/** * Copyright (c) 2019 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 } 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 '../../visual'; import { Theme } from '../../../mol-theme/theme'; import { BondType } from '../../../mol-model/structure/model/types'; import { InteractionsProvider } from '../../../mol-model-props/computed/interactions'; import { createBondCylinderMesh, BondCylinderParams } from './util/bond'; import { UnitsMeshParams, UnitsVisual, UnitsMeshVisual, StructureGroup } from '../units-visual'; import { VisualUpdateState } from '../../util'; import { LocationIterator } from '../../../mol-geo/util/location-iterator'; import { Interactions } from '../../../mol-model-props/computed/interactions/interactions'; import { InteractionFlag } from '../../../mol-model-props/computed/interactions/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 location = StructureElement.Location.create(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 const { matrix } = unit.conformation.operator if (!edgeCount) return Mesh.createEmpty(mesh) const builderProps = { bondCount: edgeCount * 2, referencePosition: () => null, position: (posA: Vec3, posB: Vec3, edgeIndex: number) => { Vec3.set(posA, x[a[edgeIndex]], y[a[edgeIndex]], z[a[edgeIndex]]) Vec3.transformMat4(posA, posA, matrix) Vec3.set(posB, x[b[edgeIndex]], y[b[edgeIndex]], z[b[edgeIndex]]) Vec3.transformMat4(posB, posB, matrix) }, order: (edgeIndex: number) => 1, flags: (edgeIndex: number) => BondType.Flag.MetallicCoordination, // TODO 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 } return createBondCylinderMesh(ctx, builderProps, props, mesh) } export const InteractionsIntraUnitParams = { ...UnitsMeshParams, ...BondCylinderParams, sizeFactor: PD.Numeric(0.3, { min: 0, max: 10, step: 0.01 }), } 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.radialSegments !== currentProps.radialSegments ) const interactionsHash = InteractionsProvider.get(newStructureGroup.structure).version if ((state.info.interactionsHash as number) !== interactionsHash) { state.createGeometry = true state.updateTransform = 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 contacts = interactions.unitsContacts.get(unit.id) return Interactions.Loci(structure, interactions, [ { unitA: unit, indexA: contacts.a[groupId], unitB: unit, indexB: contacts.b[groupId] }, { unitA: unit, indexA: contacts.b[groupId], unitB: unit, indexB: contacts.a[groupId] }, ]) } return EmptyLoci } function eachInteraction(loci: Loci, structureGroup: StructureGroup, apply: (interval: Interval) => boolean) { let changed = false if (Interactions.isLoci(loci)) { const { structure, group } = structureGroup if (!Structure.areEquivalent(loci.structure, structure)) return false const interactions = InteractionsProvider.get(structure).value! if (loci.interactions !== interactions) return false const unit = group.units[0] const contacts = interactions.unitsContacts.get(unit.id) const groupCount = contacts.edgeCount * 2 for (const c of loci.contacts) { const unitIdx = group.unitIndexMap.get(c.unitA.id) if (unitIdx !== undefined) { const idx = contacts.getDirectedEdgeIndex(c.indexA, c.indexB) if (idx !== -1) { if (apply(Interval.ofSingleton(unitIdx * groupCount + idx))) 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) const getLocation = (groupIndex: number, instanceIndex: number) => { const instanceUnit = group.units[instanceIndex] location.unitA = instanceUnit location.indexA = contacts.a[groupIndex] location.unitB = instanceUnit location.indexB = contacts.b[groupIndex] return location } return LocationIterator(groupCount, instanceCount, getLocation) }