/** * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Unit, Structure, StructureElement } from '../../../mol-model/structure'; import { Vec3 } from '../../../mol-math/linear-algebra'; import { Loci, EmptyLoci } from '../../../mol-model/loci'; import { Interval, OrderedSet, SortedArray } from '../../../mol-data/int'; 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/visual'; import { Theme } from '../../../mol-theme/theme'; import { InteractionsProvider } from '../interactions'; import { createLinkCylinderMesh, LinkCylinderParams, LinkStyle } from '../../../mol-repr/structure/visual/util/link'; import { UnitsMeshParams, UnitsVisual, UnitsMeshVisual } from '../../../mol-repr/structure/units-visual'; import { VisualUpdateState } from '../../../mol-repr/util'; import { LocationIterator } from '../../../mol-geo/util/location-iterator'; import { Interactions } from '../interactions/interactions'; import { InteractionFlag } from '../interactions/common'; import { Sphere3D } from '../../../mol-math/geometry'; import { StructureGroup } from '../../../mol-repr/structure/visual/util/common'; async function createIntraUnitInteractionsCylinderMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: PD.Values, mesh?: Mesh) { if (!Unit.isAtomic(unit)) return Mesh.createEmpty(mesh); const { child } = structure; const childUnit = child?.unitMap.get(unit.id); if (child && !childUnit) return Mesh.createEmpty(mesh); const location = StructureElement.Location.create(structure, unit); const interactions = InteractionsProvider.get(structure).value!; const features = interactions.unitsFeatures.get(unit.id); const contacts = interactions.unitsContacts.get(unit.id); const { x, y, z, members, offsets } = features; const { edgeCount, a, b, edgeProps: { flag } } = contacts; const { sizeFactor } = props; if (!edgeCount) return Mesh.createEmpty(mesh); const builderProps = { linkCount: edgeCount * 2, position: (posA: Vec3, posB: Vec3, edgeIndex: number) => { Vec3.set(posA, x[a[edgeIndex]], y[a[edgeIndex]], z[a[edgeIndex]]); Vec3.set(posB, x[b[edgeIndex]], y[b[edgeIndex]], z[b[edgeIndex]]); }, style: (edgeIndex: number) => LinkStyle.Dashed, radius: (edgeIndex: number) => { location.element = unit.elements[members[offsets[a[edgeIndex]]]]; const sizeA = theme.size.size(location); location.element = unit.elements[members[offsets[b[edgeIndex]]]]; const sizeB = theme.size.size(location); return Math.min(sizeA, sizeB) * sizeFactor; }, ignore: (edgeIndex: number) => ( flag[edgeIndex] === InteractionFlag.Filtered || // TODO: check all members (!!childUnit && !SortedArray.has(childUnit.elements, unit.elements[members[offsets[a[edgeIndex]]]])) ) }; const m = createLinkCylinderMesh(ctx, builderProps, props, mesh); const sphere = Sphere3D.expand(Sphere3D(), (childUnit ?? unit).boundary.sphere, 1 * sizeFactor); m.setBoundingSphere(sphere); return m; } export const InteractionsIntraUnitParams = { ...UnitsMeshParams, ...LinkCylinderParams, sizeFactor: PD.Numeric(0.3, { min: 0, max: 10, step: 0.01 }), dashCount: PD.Numeric(6, { min: 2, max: 10, step: 2 }), dashScale: PD.Numeric(0.4, { min: 0, max: 2, step: 0.1 }), includeParent: PD.Boolean(false), }; export type InteractionsIntraUnitParams = typeof InteractionsIntraUnitParams export function InteractionsIntraUnitVisual(materialId: number): UnitsVisual { return UnitsMeshVisual({ defaultProps: PD.getDefaultValues(InteractionsIntraUnitParams), createGeometry: createIntraUnitInteractionsCylinderMesh, createLocationIterator: createInteractionsIterator, getLoci: getInteractionLoci, eachLocation: eachInteraction, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values, newTheme: Theme, currentTheme: Theme, newStructureGroup: StructureGroup, currentStructureGroup: StructureGroup) => { state.createGeometry = ( newProps.sizeFactor !== currentProps.sizeFactor || newProps.dashCount !== currentProps.dashCount || newProps.dashScale !== currentProps.dashScale || newProps.dashCap !== currentProps.dashCap || newProps.radialSegments !