diff --git a/README.md b/README.md
index 0ac60a18d27686a1c9e0550cdd91e84b653c6de9..c7a0e683f1167095371c524669fdecb88be37d88 100644
--- a/README.md
+++ b/README.md
@@ -51,17 +51,34 @@ This project builds on experience from previous solutions:
npm run watch-extra
### Build/watch mol-viewer
-Build:
+**Build**
npm run build
npm run build-viewer
-Watch:
+**Watch**
npm run watch
npm run watch-extra
npm run watch-viewer
+**Run**
+
+If not installed previously:
+
+ npm install -g http-server
+
+...or a similar solution.
+
+From the root of the project:
+
+ http-server -p PORT-NUMBER
+
+and navigate to `build/viewer`
+
+
+
+
## Contributing
Just open an issue or make a pull request. All contributions are welcome.
diff --git a/src/apps/viewer/index.tsx b/src/apps/viewer/index.tsx
index f828e597af544499d74c9c85afc8dea6e4bd7fd7..b4d3823d0bc0d8f2fe473fc73cf2e33b5b4ba2f6 100644
--- a/src/apps/viewer/index.tsx
+++ b/src/apps/viewer/index.tsx
@@ -22,6 +22,7 @@ import { EntityTree } from 'mol-app/ui/entity/tree';
import { EntityTreeController } from 'mol-app/controller/entity/tree';
import { TransformListController } from 'mol-app/controller/transform/list';
import { TransformList } from 'mol-app/ui/transform/list';
+import { SequenceView } from 'mol-app/ui/visualization/sequence-view';
const elm = document.getElementById('app')
if (!elm) throw new Error('Can not find element with id "app".')
@@ -45,6 +46,14 @@ targets[LayoutRegion.Bottom].components.push({
isStatic: true
});
+targets[LayoutRegion.Top].components.push({
+ key: 'molstar-sequence-view',
+ controller: ctx.components.sequenceView,
+ region: LayoutRegion.Top,
+ view: SequenceView,
+ isStatic: true
+});
+
targets[LayoutRegion.Main].components.push({
key: 'molstar-background-jobs',
controller: new JobsController(ctx, 'Background'),
diff --git a/src/mol-app/context/context.ts b/src/mol-app/context/context.ts
index 92a317aad2dc583dcf9f1f9051a6295c26536596..5c8fee555e120226afad3fc1ecf5e58c0ea95655 100644
--- a/src/mol-app/context/context.ts
+++ b/src/mol-app/context/context.ts
@@ -15,6 +15,7 @@ import { Stage } from 'mol-view/stage';
import { AnyTransform } from 'mol-view/state/transform';
import { BehaviorSubject } from 'rxjs';
import { AnyEntity } from 'mol-view/state/entity';
+import { SequenceViewController } from '../controller/visualization/sequence-view';
export class Settings {
private settings = new Map<string, any>();
@@ -35,11 +36,16 @@ export class Context {
logger = new Logger(this);
performance = new PerformanceMonitor();
- stage = new Stage();
+ stage = new Stage(this);
viewport = new ViewportController(this);
layout: LayoutController;
settings = new Settings();
+ // TODO: this is a temporary solution
+ components = {
+ sequenceView: new SequenceViewController(this)
+ };
+
currentEntity = new BehaviorSubject(undefined) as BehaviorSubject<AnyEntity | undefined>
currentTransforms = new BehaviorSubject([] as AnyTransform[])
diff --git a/src/mol-app/controller/visualization/sequence-view.ts b/src/mol-app/controller/visualization/sequence-view.ts
new file mode 100644
index 0000000000000000000000000000000000000000..17423f9806beef2b22a3eb3c4a4117eed3bf1534
--- /dev/null
+++ b/src/mol-app/controller/visualization/sequence-view.ts
@@ -0,0 +1,21 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import { shallowClone } from 'mol-util';
+import { Context } from '../../context/context'
+import { Controller } from '../controller';
+import { Structure } from 'mol-model/structure';
+
+export const DefaultSequenceViewState = {
+ structure: void 0 as (Structure | undefined)
+}
+export type SequenceViewState = typeof DefaultSequenceViewState
+
+export class SequenceViewController extends Controller<SequenceViewState> {
+ constructor(context: Context) {
+ super(context, shallowClone(DefaultSequenceViewState));
+ }
+}
\ No newline at end of file
diff --git a/src/mol-app/event/basic.ts b/src/mol-app/event/basic.ts
