/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Structure, StructureElement } from 'mol-model/structure'; import { ComplexVisual, VisualUpdateState } from '..'; import { RuntimeContext } from 'mol-task' import { Mesh } from '../../../geometry/mesh/mesh'; import { PickingId } from '../../../geometry/picking'; import { Loci, EmptyLoci } from 'mol-model/loci'; import { MeshBuilder } from '../../../geometry/mesh/mesh-builder'; import { Vec3, Mat4 } from 'mol-math/linear-algebra'; import { getSaccharideShape, SaccharideShapes } from 'mol-model/structure/structure/carbohydrates/constants'; import { LocationIterator } from '../../../util/location-iterator'; import { OrderedSet, Interval } from 'mol-data/int'; import { ComplexMeshVisual, ComplexMeshParams } from '../complex-visual'; import { SizeTheme, SizeThemeName, SizeThemeOptions } from 'mol-canvas3d/theme/size'; import { addSphere } from '../../../geometry/mesh/builder/sphere'; import { Box, PerforatedBox } from '../../../primitive/box'; import { OctagonalPyramid, PerforatedOctagonalPyramid } from '../../../primitive/pyramid'; import { Star } from '../../../primitive/star'; import { Octahedron, PerforatedOctahedron } from '../../../primitive/octahedron'; import { DiamondPrism, PentagonalPrism, HexagonalPrism } from '../../../primitive/prism'; import { SelectParam, NumberParam, paramDefaultValues } from 'mol-util/parameter'; const t = Mat4.identity() const sVec = Vec3.zero() const pd = Vec3.zero() const sideFactor = 1.75 * 2 * 0.806; // 0.806 == Math.cos(Math.PI / 4) const radiusFactor = 1.75 const box = Box() const perforatedBox = PerforatedBox() const octagonalPyramid = OctagonalPyramid() const perforatedOctagonalPyramid = PerforatedOctagonalPyramid() const star = Star({ outerRadius: 1, innerRadius: 0.5, thickness: 0.5, pointCount: 5 }) const octahedron = Octahedron() const perforatedOctahedron = PerforatedOctahedron() const diamondPrism = DiamondPrism() const pentagonalPrism = PentagonalPrism() const hexagonalPrism = HexagonalPrism() async function createCarbohydrateSymbolMesh(ctx: RuntimeContext, structure: Structure, props: CarbohydrateSymbolProps, mesh?: Mesh) { const builder = MeshBuilder.create(256, 128, mesh) const sizeTheme = SizeTheme({ name: props.sizeTheme, value: props.sizeValue }) const { detail } = props const carbohydrates = structure.carbohydrates const n = carbohydrates.elements.length const l = StructureElement.create() for (let i = 0; i < n; ++i) { const c = carbohydrates.elements[i]; const shapeType = getSaccharideShape(c.component.type) l.unit = c.unit l.element = c.unit.elements[c.anomericCarbon] const size = sizeTheme.size(l) const radius = size * radiusFactor const side = size * sideFactor const { center, normal, direction } = c.geometry Vec3.add(pd, center, direction) Mat4.targetTo(t, center, pd, normal) Mat4.setTranslation(t, center) builder.setGroup(i * 2) switch (shapeType) { case SaccharideShapes.FilledSphere: addSphere(builder, center, radius, detail) break; case SaccharideShapes.FilledCube: Mat4.scaleUniformly(t, t, side) builder.add(t, box) break; case SaccharideShapes.CrossedCube: Mat4.scaleUniformly(t, t, side) builder.add(t, perforatedBox) Mat4.mul(t, t, Mat4.rotZ90X180) builder.setGroup(i * 2 + 1) builder.add(t, perforatedBox) break; case SaccharideShapes.FilledCone: Mat4.scaleUniformly(t, t, side * 1.2) builder.add(t, octagonalPyramid) break case SaccharideShapes.DevidedCone: Mat4.scaleUniformly(t, t, side * 1.2) builder.add(t, perforatedOctagonalPyramid) Mat4.mul(t, t, Mat4.rotZ90) builder.setGroup(i * 2 + 1) builder.add(t, perforatedOctagonalPyramid) break case SaccharideShapes.FlatBox: Mat4.mul(t, t, Mat4.rotZY90) Mat4.scale(t, t, Vec3.set(sVec, side, side, side / 2)) builder.add(t, box) break case SaccharideShapes.FilledStar: Mat4.scaleUniformly(t, t, side) Mat4.mul(t, t, Mat4.rotZY90) builder.add(t, star) break case SaccharideShapes.FilledDiamond: Mat4.mul(t, t, Mat4.rotZY90) Mat4.scale(t, t, Vec3.set(sVec, side * 1.4, side * 1.4, side * 1.4)) builder.add(t, octahedron) break case SaccharideShapes.DividedDiamond: Mat4.mul(t, t, Mat4.rotZY90) Mat4.scale(t, t, Vec3.set(sVec, side * 1.4, side * 1.4, side * 1.4)) builder.add(t, perforatedOctahedron) Mat4.mul(t, t, Mat4.rotY90) builder.setGroup(i * 2 + 1) builder.add(t, perforatedOctahedron) break case SaccharideShapes.FlatDiamond: Mat4.mul(t, t, Mat4.rotZY90) Mat4.scale(t, t, Vec3.set(sVec, side, side / 2, side / 2)) builder.add(t, diamondPrism) break case SaccharideShapes.Pentagon: Mat4.mul(t, t, Mat4.rotZY90) Mat4.scale(t, t, Vec3.set(sVec, side, side, side / 2)) builder.add(t, pentagonalPrism) break case SaccharideShapes.FlatHexagon: default: Mat4.mul(t, t, Mat4.rotZYZ90) Mat4.scale(t, t, Vec3.set(sVec, side / 1.5, side , side / 2)) builder.add(t, hexagonalPrism) break } if (i % 10000 === 0 && ctx.shouldUpdate) { await ctx.update({ message: 'Carbohydrate symbols', current: i, max: n }); } } return builder.getMesh() } export const CarbohydrateSymbolParams = { ...ComplexMeshParams, sizeTheme: SelectParam('Size Theme', '', 'uniform', SizeThemeOptions), sizeValue: NumberParam('Size Value', '', 1, 0, 10, 0.1), detail: NumberParam('Sphere Detail', '', 0, 0, 3, 1), } export const DefaultCarbohydrateSymbolProps = paramDefaultValues(CarbohydrateSymbolParams) export type CarbohydrateSymbolProps = typeof DefaultCarbohydrateSymbolProps export function CarbohydrateSymbolVisual(): ComplexVisual { return ComplexMeshVisual({ defaultProps: DefaultCarbohydrateSymbolProps, createGeometry: createCarbohydrateSymbolMesh, createLocationIterator: CarbohydrateElementIterator, getLoci: getCarbohydrateLoci, mark: markCarbohydrate, setUpdateState: (state: VisualUpdateState, newProps: CarbohydrateSymbolProps, currentProps: CarbohydrateSymbolProps) => { state.createGeometry = newProps.detail !== currentProps.detail } }) } function CarbohydrateElementIterator(structure: Structure): LocationIterator { const carbElements = structure.carbohydrates.elements const groupCount = carbElements.length * 2 const instanceCount = 1 const location = StructureElement.create() function getLocation (groupIndex: number, instanceIndex: number) { const carb = carbElements[Math.floor(groupIndex / 2)] location.unit = carb.unit location.element = carb.anomericCarbon return location } function isSecondary (elementIndex: number, instanceIndex: number) { return (elementIndex % 2) === 1 } return LocationIterator(groupCount, instanceCount, getLocation, true, isSecondary) } function getCarbohydrateLoci(pickingId: PickingId, structure: Structure, id: number) { const { objectId, groupId } = pickingId if (id === objectId) { const carb = structure.carbohydrates.elements[Math.floor(groupId / 2)] const { unit } = carb const index = OrderedSet.indexOf(unit.elements, carb.anomericCarbon) if (index !== -1) { const indices = OrderedSet.ofSingleton(index as StructureElement.UnitIndex) return StructureElement.Loci([{ unit, indices }]) } } return EmptyLoci } function markCarbohydrate(loci: Loci, structure: Structure, apply: (interval: Interval) => boolean) { const { getElementIndex } = structure.carbohydrates let changed = false if (StructureElement.isLoci(loci)) { for (const e of loci.elements) { OrderedSet.forEach(e.indices, index => { const idx = getElementIndex(e.unit, e.unit.elements[index]) if (idx !== undefined) { if (apply(Interval.ofBounds(idx * 2, idx * 2 + 2))) changed = true } }) } } return changed }