/** * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { StructureElement } from './structure' import { Bond } from './structure/structure/unit/bonds' import { Shape, ShapeGroup } from './shape'; import { Sphere3D } from '../mol-math/geometry'; import { Vec3 } from '../mol-math/linear-algebra'; import { Structure } from './structure/structure'; import { PrincipalAxes } from '../mol-math/linear-algebra/matrix/principal-axes'; import { ParamDefinition } from '../mol-util/param-definition'; import { shallowEqual } from '../mol-util'; import { FiniteArray } from '../mol-util/type-helpers'; import { BoundaryHelper } from '../mol-math/geometry/boundary-helper'; import { stringToWords } from '../mol-util/string'; /** A Loci that includes every loci */ export const EveryLoci = { kind: 'every-loci' as 'every-loci' } export type EveryLoci = typeof EveryLoci export function isEveryLoci(x?: Loci): x is EveryLoci { return !!x && x.kind === 'every-loci'; } /** A Loci that is empty */ export const EmptyLoci = { kind: 'empty-loci' as 'empty-loci' } export type EmptyLoci = typeof EmptyLoci export function isEmptyLoci(x?: Loci): x is EmptyLoci { return !!x && x.kind === 'empty-loci'; } /** A generic data loci */ export interface DataLoci { readonly kind: 'data-loci', readonly tag: string readonly data: T, readonly elements: ReadonlyArray getBoundingSphere(boundingSphere: Sphere3D): Sphere3D getLabel(): string } export function isDataLoci(x?: Loci): x is DataLoci { return !!x && x.kind === 'data-loci'; } export function areDataLociEqual(a: DataLoci, b: DataLoci) { // use shallowEqual to allow simple data objects that are contructed on-the-fly if (!shallowEqual(a.data, b.data) || a.tag !== b.tag) return false if (a.elements.length !== b.elements.length) return false for (let i = 0, il = a.elements.length; i < il; ++i) { if (!shallowEqual(a.elements[i], b.elements[i])) return false } return true } export function isDataLociEmpty(loci: DataLoci) { return loci.elements.length === 0 ? true : false } export function DataLoci(tag: string, data: T, elements: ReadonlyArray, getBoundingSphere: DataLoci['getBoundingSphere'], getLabel: DataLoci['getLabel']): DataLoci { return { kind: 'data-loci', tag, data, elements, getBoundingSphere, getLabel } } export { Loci } type Loci = StructureElement.Loci | Structure.Loci | Bond.Loci | EveryLoci | EmptyLoci | DataLoci | Shape.Loci | ShapeGroup.Loci namespace Loci { export interface Bundle { loci: FiniteArray } const boundaryHelper = new BoundaryHelper('98'); export function getBundleBoundingSphere(bundle: Bundle): Sphere3D { const spheres = bundle.loci.map(l => getBoundingSphere(l)).filter(s => !!s) as Sphere3D[] boundaryHelper.reset(); for (const s of spheres) boundaryHelper.includeSphereStep(s.center, s.radius); boundaryHelper.finishedIncludeStep(); for (const s of spheres) boundaryHelper.radiusSphereStep(s.center, s.radius); return boundaryHelper.getSphere(); } export function areEqual(lociA: Loci, lociB: Loci) { if (isEveryLoci(lociA) && isEveryLoci(lociB)) return true if (isEmptyLoci(lociA) && isEmptyLoci(lociB)) return true if (isDataLoci(lociA) && isDataLoci(lociB)) { return areDataLociEqual(lociA, lociB) } if (Structure.isLoci(lociA) && Structure.isLoci(lociB)) { return Structure.areLociEqual(lociA, lociB) } if (StructureElement.Loci.is(lociA) && StructureElement.Loci.is(lociB)) { return StructureElement.Loci.areEqual(lociA, lociB) } if (Bond.isLoci(lociA) && Bond.isLoci(lociB)) { return Bond.areLociEqual(lociA, lociB) } if (Shape.isLoci(lociA) && Shape.isLoci(lociB)) { return Shape.areLociEqual(lociA, lociB) } if (ShapeGroup.isLoci(lociA) && ShapeGroup.isLoci(lociB)) { return ShapeGroup.areLociEqual(lociA, lociB) } return false } export function isEvery(loci?: Loci): loci is EveryLoci { return !!loci && loci.kind === 'every-loci'; } export function isEmpty(loci: Loci): loci is EmptyLoci { if (isEveryLoci(loci)) return false if (isEmptyLoci(loci)) return true if (isDataLoci(loci)) return isDataLociEmpty(loci) if (Structure.isLoci(loci)) return Structure.isLociEmpty(loci) if (StructureElement.Loci.is(loci)) return StructureElement.Loci.isEmpty(loci) if (Bond.isLoci(loci)) return Bond.isLociEmpty(loci) if (Shape.isLoci(loci)) return Shape.isLociEmpty(loci) if (ShapeGroup.isLoci(loci)) return ShapeGroup.isLociEmpty(loci) return false } export function remap(loci: Loci, data: T) { if (data instanceof Structure) { if (StructureElement.Loci.is(loci)) { loci = StructureElement.Loci.remap(loci, data) } else if (Structure.isLoci(loci)) { loci = Structure.remapLoci(loci, data) } else if (Bond.isLoci(loci)) { loci = Bond.remapLoci(loci, data) } } return loci } export function getBoundingSphere(loci: Loci, boundingSphere?: Sphere3D): Sphere3D | undefined { if (loci.kind === 'every-loci' || loci.kind === 'empty-loci') return void 0; if (!boundingSphere) boundingSphere = Sphere3D() if (loci.kind === 'structure-loci') { return Sphere3D.copy(boundingSphere, loci.structure.boundary.sphere) } else if (loci.kind === 'element-loci') { return Sphere3D.copy(boundingSphere, StructureElement.Loci.getBoundary(loci).sphere); } else if (loci.kind === 'bond-loci') { return Bond.getBoundingSphere(loci, boundingSphere) } else if (loci.kind === 'shape-loci') { return Sphere3D.copy(boundingSphere, loci.shape.geometry.boundingSphere) } else if (loci.kind === 'group-loci') { return ShapeGroup.getBoundingSphere(loci, boundingSphere) } else if (loci.kind === 'data-loci') { return loci.getBoundingSphere(boundingSphere) } } const tmpSphere3D = Sphere3D.zero() export function getCenter(loci: Loci, center?: Vec3): Vec3 | undefined { const boundingSphere = getBoundingSphere(loci, tmpSphere3D) return boundingSphere ? Vec3.copy(center || Vec3(), boundingSphere.center) : undefined } export function getPrincipalAxes(loci: Loci): PrincipalAxes | undefined { if (loci.kind === 'every-loci' || loci.kind === 'empty-loci') return void 0; if (loci.kind === 'structure-loci') { return StructureElement.Loci.getPrincipalAxes(Structure.toStructureElementLoci(loci.structure)) } else if (loci.kind === 'element-loci') { return StructureElement.Loci.getPrincipalAxes(loci) } else if (loci.kind === 'bond-loci') { // TODO return void 0; } else if (loci.kind === 'shape-loci') { // TODO return void 0; } else if (loci.kind === 'group-loci') { // TODO return void 0; } else if (loci.kind === 'data-loci') { // TODO maybe add loci.getPrincipalAxes()??? return void 0; } } // const Granularity = { 'element': (loci: Loci) => loci, 'residue': (loci: Loci) => { return StructureElement.Loci.is(loci) ? StructureElement.Loci.extendToWholeResidues(loci, true) : loci }, 'chain': (loci: Loci) => { return StructureElement.Loci.is(loci) ? StructureElement.Loci.extendToWholeChains(loci) : loci }, 'elementInstances': (loci: Loci) => { return StructureElement.Loci.is(loci) ? StructureElement.Loci.extendToAllInstances(loci) : loci }, 'residueInstances': (loci: Loci) => { return StructureElement.Loci.is(loci) ? StructureElement.Loci.extendToAllInstances(StructureElement.Loci.extendToWholeResidues(loci, true)) : loci }, 'chainInstances': (loci: Loci) => { return StructureElement.Loci.is(loci) ? StructureElement.Loci.extendToAllInstances(StructureElement.Loci.extendToWholeChains(loci)) : loci }, 'entity': (loci: Loci) => { return StructureElement.Loci.is(loci) ? StructureElement.Loci.extendToWholeEntities(loci) : loci }, 'model': (loci: Loci) => { return StructureElement.Loci.is(loci) ? StructureElement.Loci.extendToWholeModels(loci) : loci }, 'structure': (loci: Loci) => { return StructureElement.Loci.is(loci) ? Structure.toStructureElementLoci(loci.structure) : ShapeGroup.isLoci(loci) ? Shape.Loci(loci.shape) : loci }, } export type Granularity = keyof typeof Granularity export const GranularityOptions = ParamDefinition.objectToOptions(Granularity, k => { switch (k) { case 'element': return'Atom/Coarse Element' case 'structure': return'Structure/Shape' default: return stringToWords(k) } }); export function applyGranularity(loci: Loci, granularity: Granularity) { return Granularity[granularity](loci) } /** * Converts structure related loci to StructureElement.Loci and applies * granularity if given */ export function normalize(loci: Loci, granularity?: Granularity) { if (granularity !== 'element' && Bond.isLoci(loci)) { // convert Bond.Loci to a StructureElement.Loci so granularity can be applied loci = Bond.toStructureElementLoci(loci) } if (Structure.isLoci(loci)) { // convert to StructureElement.Loci loci = Structure.toStructureElementLoci(loci.structure) } if (StructureElement.Loci.is(loci)) { // ensure the root structure is used loci = StructureElement.Loci.remap(loci, loci.structure.root) } if (granularity) { // needs to be applied AFTER remapping to root loci = applyGranularity(loci, granularity) } return loci } }