2.3.8

- use sass instead of node sass

CHANGELOG.md

@@ -6,6 +6,19 @@ Note that since we don't clearly distinguish between a public and private interf
 
 ## [Unreleased]
 
+## [v2.3.8] - 2021-11-20
+
+- Fix double canvas context creation (in plugin context)
+- Fix unused vertex attribute handling (track which are used, disable the rest)
+- Workaround for VAO issue in Chrome 96 (can cause WebGL to crash on geometry updates)
+
+## [v2.3.7] - 2021-11-15
+
+- Added ``ViewerOptions.collapseRightPanel``
+- Added ``Viewer.loadTrajectory`` to support loading "composed" trajectories (e.g. from gro + xtc)
+- Fix: handle parent in Structure.remapModel
+- Add ``rounded`` and ``square`` helix profile options to Cartoon representation (in addition to the default ``elliptical``)
+
 ## [v2.3.6] - 2021-11-8
 
 - Add additional measurement controls: orientation (box, axes, ellipsoid) & plane (best fit)

package.json

@@ -1,6 +1,6 @@
 {
   "name": "molstar",
-  "version": "2.3.6",
+  "version": "2.3.8",
   "description": "A comprehensive macromolecular library.",
   "homepage": "https://github.com/molstar/molstar#readme",
   "repository": {
@@ -97,6 +97,7 @@
     "@graphql-codegen/typescript-operations": "^2.1.6",
     "@types/cors": "^2.8.12",
     "@types/gl": "^4.1.0",
+    "@types/jest": "^27.0.2",
     "@typescript-eslint/eslint-plugin": "^4.32.0",
     "@typescript-eslint/parser": "^4.32.0",
     "benchmark": "^2.1.4",
@@ -112,25 +113,23 @@
     "http-server": "^13.0.2",
     "jest": "^27.2.4",
     "mini-css-extract-plugin": "^2.3.0",
-    "node-sass": "^6.0.1",
     "path-browserify": "^1.0.1",
     "raw-loader": "^4.0.2",
-    "sass-loader": "^12.1.0",
+    "sass": "^1.43.4",
+    "sass-loader": "^12.3.0",
     "simple-git": "^2.46.0",
     "stream-browserify": "^3.0.0",
     "style-loader": "^3.3.0",
     "ts-jest": "^27.0.5",
-    "typescript": "^4.4.3",
-    "webpack": "^5.56.0",
-    "webpack-cli": "^4.8.0",
-    "webpack-version-file-plugin": "^0.4.0"
+    "typescript": "^4.5.2",
+    "webpack": "^5.64.1",
+    "webpack-cli": "^4.9.1"
   },
   "dependencies": {
     "@types/argparse": "^2.0.10",
     "@types/benchmark": "^2.1.1",
     "@types/compression": "1.7.2",
     "@types/express": "^4.17.13",
-    "@types/jest": "^27.0.2",
     "@types/node": "^16.10.2",
     "@types/node-fetch": "^2.5.12",
     "@types/react": "^17.0.27",

src/apps/viewer/embedded.html

@@ -36,7 +36,7 @@
                 emdbProvider: 'rcsb',
             });
             viewer.loadPdb('7bv2');
-            viewer.loadEmdb('EMD-30210', { detail: 6 });
+            viewer.loadEmdb('EMD-30210', { detail: 6 });            
 
             // viewer.loadAllModelsOrAssemblyFromUrl('https://cs.litemol.org/5ire/full', 'mmcif', false, { representationParams: { theme: { globalName: 'operator-name' } } })
         </script>

src/apps/viewer/index.ts

@@ -9,25 +9,28 @@ import { ANVILMembraneOrientation } from '../../extensions/anvil/behavior';
 import { CellPack } from '../../extensions/cellpack';
 import { DnatcoConfalPyramids } from '../../extensions/dnatco';
 import { G3DFormat, G3dProvider } from '../../extensions/g3d/format';
-import { Mp4Export } from '../../extensions/mp4-export';
 import { GeometryExport } from '../../extensions/geo-export';
+import { Mp4Export } from '../../extensions/mp4-export';
 import { PDBeStructureQualityReport } from '../../extensions/pdbe';
 import { RCSBAssemblySymmetry, RCSBValidationReport } from '../../extensions/rcsb';
 import { DownloadStructure, PdbDownloadProvider } from '../../mol-plugin-state/actions/structure';
 import { DownloadDensity } from '../../mol-plugin-state/actions/volume';
+import { PresetTrajectoryHierarchy } from '../../mol-plugin-state/builder/structure/hierarchy-preset';
 import { StructureRepresentationPresetProvider } from '../../mol-plugin-state/builder/structure/representation-preset';
 import { DataFormatProvider } from '../../mol-plugin-state/formats/provider';
+import { BuildInStructureFormat } from '../../mol-plugin-state/formats/structure';
 import { BuiltInTrajectoryFormat } from '../../mol-plugin-state/formats/trajectory';
 import { BuildInVolumeFormat } from '../../mol-plugin-state/formats/volume';
 import { createVolumeRepresentationParams } from '../../mol-plugin-state/helpers/volume-representation-params';
 import { PluginStateObject } from '../../mol-plugin-state/objects';
 import { StateTransforms } from '../../mol-plugin-state/transforms';
+import { TrajectoryFromModelAndCoordinates } from '../../mol-plugin-state/transforms/model';
 import { createPlugin } from '../../mol-plugin-ui';
 import { PluginUIContext } from '../../mol-plugin-ui/context';
-import { PluginLayoutControlsDisplay } from '../../mol-plugin/layout';
 import { DefaultPluginUISpec, PluginUISpec } from '../../mol-plugin-ui/spec';
 import { PluginCommands } from '../../mol-plugin/commands';
 import { PluginConfig } from '../../mol-plugin/config';
+import { PluginLayoutControlsDisplay } from '../../mol-plugin/layout';
 import { PluginSpec } from '../../mol-plugin/spec';
 import { PluginState } from '../../mol-plugin/state';
 import { StateObjectSelector } from '../../mol-state';
@@ -71,6 +74,7 @@ const DefaultViewerOptions = {
     layoutShowLog: true,
     layoutShowLeftPanel: true,
     collapseLeftPanel: false,
+    collapseRightPanel: false,
     disableAntialiasing: PluginConfig.General.DisableAntialiasing.defaultValue,
     pixelScale: PluginConfig.General.PixelScale.defaultValue,
     pickScale: PluginConfig.General.PickScale.defaultValue,
@@ -114,7 +118,7 @@ export class Viewer {
                     regionState: {
                         bottom: 'full',
                         left: o.collapseLeftPanel ? 'collapsed' : 'full',
-                        right: 'full',
+                        right: o.collapseRightPanel ? 'hidden' : 'full',
                         top: 'full',
                     }
                 },
@@ -328,6 +332,56 @@ export class Viewer {
         });
     }
 
