/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose * @author David Sehnal */ // TODO multiple cylinders for higher bond orders import { ValueCell } from 'mol-util/value-cell' import { RenderObject, createMeshRenderObject, MeshRenderObject } from 'mol-gl/render-object' import { Unit, Element, Link } from 'mol-model/structure'; import { UnitsRepresentation, DefaultStructureProps } from './index'; import { Task } from 'mol-task' import { createTransforms } from './utils'; import { fillSerial } from 'mol-gl/renderable/util'; import { RenderableState, MeshValues } from 'mol-gl/renderable'; import { getMeshData } from '../../util/mesh-data'; import { Mesh } from '../../shape/mesh'; import { PickingId } from '../../util/picking'; import { MeshBuilder } from '../../shape/mesh-builder'; import { Vec3, Mat4 } from 'mol-math/linear-algebra'; import { createUniformColor } from '../../util/color-data'; import { defaults } from 'mol-util'; import { Loci, isEveryLoci, EmptyLoci } from 'mol-model/loci'; import { MarkerAction, applyMarkerAction, createMarkers } from '../../util/marker-data'; function createBondMesh(unit: Unit, mesh?: Mesh) { return Task.create('Cylinder mesh', async ctx => { if (!Unit.isAtomic(unit)) return Mesh.createEmpty(mesh) const elements = unit.elements; const bonds = unit.links const { edgeCount, a, b } = bonds if (!edgeCount) return Mesh.createEmpty(mesh) // TODO calculate vertextCount properly const vertexCount = 32 * edgeCount const meshBuilder = MeshBuilder.create(vertexCount, vertexCount / 2, mesh) const va = Vec3.zero() const vb = Vec3.zero() const vt = Vec3.zero() const m = Mat4.identity() const { x, y, z } = unit.conformation const l = Element.Location() l.unit = unit for (let edgeIndex = 0, _eI = edgeCount * 2; edgeIndex < _eI; ++edgeIndex) { const aI = elements[a[edgeIndex]], bI = elements[b[edgeIndex]]; // each edge is included twice because of the "adjacency list" structure // keep only the 1st occurence. if (aI >= bI) continue; va[0] = x(aI); va[1] = y(aI); va[2] = z(aI) vb[0] = x(bI); vb[1] = y(bI); vb[2] = z(bI) Vec3.scale(vt, Vec3.add(vt, va, vb), 0.5) Vec3.makeRotation(m, Vec3.create(0, 1, 0), Vec3.sub(vb, vb, va)) Mat4.setTranslation(m, vt) meshBuilder.setId(edgeIndex) meshBuilder.addCylinder(m, { radiusTop: 0.2, radiusBottom: 0.2 }) if (edgeIndex % 10000 === 0 && ctx.shouldUpdate) { await ctx.update({ message: 'Cylinder mesh', current: edgeIndex, max: edgeCount }); } } return meshBuilder.getMesh() }) } export const DefaultBondProps = { ...DefaultStructureProps, flipSided: false, flatShaded: false, } export type BondProps = Partial export default function BondUnitsRepresentation(): UnitsRepresentation { const renderObjects: RenderObject[] = [] let cylinders: MeshRenderObject let currentProps: typeof DefaultBondProps let mesh: Mesh let currentGroup: Unit.SymmetryGroup // let vertexMap: VertexMap return { renderObjects, create(group: Unit.SymmetryGroup, props: BondProps = {}) { currentProps = Object.assign({}, DefaultBondProps, props) return Task.create('Bond.create', async ctx => { renderObjects.length = 0 // clear currentGroup = group const unit = group.units[0] const elementCount = Unit.isAtomic(unit) ? unit.links.edgeCount * 2 : 0 const instanceCount = group.units.length mesh = await createBondMesh(unit).runAsChild(ctx, 'Computing bond mesh') // console.log(mesh) // vertexMap = VertexMap.fromMesh(mesh) await ctx.update('Computing bond transforms'); const transforms = createTransforms(group) await ctx.update('Computing bond colors'); const color = createUniformColor({ value: 0xFF0000 }) await ctx.update('Computing bond marks'); const marker = createMarkers(instanceCount * elementCount) const values: MeshValues = { ...getMeshData(mesh), aTransform: transforms, aInstanceId: ValueCell.create(fillSerial(new Float32Array(instanceCount))), ...color, ...marker, uAlpha: ValueCell.create(defaults(props.alpha, 1.0)), uInstanceCount: ValueCell.create(instanceCount), uElementCount: ValueCell.create(elementCount), elements: mesh.indexBuffer, drawCount: ValueCell.create(mesh.triangleCount * 3), instanceCount: ValueCell.create(instanceCount), dDoubleSided: ValueCell.create(defaults(props.doubleSided, true)), dFlatShaded: ValueCell.create(defaults(props.flatShaded, false)), dFlipSided: ValueCell.create(defaults(props.flipSided, false)), dUseFog: ValueCell.create(defaults(props.useFog, true)), } const state: RenderableState = { depthMask: defaults(props.depthMask, true), visible: defaults(props.visible, true) } cylinders = createMeshRenderObject(values, state) renderObjects.push(cylinders) }) }, update(props: BondProps) { const newProps = Object.assign({}, currentProps, props) return Task.create('Bond.update', async ctx => { if (!cylinders) return false // TODO ValueCell.updateIfChanged(cylinders.values.uAlpha, newProps.alpha) ValueCell.updateIfChanged(cylinders.values.dDoubleSided, newProps.doubleSided) ValueCell.updateIfChanged(cylinders.values.dFlipSided, newProps.flipSided) ValueCell.updateIfChanged(cylinders.values.dFlatShaded, newProps.flatShaded) cylinders.state.visible = newProps.visible cylinders.state.depthMask = newProps.depthMask return true }) }, getLoci(pickingId: PickingId) { const { objectId, instanceId, elementId } = pickingId const unit = currentGroup.units[instanceId] if (cylinders.id === objectId && Unit.isAtomic(unit)) { return Link.Loci([{ aUnit: unit, aIndex: unit.links.a[elementId], bUnit: unit, bIndex: unit.links.b[elementId] }]) } return EmptyLoci }, mark(loci: Loci, action: MarkerAction) { const group = currentGroup const tMarker = cylinders.values.tMarker const unit = group.units[0] if (!Unit.isAtomic(unit)) return const elementCount = unit.links.edgeCount * 2 const instanceCount = group.units.length let changed = false const array = tMarker.ref.value.array if (isEveryLoci(loci)) { applyMarkerAction(array, 0, elementCount * instanceCount, action) changed = true } else if (Link.isLoci(loci)) { for (const b of loci.links) { const unitIdx = Unit.findUnitById(b.aUnit.id, group.units) if (unitIdx !== -1) { const _idx = unit.links.getEdgeIndex(b.aIndex, b.bIndex) if (_idx !== -1) { const idx = _idx if (applyMarkerAction(array, idx, idx + 1, action) && !changed) { changed = true } } } } } else { return } if (changed) { ValueCell.update(tMarker, tMarker.ref.value) } } } }