3.10.2

Support glycam names

CHANGELOG.md

@@ -6,6 +6,26 @@ Note that since we don't clearly distinguish between a public and private interf
 
 ## [Unreleased]
 
+## [v3.10.2] - 2022-06-26
+
+- Fix superfluous shader varying
+- Improve use of gl_VertexID when possible
+
+## [v3.10.1] - 2022-06-26
+
+- Fix groupCount when updating TextureMesh-based visuals
+
+## [v3.10.0] - 2022-06-24
+
+- Add support for Glycam saccharide names
+- Add ``PluginConfig.Viewport.ShowTrajectoryControls`` config option
+
+## [v3.9.1] - 2022-06-19
+
+- Fix missing ``super.componentWillUnmount()`` calls (@simeonborko)
+- Fix missing ``uGroupCount`` update for visuals
+- Fix missing aromatic bond display
+
 ## [v3.9.0] - 2022-05-30
 
 - Improve picking by using drawbuffers (when available) to reduce number of drawcalls

package.json

@@ -1,6 +1,6 @@
 {
   "name": "molstar",
-  "version": "3.9.0",
+  "version": "3.10.2",
   "description": "A comprehensive macromolecular library.",
   "homepage": "https://github.com/molstar/molstar#readme",
   "repository": {
@@ -94,51 +94,51 @@
     "@graphql-codegen/add": "^3.1.1",
     "@graphql-codegen/cli": "^2.6.2",
     "@graphql-codegen/time": "^3.1.1",
-    "@graphql-codegen/typescript": "^2.4.11",
+    "@graphql-codegen/typescript": "^2.5.1",
     "@graphql-codegen/typescript-graphql-files-modules": "^2.1.1",
-    "@graphql-codegen/typescript-graphql-request": "^4.4.8",
-    "@graphql-codegen/typescript-operations": "^2.4.0",
+    "@graphql-codegen/typescript-graphql-request": "^4.4.10",
+    "@graphql-codegen/typescript-operations": "^2.4.2",
     "@types/cors": "^2.8.12",
     "@types/gl": "^4.1.0",
-    "@types/jest": "^27.5.1",
-    "@types/react": "^18.0.9",
+    "@types/jest": "^28.1.3",
+    "@types/react": "^18.0.14",
     "@types/react-dom": "^18.0.5",
-    "@typescript-eslint/eslint-plugin": "^5.27.0",
-    "@typescript-eslint/parser": "^5.27.0",
+    "@typescript-eslint/eslint-plugin": "^5.29.0",
+    "@typescript-eslint/parser": "^5.29.0",
     "benchmark": "^2.1.4",
-    "concurrently": "^7.2.1",
+    "concurrently": "^7.2.2",
     "cpx2": "^4.2.0",
     "crypto-browserify": "^3.12.0",
     "css-loader": "^6.7.1",
-    "eslint": "^8.16.0",
+    "eslint": "^8.18.0",
     "extra-watch-webpack-plugin": "^1.0.3",
     "file-loader": "^6.2.0",
     "fs-extra": "^10.1.0",
     "graphql": "^16.5.0",
-    "http-server": "^14.1.0",
-    "jest": "^28.1.0",
-    "mini-css-extract-plugin": "^2.6.0",
+    "http-server": "^14.1.1",
+    "jest": "^28.1.1",
+    "mini-css-extract-plugin": "^2.6.1",
     "path-browserify": "^1.0.1",
     "raw-loader": "^4.0.2",
-    "react": "^18.1.0",
-    "react-dom": "^18.1.0",
-    "sass": "^1.52.1",
-    "sass-loader": "^13.0.0",
-    "simple-git": "^3.7.1",
+    "react": "^18.2.0",
+    "react-dom": "^18.2.0",
+    "sass": "^1.53.0",
+    "sass-loader": "^13.0.1",
+    "simple-git": "^3.10.0",
     "stream-browserify": "^3.0.0",
     "style-loader": "^3.3.1",
-    "ts-jest": "^28.0.3",
-    "typescript": "^4.7.2",
-    "webpack": "^5.72.1",
-    "webpack-cli": "^4.9.2"
+    "ts-jest": "^28.0.5",
+    "typescript": "^4.7.4",
+    "webpack": "^5.73.0",
+    "webpack-cli": "^4.10.0"
   },
   "dependencies": {
     "@types/argparse": "^2.0.10",
     "@types/benchmark": "^2.1.1",
     "@types/compression": "1.7.2",
     "@types/express": "^4.17.13",
-    "@types/node": "^16.11.36",
-    "@types/node-fetch": "^2.6.1",
+    "@types/node": "^16.11.41",
+    "@types/node-fetch": "^2.6.2",
     "@types/swagger-ui-dist": "3.30.1",
     "argparse": "^2.0.1",
     "body-parser": "^1.20.0",
@@ -146,11 +146,11 @@
     "cors": "^2.8.5",
     "express": "^4.18.1",
     "h264-mp4-encoder": "^1.0.12",
-    "immer": "^9.0.14",
+    "immer": "^9.0.15",
     "immutable": "^4.1.0",
     "node-fetch": "^2.6.7",
     "rxjs": "^7.5.5",
-    "swagger-ui-dist": "^4.11.1",
+    "swagger-ui-dist": "^4.12.0",
     "tslib": "^2.4.0",
     "util.promisify": "^1.1.1",
     "xhr2": "^0.2.1"

src/apps/viewer/app.ts

@@ -45,6 +45,7 @@ import { Asset } from '../../mol-util/assets';
 import { Color } from '../../mol-util/color';
 import '../../mol-util/polyfill';
 import { ObjectKeys } from '../../mol-util/type-helpers';
+import { SaccharideCompIdMapType } from '../../mol-model/structure/structure/carbohydrates/constants';
 
 export { PLUGIN_VERSION as version } from '../../mol-plugin/version';
 export { setDebugMode, setProductionMode, setTimingMode } from '../../mol-util/debug';
@@ -92,11 +93,13 @@ const DefaultViewerOptions = {
     viewportShowSettings: PluginConfig.Viewport.ShowSettings.defaultValue,
     viewportShowSelectionMode: PluginConfig.Viewport.ShowSelectionMode.defaultValue,
     viewportShowAnimation: PluginConfig.Viewport.ShowAnimation.defaultValue,
+    viewportShowTrajectoryControls: PluginConfig.Viewport.ShowTrajectoryControls.defaultValue,
     pluginStateServer: PluginConfig.State.DefaultServer.defaultValue,
     volumeStreamingServer: PluginConfig.VolumeStreaming.DefaultServer.defaultValue,
     volumeStreamingDisabled: !PluginConfig.VolumeStreaming.Enabled.defaultValue,
     pdbProvider: PluginConfig.Download.DefaultPdbProvider.defaultValue,
     emdbProvider: PluginConfig.Download.DefaultEmdbProvider.defaultValue,
+    saccharideCompIdMapType: 'default' as SaccharideCompIdMapType,
 };
 type ViewerOptions = typeof DefaultViewerOptions;
 