+    /**
+     * @example
+     *  viewer.loadTrajectory({
+     *      model: { kind: 'model-url', url: 'villin.gro', format: 'gro' },
+     *      coordinates: { kind: 'coordinates-url', url: 'villin.xtc', format: 'xtc', isBinary: true },
+     *      preset: 'all-models' // or 'default'
+     *  });
+     */
+    async loadTrajectory(params: LoadTrajectoryParams) {
+        const plugin = this.plugin;
+
+        let model: StateObjectSelector, coords: StateObjectSelector;
+
+        if (params.model.kind === 'model-data' || params.model.kind === 'model-url') {
+            const data = params.model.kind === 'model-data'
+                ? await plugin.builders.data.rawData({ data: params.model.data, label: params.modelLabel })
+                : await plugin.builders.data.download({ url: params.model.url, isBinary: params.model.isBinary, label: params.modelLabel });
+
+            const trajectory = await plugin.builders.structure.parseTrajectory(data, params.model.format ?? 'mmcif');
+            model = await plugin.builders.structure.createModel(trajectory);
+        } else {
+            const data = params.model.kind === 'topology-data'
+                ? await plugin.builders.data.rawData({ data: params.model.data, label: params.modelLabel })
+                : await plugin.builders.data.download({ url: params.model.url, isBinary: params.model.isBinary, label: params.modelLabel });
+
+            const provider = plugin.dataFormats.get(params.model.format);
+            model = await provider!.parse(plugin, data);
+        }
+
+        {
+            const data = params.coordinates.kind === 'coordinates-data'
+                ? await plugin.builders.data.rawData({ data: params.coordinates.data, label: params.coordinatesLabel })
+                : await plugin.builders.data.download({ url: params.coordinates.url, isBinary: params.coordinates.isBinary, label: params.coordinatesLabel });
+
+            const provider = plugin.dataFormats.get(params.coordinates.format);
+            coords = await provider!.parse(plugin, data);
+        }
+
+        const trajectory = await plugin.build().toRoot()
+            .apply(TrajectoryFromModelAndCoordinates, {
+                modelRef: model.ref,
+                coordinatesRef: coords.ref
+            }, { dependsOn: [model.ref, coords.ref] })
+            .commit();
+
+        const preset = await plugin.builders.structure.hierarchy.applyPreset(trajectory, params.preset ?? 'default');
+
+        return { model, coords, preset };
+    }
+
     handleResize() {
         this.plugin.layout.events.updated.next(void 0);
     }
@@ -343,4 +397,16 @@ export interface VolumeIsovalueInfo {
     color: Color,
     alpha?: number,
     volumeIndex?: number
+}
+
+export interface LoadTrajectoryParams {
+    model: { kind: 'model-url', url: string, format?: BuiltInTrajectoryFormat /* mmcif */, isBinary?: boolean }
+    | { kind: 'model-data', data: string | number[] | ArrayBuffer | Uint8Array, format?: BuiltInTrajectoryFormat /* mmcif */ }
+    | { kind: 'topology-url', url: string, format: BuildInStructureFormat, isBinary?: boolean }
+    | { kind: 'topology-data', data: string | number[] | ArrayBuffer | Uint8Array, format: BuildInStructureFormat },
+    modelLabel?: string,
+    coordinates: { kind: 'coordinates-url', url: string, format: BuildInStructureFormat, isBinary?: boolean }
+    | { kind: 'coordinates-data', data: string | number[] | ArrayBuffer | Uint8Array, format: BuildInStructureFormat },
+    coordinatesLabel?: string,
+    preset?: keyof PresetTrajectoryHierarchy
 }

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

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author David Sehnal <david.sehnal@gmail.com>
@@ -40,7 +40,7 @@ const v3set = Vec3.set;
 const caAdd3 = ChunkedArray.add3;
 const caAdd = ChunkedArray.add;
 
-function addCap(offset: number, state: MeshBuilder.State, controlPoints: ArrayLike<number>, normalVectors: ArrayLike<number>, binormalVectors: ArrayLike<number>, width: number, leftHeight: number, rightHeight: number) {
+function addCap(offset: number, state: MeshBuilder.State, controlPoints: ArrayLike<number>, normalVectors: ArrayLike<number>, binormalVectors: ArrayLike<number>, width: number, leftHeight: number, rightHeight: number, flip: boolean) {
     const { vertices, normals, indices } = state;
     const vertexCount = vertices.elementCount;
 
@@ -74,11 +74,19 @@ function addCap(offset: number, state: MeshBuilder.State, controlPoints: ArrayLi
         v3copy(verticalVector, verticalLeftVector);
     }
 
