/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose <alexander.rose@weirdbyte.de> * @author David Sehnal <david.sehnal@gmail.com> */ import { Unit, Link, StructureElement, Structure } from 'mol-model/structure'; import { UnitsVisual } from '../representation'; import { VisualUpdateState } from '../../util'; import { createLinkCylinderMesh, LinkIterator, LinkCylinderParams } from './util/link'; import { Vec3 } from 'mol-math/linear-algebra'; import { Loci, EmptyLoci } from 'mol-model/loci'; import { UnitsMeshVisual, UnitsMeshParams, StructureGroup } from '../units-visual'; import { Interval, OrderedSet } from 'mol-data/int'; 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/representation'; import { Theme } from 'mol-theme/theme'; async function createIntraUnitLinkCylinderMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: PD.Values<IntraUnitLinkParams>, mesh?: Mesh) { if (!Unit.isAtomic(unit)) return Mesh.createEmpty(mesh) const location = StructureElement.create(unit) const elements = unit.elements; const links = unit.links const { edgeCount, a, b, edgeProps, offset } = links const { order: _order, flags: _flags } = edgeProps const { sizeFactor, sizeAspectRatio } = props if (!edgeCount) return Mesh.createEmpty(mesh) const vRef = Vec3.zero() const pos = unit.conformation.invariantPosition const builderProps = { linkCount: edgeCount * 2, referencePosition: (edgeIndex: number) => { let aI = a[edgeIndex], bI = b[edgeIndex]; if (aI > bI) [aI, bI] = [bI, aI] for (let i = offset[aI], il = offset[aI + 1]; i < il; ++i) { if (b[i] !== bI) return pos(elements[b[i]], vRef) } for (let i = offset[bI], il = offset[bI + 1]; i < il; ++i) { if (a[i] !== aI) return pos(elements[a[i]], vRef) } return null }, position: (posA: Vec3, posB: Vec3, edgeIndex: number) => { pos(elements[a[edgeIndex]], posA) pos(elements[b[edgeIndex]], posB) }, order: (edgeIndex: number) => _order[edgeIndex], flags: (edgeIndex: number) => BitFlags.create(_flags[edgeIndex]), radius: (edgeIndex: number) => { location.element = elements[a[edgeIndex]] return theme.size.size(location) * sizeFactor * sizeAspectRatio } } return createLinkCylinderMesh(ctx, builderProps, props, mesh) } export const IntraUnitLinkParams = { ...UnitsMeshParams, ...LinkCylinderParams, sizeFactor: PD.Numeric(0.3, { min: 0, max: 10, step: 0.01 }), sizeAspectRatio: PD.Numeric(2/3, { min: 0, max: 3, step: 0.01 }), } export type IntraUnitLinkParams = typeof IntraUnitLinkParams export function IntraUnitLinkVisual(): UnitsVisual<IntraUnitLinkParams> { return UnitsMeshVisual<IntraUnitLinkParams>({ defaultProps: PD.getDefaultValues(IntraUnitLinkParams), createGeometry: createIntraUnitLinkCylinderMesh, createLocationIterator: LinkIterator.fromGroup, getLoci: getLinkLoci, mark: markLink, setUpdateState: (state: VisualUpdateState, newProps: PD.Values<IntraUnitLinkParams>, currentProps: PD.Values<IntraUnitLinkParams>) => { state.createGeometry = ( newProps.sizeFactor !== currentProps.sizeFactor || newProps.sizeAspectRatio !== currentProps.sizeAspectRatio || newProps.radialSegments !== currentProps.radialSegments || newProps.linkScale !== currentProps.linkScale || newProps.linkSpacing !== currentProps.linkSpacing ) } }) } function getLinkLoci(pickingId: PickingId, structureGroup: StructureGroup, id: number) { const { objectId, instanceId, groupId } = pickingId if (id === objectId) { const { structure, group } = structureGroup const unit = group.units[instanceId] if (Unit.isAtomic(unit)) { return Link.Loci(structure, [ Link.Location( unit, unit.links.a[groupId] as StructureElement.UnitIndex, unit, unit.links.b[groupId] as StructureElement.UnitIndex ), Link.Location( unit, unit.links.b[groupId] as StructureElement.UnitIndex, unit, unit.links.a[groupId] as StructureElement.UnitIndex ) ]) } } return EmptyLoci } function markLink(loci: Loci, structureGroup: StructureGroup, apply: (interval: Interval) => boolean) { let changed = false if (Link.isLoci(loci)) { const { structure, group } = structureGroup if (loci.structure !== structure) return false const unit = group.units[0] if (!Unit.isAtomic(unit)) return false const groupCount = unit.links.edgeCount * 2 for (const b of loci.links) { const unitIdx = group.unitIndexMap.get(b.aUnit.id) if (unitIdx !== undefined) { const idx = unit.links.getDirectedEdgeIndex(b.aIndex, b.bIndex) if (idx !== -1) { if (apply(Interval.ofSingleton(unitIdx * groupCount + idx))) changed = true } } } } else if (StructureElement.isLoci(loci)) { const { structure, group } = structureGroup if (loci.structure !== structure) return false const unit = group.units[0] if (!Unit.isAtomic(unit)) return false const groupCount = unit.links.edgeCount * 2 for (const e of loci.elements) { const unitIdx = group.unitIndexMap.get(e.unit.id) if (unitIdx !== undefined) { const { offset, b } = unit.links OrderedSet.forEach(e.indices, v => { for (let t = offset[v], _t = offset[v + 1]; t < _t; t++) { if (OrderedSet.has(e.indices, b[t])) { if (apply(Interval.ofSingleton(unitIdx * groupCount + t))) changed = true } } }) } } } return changed }