@@ -159,6 +162,7 @@ export class Viewer {
                 [PluginConfig.Viewport.ShowSettings, o.viewportShowSettings],
                 [PluginConfig.Viewport.ShowSelectionMode, o.viewportShowSelectionMode],
                 [PluginConfig.Viewport.ShowAnimation, o.viewportShowAnimation],
+                [PluginConfig.Viewport.ShowTrajectoryControls, o.viewportShowTrajectoryControls],
                 [PluginConfig.State.DefaultServer, o.pluginStateServer],
                 [PluginConfig.State.CurrentServer, o.pluginStateServer],
                 [PluginConfig.VolumeStreaming.DefaultServer, o.volumeStreamingServer],
@@ -166,6 +170,7 @@ export class Viewer {
                 [PluginConfig.Download.DefaultPdbProvider, o.pdbProvider],
                 [PluginConfig.Download.DefaultEmdbProvider, o.emdbProvider],
                 [PluginConfig.Structure.DefaultRepresentationPreset, ViewerAutoPreset.id],
+                [PluginConfig.Structure.SaccharideCompIdMapType, o.saccharideCompIdMapType],
             ]
         };
 
@@ -397,7 +402,7 @@ export class Viewer {
     async loadTrajectory(params: LoadTrajectoryParams) {
         const plugin = this.plugin;
 
-        let model: StateObjectSelector, coords: StateObjectSelector;
+        let model: StateObjectSelector;
 
         if (params.model.kind === 'model-data' || params.model.kind === 'model-url') {
             const data = params.model.kind === 'model-data'
@@ -415,14 +420,12 @@ export class Viewer {
             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 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 provider = plugin.dataFormats.get(params.coordinates.format);
+        const coords = await provider!.parse(plugin, data);
 
         const trajectory = await plugin.build().toRoot()
             .apply(TrajectoryFromModelAndCoordinates, {

src/extensions/geo-export/ui.tsx

@@ -71,6 +71,7 @@ export class GeometryExporterUI extends CollapsableControls<{}, State> {
     }
 
     componentWillUnmount() {
+        super.componentWillUnmount();
         this._controls?.dispose();
         this._controls = void 0;
     }

src/extensions/mp4-export/ui.tsx

@@ -102,6 +102,7 @@ export class Mp4EncoderUI extends CollapsableControls<{}, State> {
     }
 
     componentWillUnmount() {
+        super.componentWillUnmount();
         this._controls?.dispose();
         this._controls = void 0;
     }

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 2022-04-30T15:35:08-07:00
+// Generated on 2022-06-26T14:02:35-07:00
 
 /** All built-in and custom scalars, mapped to their actual values */
 export type Scalars = {
@@ -3216,15 +3216,6 @@ export type GroupEntry = {
   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'];
@@ -10519,7 +10510,7 @@ export type RcsbPolymerEntityGroupMembership = {
 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 */
+  /** Alignment with a core_entity canonical sequence */
   readonly group_members_alignment: ReadonlyArray<Maybe<RcsbPolymerEntityGroupSequenceAlignmentGroupMembersAlignment>>;
 };
 
@@ -10531,9 +10522,9 @@ export type RcsbPolymerEntityGroupSequenceAlignmentAbstractReference = {
 };
 
 export type RcsbPolymerEntityGroupSequenceAlignmentGroupMembersAlignment = {
-  /** Aligned region */
-  readonly aligned_regions: ReadonlyArray<Maybe<GroupMembersAlignmentAlignedRegions>>;
-  readonly member_id?: Maybe<Scalars['String']>;
+  /** Alignment region encoded as a triplet [query_begin, target_begin, length] */
+  readonly aligned_regions: ReadonlyArray<Maybe<ReadonlyArray<Maybe<Scalars['Int']>>>>;
+  readonly member_id: Scalars['String'];
   /** Alignment scores */
   readonly scores: GroupMembersAlignmentScores;
 };

src/mol-gl/shader-code.ts

@@ -309,6 +309,9 @@ function getGlsl300VertPrefix(extensions: WebGLExtensions, shaderExtensions: Sha
             prefix.push('#define requiredDrawBuffers');
         }
     }
+    if (extensions.noNonInstancedActiveAttribs) {
+        prefix.push('#define noNonInstancedActiveAttribs');
+    }
     prefix.push(glsl300VertPrefixCommon);
     return prefix.join('\n') + '\n';
 }

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

@@ -72,8 +72,6 @@ export const assign_color_varying = `
 #endif
 
 #ifdef dTransparency
-    vGroup = group;
-
     #if defined(dTransparencyType_groupInstance)
         vTransparency = readFromTexture(tTransparency, aInstance * float(uGroupCount) + group, uTransparencyTexDim).a;
     #elif defined(dTransparencyType_vertexInstance)

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

@@ -47,7 +47,6 @@ uniform float uBumpiness;
 #endif
 
 #ifdef dTransparency
-    varying float vGroup;
     varying float vTransparency;
 #endif
 `;

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

@@ -75,7 +75,6 @@ uniform float uBumpiness;
 #endif
 
 #ifdef dTransparency
-    varying float vGroup;
     #if defined(dTransparencyType_groupInstance) || defined(dTransparencyType_vertexInstance)
         varying float vTransparency;
         uniform vec2 uTransparencyTexDim;

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

@@ -43,16 +43,10 @@ uniform int uPickType;
 varying vec3 vModelPosition;
 varying vec3 vViewPosition;
 
-#if __VERSION__ == 100
-    attribute float aVertex;
-    #define VertexID int(aVertex)
+#if defined(noNonInstancedActiveAttribs)
+    #define VertexID gl_VertexID
 #else
-    // not using gl_VertexID but aVertex to ensure there is an active attribute with divisor 0
-    // since FF 85 this is not needed anymore but lets keep it for backwards compatibility
-    // https://bugzilla.mozilla.org/show_bug.cgi?id=1679693
-    // see also note in src/mol-gl/webgl/render-item.ts
     attribute float aVertex;
     #define VertexID int(aVertex)
-    // #define VertexID gl_VertexID
 #endif
 `;

src/mol-gl/webgl/compat.ts

@@ -401,6 +401,20 @@ export function getDisjointTimerQuery(gl: GLRenderingContext): COMPAT_disjoint_t
     }
 }
 
+export function getNoNonInstancedActiveAttribs(gl: GLRenderingContext): boolean {
+    if (!isWebGL2(gl)) return false;
+
+    if (typeof navigator !== 'undefined') {
+        const ffMatch = window.navigator.userAgent.match(/Firefox\/([0-9]+)\./);
+        if (!ffMatch) return true;
+
+        const ffVersion = parseInt(ffMatch[1]);
+        // supported since FF 85 (https://bugzilla.mozilla.org/show_bug.cgi?id=1679693)
+        return ffVersion >= 85;
+    }
+    return false;
+}
+
 //
 