-    for (let i = 0; i < 4; ++i) {
-        caAdd3(normals, normalVector[0], normalVector[1], normalVector[2]);
+    if (flip) {
+        for (let i = 0; i < 4; ++i) {
+            caAdd3(normals, -normalVector[0], -normalVector[1], -normalVector[2]);
+        }
+        caAdd3(indices, vertexCount, vertexCount + 1, vertexCount + 2);
+        caAdd3(indices, vertexCount + 2, vertexCount + 3, vertexCount);
+    } else {
+        for (let i = 0; i < 4; ++i) {
+            caAdd3(normals, normalVector[0], normalVector[1], normalVector[2]);
+        }
+        caAdd3(indices, vertexCount + 2, vertexCount + 1, vertexCount);
+        caAdd3(indices, vertexCount, vertexCount + 3, vertexCount + 2);
     }
-    caAdd3(indices, vertexCount + 2, vertexCount + 1, vertexCount);
-    caAdd3(indices, vertexCount, vertexCount + 3, vertexCount + 2);
 }
 
 /** set arrowHeight = 0 for no arrow */
@@ -193,19 +201,18 @@ export function addSheet(state: MeshBuilder.State, controlPoints: ArrayLike<numb
         const width = widthValues[0];
         const height = heightValues[0];
         const h = arrowHeight === 0 ? height : arrowHeight;
-        addCap(0, state, controlPoints, normalVectors, binormalVectors, width, h, h);
+        addCap(0, state, controlPoints, normalVectors, binormalVectors, width, h, h, false);
     } else if (arrowHeight > 0) {
         const width = widthValues[0];
         const height = heightValues[0];
-        addCap(0, state, controlPoints, normalVectors, binormalVectors, width, arrowHeight, -height);
-        addCap(0, state, controlPoints, normalVectors, binormalVectors, width, -arrowHeight, height);
+        addCap(0, state, controlPoints, normalVectors, binormalVectors, width, arrowHeight, -height, false);
+        addCap(0, state, controlPoints, normalVectors, binormalVectors, width, -arrowHeight, height, false);
     }
 
     if (endCap && arrowHeight === 0) {
         const width = widthValues[linearSegments];
         const height = heightValues[linearSegments];
-        // use negative height to flip the direction the cap's triangles are facing
-        addCap(linearSegments * 3, state, controlPoints, normalVectors, binormalVectors, width, -height, -height);
+        addCap(linearSegments * 3, state, controlPoints, normalVectors, binormalVectors, width, height, height, true);
     }
 
     const addedVertexCount = (linearSegments + 1) * 8 +

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

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author David Sehnal <david.sehnal@gmail.com>
@@ -30,9 +30,10 @@ function add3AndScale2(out: Vec3, a: Vec3, b: Vec3, c: Vec3, sa: number, sb: num
 // avoiding namespace lookup improved performance in Chrome (Aug 2020)
 const v3fromArray = Vec3.fromArray;
 const v3normalize = Vec3.normalize;
-const v3negate = Vec3.negate;
-const v3copy = Vec3.copy;
+const v3scaleAndAdd = Vec3.scaleAndAdd;
 const v3cross = Vec3.cross;
+const v3dot = Vec3.dot;
+const v3unitX = Vec3.unitX;
 const caAdd3 = ChunkedArray.add3;
 
 const CosSinCache = new Map<number, { cos: number[], sin: number[] }>();
@@ -50,13 +51,16 @@ function getCosSin(radialSegments: number) {
     return CosSinCache.get(radialSegments)!;
 }
 
-export function addTube(state: MeshBuilder.State, controlPoints: ArrayLike<number>, normalVectors: ArrayLike<number>, binormalVectors: ArrayLike<number>, linearSegments: number, radialSegments: number, widthValues: ArrayLike<number>, heightValues: ArrayLike<number>, startCap: boolean, endCap: boolean) {
+export function addTube(state: MeshBuilder.State, controlPoints: ArrayLike<number>, normalVectors: ArrayLike<number>, binormalVectors: ArrayLike<number>, linearSegments: number, radialSegments: number, widthValues: ArrayLike<number>, heightValues: ArrayLike<number>, startCap: boolean, endCap: boolean, crossSection: 'elliptical' | 'rounded') {
     const { currentGroup, vertices, normals, indices, groups } = state;
 
     let vertexCount = vertices.elementCount;
 
     const { cos, sin } = getCosSin(radialSegments);
 
+    const q1 = radialSegments / 4;
+    const q3 = q1 * 3;
+
     for (let i = 0; i <= linearSegments; ++i) {
         const i3 = i * 3;
         v3fromArray(u, normalVectors, i3);
@@ -65,14 +69,18 @@ export function addTube(state: MeshBuilder.State, controlPoints: ArrayLike<numbe
 
         const width = widthValues[i];
         const height = heightValues[i];
+        const rounded = crossSection === 'rounded' && height > width;
 
         for (let j = 0; j < radialSegments; ++j) {
-            add3AndScale2(surfacePoint, u, v, controlPoint, height * cos[j], width * sin[j]);
-            if (radialSegments === 2) {
-                v3copy(normalVector, v);
-                v3normalize(normalVector, normalVector);
-                if (j !== 0 || i % 2 === 0) v3negate(normalVector, normalVector);
+            if (rounded) {
+                add3AndScale2(surfacePoint, u, v, controlPoint, width * cos[j], width * sin[j]);
+                const h = v3dot(v, v3unitX) < 0
+                    ? (j < q1 || j >= q3) ? height - width : -height + width
+                    : (j >= q1 && j < q3) ? -height + width : height - width;
+                v3scaleAndAdd(surfacePoint, surfacePoint, u, h);
+                add2AndScale2(normalVector, u, v, cos[j], sin[j]);
             } else {
+                add3AndScale2(surfacePoint, u, v, controlPoint, height * cos[j], width * sin[j]);
                 add2AndScale2(normalVector, u, v, width * cos[j], height * sin[j]);
             }
             v3normalize(normalVector, normalVector);
@@ -82,19 +90,37 @@ export function addTube(state: MeshBuilder.State, controlPoints: ArrayLike<numbe
         }
     }
 
