/** * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose * @author David Sehnal */ import { ParamDefinition as PD } from '../../../mol-util/param-definition'; import { VisualContext } from '../../visual'; import { Unit, Structure, StructureElement, Bond } from '../../../mol-model/structure'; import { Theme } from '../../../mol-theme/theme'; import { Mesh } from '../../../mol-geo/geometry/mesh/mesh'; import { Vec3 } from '../../../mol-math/linear-algebra'; import { arrayEqual } from '../../../mol-util'; import { createLinkCylinderImpostors, createLinkCylinderMesh, LinkBuilderProps, LinkStyle } from './util/link'; import { UnitsMeshParams, UnitsVisual, UnitsMeshVisual, UnitsCylindersParams, UnitsCylindersVisual } from '../units-visual'; import { VisualUpdateState } from '../../util'; import { BondType } from '../../../mol-model/structure/model/types'; import { BondCylinderParams, BondIterator, eachIntraBond, getIntraBondLoci, ignoreBondType, makeIntraBondIgnoreTest } from './util/bond'; import { Sphere3D } from '../../../mol-math/geometry'; import { IntAdjacencyGraph } from '../../../mol-math/graph'; import { WebGLContext } from '../../../mol-gl/webgl/context'; import { Cylinders } from '../../../mol-geo/geometry/cylinders/cylinders'; import { SortedArray } from '../../../mol-data/int'; import { arrayIntersectionSize } from '../../../mol-util/array'; import { StructureGroup } from './util/common'; // avoiding namespace lookup improved performance in Chrome (Aug 2020) const isBondType = BondType.is; function getIntraUnitBondCylinderBuilderProps(unit: Unit.Atomic, structure: Structure, theme: Theme, props: PD.Values): LinkBuilderProps { const elements = unit.elements; const bonds = unit.bonds; const { edgeCount, a, b, edgeProps, offset } = bonds; const { order: _order, flags: _flags } = edgeProps; const { sizeFactor, sizeAspectRatio, adjustCylinderLength, aromaticBonds, includeTypes, excludeTypes, multipleBonds } = props; const mbOff = multipleBonds === 'off'; const mbSymmetric = multipleBonds === 'symmetric'; const include = BondType.fromNames(includeTypes); const exclude = BondType.fromNames(excludeTypes); const ignoreComputedAromatic = ignoreBondType(include, exclude, BondType.Flag.Computed); const vRef = Vec3(), delta = Vec3(); const pos = unit.conformation.invariantPosition; let stub: undefined | ((edgeIndex: number) => boolean); const locE = StructureElement.Location.create(structure, unit); const locB = Bond.Location(structure, unit, undefined, structure, unit, undefined); const { child } = structure; if (props.includeParent && child) { const childUnit = child.unitMap.get(unit.id); if (!childUnit) throw new Error('expected childUnit to exist'); stub = (edgeIndex: number) => { const eA = elements[a[edgeIndex]]; const eB = elements[b[edgeIndex]]; return SortedArray.has(childUnit.elements, eA) && !SortedArray.has(childUnit.elements, eB); }; } const radius = (edgeIndex: number) => { locB.aIndex = a[edgeIndex]; locB.bIndex = b[edgeIndex]; return theme.size.size(locB) * sizeFactor; }; const radiusA = (edgeIndex: number) => { locE.element = elements[a[edgeIndex]]; return theme.size.size(locE) * sizeFactor; }; const radiusB = (edgeIndex: number) => { locE.element = elements[b[edgeIndex]]; return theme.size.size(locE) * sizeFactor; }; const { elementRingIndices, elementAromaticRingIndices } = unit.rings; const deloTriplets = aromaticBonds ? unit.resonance.delocalizedTriplets : undefined; return { linkCount: edgeCount * 2, referencePosition: (edgeIndex: number) => { let aI = a[edgeIndex], bI = b[edgeIndex]; const rI = deloTriplets?.getThirdElement(aI, bI); if (rI !== undefined) return pos(elements[rI], vRef); if (aI > bI) [aI, bI] = [bI, aI]; if (offset[aI + 1] - offset[aI] === 1) [aI, bI] = [bI, aI]; const aR = elementAromaticRingIndices.get(aI) || elementRingIndices.get(aI); let maxSize = 0; for (let i = offset[aI], il = offset[aI + 1]; i < il; ++i) { const _bI = b[i]; if (_bI !== bI && _bI !== aI) { if (aR) { const _bR = elementAromaticRingIndices.get(_bI) || elementRingIndices.get(_bI); if (!