 const TextureTestVertShader = `

src/mol-gl/webgl/extensions.ts

@@ -4,7 +4,7 @@
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
-import { GLRenderingContext, COMPAT_instanced_arrays, COMPAT_standard_derivatives, COMPAT_vertex_array_object, getInstancedArrays, getStandardDerivatives, COMPAT_element_index_uint, getElementIndexUint, COMPAT_texture_float, getTextureFloat, COMPAT_texture_float_linear, getTextureFloatLinear, COMPAT_blend_minmax, getBlendMinMax, getFragDepth, COMPAT_frag_depth, COMPAT_color_buffer_float, getColorBufferFloat, COMPAT_draw_buffers, getDrawBuffers, getShaderTextureLod, COMPAT_shader_texture_lod, getDepthTexture, COMPAT_depth_texture, COMPAT_sRGB, getSRGB, getTextureHalfFloat, getTextureHalfFloatLinear, COMPAT_texture_half_float, COMPAT_texture_half_float_linear, COMPAT_color_buffer_half_float, getColorBufferHalfFloat, getVertexArrayObject, getDisjointTimerQuery, COMPAT_disjoint_timer_query } from './compat';
+import { GLRenderingContext, COMPAT_instanced_arrays, COMPAT_standard_derivatives, COMPAT_vertex_array_object, getInstancedArrays, getStandardDerivatives, COMPAT_element_index_uint, getElementIndexUint, COMPAT_texture_float, getTextureFloat, COMPAT_texture_float_linear, getTextureFloatLinear, COMPAT_blend_minmax, getBlendMinMax, getFragDepth, COMPAT_frag_depth, COMPAT_color_buffer_float, getColorBufferFloat, COMPAT_draw_buffers, getDrawBuffers, getShaderTextureLod, COMPAT_shader_texture_lod, getDepthTexture, COMPAT_depth_texture, COMPAT_sRGB, getSRGB, getTextureHalfFloat, getTextureHalfFloatLinear, COMPAT_texture_half_float, COMPAT_texture_half_float_linear, COMPAT_color_buffer_half_float, getColorBufferHalfFloat, getVertexArrayObject, getDisjointTimerQuery, COMPAT_disjoint_timer_query, getNoNonInstancedActiveAttribs } from './compat';
 import { isDebugMode } from '../../mol-util/debug';
 
 export type WebGLExtensions = {
@@ -26,6 +26,8 @@ export type WebGLExtensions = {
     shaderTextureLod: COMPAT_shader_texture_lod | null
     sRGB: COMPAT_sRGB | null
     disjointTimerQuery: COMPAT_disjoint_timer_query | null
+
+    noNonInstancedActiveAttribs: boolean
 }
 
 export function createExtensions(gl: GLRenderingContext): WebGLExtensions {
@@ -105,6 +107,8 @@ export function createExtensions(gl: GLRenderingContext): WebGLExtensions {
         console.log('Could not find support for "disjoint_timer_query"');
     }
 
+    const noNonInstancedActiveAttribs = getNoNonInstancedActiveAttribs(gl);
+
     return {
         instancedArrays,
         standardDerivatives,
@@ -124,5 +128,7 @@ export function createExtensions(gl: GLRenderingContext): WebGLExtensions {
         shaderTextureLod,
         sRGB,
         disjointTimerQuery,
+
+        noNonInstancedActiveAttribs,
     };
 }

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

@@ -112,12 +112,7 @@ export function createRenderItem<T extends string>(ctx: WebGLContext, drawMode:
     const { instancedArrays, vertexArrayObject } = ctx.extensions;
 
     // emulate gl_VertexID when needed
-    // if (!ctx.isWebGL2 && values.uVertexCount) {
-    // not using gl_VertexID in WebGL2 but aVertex to ensure there is an active attribute with divisor 0
-    // since FF 85 this is not needed anymore but lets keep it for backwards compatibility
-    // https://bugzilla.mozilla.org/show_bug.cgi?id=1679693
-    // see also note in src/mol-gl/shader/chunks/common-vert-params.glsl.ts
-    if (values.uVertexCount) {
+    if (values.uVertexCount && !ctx.extensions.noNonInstancedActiveAttribs) {
         const vertexCount = values.uVertexCount.ref.value;
         (values as any).aVertex = ValueCell.create(fillSerial(new Float32Array(vertexCount)));
         (schema as any).aVertex = AttributeSpec('float32', 1, 0);

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

@@ -1,7 +1,7 @@
 /**
  * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.358, IHM 1.17, MA 1.4.0.
+ * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.359, IHM 1.17, MA 1.4.1.
  *
  * @author molstar/ciftools package
  */

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

@@ -1,7 +1,7 @@
 /**
  * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.358, IHM 1.17, MA 1.4.0.
+ * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.359, IHM 1.17, MA 1.4.1.
  *
  * @author molstar/ciftools package
  */

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

@@ -1,7 +1,7 @@
 /**
  * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.358, IHM 1.17, MA 1.4.0.
+ * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.359, IHM 1.17, MA 1.4.1.
  *
  * @author molstar/ciftools package
  */
@@ -4888,7 +4888,7 @@ export const mmCIF_Schema = {
          * The name of the database containing reference information about
          * this entity or biological unit.
          */
-        db_name: Aliased<'UNP' | 'GB' | 'OrthoDB' | 'NCBI' | 'JGI' | 'Other'>(str),
+        db_name: Aliased<'UNP' | 'GB' | 'OrthoDB' | 'NCBI' | 'JGI' | 'Phytozyme' | 'Other'>(str),
         /**
          * The code for this entity or biological unit or for a closely
          * related entity or biological unit in the named database.

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

@@ -329,7 +329,46 @@ const CharmmSaccharideNames: { [k: string]: string[] } = {
     Neu5Ac: ['ANE5AC', 'BNE5AC'],
 };
 