+    const radialSegmentsHalf = Math.round(radialSegments / 2);
+
     for (let i = 0; i < linearSegments; ++i) {
-        for (let j = 0; j < radialSegments; ++j) {
+        // the triangles are arranged such that opposing triangles of the sheet align
+        // which prevents triangle intersection within tight curves
+        for (let j = 0; j < radialSegmentsHalf; ++j) {
             caAdd3(
                 indices,
-                vertexCount + i * radialSegments + (j + 1) % radialSegments,
-                vertexCount + (i + 1) * radialSegments + (j + 1) % radialSegments,
-                vertexCount + i * radialSegments + j
+                vertexCount + i * radialSegments + (j + 1) % radialSegments, // a
+                vertexCount + (i + 1) * radialSegments + (j + 1) % radialSegments, // c
+                vertexCount + i * radialSegments + j // b
             );
             caAdd3(
                 indices,
-                vertexCount + (i + 1) * radialSegments + (j + 1) % radialSegments,
-                vertexCount + (i + 1) * radialSegments + j,
-                vertexCount + i * radialSegments + j
+                vertexCount + (i + 1) * radialSegments + (j + 1) % radialSegments, // c
+                vertexCount + (i + 1) * radialSegments + j, // d
+                vertexCount + i * radialSegments + j // b
+            );
+        }
+        for (let j = radialSegmentsHalf; j < radialSegments; ++j) {
+            caAdd3(
+                indices,
+                vertexCount + i * radialSegments + (j + 1) % radialSegments, // a
+                vertexCount + (i + 1) * radialSegments + j, // d
+                vertexCount + i * radialSegments + j // b
+            );
+            caAdd3(
+                indices,
+                vertexCount + (i + 1) * radialSegments + (j + 1) % radialSegments, // c
+                vertexCount + (i + 1) * radialSegments + j, // d
+                vertexCount + i * radialSegments + (j + 1) % radialSegments, // a
             );
         }
     }
@@ -111,11 +137,18 @@ export function addTube(state: MeshBuilder.State, controlPoints: ArrayLike<numbe
         caAdd3(normals, normalVector[0], normalVector[1], normalVector[2]);
 
         const width = widthValues[0];
-        const height = heightValues[0];
+        let height = heightValues[0];
+        const rounded = crossSection === 'rounded' && height > width;
+        if (rounded) height -= width;
 
         vertexCount = vertices.elementCount;
         for (let i = 0; i < radialSegments; ++i) {
-            add3AndScale2(surfacePoint, u, v, controlPoint, height * cos[i], width * sin[i]);
+            if (rounded) {
+                add3AndScale2(surfacePoint, u, v, controlPoint, width * cos[i], width * sin[i]);
+                v3scaleAndAdd(surfacePoint, surfacePoint, u, (i < q1 || i >= q3) ? height : -height);
+            } else {
+                add3AndScale2(surfacePoint, u, v, controlPoint, height * cos[i], width * sin[i]);
+            }
 
             caAdd3(vertices, surfacePoint[0], surfacePoint[1], surfacePoint[2]);
             caAdd3(normals, normalVector[0], normalVector[1], normalVector[2]);
@@ -141,11 +174,18 @@ export function addTube(state: MeshBuilder.State, controlPoints: ArrayLike<numbe
         caAdd3(normals, normalVector[0], normalVector[1], normalVector[2]);
 
         const width = widthValues[linearSegments];
-        const height = heightValues[linearSegments];
+        let height = heightValues[linearSegments];
+        const rounded = crossSection === 'rounded' && height > width;
+        if (rounded) height -= width;
 
         vertexCount = vertices.elementCount;
         for (let i = 0; i < radialSegments; ++i) {
-            add3AndScale2(surfacePoint, u, v, controlPoint, height * cos[i], width * sin[i]);
+            if (rounded) {
+                add3AndScale2(surfacePoint, u, v, controlPoint, width * cos[i], width * sin[i]);
+                v3scaleAndAdd(surfacePoint, surfacePoint, u, (i < q1 || i >= q3) ? height : -height);
+            } else {
+                add3AndScale2(surfacePoint, u, v, controlPoint, height * cos[i], width * sin[i]);
+            }
 
             caAdd3(vertices, surfacePoint[0], surfacePoint[1], surfacePoint[2]);
             caAdd3(normals, normalVector[0], normalVector[1], normalVector[2]);

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

@@ -245,7 +245,7 @@ export namespace Text {
             ...BaseGeometry.createValues(props, counts),
             uSizeFactor: ValueCell.create(props.sizeFactor),
 
-            uBorderWidth: ValueCell.create(clamp(props.borderWidth / 2, 0, 0.5)),
+            uBorderWidth: ValueCell.create(clamp(props.borderWidth, 0, 0.5)),
             uBorderColor: ValueCell.create(Color.toArrayNormalized(props.borderColor, Vec3.zero(), 0)),
             uOffsetX: ValueCell.create(props.offsetX),
             uOffsetY: ValueCell.create(props.offsetY),

src/mol-gl/renderable/util.ts

@@ -91,7 +91,7 @@ export function printImageData(imageData: ImageData, options: Partial<PrintImage
     }
 
     canvas.toBlob(imgBlob => {
-        const objectURL = URL.createObjectURL(imgBlob);
+        const objectURL = URL.createObjectURL(imgBlob!);
         const existingImg = document.getElementById(o.id) as HTMLImageElement;
         const img = existingImg || document.createElement('img');
         img.id = o.id;

src/mol-gl/webgl/buffer.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -11,6 +11,7 @@ import { idFactory } from '../../mol-util/id-factory';
 import { ValueOf } from '../../mol-util/type-helpers';
 import { GLRenderingContext } from './compat';
 import { WebGLExtensions } from './extensions';
+import { WebGLState } from './state';
 
 const getNextBufferId = idFactory();
 