index 99cf366f9c83e66e05af729e3224d74ec7f252de..b87ea5c14eec10f8c2a7ff7161cd569221611bde 100644
--- a/src/mol-app/event/basic.ts
+++ b/src/mol-app/event/basic.ts
@@ -11,6 +11,7 @@ import { Dispatcher } from '../service/dispatcher'
import { LayoutState } from '../controller/layout';
import { ViewportOptions } from '../controller/visualization/viewport';
import { Job } from '../service/job';
+import { Element } from 'mol-model/structure'
const Lane = Dispatcher.Lane;
@@ -31,3 +32,7 @@ export namespace LayoutEvents {
export const SetState = Event.create<Partial<LayoutState>>('lm.cmd.Layout.SetState', Lane.Slow);
export const SetViewportOptions = Event.create<ViewportOptions>('bs.cmd.Layout.SetViewportOptions', Lane.Slow);
}
+
+export namespace InteractivityEvents {
+ export const HighlightElementLoci = Event.create<Element.Loci | undefined>('bs.Interactivity.HighlightElementLoci', Lane.Slow);
+}
diff --git a/src/mol-app/skin/components/sequence-view.scss b/src/mol-app/skin/components/sequence-view.scss
new file mode 100644
index 0000000000000000000000000000000000000000..2be5ea58067f9e28e888a0a5cc6ef7aa015dface
--- /dev/null
+++ b/src/mol-app/skin/components/sequence-view.scss
@@ -0,0 +1,8 @@
+.molstar-sequence-view-wrap {
+ position: absolute;
+ right: 0;
+ top: 0;
+ left: 0;
+ bottom: 0;
+ overflow: hidden;
+}
\ No newline at end of file
diff --git a/src/mol-app/skin/layout/common.scss b/src/mol-app/skin/layout/common.scss
index b84b69214b3468b2d165104c9a20c6ff0cf542c3..219de13b1086c2c6ecd7d3ac1d27b5007b1e97c8 100644
--- a/src/mol-app/skin/layout/common.scss
+++ b/src/mol-app/skin/layout/common.scss
@@ -23,7 +23,7 @@
overflow: hidden;
}
-.molstar-layout-main, .molstar-layout-bottom {
+.molstar-layout-main, .molstar-layout-bottom, .molstar-layout-top {
.molstar-layout-static {
left: 0;
right: 0;
diff --git a/src/mol-app/skin/ui.scss b/src/mol-app/skin/ui.scss
index 41e78fc7465ee379df02eb3565bcac082c6c4584..cd572232a6843ab134fca6b60e97568d8a4730ee 100644
--- a/src/mol-app/skin/ui.scss
+++ b/src/mol-app/skin/ui.scss
@@ -35,4 +35,5 @@
@import 'components/misc';
@import 'components/panel';
@import 'components/slider';
-@import 'components/viewport';
\ No newline at end of file
+@import 'components/viewport';
+@import 'components/sequence-view';
\ No newline at end of file
diff --git a/src/mol-app/ui/visualization/sequence-view.tsx b/src/mol-app/ui/visualization/sequence-view.tsx
new file mode 100644
index 0000000000000000000000000000000000000000..4105dea2ed580bf99d89cc0ecd6c309db2150876
--- /dev/null
+++ b/src/mol-app/ui/visualization/sequence-view.tsx
@@ -0,0 +1,84 @@
+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import * as React from 'react'
+import { View } from '../view';
+import { SequenceViewController } from '../../controller/visualization/sequence-view';
+import { Structure, StructureSequence, Queries, Selection } from 'mol-model/structure';
+import { Context } from '../../context/context';
+import { InteractivityEvents } from '../../event/basic';
+import { SyncRuntimeContext } from 'mol-task/execution/synchronous';
+
+export class SequenceView extends View<SequenceViewController, {}, {}> {
+ render() {
+ const s = this.controller.latestState.structure;
+ if (!s) return <div className='molstar-sequence-view-wrap'>No structure available.</div>;
+
+ const seqs = Structure.getModels(s)[0].sequence.sequences;
+ return <div className='molstar-sequence-view-wrap'>
+ {seqs.map((seq, i) => <EntitySequence key={i} ctx={this.controller.context} seq={seq} structure={s} /> )}
+ </div>;
+ }
+}
+
+function createQuery(entityId: string, label_seq_id: number) {
+ return Queries.generators.atoms({
+ entityTest: l => Queries.props.entity.id(l) === entityId,
+ residueTest: l => Queries.props.residue.label_seq_id(l) === label_seq_id
+ });
+}
+
+// TODO: this is really ineffective and should be done using a canvas.