-export const SaccharideCompIdMap = (function () {
+/**
+ * From http://glycam.org/docs/othertoolsservice/2016/06/09/3d-snfg-list-of-residue-names/#GLYCAM
+ */
+const GlycamSaccharideNames: { [k: string]: string[] } = {
+    Glc: ['0GA', '0GB', '1GA', '1GB', '2GA', '2GB', '3GA', '3GB', '4GA', '4GB', '6GA', '6GB', 'ZGA', 'ZGB', 'YGA', 'YGB', 'XGA', 'XGB', 'WGA', 'WGB', 'VGA', 'VGB', 'UGA', 'UGB', 'TGA', 'TGB', 'SGA', 'SGB', 'RGA', 'RGB', 'QGA', 'QGB', 'PGA', 'PGB', '0gA', '0gB', '1gA', '1gB', '2gA', '2gB', '3gA', '3gB', '4gA', '4gB', '6gA', '6gB', 'ZgA', 'ZgB', 'YgA', 'YgB', 'XgA', 'XgB', 'WgA', 'WgB', 'VgA', 'VgB', 'UgA', 'UgB', 'TgA', 'TgB', 'SgA', 'SgB', 'RgA', 'RgB', 'QgA', 'QgB', 'PgA', 'PgB'],
+    GlcNAc: ['0YA', '0YB', '1YA', '1YB', '3YA', '3YB', '4YA', '4YB', '6YA', '6YB', 'WYA', 'WYB', 'VYA', 'VYB', 'UYA', 'UYB', 'QYA', 'QYB', '0yA', '0yB', '1yA', '1yB', '3yA', '3yB', '4yA', '4yB', '6yA', '6yB', 'WyA', 'WyB', 'VyA', 'VyB', 'UyA', 'UyB', 'QyA', 'QyB', '0YS', '0Ys', '3YS', '3Ys', '4YS', '4Ys', '6YS', '6Ys', 'QYS', 'QYs', 'UYS', 'UYs', 'VYS', 'VYs', 'WYS', 'WYs', '0yS', '0ys', '3yS', '3ys', '4yS', '4ys'],
+    GlcA: ['0ZA', '0ZB', '1ZA', '1ZB', '2ZA', '2ZB', '3ZA', '3ZB', '4ZA', '4ZB', 'ZZA', 'ZZB', 'YZA', 'YZB', 'WZA', 'WZB', 'TZA', 'TZB', '0zA', '0zB', '1zA', '1zB', '2zA', '2zB', '3zA', '3zB', '4zA', '4zB', 'ZzA', 'ZzB', 'YzA', 'YzB', 'WzA', 'WzB', 'TzA', 'TzB', '0ZBP'],
+    GlcN: ['0YN', '3YN', '4YN', '6YN', 'WYN', 'VYN', 'UYN', 'QYN', '3Yn', '4Yn', 'WYn', '0Yn', '0YP', '3YP', '4YP', '6YP', 'WYP', 'VYP', 'UYP', 'QYP', '0Yp', '3Yp', '4Yp', 'WYp'],
+    Man: ['0MA', '0MB', '1MA', '1MB', '2MA', '2MB', '3MA', '3MB', '4MA', '4MB', '6MA', '6MB', 'ZMA', 'ZMB', 'YMA', 'YMB', 'XMA', 'XMB', 'WMA', 'WMB', 'VMA', 'VMB', 'UMA', 'UMB', 'TMA', 'TMB', 'SMA', 'SMB', 'RMA', 'RMB', 'QMA', 'QMB', 'PMA', 'PMB', '0mA', '0mB', '1mA', '1mB', '2mA', '2mB', '3mA', '3mB', '4mA', '4mB', '6mA', '6mB', 'ZmA', 'ZmB', 'YmA', 'YmB', 'XmA', 'XmB', 'WmA', 'WmB', 'VmA', 'VmB', 'UmA', 'UmB', 'TmA', 'TmB', 'SmA', 'SmB', 'RmA', 'RmB', 'QmA', 'QmB', 'PmA', 'PmB'],
+    ManNAc: ['0WA', '0WB', '1WA', '1WB', '3WA', '3WB', '4WA', '4WB', '6WA', '6WB', 'WWA', 'WWB', 'VWA', 'VWB', 'UWA', 'UWB', 'QWA', 'QWB', '0wA', '0wB', '1wA', '1wB', '3wA', '3wB', '4wA', '4wB', '6wA', '6wB', 'WwA', 'WwB', 'VwA', 'VwB', 'UwA', 'UwB', 'QwA', 'QwB'],
+    Ara: ['0AA', '0AB', '1AA', '1AB', '2AA', '2AB', '3AA', '3AB', '4AA', '4AB', 'ZAA', 'ZAB', 'YAA', 'YAB', 'WAA', 'WAB', 'TAA', 'TAB', '0AD', '0AU', '1AD', '1AU', '2AD', '2AU', '3AD', '3AU', '5AD', '5AU', 'ZAD', 'ZAU', '0aA', '0aB', '1aA', '1aB', '2aA', '2aB', '3aA', '3aB', '4aA', '4aB', 'ZaA', 'ZaB', 'YaA', 'YaB', 'WaA', 'WaB', 'TaA', 'TaB', '0aD', '0aU', '1aD', '1aU', '2aD', '2aU', '3aD', '3aU', '5aD', '5aU', 'ZaD', 'ZaU'],
+    Gal: ['0LA', '0LB', '1LA', '1LB', '2LA', '2LB', '3LA', '3LB', '4LA', '4LB', '6LA', '6LB', 'ZLA', 'ZLB', 'YLA', 'YLB', 'XLA', 'XLB', 'WLA', 'WLB', 'VLA', 'VLB', 'ULA', 'ULB', 'TLA', 'TLB', 'SLA', 'SLB', 'RLA', 'RLB', 'QLA', 'QLB', 'PLA', 'PLB', '0lA', '0lB', '1lA', '1lB', '2lA', '2lB', '3lA', '3lB', '4lA', '4lB', '6lA', '6lB', 'ZlA', 'ZlB', 'YlA', 'YlB', 'XlA', 'XlB', 'WlA', 'WlB', 'VlA', 'VlB', 'UlA', 'UlB', 'TlA', 'TlB', 'SlA', 'SlB', 'RlA', 'RlB', 'QlA', 'QlB', 'PlA', 'PlB'],
+    GalNAc: ['0VA', '0VB', '1VA', '1VB', '3VA', '3VB', '4VA', '4VB', '6VA', '6VB', 'WVA', 'WVB', 'VVA', 'VVB', 'UVA', 'UVB', 'QVA', 'QVB', '0vA', '0vB', '1vA', '1vB', '3vA', '3vB', '4vA', '4vB', '6vA', '6vB', 'WvA', 'WvB', 'VvA', 'VvB', 'UvA', 'UvB', 'QvA', 'QvB'],
+    GalA: ['0OA', '0OB', '1OA', '1OB', '2OA', '2OB', '3OA', '3OB', '4OA', '4OB', 'ZOA', 'ZOB', 'YOA', 'YOB', 'WOA', 'WOB', 'TOA', 'TOB', '0oA', '0oB', '1oA', '1oB', '2oA', '2oB', '3oA', '3oB', '4oA', '4oB', 'ZoA', 'ZoB', 'YoA', 'YoB', 'WoA', 'WoB', 'ToA', 'ToB'],
+    Gul: ['0KA', '0KB', '1KA', '1KB', '2KA', '2KB', '3KA', '3KB', '4KA', '4KB', '6KA', '6KB', 'ZKA', 'ZKB', 'YKA', 'YKB', 'XKA', 'XKB', 'WKA', 'WKB', 'VKA', 'VKB', 'UKA', 'UKB', 'TKA', 'TKB', 'SKA', 'SKB', 'RKA', 'RKB', 'QKA', 'QKB', 'PKA', 'PKB', '0kA', '0kB', '1kA', '1kB', '2kA', '2kB', '3kA', '3kB', '4kA', '4kB', '6kA', '6kB', 'ZkA', 'ZkB', 'YkA', 'YkB', 'XkA', 'XkB', 'WkA', 'WkB', 'VkA', 'VkB', 'UkA', 'UkB', 'TkA', 'TkB', 'SkA', 'SkB', 'RkA', 'RkB', 'QkA', 'QkB', 'PkA', 'PkB'],
+    Alt: ['0EA', '0EB', '1EA', '1EB', '2EA', '2EB', '3EA', '3EB', '4EA', '4EB', '6EA', '6EB', 'ZEA', 'ZEB', 'YEA', 'YEB', 'XEA', 'XEB', 'WEA', 'WEB', 'VEA', 'VEB', 'UEA', 'UEB', 'TEA', 'TEB', 'SEA', 'SEB', 'REA', 'REB', 'QEA', 'QEB', 'PEA', 'PEB', '0eA', '0eB', '1eA', '1eB', '2eA', '2eB', '3eA', '3eB', '4eA', '4eB', '6eA', '6eB', 'ZeA', 'ZeB', 'YeA', 'YeB', 'XeA', 'XeB', 'WeA', 'WeB', 'VeA', 'VeB', 'UeA', 'UeB', 'TeA', 'TeB', 'SeA', 'SeB', 'ReA', 'ReB', 'QeA', 'QeB', 'PeA', 'PeB'],
+    All: ['0NA', '0NB', '1NA', '1NB', '2NA', '2NB', '3NA', '3NB', '4NA', '4NB', '6NA', '6NB', 'ZNA', 'ZNB', 'YNA', 'YNB', 'XNA', 'XNB', 'WNA', 'WNB', 'VNA', 'VNB', 'UNA', 'UNB', 'TNA', 'TNB', 'SNA', 'SNB', 'RNA', 'RNB', 'QNA', 'QNB', 'PNA', 'PNB', '0nA', '0nB', '1nA', '1nB', '2nA', '2nB', '3nA', '3nB', '4nA', '4nB', '6nA', '6nB', 'ZnA', 'ZnB', 'YnA', 'YnB', 'XnA', 'XnB', 'WnA', 'WnB', 'VnA', 'VnB', 'UnA', 'UnB', 'TnA', 'TnB', 'SnA', 'SnB', 'RnA', 'RnB', 'QnA', 'QnB', 'PnA', 'PnB'],
+    Tal: ['0TA', '0TB', '1TA', '1TB', '2TA', '2TB', '3TA', '3TB', '4TA', '4TB', '6TA', '6TB', 'ZTA', 'ZTB', 'YTA', 'YTB', 'XTA', 'XTB', 'WTA', 'WTB', 'VTA', 'VTB', 'UTA', 'UTB', 'TTA', 'TTB', 'STA', 'STB', 'RTA', 'RTB', 'QTA', 'QTB', 'PTA', 'PTB', '0tA', '0tB', '1tA', '1tB', '2tA', '2tB', '3tA', '3tB', '4tA', '4tB', '6tA', '6tB', 'ZtA', 'ZtB', 'YtA', 'YtB', 'XtA', 'XtB', 'WtA', 'WtB', 'VtA', 'VtB', 'UtA', 'UtB', 'TtA', 'TtB', 'StA', 'StB', 'RtA', 'RtB', 'QtA', 'QtB', 'PtA', 'PtB'],
+    Ido: ['0IA', '0IB', '1IA', '1IB', '2IA', '2IB', '3IA', '3IB', '4IA', '4IB', '6IA', '6IB', 'ZIA', 'ZIB', 'YIA', 'YIB', 'XIA', 'XIB', 'WIA', 'WIB', 'VIA', 'VIB', 'UIA', 'UIB', 'TIA', 'TIB', 'SIA', 'SIB', 'RIA', 'RIB', 'QIA', 'QIB', 'PIA', 'PIB', '0iA', '0iB', '1iA', '1iB', '2iA', '2iB', '3iA', '3iB', '4iA', '4iB', '6iA', '6iB', 'ZiA', 'ZiB', 'YiA', 'YiB', 'XiA', 'XiB', 'WiA', 'WiB', 'ViA', 'ViB', 'UiA', 'UiB', 'TiA', 'TiB', 'SiA', 'SiB', 'RiA', 'RiB', 'QiA', 'QiB', 'PiA', 'PiB'],
+    IdoA: ['0UA', '0UB', '1UA', '1UB', '2UA', '2UB', '3UA', '3UB', '4UA', '4UB', 'ZUA', 'ZUB', 'YUA', 'YUB', 'WUA', 'WUB', 'TUA', 'TUB', '0uA', '0uB', '1uA', '1uB', '2uA', '2uB', '3uA', '3uB', '4uA', '4uB', 'ZuA', 'ZuB', 'YuA', 'YuB', 'WuA', 'WuB', 'TuA', 'TuB', 'YuAP'],