@@ -192,7 +193,7 @@ export interface AttributeBuffer extends Buffer {
     bind: (location: number) => void
 }
 
-export function createAttributeBuffer<T extends ArrayType, S extends AttributeItemSize>(gl: GLRenderingContext, extensions: WebGLExtensions, array: T, itemSize: S, divisor: number, usageHint: UsageHint = 'dynamic'): AttributeBuffer {
+export function createAttributeBuffer<T extends ArrayType, S extends AttributeItemSize>(gl: GLRenderingContext, state: WebGLState, extensions: WebGLExtensions, array: T, itemSize: S, divisor: number, usageHint: UsageHint = 'dynamic'): AttributeBuffer {
     const { instancedArrays } = extensions;
 
     const buffer = createBuffer(gl, array, usageHint, 'attribute');
@@ -204,12 +205,12 @@ export function createAttributeBuffer<T extends ArrayType, S extends AttributeIt
             gl.bindBuffer(_bufferType, buffer.getBuffer());
             if (itemSize === 16) {
                 for (let i = 0; i < 4; ++i) {
-                    gl.enableVertexAttribArray(location + i);
+                    state.enableVertexAttrib(location + i);
                     gl.vertexAttribPointer(location + i, 4, _dataType, false, 4 * 4 * _bpe, i * 4 * _bpe);
                     instancedArrays.vertexAttribDivisor(location + i, divisor);
                 }
             } else {
-                gl.enableVertexAttribArray(location);
+                state.enableVertexAttrib(location);
                 gl.vertexAttribPointer(location, itemSize, _dataType, false, 0, 0);
                 instancedArrays.vertexAttribDivisor(location, divisor);
             }

src/mol-gl/webgl/program.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -39,12 +39,12 @@ function getLocations(gl: GLRenderingContext, program: WebGLProgram, schema: Ren
         if (spec.type === 'attribute') {
             const loc = gl.getAttribLocation(program, k);
             // unused attributes will result in a `-1` location which is usually fine
-            // if (loc === -1) console.info(`Could not get attribute location for '${k}'`)
+            // if (loc === -1) console.info(`Could not get attribute location for '${k}'`);
             locations[k] = loc;
         } else if (spec.type === 'uniform' || 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 '${k}'`)
+            // if (loc === null) console.info(`Could not get uniform location for '${k}'`);
             locations[k] = loc as number;
         }
     });
@@ -192,11 +192,13 @@ export function createProgram(gl: GLRenderingContext, state: WebGLState, extensi
             }
         },
         bindAttributes: (attributeBuffers: AttributeBuffers) => {
+            state.clearVertexAttribsState();
             for (let i = 0, il = attributeBuffers.length; i < il; ++i) {
                 const [k, buffer] = attributeBuffers[i];
                 const l = locations[k];
                 if (l !== -1) buffer.bind(l);
             }
+            state.disableUnusedVertexAttribs();
         },
         bindTextures: (textures: Textures, startingTargetUnit: number) => {
             for (let i = 0, il = textures.length; i < il; ++i) {

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

@@ -67,15 +67,9 @@ function createProgramVariant(ctx: WebGLContext, variant: string, defineValues:
 
 //
 
-type ProgramVariants = { [k: string]: Program }
-type VertexArrayVariants = { [k: string]: VertexArray | null }
+type ProgramVariants = Record<string, Program>
+type VertexArrayVariants = Record<string, VertexArray | null>
 
-interface ValueChanges {
-    attributes: boolean
-    defines: boolean
-    elements: boolean
-    textures: boolean
-}
 function createValueChanges() {
     return {
         attributes: false,
@@ -84,6 +78,8 @@ function createValueChanges() {
         textures: false,
     };
 }
+type ValueChanges = ReturnType<typeof createValueChanges>
+
 function resetValueChanges(valueChanges: ValueChanges) {
     valueChanges.attributes = false;
     valueChanges.defines = false;
@@ -294,7 +290,11 @@ export function createRenderItem<T extends string>(ctx: WebGLContext, drawMode:
             }
 
             if (elementsBuffer && values.elements.ref.version !== versions.elements) {
-                if (elementsBuffer.length >= values.elements.ref.value.length) {
+                if (elementsBuffer.length >= values.elements.ref.value.length &&
+                    // whenever a VAO update will be triggered, also recreate elements
+                    // workaround for https://bugs.chromium.org/p/chromium/issues/detail?id=1272238
+                    !(valueChanges.attributes || valueChanges.defines)
+                ) {
                     // console.log('elements array large enough to update', values.elements.ref.id, values.elements.ref.version);
                     elementsBuffer.updateSubData(values.elements.ref.value, 0, elementsBuffer.length);
                 } else {

src/mol-gl/webgl/resources.ts

@@ -114,7 +114,7 @@ export function createResources(gl: GLRenderingContext, state: WebGLState, stats
 
     return {
         attribute: (array: ArrayType, itemSize: AttributeItemSize, divisor: number, usageHint?: UsageHint) => {
-            return wrap('attribute', createAttributeBuffer(gl, extensions, array, itemSize, divisor, usageHint));
+            return wrap('attribute', createAttributeBuffer(gl, state, extensions, array, itemSize, divisor, usageHint));
         },
         elements: (array: ElementsType, usageHint?: UsageHint) => {
             return wrap('elements', createElementsBuffer(gl, array, usageHint));

src/mol-gl/webgl/state.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -59,11 +59,15 @@ export type WebGLState = {
     /** 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
 
+    enableVertexAttrib: (index: number) => void
+    clearVertexAttribsState: () => void
+    disableUnusedVertexAttribs: () => void
+
     reset: () => void
 }
 
 export function createState(gl: GLRenderingContext): WebGLState {
-    let enabledCapabilities: { [k: number]: boolean } = {};
+    let enabledCapabilities: Record<number, boolean> = {};
 
     let currentFrontFace = gl.getParameter(gl.FRONT_FACE);
     let currentCullFace = gl.getParameter(gl.CULL_FACE_MODE);
@@ -79,6 +83,16 @@ export function createState(gl: GLRenderingContext): WebGLState {
     let currentBlendEqRGB = gl.getParameter(gl.BLEND_EQUATION_RGB);
     let currentBlendEqAlpha = gl.getParameter(gl.BLEND_EQUATION_ALPHA);
 
