/** * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { ParamDefinition as PD } from '../../../mol-util/param-definition'; import { UnitsMeshParams, UnitsVisual, UnitsMeshVisual } from '../../../mol-repr/structure/units-visual'; import { VisualUpdateState } from '../../../mol-repr/util'; import { VisualContext } from '../../../mol-repr/visual'; import { Unit, Structure, StructureElement } from '../../../mol-model/structure'; import { Theme } from '../../../mol-theme/theme'; import { Mesh } from '../../../mol-geo/geometry/mesh/mesh'; import { MeshBuilder } from '../../../mol-geo/geometry/mesh/mesh-builder'; import { Vec3 } from '../../../mol-math/linear-algebra'; import { addEllipsoid } from '../../../mol-geo/geometry/mesh/builder/ellipsoid'; import { Axes3D, Sphere3D } from '../../../mol-math/geometry'; import { PickingId } from '../../../mol-geo/geometry/picking'; import { OrderedSet, Interval } from '../../../mol-data/int'; import { EmptyLoci, Loci } from '../../../mol-model/loci'; import { UnitIndex } from '../../../mol-model/structure/structure/element/element'; import { LocationIterator } from '../../../mol-geo/util/location-iterator'; import { MoleculeType } from '../../../mol-model/structure/model/types'; import { BaseGeometry } from '../../../mol-geo/geometry/base'; import { StructureGroup } from './util/common'; export const OrientationEllipsoidMeshParams = { ...UnitsMeshParams, sizeFactor: PD.Numeric(1, { min: 0, max: 2, step: 0.1 }), detail: PD.Numeric(0, { min: 0, max: 3, step: 1 }, BaseGeometry.CustomQualityParamInfo), }; export type OrientationEllipsoidMeshParams = typeof OrientationEllipsoidMeshParams export function OrientationEllipsoidMeshVisual(materialId: number): UnitsVisual { return UnitsMeshVisual({ defaultProps: PD.getDefaultValues(OrientationEllipsoidMeshParams), createGeometry: createOrientationEllipsoidMesh, createLocationIterator: UnitIterator, getLoci: getUnitLoci, eachLocation: eachUnit, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values) => { state.createGeometry = ( newProps.sizeFactor !== currentProps.sizeFactor || newProps.detail !== currentProps.detail ); } }, materialId); } // export interface OrientationEllipsoidMeshProps { detail: number, sizeFactor: number, } function isUnitApplicable(unit: Unit) { if (Unit.Traits.is(unit.traits, Unit.Trait.MultiChain)) return false; if (Unit.Traits.is(unit.traits, Unit.Trait.Partitioned)) return false; if (Unit.isCoarse(unit)) return true; if (unit.elements.length === 0) return false; unit.model.atomicHierarchy.derived.residue.moleculeType; const rI = unit.residueIndex[unit.elements[0]]; const mt = unit.model.atomicHierarchy.derived.residue.moleculeType[rI]; if (mt === MoleculeType.Ion) return false; if (mt === MoleculeType.Water) return false; return true; } export function createOrientationEllipsoidMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: OrientationEllipsoidMeshProps, mesh?: Mesh): Mesh { if (!isUnitApplicable(unit)) return Mesh.createEmpty(mesh); const { detail, sizeFactor } = props; const vertexCount = 256; const builderState = MeshBuilder.createState(vertexCount, vertexCount / 2, mesh); const axes = unit.principalAxes.boxAxes; const { origin, dirA, dirB } = axes; const size = Axes3D.size(Vec3(), axes); Vec3.scale(size, size, sizeFactor / 2); const radiusScale = Vec3.create(size[2], size[1], size[0]); builderState.currentGroup = 0; addEllipsoid(builderState, origin, dirA, dirB, radiusScale, detail + 1); const m = MeshBuilder.getMesh(builderState); const sphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, 1 * props.sizeFactor); m.setBoundingSphere(sphere); return m; } // function UnitIterator(structureGroup: StructureGroup): LocationIterator { const { group, structure } = structureGroup; const groupCount = 1; const instanceCount = group.units.length; const location = StructureElement.Location.create(structure); const getLocation = (groupIndex: number, instanceIndex: number) => { const unit = group.units[instanceIndex]; location.unit = unit; location.element = unit.elements[groupIndex]; return location; }; return LocationIterator(groupCount, instanceCount, 1, getLocation); } function getUnitLoci(pickingId: PickingId, structureGroup: StructureGroup, id: number) { const { objectId, instanceId } = pickingId; if (id === objectId) { const { structure, group } = structureGroup; const unit = group.units[instanceId]; const indices = OrderedSet.ofBounds(0, unit.elements.length) as OrderedSet; return StructureElement.Loci(structure, [{ unit, indices }]); } return EmptyLoci; } function eachUnit(loci: Loci, structureGroup: StructureGroup, apply: (interval: Interval) => boolean) { let changed = false; if (!StructureElement.Loci.is(loci)) return false; const { structure, group } = structureGroup; if (!Structure.areEquivalent(loci.structure, structure)) return false; const elementCount = group.elements.length; for (const e of loci.elements) { const unitIdx = group.unitIndexMap.get(e.unit.id); if (unitIdx !== undefined) { if (OrderedSet.size(e.indices) === elementCount) { if (apply(Interval.ofSingleton(unitIdx))) changed = true; } } } return changed; }