+    Fuc: ['0FA', '0FB', '1FA', '1FB', '2FA', '2FB', '3FA', '3FB', '4FA', '4FB', 'ZFA', 'ZFB', 'YFA', 'YFB', 'WFA', 'WFB', 'TFA', 'TFB', '0fA', '0fB', '1fA', '1fB', '2fA', '2fB', '3fA', '3fB', '4fA', '4fB', 'ZfA', 'ZfB', 'YfA', 'YfB', 'WfA', 'WfB', 'TfA', 'TfB'],
+    Rha: ['0HA', '0HB', '1HA', '1HB', '2HA', '2HB', '3HA', '3HB', '4HA', '4HB', 'ZHA', 'ZHB', 'YHA', 'YHB', 'WHA', 'WHB', 'THA', 'THB', '0hA', '0hB', '1hA', '1hB', '2hA', '2hB', '3hA', '3hB', '4hA', '4hB', 'ZhA', 'ZhB', 'YhA', 'YhB', 'WhA', 'WhB', 'ThA', 'ThB'],
+    Qui: ['0QA', '0QB', '1QA', '1QB', '2QA', '2QB', '3QA', '3QB', '4QA', '4QB', 'ZQA', 'ZQB', 'YQA', 'YQB', 'WQA', 'WQB', 'TQA', 'TQB', '0qA', '0qB', '1qA', '1qB', '2qA', '2qB', '3qA', '3qB', '4qA', '4qB', 'ZqA', 'ZqB', 'YqA', 'YqB', 'WqA', 'WqB', 'TqA', 'TqB'],
+    Lyx: ['0DA', '0DB', '1DA', '1DB', '2DA', '2DB', '3DA', '3DB', '4DA', '4DB', 'ZDA', 'ZDB', 'YDA', 'YDB', 'WDA', 'WDB', 'TDA', 'TDB', '0DD', '0DU', '1DD', '1DU', '2DD', '2DU', '3DD', '3DU', '5DD', '5DU', 'ZDD', 'ZDU', '0dA', '0dB', '1dA', '1dB', '2dA', '2dB', '3dA', '3dB', '4dA', '4dB', 'ZdA', 'ZdB', 'YdA', 'YdB', 'WdA', 'WdB', 'TdA', 'TdB', '0dD', '0dU', '1dD', '1dU', '2dD', '2dU', '3dD', '3dU', '5dD', '5dU', 'ZdD', 'ZdU'],
+    Xyl: ['0XA', '0XB', '1XA', '1XB', '2XA', '2XB', '3XA', '3XB', '4XA', '4XB', 'ZXA', 'ZXB', 'YXA', 'YXB', 'WXA', 'WXB', 'TXA', 'TXB', '0XD', '0XU', '1XD', '1XU', '2XD', '2XU', '3XD', '3XU', '5XD', '5XU', 'ZXD', 'ZXU', '0xA', '0xB', '1xA', '1xB', '2xA', '2xB', '3xA', '3xB', '4xA', '4xB', 'ZxA', 'ZxB', 'YxA', 'YxB', 'WxA', 'WxB', 'TxA', 'TxB', '0xD', '0xU', '1xD', '1xU', '2xD', '2xU', '3xD', '3xU', '5xD', '5xU', 'ZxD', 'ZxU'],
+    Rib: ['0RA', '0RB', '1RA', '1RB', '2RA', '2RB', '3RA', '3RB', '4RA', '4RB', 'ZRA', 'ZRB', 'YRA', 'YRB', 'WRA', 'WRB', 'TRA', 'TRB', '0RD', '0RU', '1RD', '1RU', '2RD', '2RU', '3RD', '3RU', '5RD', '5RU', 'ZRD', 'ZRU', '0rA', '0rB', '1rA', '1rB', '2rA', '2rB', '3rA', '3rB', '4rA', '4rB', 'ZrA', 'ZrB', 'YrA', 'YrB', 'WrA', 'WrB', 'TrA', 'TrB', '0rD', '0rU', '1rD', '1rU', '2rD', '2rU', '3rD', '3rU', '5rD', '5rU', 'ZrD', 'ZrU'],
+    Fru: ['0CA', '0CB', '1CA', '1CB', '2CA', '2CB', '3CA', '3CB', '4CA', '4CB', '5CA', '5CB', 'WCA', 'WCB', '0CD', '0CU', '1CD', '1CU', '2CD', '2CU', '3CD', '3CU', '4CD', '4CU', '6CD', '6CU', 'WCD', 'WCU', 'VCD', 'VCU', 'UCD', 'UCU', 'QCD', 'QCU', '0cA', '0cB', '1cA', '1cB', '2cA', '2cB', '3cA', '3cB', '4cA', '4cB', '5cA', '5cB', 'WcA', 'WcB', '0cD', '0cU', '1cD', '1cU', '2cD', '2cU', '3cD', '3cU', '4cD', '4cU', '6cD', '6cU', 'WcD', 'WcU', 'VcD', 'VcU', 'UcD', 'UcU', 'QcD', 'QcU'],
+    Tag: ['0JA', '0JB', '1JA', '1JB', '2JA', '2JB', '3JA', '3JB', '4JA', '4JB', '5JA', '5JB', 'WJA', 'WJB', '0JD', '0JU', '1JD', '1JU', '2JD', '2JU', '3JD', '3JU', '4JD', '4JU', '6JD', '6JU', 'WJD', 'WJU', 'VJD', 'VJU', 'UJD', 'UJU', 'QJD', 'QJU', '0jA', '0jB', '1jA', '1jB', '2jA', '2jB', '3jA', '3jB', '4jA', '4jB', '5jA', '5jB', 'WjA', 'WjB', '0jD', '0jU', '1jD', '1jU', '2jD', '2jU', '3jD', '3jU', '4jD', '4jU', '6jD', '6jU', 'WjD', 'WjU', 'VjD', 'VjU', 'UjD', 'UjU', 'QjD', 'QjU'],
+    Sor: ['0BA', '0BB', '1BA', '1BB', '2BA', '2BB', '3BA', '3BB', '4BA', '4BB', '5BA', '5BB', 'WBA', 'WBB', '0BD', '0BU', '1BD', '1BU', '2BD', '2BU', '3BD', '3BU', '4BD', '4BU', '6BD', '6BU', 'WBD', 'WBU', 'VBD', 'VBU', 'UBD', 'UBU', 'QBD', 'QBU', '0bA', '0bB', '1bA', '1bB', '2bA', '2bB', '3bA', '3bB', '4bA', '4bB', '5bA', '5bB', 'WbA', 'WbB', '0bD', '0bU', '1bD', '1bU', '2bD', '2bU', '3bD', '3bU', '4bD', '4bU', '6bD', '6bU', 'WbD', 'WbU', 'VbD', 'VbU', 'UbD', 'UbU', 'QbD', 'QbU'],
+    Psi: ['0PA', '0PB', '1PA', '1PB', '2PA', '2PB', '3PA', '3PB', '4PA', '4PB', '5PA', '5PB', 'WPA', 'WPB', '0PD', '0PU', '1PD', '1PU', '2PD', '2PU', '3PD', '3PU', '4PD', '4PU', '6PD', '6PU', 'WPD', 'WPU', 'VPD', 'VPU', 'UPD', 'UPU', 'QPD', 'QPU', '0pA', '0pB', '1pA', '1pB', '2pA', '2pB', '3pA', '3pB', '4pA', '4pB', '5pA', '5pB', 'WpA', 'WpB', '0pD', '0pU', '1pD', '1pU', '2pD', '2pU', '3pD', '3pU', '4pD', '4pU', '6pD', '6pU', 'WpD', 'WpU', 'VpD', 'VpU', 'UpD', 'UpU', 'QpD', 'QpU'],
+    Neu5Ac: ['0SA', '0SB', '4SA', '4SB', '7SA', '7SB', '8SA', '8SB', '9SA', '9SB', 'ASA', 'ASB', 'BSA', 'BSB', 'CSA', 'CSB', 'DSA', 'DSB', 'ESA', 'ESB', 'FSA', 'FSB', 'GSA', 'GSB', 'HSA', 'HSB', 'ISA', 'ISB', 'JSA', 'JSB', 'KSA', 'KSB', '0sA', '0sB', '4sA', '4sB', '7sA', '7sB', '8sA', '8sB', '9sA', '9sB', 'AsA', 'AsB', 'BsA', 'BsB', 'CsA', 'CsB', 'DsA', 'DsB', 'EsA', 'EsB', 'FsA', 'FsB', 'GsA', 'GsB', 'HsA', 'HsB', 'IsA', 'IsB', 'JsA', 'JsB', 'KsA', 'KsB'],
+    Neu5Gc: ['0GL', '4GL', '7GL', '8GL', '9GL', 'CGL', 'DGL', 'EGL', 'FGL', 'GGL', 'HGL', 'IGL', 'JGL', 'KGL', '0gL', '4gL', '7gL', '8gL', '9gL', 'AgL', 'BgL', 'CgL', 'DgL', 'EgL', 'FgL', 'GgL', 'HgL', 'IgL', 'JgL', 'KgL'],
+    Tyv: ['0TV', '0Tv', '1TV', '1Tv', '2TV', '2Tv', '4TV', '4Tv', 'YTV', 'YTv', '0tV', '0tv', '1tV', '1tv', '2tV', '2tv', '4tV', '4tv', 'YtV', 'Ytv'],
+    Abe: ['0AE', '2AE', '4AE', 'YGa', '0AF', '2AF', '4AF', 'YAF'],
+    Bac: ['0BC', '3BC', '0bC', '3bC'],
+    Kdn: ['0KN', '4KN', '5KN', '7KN', '8KN', '9KN', 'AKN', 'BKN', 'CKN', 'DKN', 'EKN', 'FKN', 'GKN', 'HKN', 'IKN', 'JKN', 'KKN', 'LKN', 'MKN', 'NKN', 'OKN', 'PKN', 'QKN', 'RKN', 'SKN', 'TKN', 'UKN', 'VKN', 'WKN', 'XKN', 'YKN', '0Kn', '4Kn', '5Kn', '7Kn', '8Kn', '9Kn', 'AKn', 'BKn', 'CKn', 'DKn', 'EKn', 'FKn', 'GKn', 'HKn', 'IKn', 'JKn', 'KKn', 'LKn', 'MKn', 'NKn', 'OKn', 'PKn', 'QKn', 'RKn', 'SKn', 'TKn', 'UKn', 'VKn', 'WKn', 'XKn', 'YKn'],
+    Kdo: ['0KO', '4KO', '5KO', '7KO', '8KO', 'AKO', 'BKO', 'CKO', 'DKO', 'EKO', 'FKO', 'GKO', 'HKO', 'IKO', 'JKO', 'KKO', '0Ko', '4Ko', '5Ko', '7Ko', '8Ko', 'AKo', 'BKo', 'CKo', 'DKo', 'EKo', 'FKo', 'GKo', 'HKo', 'IKo', 'JKo', 'KKo'],
+};
+
+const DefaultSaccharideCompIdMap = (function () {
     const map = new Map<string, SaccharideComponent>();
     for (let i = 0, il = Monosaccharides.length; i < il; ++i) {
         const saccharide = Monosaccharides[i];
@@ -347,6 +386,16 @@ export const SaccharideCompIdMap = (function () {
                 map.set(charmm[j], saccharide);
             }
         }
+
+        const glycam = GlycamSaccharideNames[saccharide.abbr];
+        if (glycam) {
+            for (let j = 0, jl = glycam.length; j < jl; ++j) {
+                // On collision, use PDB name as default.
+                if (!map.has(glycam[j])) {
+                    map.set(glycam[j], saccharide);
+                }
+            }
+        }
     }
     SaccharideNames.forEach(name => {
         if (!map.has(name)) map.set(name, UnknownSaccharideComponent);
@@ -354,4 +403,47 @@ export const SaccharideCompIdMap = (function () {
     return map;
 })();
 