+    let maxVertexAttribs = gl.getParameter(gl.MAX_VERTEX_ATTRIBS);
+    const vertexAttribsState: number[] = [];
+
+    const clearVertexAttribsState = () => {
+        for (let i = 0; i < maxVertexAttribs; ++i) {
+            vertexAttribsState[i] = 0;
+        }
+    };
+    clearVertexAttribsState();
+
     return {
         currentProgramId: -1,
         currentMaterialId: -1,
@@ -168,6 +182,17 @@ export function createState(gl: GLRenderingContext): WebGLState {
             }
         },
 
+        enableVertexAttrib: (index: number) => {
+            gl.enableVertexAttribArray(index);
+            vertexAttribsState[index] = 1;
+        },
+        clearVertexAttribsState,
+        disableUnusedVertexAttribs: () => {
+            for (let i = 0; i < maxVertexAttribs; ++i) {
+                if (vertexAttribsState[i] === 0) gl.disableVertexAttribArray(i);
+            }
+        },
+
         reset: () => {
             enabledCapabilities = {};
 
@@ -184,6 +209,12 @@ export function createState(gl: GLRenderingContext): WebGLState {
 
             currentBlendEqRGB = gl.getParameter(gl.BLEND_EQUATION_RGB);
             currentBlendEqAlpha = gl.getParameter(gl.BLEND_EQUATION_ALPHA);
+
+            maxVertexAttribs = gl.getParameter(gl.MAX_VERTEX_ATTRIBS);
+            vertexAttribsState.length = 0;
+            for (let i = 0; i < maxVertexAttribs; ++i) {
+                vertexAttribsState[i] = 0;
+            }
         }
     };
 }

src/mol-model/structure/structure/structure.ts

@@ -355,8 +355,8 @@ class Structure {
         return this.models.indexOf(m);
     }
 
-    remapModel(m: Model) {
-        const { dynamicBonds, interUnitBonds } = this.state;
+    remapModel(m: Model): Structure {
+        const { dynamicBonds, interUnitBonds, parent } = this.state;
         const units: Unit[] = [];
         for (const ug of this.unitSymmetryGroups) {
             const unit = ug.units[0].remapModel(m, dynamicBonds);
@@ -367,6 +367,7 @@ class Structure {
             }
         }
         return Structure.create(units, {
+            parent: parent?.remapModel(m),
             label: this.label,
             interUnitBonds: dynamicBonds ? undefined : interUnitBonds,
             dynamicBonds

src/mol-plugin-state/manager/structure/measurement.ts

@@ -308,8 +308,9 @@ class StructureMeasurementManager extends StatefulPluginComponent<StructureMeasu
                 .apply(StateTransforms.Representation.StructureSelectionsLabel3D, {
                     textColor: Color.fromRgb(255, 255, 255),
                     borderColor: Color.fromRgb(0, 0, 0),
-                    borderWidth: 0.5,
                     textSize: 0.33,
+                    borderWidth: 0.3,
+                    offsetZ: 0.75,
                     customText: `${order++}`
                 }, { tags: MeasurementOrderLabelTag });
         }

src/mol-plugin-ui/skin/base/components/controls.scss

@@ -1,3 +1,5 @@
+@use "sass:math";
+
 .msp-control-row {
     position: relative;
     height: $row-height;
@@ -184,7 +186,7 @@
         z-index: 100000;
         background: $default-background;
         border-top: 1px solid $default-background;
-        padding-bottom: $control-spacing / 2;
+        padding-bottom: math.div($control-spacing, 2);
         width: 100%;
 
         // input[type=text] {
@@ -195,8 +197,8 @@
 
 .msp-toggle-color-picker-above {
     .msp-color-picker {
-        top: -2 * 32px - 16px - $control-spacing / 2;
-        height: 2 * 32px + 16px + $control-spacing / 2;
+        top: -2 * 32px - 16px - math.div($control-spacing, 2);
+        height: 2 * 32px + 16px + math.div($control-spacing, 2);
     }
 }
 
@@ -208,10 +210,6 @@
 }
 
 .msp-control-offset {
-    // border-left-width: $control-spacing / 2;
-    // border-left-style: solid;
-    // border-left-color: color-increase-contrast($default-background, 10%);
-    // padding-left: 1px;
     padding-left: $control-spacing;
 }
 
@@ -228,7 +226,7 @@
 // }
 
 .msp-control-group-wrapper {
-    //border-left-width: $control-spacing / 2;
+    //border-left-width: math.div($control-spacing, 2);
     //border-left-style: solid;
     //border-left-color: color-increase-contrast($default-background, 10%);
 
@@ -240,10 +238,10 @@
 .msp-control-group-header {
     background: $default-background;
     > button, div {
-        padding-left: 4px; // $control-spacing / 2 !important;
+        padding-left: 4px; // math.div($control-spacing, 2) !important;
         text-align: left;
-        height: 24px !important; // 2 * $row-height / 3 !important;
-        line-height: 24px !important; // 2 * $row-height / 3 !important;
+        height: 24px !important;
+        line-height: 24px !important;
         font-size: 85% !important;
         background: $default-background !important;
         color: color-lower-contrast($font-color, 15%);
@@ -253,8 +251,8 @@
         line-height: 24px !important;
     }
     > span {
-        padding-left: $control-spacing / 2;
-        line-height: 2 * $row-height / 3;
+        padding-left: math.div($control-spacing, 2);
+        line-height: math.div(2 * $row-height, 3);
         font-size: 70%;
         background: $default-background;
         color: color-lower-contrast($font-color, 15%);
@@ -267,7 +265,7 @@
 
