/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose <alexander.rose@weirdbyte.de> */ import { Model, Structure } from 'mol-model/structure'; import { CartoonRepresentation } from 'mol-geo/representation/structure/representation/cartoon'; import { BallAndStickRepresentation } from 'mol-geo/representation/structure/representation/ball-and-stick'; import { getStructureFromModel } from './util'; import { AssemblySymmetry } from 'mol-model-props/rcsb/symmetry'; import { ShapeRepresentation, ShapeProps } from 'mol-geo/representation/shape'; import { getAxesShape } from './assembly-symmetry'; import Viewer from 'mol-view/viewer'; export interface StructureView { readonly label: string readonly models: ReadonlyArray<Model> readonly structure: Structure | undefined readonly assemblySymmetry: AssemblySymmetry | undefined readonly cartoon: CartoonRepresentation readonly ballAndStick: BallAndStickRepresentation readonly axes: ShapeRepresentation<ShapeProps> readonly modelId: number readonly assemblyId: string readonly symmetryFeatureId: number setModel(modelId: number): Promise<void> getModelIds(): { id: number, label: string }[] setAssembly(assemblyId: string): Promise<void> getAssemblyIds(): { id: string, label: string }[] setSymmetryFeature(symmetryFeatureId: number): Promise<void> getSymmetryFeatureIds(): { id: number, label: string }[] destroy: () => void } interface StructureViewProps { assemblyId?: string symmetryFeatureId?: number } export async function StructureView(viewer: Viewer, models: ReadonlyArray<Model>, props: StructureViewProps = {}): Promise<StructureView> { const cartoon = CartoonRepresentation() const ballAndStick = BallAndStickRepresentation() const axes = ShapeRepresentation() let label: string let model: Model | undefined let assemblySymmetry: AssemblySymmetry | undefined let structure: Structure | undefined let modelId: number let assemblyId: string let symmetryFeatureId: number async function setModel(newModelId: number, newAssemblyId?: string, newSymmetryFeatureId?: number) { console.log('setModel', newModelId) modelId = newModelId model = models[modelId] await AssemblySymmetry.attachFromCifOrAPI(model) assemblySymmetry = AssemblySymmetry.get(model) await setAssembly(newAssemblyId, newSymmetryFeatureId) } function getModelIds() { const modelIds: { id: number, label: string }[] = [] models.forEach((m, i) => { modelIds.push({ id: i, label: `${i}: ${m.label} #${m.modelNum}` }) }) return modelIds } async function setAssembly(newAssemblyId?: string, newSymmetryFeatureId?: number) { console.log('setAssembly', newAssemblyId) if (newAssemblyId !== undefined) { assemblyId = newAssemblyId } else if (model && model.symmetry.assemblies.length) { assemblyId = model.symmetry.assemblies[0].id } else if (model) { assemblyId = '0' } else { assemblyId = '-1' } await getStructure() await setSymmetryFeature(newSymmetryFeatureId) } function getAssemblyIds() { const assemblyIds: { id: string, label: string }[] = [ { id: '0', label: '0: model' } ] if (model) model.symmetry.assemblies.forEach(a => { assemblyIds.push({ id: a.id, label: `${a.id}: ${a.details}` }) }) return assemblyIds } async function setSymmetryFeature(newSymmetryFeatureId?: number) { console.log('setSymmetryFeature', newSymmetryFeatureId) if (newSymmetryFeatureId !== undefined) { symmetryFeatureId = newSymmetryFeatureId } else if (assemblySymmetry) { const f = assemblySymmetry.getFeatures(assemblyId) if (f._rowCount) { symmetryFeatureId = f.id.value(0) } else { symmetryFeatureId = -1 } } else { symmetryFeatureId = -1 } await createSymmetryRepr() } function getSymmetryFeatureIds() { const symmetryFeatureIds: { id: number, label: string }[] = [] if (assemblySymmetry) { const symmetryFeatures = assemblySymmetry.getFeatures(assemblyId) for (let i = 0, il = symmetryFeatures._rowCount; i < il; ++i) { const id = symmetryFeatures.id.value(i) const symmetry = symmetryFeatures.symmetry_value.value(i) const type = symmetryFeatures.type.value(i) const stoichiometry = symmetryFeatures.stoichiometry_value.value(i) const label = `${id}: ${symmetry} ${type} ${stoichiometry}` symmetryFeatureIds.push({ id, label }) } } return symmetryFeatureIds } async function getStructure() { if (model) structure = await getStructureFromModel(model, assemblyId) if (model && structure) { label = `${model.label} - Assembly ${assemblyId}` } else { label = '' } await createStructureRepr() } async function createStructureRepr() { if (structure) { console.log('createStructureRepr') await cartoon.createOrUpdate({ colorTheme: { name: 'chain-id' }, sizeTheme: { name: 'uniform', value: 0.2 }, useFog: false // TODO fog not working properly }, structure).run() await ballAndStick.createOrUpdate({ colorTheme: { name: 'element-symbol' }, sizeTheme: { name: 'uniform', value: 0.1 }, useFog: false // TODO fog not working properly }, structure).run() viewer.center(structure.boundary.sphere.center) } else { cartoon.destroy() ballAndStick.destroy() } viewer.add(cartoon) viewer.add(ballAndStick) } async function createSymmetryRepr() { if (assemblySymmetry) { const features = assemblySymmetry.getFeatures(assemblyId) if (features._rowCount) { const axesShape = getAxesShape(symmetryFeatureId, assemblySymmetry) if (axesShape) { // getClusterColorTheme(symmetryFeatureId, assemblySymmetry) await axes.createOrUpdate({ colorTheme: { name: 'shape-group' }, // colorTheme: { name: 'uniform', value: Color(0xFFCC22) }, useFog: false // TODO fog not working properly }, axesShape).run() } else { axes.destroy() } } else { axes.destroy() } } else { axes.destroy() } viewer.add(axes) viewer.requestDraw() } await setModel(0, props.assemblyId, props.symmetryFeatureId) return { get label() { return label }, models, get structure() { return structure }, get assemblySymmetry() { return assemblySymmetry }, cartoon, ballAndStick, axes, get modelId() { return modelId }, get assemblyId() { return assemblyId }, get symmetryFeatureId() { return symmetryFeatureId }, setModel, getModelIds, setAssembly, getAssemblyIds, setSymmetryFeature, getSymmetryFeatureIds, destroy: () => { viewer.remove(cartoon) viewer.remove(ballAndStick) viewer.remove(axes) viewer.requestDraw() cartoon.destroy() ballAndStick.destroy() axes.destroy() } } } // // create new structure via query // const q1 = Q.generators.atoms({ // residueTest: qtx => SP.residue.label_seq_id(qtx.element) < 7 // }); // const newStructure = StructureSelection.unionStructure(await StructureQuery.run(q1, structure)); // // ball+stick for new structure // const newBallStickRepr = BallAndStickRepresentation() // await newBallStickRepr.create(newStructure, { // colorTheme: { name: 'element-symbol' }, // sizeTheme: { name: 'uniform', value: 0.1 }, // useFog: false // TODO fog not working properly // }).run() // viewer.add(newBallStickRepr) // // create a mesh // const meshBuilder = MeshBuilder.create(256, 128) // const colors: Color[] = [] // const labels: string[] = [] // // red sphere // meshBuilder.setGroup(0) // colors[0] = Color(0xFF2233) // labels[0] = 'red sphere' // addSphere(meshBuilder, Vec3.create(0, 0, 0), 4, 2) // // green cube // meshBuilder.setGroup(1) // colors[1] = Color(0x2233FF) // labels[1] = 'blue cube' // const t = Mat4.identity() // Mat4.fromTranslation(t, Vec3.create(10, 0, 0)) // Mat4.scale(t, t, Vec3.create(3, 3, 3)) // meshBuilder.add(t, Box()) // const mesh = meshBuilder.getMesh() // const mesh = getObjFromUrl('mesh.obj') // // create shape from mesh // const shape = Shape.create('myShape', mesh, colors, labels) // // add representation from shape // const customRepr = ShapeRepresentation() // await customRepr.create(shape, { // colorTheme: { name: 'shape-group' }, // // colorTheme: { name: 'uniform', value: Color(0xFFCC22) }, // useFog: false // TODO fog not working properly // }).run() // viewer.add(customRepr)