+const GlycamSaccharideCompIdMap = (function () {
+    const map = new Map<string, SaccharideComponent>();
+    for (let i = 0, il = Monosaccharides.length; i < il; ++i) {
+        const saccharide = Monosaccharides[i];
+
+        const common = CommonSaccharideNames[saccharide.abbr];
+        if (common) {
+            for (let j = 0, jl = common.length; j < jl; ++j) {
+                map.set(common[j], saccharide);
+            }
+        }
+
+        const charmm = CharmmSaccharideNames[saccharide.abbr];
+        if (charmm) {
+            for (let j = 0, jl = charmm.length; j < jl; ++j) {
+                map.set(charmm[j], saccharide);
+            }
+        }
+
+        const glycam = GlycamSaccharideNames[saccharide.abbr];
+        if (glycam) {
+            for (let j = 0, jl = glycam.length; j < jl; ++j) {
+                // On collision, use PDB name as default.
+                if (!map.has(glycam[j])) {
+                    map.set(glycam[j], saccharide);
+                }
+            }
+        }
+    }
+    SaccharideNames.forEach(name => {
+        if (!map.has(name)) map.set(name, UnknownSaccharideComponent);
+    });
+    return map;
+})();
+
+export type SaccharideCompIdMapType = 'default' | 'glycam'
+
+export function setSaccharideCompIdMapType(type: SaccharideCompIdMapType) {
+    SaccharideCompIdMap = type === 'default' ? DefaultSaccharideCompIdMap : GlycamSaccharideCompIdMap;
+}
+
+export let SaccharideCompIdMap = DefaultSaccharideCompIdMap;
+
 export type SaccharideComponentMap = ReadonlyMap<string, SaccharideComponent>