 .msp-control-group-footer {
     background: color-increase-contrast($default-background, 5%);
-    height: $control-spacing / 2;
+    height: math.div($control-spacing, 2);
     font-size: 1px;
     margin-top: 1px;
 }
@@ -339,7 +337,7 @@
     margin-top: 1px;
 
     > div {
-        padding: ($control-spacing / 2) $control-spacing;
+        padding: (math.div($control-spacing, 2)) $control-spacing;
         text-align: left;
         color: color-lower-contrast($font-color, 15%);
     }
@@ -359,7 +357,7 @@
         height: $control-spacing * 3;
 
         > span {
-            padding: $control-spacing / 2;
+            padding: math.div($control-spacing, 2);
             color: white;
             font-weight: bold;
             background-color: rgba(0, 0, 0, 0.2);
@@ -370,7 +368,7 @@
 .msp-table-legend {
     > div {
         // min-width: 60px;
-        margin-right: $control-spacing / 2;
+        margin-right: math.div($control-spacing, 2);
         display: inline-flex;
 
         .msp-table-legend-color {
@@ -379,7 +377,7 @@
         }
 
         .msp-table-legend-text {
-            margin: 0 ($control-spacing / 2);
+            margin: 0 (math.div($control-spacing, 2));
         }
     }
 }

src/mol-plugin-ui/skin/base/components/toast.scss

@@ -1,4 +1,6 @@
 
+@use "sass:math";
+
 .msp-toast-container {
     position: relative;
     // bottom: $control-spacing;    
@@ -75,7 +77,7 @@
                 bottom: 0;
                 width: 100%;
                 text-align: right;
-                padding-right: $control-spacing / 2;
+                padding-right: math.div($control-spacing, 2);
             }            
         }
     }

src/mol-plugin/context.ts

@@ -199,8 +199,7 @@ export class PluginContext {
                 const pickPadding = this.config.get(PluginConfig.General.PickPadding) ?? 1;
                 const enableWboit = this.config.get(PluginConfig.General.EnableWboit) || false;
                 const preferWebGl1 = this.config.get(PluginConfig.General.PreferWebGl1) || false;
-                (this.canvas3dContext as Canvas3DContext) = Canvas3DContext.fromCanvas(canvas, { antialias, preserveDrawingBuffer, pixelScale, pickScale, enableWboit, preferWebGl1 });
-                (this.canvas3dContext as Canvas3DContext) = Canvas3DContext.fromCanvas(canvas, { antialias, preserveDrawingBuffer, pixelScale, pickScale, pickPadding, enableWboit });
+                (this.canvas3dContext as Canvas3DContext) = Canvas3DContext.fromCanvas(canvas, { antialias, preserveDrawingBuffer, pixelScale, pickScale, pickPadding, enableWboit, preferWebGl1 });
             }
             (this.canvas3d as Canvas3D) = Canvas3D.create(this.canvas3dContext!);
             this.canvas3dInit.next(true);

src/mol-repr/structure/visual/polymer-trace-mesh.ts

@@ -27,8 +27,9 @@ import { StructureGroup } from './util/common';
 export const PolymerTraceMeshParams = {
     sizeFactor: PD.Numeric(0.2, { min: 0, max: 10, step: 0.01 }),
     aspectRatio: PD.Numeric(5, { min: 0.1, max: 10, step: 0.1 }),
-    arrowFactor: PD.Numeric(1.5, { min: 0, max: 3, step: 0.1 }),
-    tubularHelices: PD.Boolean(false),
+    arrowFactor: PD.Numeric(1.5, { min: 0, max: 3, step: 0.1 }, { description: 'Size factor for sheet arrows' }),
+    tubularHelices: PD.Boolean(false, { description: 'Draw alpha helices as tubes' }),
+    helixProfile: PD.Select('elliptical', PD.arrayToOptions(['elliptical', 'rounded', 'square'] as const), { description: 'Protein and nucleic helix trace profile' }),
     detail: PD.Numeric(0, { min: 0, max: 3, step: 1 }, BaseGeometry.CustomQualityParamInfo),
     linearSegments: PD.Numeric(8, { min: 1, max: 48, step: 1 }, BaseGeometry.CustomQualityParamInfo),
     radialSegments: PD.Numeric(16, { min: 2, max: 56, step: 2 }, BaseGeometry.CustomQualityParamInfo)
@@ -42,7 +43,7 @@ function createPolymerTraceMesh(ctx: VisualContext, unit: Unit, structure: Struc
     const polymerElementCount = unit.polymerElements.length;
 
     if (!polymerElementCount) return Mesh.createEmpty(mesh);
-    const { sizeFactor, detail, linearSegments, radialSegments, aspectRatio, arrowFactor, tubularHelices } = props;
+    const { sizeFactor, detail, linearSegments, radialSegments, aspectRatio, arrowFactor, tubularHelices, helixProfile } = props;
 
     const vertexCount = linearSegments * radialSegments * polymerElementCount + (radialSegments + 1) * polymerElementCount * 2;
     const builderState = MeshBuilder.createState(vertexCount, vertexCount / 10, mesh);
@@ -131,9 +132,6 @@ function createPolymerTraceMesh(ctx: VisualContext, unit: Unit, structure: Struc
                 h0 = w0 * aspectRatio;
                 h1 = w1 * aspectRatio;
                 h2 = w2 * aspectRatio;
-                [w0, h0] = [h0, w0];
-                [w1, h1] = [h1, w1];
-                [w2, h2] = [h2, w2];
             } else {
                 h0 = w0;
                 h1 = w1;
@@ -142,18 +140,26 @@ function createPolymerTraceMesh(ctx: VisualContext, unit: Unit, structure: Struc
 
             interpolateSizes(state, w0, w1, w2, h0, h1, h2, shift);
 