== currentProps.radialSegments ); const interactionsHash = InteractionsProvider.get(newStructureGroup.structure).version; if ((state.info.interactionsHash as number) !== interactionsHash) { state.createGeometry = true; state.updateTransform = true; state.updateColor = true; state.info.interactionsHash = interactionsHash; } } }, materialId); } function getInteractionLoci(pickingId: PickingId, structureGroup: StructureGroup, id: number) { const { objectId, instanceId, groupId } = pickingId; if (id === objectId) { const { structure, group } = structureGroup; const unit = structure.unitMap.get(group.units[instanceId].id); const interactions = InteractionsProvider.get(structure).value!; const { a, b } = interactions.unitsContacts.get(unit.id); return Interactions.Loci(structure, interactions, [ { unitA: unit, indexA: a[groupId], unitB: unit, indexB: b[groupId] }, { unitA: unit, indexA: b[groupId], unitB: unit, indexB: a[groupId] }, ]); } return EmptyLoci; } const __contactIndicesSet = new Set(); function eachInteraction(loci: Loci, structureGroup: StructureGroup, apply: (interval: Interval) => boolean, isMarking: boolean) { let changed = false; if (Interactions.isLoci(loci)) { const { structure, group } = structureGroup; if (!Structure.areEquivalent(loci.data.structure, structure)) return false; const interactions = InteractionsProvider.get(structure).value!; if (loci.data.interactions !== interactions) return false; const unit = group.units[0]; const contacts = interactions.unitsContacts.get(unit.id); const groupCount = contacts.edgeCount * 2; for (const e of loci.elements) { if (e.unitA !== e.unitB) continue; const unitIdx = group.unitIndexMap.get(e.unitA.id); if (unitIdx !== undefined) { const idx = contacts.getDirectedEdgeIndex(e.indexA, e.indexB); if (idx !== -1) { if (apply(Interval.ofSingleton(unitIdx * groupCount + idx))) changed = true; } } } } else if (StructureElement.Loci.is(loci)) { const { structure, group } = structureGroup; if (!Structure.areEquivalent(loci.structure, structure)) return false; const interactions = InteractionsProvider.get(structure).value; if (!interactions) return false; const unit = group.units[0]; const contacts = interactions.unitsContacts.get(unit.id); const features = interactions.unitsFeatures.get(unit.id); const groupCount = contacts.edgeCount * 2; const { offset } = contacts; const { offsets: fOffsets, indices: fIndices } = features.elementsIndex; const { members, offsets } = features; for (const e of loci.elements) { const unitIdx = group.unitIndexMap.get(e.unit.id); if (unitIdx === undefined) continue; __contactIndicesSet.clear(); OrderedSet.forEach(e.indices, v => { for (let i = fOffsets[v], il = fOffsets[v + 1]; i < il; ++i) { const fI = fIndices[i]; for (let j = offset[fI], jl = offset[fI + 1]; j < jl; ++j) { __contactIndicesSet.add(j); } } }); __contactIndicesSet.forEach(i => { if (isMarking) { const fA = contacts.a[i]; for (let j = offsets[fA], jl = offsets[fA + 1]; j < jl; ++j) { if (!OrderedSet.has(e.indices, members[j])) return; } const fB = contacts.b[i]; for (let j = offsets[fB], jl = offsets[fB + 1]; j < jl; ++j) { if (!OrderedSet.has(e.indices, members[j])) return; } } if (apply(Interval.ofSingleton(unitIdx * groupCount + i))) changed = true; }); } } return changed; } function createInteractionsIterator(structureGroup: StructureGroup): LocationIterator { const { structure, group } = structureGroup; const unit = group.units[0]; const interactions = InteractionsProvider.get(structure).value!; const contacts = interactions.unitsContacts.get(unit.id); const groupCount = contacts.edgeCount * 2; const instanceCount = group.units.length; const location = Interactions.Location(interactions, structure); const { element } = location; const getLocation = (groupIndex: number, instanceIndex: number) => { const instanceUnit = group.units[instanceIndex]; element.unitA = instanceUnit; element.indexA = contacts.a[groupIndex]; element.unitB = instanceUnit; element.indexB = contacts.b[groupIndex]; return location; }; return LocationIterator(groupCount, instanceCount, 1, getLocation); }