+class EntitySequence extends React.Component<{ ctx: Context, seq: StructureSequence.Entity, structure: Structure }> {
+
+ async raiseInteractityEvent(seqId?: number) {
+ if (typeof seqId === 'undefined') {
+ InteractivityEvents.HighlightElementLoci.dispatch(this.props.ctx, void 0);
+ return;
+ }
+
+ const query = createQuery(this.props.seq.entityId, seqId);
+ const loci = Selection.toLoci(await query(this.props.structure, SyncRuntimeContext));
+ InteractivityEvents.HighlightElementLoci.dispatch(this.props.ctx, loci);
+ }
+
+
+ render() {
+ const { ctx, seq } = this.props;
+ const { offset, sequence } = seq.sequence;
+
+ const elems: JSX.Element[] = [];
+ for (let i = 0, _i = sequence.length; i < _i; i++) {
+ elems[elems.length] = <ResidueView ctx={ctx} seqId={offset + i} letter={sequence[i]} parent={this} key={i} />;
+ }
+
+ return <div style={{ wordWrap: 'break-word' }}>
+ <span style={{ fontWeight: 'bold' }}>{this.props.seq.entityId}:{offset} </span>
+ {elems}
+ </div>;
+ }
+}
+
+class ResidueView extends React.Component<{ ctx: Context, seqId: number, letter: string, parent: EntitySequence }, { isHighlighted: boolean }> {
+ state = { isHighlighted: false }
+
+ mouseEnter = () => {
+ this.setState({ isHighlighted: true });
+ this.props.parent.raiseInteractityEvent(this.props.seqId);
+ }
+
+ mouseLeave = () => {
+ this.setState({ isHighlighted: false });
+ this.props.parent.raiseInteractityEvent();
+ }
+
+ render() {
+ return <span onMouseEnter={this.mouseEnter} onMouseLeave={this.mouseLeave}
+ style={{ cursor: 'pointer', backgroundColor: this.state.isHighlighted ? 'yellow' : void 0 }}>
+ {this.props.letter}
+ </span>;
+ }
+}
\ No newline at end of file
diff --git a/src/mol-model/structure/model.ts b/src/mol-model/structure/model.ts
index 1704ab09282eb09ec1e30a442532e52dc80def63..0551a4c2098ebf6cb5ec74367fb37905d55b0500 100644
--- a/src/mol-model/structure/model.ts
+++ b/src/mol-model/structure/model.ts
@@ -8,5 +8,6 @@ import Model from './model/model'
import * as Types from './model/types'
import Format from './model/format'
import { ModelSymmetry } from './model/properties/symmetry'
+import StructureSequence from './model/properties/sequence'
-export { Model, Types, Format, ModelSymmetry }
\ No newline at end of file
+export { Model, Types, Format, ModelSymmetry, StructureSequence }
\ No newline at end of file
diff --git a/src/mol-model/structure/model/formats/mmcif/sequence.ts b/src/mol-model/structure/model/formats/mmcif/sequence.ts
index 06f0c888d9af880650668dfe69776c0308aae9ce..67e617ef3c172f9d525982fb250ecd23bc07f866 100644
--- a/src/mol-model/structure/model/formats/mmcif/sequence.ts
+++ b/src/mol-model/structure/model/formats/mmcif/sequence.ts
@@ -27,6 +27,7 @@ export function getSequence(cif: mmCIF, entities: Entities, hierarchy: AtomicHie
const { entity_id, num, mon_id } = cif.entity_poly_seq;
const byEntityKey: StructureSequence['byEntityKey'] = {};
+ const sequences: StructureSequence.Entity[] = [];
const count = entity_id.rowCount;
let i = 0;
@@ -38,14 +39,17 @@ export function getSequence(cif: mmCIF, entities: Entities, hierarchy: AtomicHie
const id = entity_id.value(start);
const _compId = Column.window(mon_id, start, i);
const _num = Column.window(num, start, i);
+ const entityKey = entities.getEntityIndex(id);
- byEntityKey[entities.getEntityIndex(id)] = {
+ byEntityKey[entityKey] = {
entityId: id,
compId: _compId,
num: _num,
sequence: Sequence.ofResidueNames(_compId, _num)
};
+
+ sequences.push(byEntityKey[entityKey]);
}
- return { byEntityKey };