+            const [normals, binormals] = isNucleicType && !v.isCoarseBackbone ? [binormalVectors, normalVectors] : [normalVectors, binormalVectors];
+            if (isNucleicType && !v.isCoarseBackbone) {
+                // TODO: find a cleaner way to swap normal and binormal for nucleic types
+                for (let i = 0, il = normals.length; i < il; i++) normals[i] *= -1;
+            }
+
             if (radialSegments === 2) {
                 if (isNucleicType && !v.isCoarseBackbone) {
-                    // TODO find a cleaner way to swap normal and binormal for nucleic types
-                    for (let i = 0, il = binormalVectors.length; i < il; i++) binormalVectors[i] *= -1;
-                    addRibbon(builderState, curvePoints, binormalVectors, normalVectors, segmentCount, heightValues, widthValues, 0);
+                    addRibbon(builderState, curvePoints, normals, binormals, segmentCount, heightValues, widthValues, 0);
                 } else {
-                    addRibbon(builderState, curvePoints, normalVectors, binormalVectors, segmentCount, widthValues, heightValues, 0);
+                    addRibbon(builderState, curvePoints, normals, binormals, segmentCount, widthValues, heightValues, 0);
                 }
             } else if (radialSegments === 4) {
-                addSheet(builderState, curvePoints, normalVectors, binormalVectors, segmentCount, widthValues, heightValues, 0, startCap, endCap);
+                addSheet(builderState, curvePoints, normals, binormals, segmentCount, widthValues, heightValues, 0, startCap, endCap);
+            } else if (h1 === w1) {
+                addTube(builderState, curvePoints, normals, binormals, segmentCount, radialSegments, widthValues, heightValues, startCap, endCap, 'elliptical');
+            } else if (helixProfile === 'square') {
+                addSheet(builderState, curvePoints, normals, binormals, segmentCount, widthValues, heightValues, 0, startCap, endCap);
             } else {
-                addTube(builderState, curvePoints, normalVectors, binormalVectors, segmentCount, radialSegments, widthValues, heightValues, startCap, endCap);
+                addTube(builderState, curvePoints, normals, binormals, segmentCount, radialSegments, widthValues, heightValues, startCap, endCap, helixProfile);
             }
         }
 
@@ -189,7 +195,8 @@ export function PolymerTraceVisual(materialId: number): UnitsVisual<PolymerTrace
                 newProps.linearSegments !== currentProps.linearSegments ||
                 newProps.radialSegments !== currentProps.radialSegments ||
                 newProps.aspectRatio !== currentProps.aspectRatio ||
-                newProps.arrowFactor !== currentProps.arrowFactor
+                newProps.arrowFactor !== currentProps.arrowFactor ||
+                newProps.helixProfile !== currentProps.helixProfile
             );
 
             const secondaryStructureHash = SecondaryStructureProvider.get(newStructureGroup.structure).version;

src/mol-repr/structure/visual/polymer-tube-mesh.ts

@@ -93,7 +93,7 @@ function createPolymerTubeMesh(ctx: VisualContext, unit: Unit, structure: Struct
         } else if (radialSegments === 4) {
             addSheet(builderState, curvePoints, normalVectors, binormalVectors, segmentCount, widthValues, heightValues, 0, startCap, endCap);
         } else {
-            addTube(builderState, curvePoints, normalVectors, binormalVectors, segmentCount, radialSegments, widthValues, heightValues, startCap, endCap);
+            addTube(builderState, curvePoints, normalVectors, binormalVectors, segmentCount, radialSegments, widthValues, heightValues, startCap, endCap, 'elliptical');
         }
 
         ++i;

src/mol-util/download.ts

@@ -61,7 +61,7 @@ export function download(data: Blob | string, downloadName = 'download') {
                 open(data);
             }
         } else {
-            const url = URL.createObjectURL(data);
+            const url = URL.createObjectURL(typeof data === 'string' ? new Blob([data]) : data);
             location.href = url;
             setTimeout(() => URL.revokeObjectURL(url), 4E4); // 40s
         }

webpack.config.common.js

@@ -1,8 +1,17 @@
 const path = require('path');
+const fs = require('fs');
 const webpack = require('webpack');
 const ExtraWatchWebpackPlugin = require('extra-watch-webpack-plugin');
 const MiniCssExtractPlugin = require('mini-css-extract-plugin');
-const VersionFile = require('webpack-version-file-plugin');
+const VERSION = require('./package.json').version;
+
+class VersionFilePlugin {
+    apply() {
+        fs.writeFileSync(
+            path.resolve(__dirname, 'lib/mol-plugin/version.js'),
+            `export var PLUGIN_VERSION = '${VERSION}';\nexport var PLUGIN_VERSION_DATE = new Date(typeof __MOLSTAR_DEBUG_TIMESTAMP__ !== 'undefined' ? __MOLSTAR_DEBUG_TIMESTAMP__ : ${new Date().valueOf()});`);
+    }
+}
 
 const sharedConfig = {
     module: {
@@ -36,12 +45,7 @@ const sharedConfig = {
             '__MOLSTAR_DEBUG_TIMESTAMP__': webpack.DefinePlugin.runtimeValue(() => `${new Date().valueOf()}`, true)
         }),
         new MiniCssExtractPlugin({ filename: 'molstar.css' }),
-        new VersionFile({
-            extras: { timestamp: `${new Date().valueOf()}` },
-            packageFile: path.resolve(__dirname, 'package.json'),
-            templateString: `export var PLUGIN_VERSION = '<%= package.version %>';\nexport var PLUGIN_VERSION_DATE = new Date(typeof __MOLSTAR_DEBUG_TIMESTAMP__ !== 'undefined' ? __MOLSTAR_DEBUG_TIMESTAMP__ : <%= extras.timestamp %>);`,
-            outputFile: path.resolve(__dirname, 'lib/mol-plugin/version.js')
-        })
+        new VersionFilePlugin(),
     ],
     resolve: {
         modules: [