src/mol-plugin-ui/controls.tsx

@@ -89,7 +89,7 @@ export class TrajectoryViewportControls extends PluginUIComponent<{}, { show: bo
     render() {
         const isAnimating = this.plugin.behaviors.state.isAnimating.value;
 
-        if (!this.state.show || (isAnimating && !this.state.label)) return null;
+        if (!this.state.show || (isAnimating && !this.state.label) || !this.plugin.config.get(PluginConfig.Viewport.ShowTrajectoryControls)) return null;
 
         return <div className='msp-traj-controls'>
             {!isAnimating && <IconButton svg={SkipPreviousSvg} title='First Model' onClick={this.reset} disabled={isAnimating} />}

src/mol-plugin-ui/state/snapshots.tsx

@@ -215,6 +215,7 @@ export class RemoteStateSnapshots extends PluginUIComponent<
     }
 
     componentWillUnmount() {
+        super.componentWillUnmount();
         this._mounted = false;
     }
 

src/mol-plugin-ui/viewport/screenshot.tsx

@@ -58,6 +58,7 @@ export class DownloadScreenshotControls extends PluginUIComponent<{ close: () =>
     }
 
     componentWillUnmount() {
+        super.componentWillUnmount();
         this.setState({ imageData: void 0 });
     }
 

src/mol-plugin/config.ts

@@ -11,6 +11,7 @@ import { PdbDownloadProvider } from '../mol-plugin-state/actions/structure';
 import { EmdbDownloadProvider } from '../mol-plugin-state/actions/volume';
 import { StructureRepresentationPresetProvider } from '../mol-plugin-state/builder/structure/representation-preset';
 import { PluginFeatureDetection } from './features';
+import { SaccharideCompIdMapType } from '../mol-model/structure/structure/carbohydrates/constants';
 
 export class PluginConfigItem<T = any> {
     toString() { return this.key; }
@@ -53,6 +54,7 @@ export const PluginConfig = {
         ShowSettings: item('viewer.show-settings-button', true),
         ShowSelectionMode: item('viewer.show-selection-model-button', true),
         ShowAnimation: item('viewer.show-animation-button', true),
+        ShowTrajectoryControls: item('viewer.show-trajectory-controls', true),
     },
     Download: {
         DefaultPdbProvider: item<PdbDownloadProvider>('download.default-pdb-provider', 'pdbe'),
@@ -61,7 +63,8 @@ export const PluginConfig = {
     Structure: {
         SizeThresholds: item('structure.size-thresholds', Structure.DefaultSizeThresholds),
         DefaultRepresentationPreset: item<string>('structure.default-representation-preset', 'auto'),
-        DefaultRepresentationPresetParams: item<StructureRepresentationPresetProvider.CommonParams>('structure.default-representation-preset-params', { })
+        DefaultRepresentationPresetParams: item<StructureRepresentationPresetProvider.CommonParams>('structure.default-representation-preset-params', { }),
+        SaccharideCompIdMapType: item<SaccharideCompIdMapType>('structure.saccharide-comp-id-map-type', 'default'),
     }
 };
 

src/mol-plugin/context.ts

@@ -60,6 +60,7 @@ import { TaskManager } from './util/task-manager';
 import { PluginToastManager } from './util/toast';
 import { ViewportScreenshotHelper } from './util/viewport-screenshot';
 import { PLUGIN_VERSION, PLUGIN_VERSION_DATE } from './version';
+import { setSaccharideCompIdMapType } from '../mol-model/structure/structure/carbohydrates/constants';
 
 export class PluginContext {
     runTask = <T>(task: Task<T>, params?: { useOverlay?: boolean }) => this.managers.task.run(task, params);
@@ -428,5 +429,7 @@ export class PluginContext {
         // and freezing the params object causes "read-only exception"
         // TODO: is this the best place to do it?
         setAutoFreeze(false);
+
+        setSaccharideCompIdMapType(this.config.get(PluginConfig.Structure.SaccharideCompIdMapType) ?? 'default');
     }
 }

