0,0 +1,157 @@
+/**
+ * Copyright (c) 2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * Adapted from NGL.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Task } from '../../../mol-task';
+import { ReaderResult as Result } from '../result';
+
+export interface TrrFile {
+    frames: { count: number, x: Float32Array, y: Float32Array, z: Float32Array }[],
+    boxes: number[][],
+    times: number[],
+    timeOffset: number,
+    deltaTime: number
+}
+
+async function parseInternal(data: Uint8Array) {
+    // https://github.com/gromacs/gromacs/blob/master/src/gromacs/fileio/trrio.cpp
+
+    const dv = new DataView(data.buffer);
+
+    const f: TrrFile = {
+        frames: [],
+        boxes: [],
+        times: [],
+        timeOffset: 0,
+        deltaTime: 0
+    };
+    const coordinates = f.frames;
+    const boxes = f.boxes;
+    const times = f.times;
+
+    let offset = 0;
+
+    while (true) {
+        // const magicnum = dv.getInt32(offset)
+        // const i1 = dv.getFloat32(offset + 4)
+        offset += 8;
+
+        const versionSize = dv.getInt32(offset);
+        offset += 4;
+        offset += versionSize;
+
+        // const irSize = dv.getInt32(offset)
+        // const eSize = dv.getInt32(offset + 4)
+        const boxSize = dv.getInt32(offset + 8);
+        const virSize = dv.getInt32(offset + 12);
+        const presSize = dv.getInt32(offset + 16);
+        // const topSize = dv.getInt32(offset + 20)
+        // const symSize = dv.getInt32(offset + 24)
+        const coordSize = dv.getInt32(offset + 28);
+        const velocitySize = dv.getInt32(offset + 32);
+        const forceSize = dv.getInt32(offset + 36);
+        const natoms = dv.getInt32(offset + 40);
+        // const step = dv.getInt32(offset + 44)
+        // const nre = dv.getInt32(offset + 48)
+        offset += 52;
+
+        const floatSize = boxSize / 9;
+        const natoms3 = natoms * 3;
+
+        // let lambda
+        if (floatSize === 8) {
+            times.push(dv.getFloat64(offset));
+            // lambda = dv.getFloat64(offset + 8)
+        } else {
+            times.push(dv.getFloat32(offset));
+            // lambda = dv.getFloat32(offset + 4)
+        }
+        offset += 2 * floatSize;
+
+        if (boxSize) {
+            const box = new Float32Array(9);
+            if (floatSize === 8) {
+                for (let i = 0; i < 9; ++i) {
+                    box[i] = dv.getFloat64(offset) * 10;
+                    offset += 8;
+                }
+            } else {
+                for (let i = 0; i < 9; ++i) {
+                    box[i] = dv.getFloat32(offset) * 10;
+                    offset += 4;
+                }
+            }
+            boxes.push(box as unknown as number[]);
+        }
+
+        // ignore, unused
+        offset += virSize;
+
+        // ignore, unused
+        offset += presSize;
+
+        if (coordSize) {
+            const x = new Float32Array(natoms);
+            const y = new Float32Array(natoms);
+            const z = new Float32Array(natoms);
+            if (floatSize === 8) {
+                for (let i = 0; i < natoms; ++i) {
+                    x[i] = dv.getFloat64(offset) * 10;
+                    y[i] = dv.getFloat64(offset + 8) * 10;
+                    z[i] = dv.getFloat64(offset + 16) * 10;
+                    offset += 24;
+                }
+            } else {
+                const tmp = new Uint32Array(data.buffer, offset, natoms3);
+                for (let i = 0; i < natoms3; ++i) {
+                    const value = tmp[i];
+                    tmp[i] = (
+                        ((value & 0xFF) << 24) | ((value & 0xFF00) << 8) |
+                        ((value >> 8) & 0xFF00) | ((value >> 24) & 0xFF)
+                    );
+                }
+                const frameCoords = new Float32Array(data.buffer, offset, natoms3);
+                for (let i = 0; i < natoms; ++i) {
+                    x[i] = frameCoords[i * 3] * 10;
+                    y[i] = frameCoords[i * 3 + 1] * 10;
+                    z[i] = frameCoords[i * 3 + 2] * 10;
+                    offset += 12;
+                }
+            }
+            coordinates.push({ count: natoms, x, y, z });
+        }
+
+        // ignore, unused
+        offset += velocitySize;
+
+        // ignore, unused
+        offset += forceSize;
+
+        if (offset >= data.byteLength) break;
+    }
+
+    if (times.length >= 1) {
+        f.timeOffset = times[0];
+    }
+    if (times.length >= 2) {
+        f.deltaTime = times[1] - times[0];
+    }
+
+    return f;
+}
+
+export function parseTrr(data: Uint8Array) {
+    return Task.create<Result<TrrFile>>('Parse TRR', async ctx => {
+        try {
+            ctx.update({ canAbort: true, message: 'Parsing trajectory...' });
+            const file = await parseInternal(data);
+            return Result.success(file);
+        } catch (e) {
+            return Result.error('' + e);
+        }
+    });
+}

src/mol-io/writer/cif/encoder.ts

@@ -11,6 +11,7 @@ import { Tensor } from '../../../mol-math/linear-algebra';
 import { Encoder as EncoderBase } from '../encoder';
 import { ArrayEncoder, ArrayEncoding } from '../../common/binary-cif';
 import { BinaryEncodingProvider } from './encoder/binary';
+import { assertUnreachable } from '../../../mol-util/type-helpers';
 
 // TODO: support for "coordinate fields", make "coordinate precision" a parameter of the encoder
 // TODO: automatically detect "precision" of floating point arrays.
@@ -324,7 +325,7 @@ function cifFieldsFromTableSchema(schema: Table.Schema) {
         } else if (t.valueType === 'tensor') {
             fields.push(...getTensorDefinitions(k, t.space));
         } else {
-            throw new Error(`Unknown valueType ${t.valueType}`);
+            assertUnreachable(t.valueType);
         }
     }
     return fields;