/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose <alexander.rose@weirdbyte.de> */ import { Link, Structure, StructureElement } from 'mol-model/structure'; import { ComplexVisual } from '../index'; import { VisualUpdateState } from '../../util'; import { LinkCylinderProps, createLinkCylinderMesh, LinkIterator, LinkCylinderParams } from './util/link'; import { Vec3 } from 'mol-math/linear-algebra'; import { Loci, EmptyLoci } from 'mol-model/loci'; import { ComplexMeshVisual, ComplexMeshParams } from '../complex-visual'; import { Interval } from 'mol-data/int'; import { SizeTheme, SizeThemeName, SizeThemeOptions } from 'mol-theme/size'; import { BitFlags } from 'mol-util'; import { ParamDefinition as PD } from 'mol-util/param-definition'; import { Mesh } from 'mol-geo/geometry/mesh/mesh'; import { PickingId } from 'mol-geo/geometry/picking'; import { VisualContext } from 'mol-repr'; async function createInterUnitLinkCylinderMesh(ctx: VisualContext, structure: Structure, props: LinkCylinderProps, mesh?: Mesh) { const links = structure.links const { bondCount, bonds } = links if (!bondCount) return Mesh.createEmpty(mesh) const sizeTheme = SizeTheme({ name: props.sizeTheme, value: props.sizeValue, factor: props.sizeFactor }) const location = StructureElement.create() const builderProps = { linkCount: bondCount, referencePosition: (edgeIndex: number) => null, // TODO position: (posA: Vec3, posB: Vec3, edgeIndex: number) => { const b = bonds[edgeIndex] const uA = b.unitA, uB = b.unitB uA.conformation.position(uA.elements[b.indexA], posA) uB.conformation.position(uB.elements[b.indexB], posB) }, order: (edgeIndex: number) => bonds[edgeIndex].order, flags: (edgeIndex: number) => BitFlags.create(bonds[edgeIndex].flag), radius: (edgeIndex: number) => { const b = bonds[edgeIndex] location.unit = b.unitA location.element = b.unitA.elements[b.indexA] return sizeTheme.size(location) } } return createLinkCylinderMesh(ctx, builderProps, props, mesh) } export const InterUnitLinkParams = { ...ComplexMeshParams, ...LinkCylinderParams, sizeTheme: PD.Select<SizeThemeName>('Size Theme', '', 'physical', SizeThemeOptions), sizeValue: PD.Numeric('Size Value', '', 0.2, 0, 10, 0.1), sizeFactor: PD.Numeric('Size Factor', '', 1, 0, 10, 0.1), } export const DefaultInterUnitLinkProps = PD.getDefaultValues(InterUnitLinkParams) export type InterUnitLinkProps = typeof DefaultInterUnitLinkProps export function InterUnitLinkVisual(): ComplexVisual<InterUnitLinkProps> { return ComplexMeshVisual<InterUnitLinkProps>({ defaultProps: DefaultInterUnitLinkProps, createGeometry: createInterUnitLinkCylinderMesh, createLocationIterator: LinkIterator.fromStructure, getLoci: getLinkLoci, mark: markLink, setUpdateState: (state: VisualUpdateState, newProps: InterUnitLinkProps, currentProps: InterUnitLinkProps) => { state.createGeometry = newProps.radialSegments !== currentProps.radialSegments } }) } function getLinkLoci(pickingId: PickingId, structure: Structure, id: number) { const { objectId, groupId } = pickingId if (id === objectId) { const bond = structure.links.bonds[groupId] return Link.Loci([ Link.Location( bond.unitA, bond.indexA as StructureElement.UnitIndex, bond.unitB, bond.indexB as StructureElement.UnitIndex ) ]) } return EmptyLoci } function markLink(loci: Loci, structure: Structure, apply: (interval: Interval) => boolean) { let changed = false if (Link.isLoci(loci)) { for (const b of loci.links) { const idx = structure.links.getBondIndex(b.aIndex, b.aUnit, b.bIndex, b.bUnit) if (idx !== -1) { if (apply(Interval.ofSingleton(idx))) changed = true } } } return changed }