src/mol-repr/shape/representation.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>
  */
@@ -132,6 +132,7 @@ export function ShapeRepresentation<D, G extends Geometry, P extends Geometry.Pa
                     // console.log('update geometry')
                     ValueCell.updateIfChanged(_renderObject.values.drawCount, Geometry.getDrawCount(_shape.geometry));
                     ValueCell.updateIfChanged(_renderObject.values.uVertexCount, Geometry.getVertexCount(_shape.geometry));
+                    ValueCell.updateIfChanged(_renderObject.values.uGroupCount, Geometry.getGroupCount(_shape.geometry));
                 }
 
                 if (updateState.updateTransform || updateState.createGeometry) {

src/mol-repr/structure/complex-visual.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>
  */
@@ -161,6 +161,7 @@ export function ComplexVisual<G extends Geometry, P extends StructureParams & Ge
                 if (newGeometry) {
                     ValueCell.updateIfChanged(renderObject.values.drawCount, Geometry.getDrawCount(newGeometry));
                     ValueCell.updateIfChanged(renderObject.values.uVertexCount, Geometry.getVertexCount(newGeometry));
+                    ValueCell.updateIfChanged(renderObject.values.uGroupCount, Geometry.getGroupCount(newGeometry));
                 } else {
                     throw new Error('expected geometry to be given');
                 }

src/mol-repr/structure/units-visual.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>
  */
@@ -207,6 +207,7 @@ export function UnitsVisual<G extends Geometry, P extends StructureParams & Geom
                 if (newGeometry) {
                     ValueCell.updateIfChanged(renderObject.values.drawCount, Geometry.getDrawCount(newGeometry));
                     ValueCell.updateIfChanged(renderObject.values.uVertexCount, Geometry.getVertexCount(newGeometry));
+                    ValueCell.updateIfChanged(renderObject.values.uGroupCount, Geometry.getGroupCount(newGeometry));
                 } else {
                     throw new Error('expected geometry to be given');
                 }

src/mol-repr/structure/visual/bond-intra-unit-cylinder.ts

@@ -149,10 +149,8 @@ function getIntraUnitBondCylinderBuilderProps(unit: Unit.Atomic, structure: Stru
                 if (isBondType(f, BondType.Flag.Aromatic) || (arCount && !ignoreComputedAromatic)) {
                     if (arCount === 2) {
                         return LinkStyle.MirroredAromatic;
-                    } else if (arCount === 1 || deloTriplets?.getThirdElement(aI, bI)) {
-                        return LinkStyle.Aromatic;
                     } else {
-                        // case for bonds between two aromatic rings
+                        return LinkStyle.Aromatic;
                     }
                 }
             }

src/mol-repr/structure/visual/bond-intra-unit-line.ts

@@ -110,10 +110,8 @@ function createIntraUnitBondLines(ctx: VisualContext, unit: Unit, structure: Str
                 if (isBondType(f, BondType.Flag.Aromatic) || (arCount && !ignoreComputedAromatic)) {
                     if (arCount === 2) {
                         return LinkStyle.MirroredAromatic;
-                    } else if (arCount === 1 || deloTriplets?.getThirdElement(aI, bI)) {
-                        return LinkStyle.Aromatic;
                     } else {
-                        // case for bonds between two aromatic rings
+                        return LinkStyle.Aromatic;
                     }
                 }
             }

src/mol-repr/structure/visual/gaussian-surface-mesh.ts

@@ -232,8 +232,9 @@ async function createGaussianSurfaceTextureMesh(ctx: VisualContext, unit: Unit,
     const gv = extractIsosurface(ctx.webgl, densityTextureData.texture, densityTextureData.gridDim, densityTextureData.gridTexDim, densityTextureData.gridTexScale, densityTextureData.transform, isoLevel, false, true, axisOrder, buffer?.vertex, buffer?.group, buffer?.normal);
     if (isTimingMode) ctx.webgl.timer.markEnd('createGaussianSurfaceTextureMesh');
 
+    const groupCount = unit.elements.length;
     const boundingSphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, densityTextureData.maxRadius);
-    const surface = TextureMesh.create(gv.vertexCount, 1, gv.vertexTexture, gv.groupTexture, gv.normalTexture, boundingSphere, textureMesh);
+    const surface = TextureMesh.create(gv.vertexCount, groupCount, gv.vertexTexture, gv.groupTexture, gv.normalTexture, boundingSphere, textureMesh);
     (surface.meta as GaussianSurfaceMeta).resolution = densityTextureData.resolution;
 
     return surface;
@@ -305,8 +306,9 @@ async function createStructureGaussianSurfaceTextureMesh(ctx: VisualContext, str
     const gv = extractIsosurface(ctx.webgl, densityTextureData.texture, densityTextureData.gridDim, densityTextureData.gridTexDim, densityTextureData.gridTexScale, densityTextureData.transform, isoLevel, false, true, axisOrder, buffer?.vertex, buffer?.group, buffer?.normal);
     if (isTimingMode) ctx.webgl.timer.markEnd('createStructureGaussianSurfaceTextureMesh');
 
+    const groupCount = structure.elementCount;
     const boundingSphere = Sphere3D.expand(Sphere3D(), structure.boundary.sphere, densityTextureData.maxRadius);
-    const surface = TextureMesh.create(gv.vertexCount, 1, gv.vertexTexture, gv.groupTexture, gv.normalTexture, boundingSphere, textureMesh);
+    const surface = TextureMesh.create(gv.vertexCount, groupCount, gv.vertexTexture, gv.groupTexture, gv.normalTexture, boundingSphere, textureMesh);
     (surface.meta as GaussianSurfaceMeta).resolution = densityTextureData.resolution;
 
     return surface;

src/mol-repr/volume/isosurface.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 David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -187,7 +187,8 @@ async function createVolumeIsosurfaceTextureMesh(ctx: VisualContext, volume: Vol
     const buffer = textureMesh?.doubleBuffer.get();
     const gv = extractIsosurface(ctx.webgl, texture, gridDimension, gridTexDim, gridTexScale, transform, isoLevel, value < 0, false, axisOrder, buffer?.vertex, buffer?.group, buffer?.normal);
 
-    const surface = TextureMesh.create(gv.vertexCount, 1, gv.vertexTexture, gv.groupTexture, gv.normalTexture, Volume.getBoundingSphere(volume), textureMesh);
+    const groupCount = volume.grid.cells.data.length;
+    const surface = TextureMesh.create(gv.vertexCount, groupCount, gv.vertexTexture, gv.groupTexture, gv.normalTexture, Volume.getBoundingSphere(volume), textureMesh);
 
     return surface;
 }

src/mol-repr/volume/representation.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>
  */
@@ -130,6 +130,7 @@ export function VolumeVisual<G extends Geometry, P extends VolumeParams & Geomet
                 if (newGeometry) {
                     ValueCell.updateIfChanged(renderObject.values.drawCount, Geometry.getDrawCount(newGeometry));
                     ValueCell.updateIfChanged(renderObject.values.uVertexCount, Geometry.getVertexCount(newGeometry));
+                    ValueCell.updateIfChanged(renderObject.values.uGroupCount, Geometry.getGroupCount(newGeometry));
                 } else {
                     throw new Error('expected geometry to be given');
                 }