_bR) continue; const size = arrayIntersectionSize(aR, _bR); if (size > maxSize) { maxSize = size; pos(elements[_bI], vRef); } } else { return pos(elements[_bI], vRef); } } } return maxSize > 0 ? vRef : null; }, position: (posA: Vec3, posB: Vec3, edgeIndex: number) => { pos(elements[a[edgeIndex]], posA); pos(elements[b[edgeIndex]], posB); if (adjustCylinderLength) { const rA = radiusA(edgeIndex), rB = radiusB(edgeIndex); const r = Math.min(rA, rB) * sizeAspectRatio; const oA = Math.sqrt(Math.max(0, rA * rA - r * r)) - 0.05; const oB = Math.sqrt(Math.max(0, rB * rB - r * r)) - 0.05; if (oA <= 0.01 && oB <= 0.01) return; Vec3.normalize(delta, Vec3.sub(delta, posB, posA)); Vec3.scaleAndAdd(posA, posA, delta, oA); Vec3.scaleAndAdd(posB, posB, delta, -oB); } }, style: (edgeIndex: number) => { const o = _order[edgeIndex]; const f = _flags[edgeIndex]; if (isBondType(f, BondType.Flag.MetallicCoordination) || isBondType(f, BondType.Flag.HydrogenBond)) { // show metallic coordinations and hydrogen bonds with dashed cylinders return LinkStyle.Dashed; } else if (o === 3) { return mbOff ? LinkStyle.Solid : mbSymmetric ? LinkStyle.Triple : LinkStyle.OffsetTriple; } else if (aromaticBonds) { const aI = a[edgeIndex], bI = b[edgeIndex]; const aR = elementAromaticRingIndices.get(aI); const bR = elementAromaticRingIndices.get(bI); const arCount = (aR && bR) ? arrayIntersectionSize(aR, bR) : 0; if (isBondType(f, BondType.Flag.Aromatic) || (arCount && !ignoreComputedAromatic)) { if (arCount === 2) { return LinkStyle.MirroredAromatic; } else { return LinkStyle.Aromatic; } } } return (o !== 2 || mbOff) ? LinkStyle.Solid : mbSymmetric ? LinkStyle.Double : LinkStyle.OffsetDouble; }, radius: (edgeIndex: number) => { return radius(edgeIndex) * sizeAspectRatio; }, ignore: makeIntraBondIgnoreTest(structure, unit, props), stub }; } function createIntraUnitBondCylinderImpostors(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: PD.Values, cylinders?: Cylinders): Cylinders { if (!Unit.isAtomic(unit)) return Cylinders.createEmpty(cylinders); if (!unit.bonds.edgeCount) return Cylinders.createEmpty(cylinders); const { child } = structure; const childUnit = child?.unitMap.get(unit.id); if (child && !childUnit) return Cylinders.createEmpty(cylinders); const builderProps = getIntraUnitBondCylinderBuilderProps(unit, structure, theme, props); const { cylinders: c, boundingSphere } = createLinkCylinderImpostors(ctx, builderProps, props, cylinders); if (boundingSphere) { c.setBoundingSphere(boundingSphere); } else if (c.cylinderCount > 0) { const sphere = Sphere3D.expand(Sphere3D(), (childUnit ?? unit).boundary.sphere, 1 * props.sizeFactor); c.setBoundingSphere(sphere); } return c; } function createIntraUnitBondCylinderMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: PD.Values, mesh?: Mesh): Mesh { if (!Unit.isAtomic(unit)) return Mesh.createEmpty(mesh); if (!unit.bonds.edgeCount) return Mesh.createEmpty(mesh); const { child } = structure; const childUnit = child?.unitMap.get(unit.id); if (child && !childUnit) return Mesh.createEmpty(mesh); const builderProps = getIntraUnitBondCylinderBuilderProps(unit, structure, theme, props); const { mesh: m, boundingSphere } = createLinkCylinderMesh(ctx, builderProps, props, mesh); if (boundingSphere) { m.setBoundingSphere(boundingSphere); } else if (m.triangleCount > 0) { const sphere = Sphere3D.expand(Sphere3D(), (childUnit ?? unit).boundary.sphere, 1 * props.sizeFactor); m.setBoundingSphere(sphere); } return m; } export const IntraUnitBondCylinderParams = { ...UnitsMeshParams, ...UnitsCylindersParams, ...BondCylinderParams, sizeFactor: PD.Numeric(0.3, { min: 0, max: 10, step: 0.01 }), sizeAspectRatio: PD.Numeric(2 / 3, { min: 0, max: 3, step: 0.01 }), tryUseImpostor: PD.Boolean(true), includeParent: PD.Boolean(false), }; export type IntraUnitBondCylinderParams = typeof IntraUnitBondCylinderParams export function IntraUnitBondCylinderVisual(materialId: number, structure: Structure, props: PD.Values, webgl?: WebGLContext) { return props.tryUseImpostor && webgl && webgl.extensions.fragDepth ? IntraUnitBondCylinderImpostorVisual(materialId) : IntraUnitBondCylinderMeshVisual(materialId); } export function IntraUnitBondCylinderImpostorVisual(materialId: number): UnitsVisual { return UnitsCylindersVisual({ defaultProps: PD.getDefaultValues(IntraUnitBondCylinderParams), createGeometry: createIntraUnitBondCylinderImpostors, createLocationIterator: BondIterator.fromGroup, getLoci: getIntraBondLoci, eachLocation: eachIntraBond, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values, newTheme: Theme, currentTheme: Theme, newStructureGroup: StructureGroup, currentStructureGroup: StructureGroup) => { state.createGeometry = ( newProps.sizeFactor !