+ return { byEntityKey, sequences };
}
\ No newline at end of file
diff --git a/src/mol-model/structure/model/properties/sequence.ts b/src/mol-model/structure/model/properties/sequence.ts
index a2f53c56df7c790bbbacadc67e1d28a4f983a6ac..3cd6e601a704acb142ee34472deecbb2c54a7d84 100644
--- a/src/mol-model/structure/model/properties/sequence.ts
+++ b/src/mol-model/structure/model/properties/sequence.ts
@@ -10,6 +10,7 @@ import { Entities } from './common';
import { Sequence } from '../../../sequence';
interface StructureSequence {
+ readonly sequences: ReadonlyArray<StructureSequence.Entity>,
readonly byEntityKey: { [key: number]: StructureSequence.Entity }
}
@@ -27,6 +28,7 @@ namespace StructureSequence {
const { chainSegments, residueSegments } = hierarchy
const byEntityKey: StructureSequence['byEntityKey'] = { };
+ const sequences: StructureSequence.Entity[] = [];
for (let cI = 0, _cI = hierarchy.chains._rowCount; cI < _cI; cI++) {
const entityKey = hierarchy.entityKey[cI];
@@ -52,9 +54,11 @@ namespace StructureSequence {
num,
sequence: Sequence.ofResidueNames(compId, num)
};
+
+ sequences.push(byEntityKey[entityKey]);
}
- return { byEntityKey }
+ return { byEntityKey, sequences };
}
}
diff --git a/src/mol-model/structure/query/selection.ts b/src/mol-model/structure/query/selection.ts
index a1fc34f2a0e6f741a667aa97c2af2fcd7ec7a9c2..0aaa01922dc0f82ca9626e9ba9b0d258125ec742 100644
--- a/src/mol-model/structure/query/selection.ts
+++ b/src/mol-model/structure/query/selection.ts
@@ -5,8 +5,9 @@
*/
import { HashSet } from 'mol-data/generic'
-import { Structure } from '../structure'
+import { Structure, Element, Unit } from '../structure'
import { structureUnion } from './utils/structure';
+import { SortedArray } from 'mol-data/int';
// A selection is a pair of a Structure and a sequence of unique AtomSets
type Selection = Selection.Singletons | Selection.Sequence
@@ -34,6 +35,16 @@ namespace Selection {
return structureUnion(sel.source, sel.structures);
}
+ export function toLoci(sel: Selection): Element.Loci {
+ const loci: { unit: Unit, indices: SortedArray }[] = [];
+
+ for (const unit of unionStructure(sel).units) {
+ loci[loci.length] = { unit, indices: SortedArray.indicesOf(sel.source.unitMap.get(unit.id).elements, unit.elements) }
+ }
+
+ return Element.Loci(loci);
+ }
+
export interface Builder {
add(structure: Structure): void,
getSelection(): Selection
diff --git a/src/mol-view/stage.ts b/src/mol-view/stage.ts
index af44bda4bf3e7f202db99f95f6f971f8ef7b347b..ae1757971fa9f1815be9363065b42e8d7e53e1d7 100644
--- a/src/mol-view/stage.ts
+++ b/src/mol-view/stage.ts
@@ -10,6 +10,7 @@ import { Progress } from 'mol-task';
import { MmcifUrlToModel, ModelToStructure, StructureToSpacefill, StructureToBond } from './state/transform';
import { UrlEntity } from './state/entity';
import { SpacefillProps } from 'mol-geo/representation/structure/spacefill';
+import { Context } from 'mol-app/context/context';
// export const ColorTheme = {
// 'atom-index': {},
@@ -30,7 +31,7 @@ export class Stage {
viewer: Viewer
ctx = new StateContext(Progress.format)
- constructor() {
+ constructor(public globalContext: Context) {
}
@@ -48,6 +49,8 @@ export class Stage {
const structureEntity = await ModelToStructure.apply(this.ctx, modelEntity)
StructureToSpacefill.apply(this.ctx, structureEntity, spacefillProps)
StructureToBond.apply(this.ctx, structureEntity, spacefillProps) // TODO props
+
+ this.globalContext.components.sequenceView.setState({ structure: structureEntity.value });
}
loadPdbid (pdbid: string) {