== currentProps.sizeFactor || newProps.sizeAspectRatio !== currentProps.sizeAspectRatio || newProps.linkScale !== currentProps.linkScale || newProps.linkSpacing !== currentProps.linkSpacing || newProps.ignoreHydrogens !== currentProps.ignoreHydrogens || newProps.ignoreHydrogensVariant !== currentProps.ignoreHydrogensVariant || newProps.linkCap !== currentProps.linkCap || newProps.aromaticScale !== currentProps.aromaticScale || newProps.aromaticSpacing !== currentProps.aromaticSpacing || newProps.aromaticDashCount !== currentProps.aromaticDashCount || newProps.dashCount !== currentProps.dashCount || newProps.dashScale !== currentProps.dashScale || newProps.dashCap !== currentProps.dashCap || newProps.stubCap !== currentProps.stubCap || !arrayEqual(newProps.includeTypes, currentProps.includeTypes) || !arrayEqual(newProps.excludeTypes, currentProps.excludeTypes) || newProps.adjustCylinderLength !== currentProps.adjustCylinderLength || newProps.aromaticBonds !== currentProps.aromaticBonds || newProps.multipleBonds !== currentProps.multipleBonds ); const newUnit = newStructureGroup.group.units[0]; const currentUnit = currentStructureGroup.group.units[0]; if (Unit.isAtomic(newUnit) && Unit.isAtomic(currentUnit)) { if (!IntAdjacencyGraph.areEqual(newUnit.bonds, currentUnit.bonds)) { state.createGeometry = true; state.updateTransform = true; state.updateColor = true; state.updateSize = true; } } }, mustRecreate: (structureGroup: StructureGroup, props: PD.Values, webgl?: WebGLContext) => { return !props.tryUseImpostor || !webgl; } }, materialId); } export function IntraUnitBondCylinderMeshVisual(materialId: number): UnitsVisual { return UnitsMeshVisual({ defaultProps: PD.getDefaultValues(IntraUnitBondCylinderParams), createGeometry: createIntraUnitBondCylinderMesh, createLocationIterator: BondIterator.fromGroup, getLoci: getIntraBondLoci, eachLocation: eachIntraBond, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values, newTheme: Theme, currentTheme: Theme, newStructureGroup: StructureGroup, currentStructureGroup: StructureGroup) => { state.createGeometry = ( newProps.sizeFactor !== currentProps.sizeFactor || newProps.sizeAspectRatio !== currentProps.sizeAspectRatio || newProps.radialSegments !== currentProps.radialSegments || newProps.linkScale !== currentProps.linkScale || newProps.linkSpacing !== currentProps.linkSpacing || newProps.ignoreHydrogens !== currentProps.ignoreHydrogens || newProps.ignoreHydrogensVariant !== currentProps.ignoreHydrogensVariant || newProps.linkCap !== currentProps.linkCap || newProps.aromaticScale !== currentProps.aromaticScale || newProps.aromaticSpacing !== currentProps.aromaticSpacing || newProps.aromaticDashCount !== currentProps.aromaticDashCount || newProps.dashCount !== currentProps.dashCount || newProps.dashScale !== currentProps.dashScale || newProps.dashCap !== currentProps.dashCap || newProps.stubCap !== currentProps.stubCap || !arrayEqual(newProps.includeTypes, currentProps.includeTypes) || !arrayEqual(newProps.excludeTypes, currentProps.excludeTypes) || newProps.adjustCylinderLength !== currentProps.adjustCylinderLength || newProps.aromaticBonds !== currentProps.aromaticBonds || newProps.multipleBonds !== currentProps.multipleBonds ); const newUnit = newStructureGroup.group.units[0]; const currentUnit = currentStructureGroup.group.units[0]; if (Unit.isAtomic(newUnit) && Unit.isAtomic(currentUnit)) { if (!IntAdjacencyGraph.areEqual(newUnit.bonds, currentUnit.bonds)) { state.createGeometry = true; state.updateTransform = true; state.updateColor = true; state.updateSize = true; } } }, mustRecreate: (structureGroup: StructureGroup, props: PD.Values, webgl?: WebGLContext) => { return props.tryUseImpostor && !!webgl; } }, materialId); }