/** * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { ParamDefinition as PD } from '../../../mol-util/param-definition'; import { VisualContext } from '../../visual'; import { Structure, StructureElement, Bond, Unit } 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 { BitFlags, arrayEqual } from '../../../mol-util'; import { createLinkCylinderImpostors, createLinkCylinderMesh, LinkBuilderProps, LinkStyle } from './util/link'; import { ComplexMeshParams, ComplexVisual, ComplexMeshVisual, ComplexCylindersParams, ComplexCylindersVisual } from '../complex-visual'; import { VisualUpdateState } from '../../util'; import { BondType } from '../../../mol-model/structure/model/types'; import { BondCylinderParams, BondIterator, getInterBondLoci, eachInterBond, makeInterBondIgnoreTest } from './util/bond'; import { Sphere3D } from '../../../mol-math/geometry'; import { Cylinders } from '../../../mol-geo/geometry/cylinders/cylinders'; import { WebGLContext } from '../../../mol-gl/webgl/context'; import { SortedArray } from '../../../mol-data/int/sorted-array'; const tmpRefPosBondIt = new Bond.ElementBondIterator(); function setRefPosition(pos: Vec3, structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex) { tmpRefPosBondIt.setElement(structure, unit, index); while (tmpRefPosBondIt.hasNext) { const bA = tmpRefPosBondIt.move(); bA.otherUnit.conformation.position(bA.otherUnit.elements[bA.otherIndex], pos); return pos; } return null; } const tmpRef = Vec3(); function getInterUnitBondCylinderBuilderProps(structure: Structure, theme: Theme, props: PD.Values): LinkBuilderProps { const locE = StructureElement.Location.create(structure); const locB = Bond.Location(structure, undefined, undefined, structure, undefined, undefined); const bonds = structure.interUnitBonds; const { edgeCount, edges } = bonds; const { sizeFactor, sizeAspectRatio, adjustCylinderLength, aromaticBonds } = props; const delta = Vec3(); let stub: undefined | ((edgeIndex: number) => boolean); const { child } = structure; if (props.includeParent && child) { stub = (edgeIndex: number) => { const b = edges[edgeIndex]; const childUnitA = child.unitMap.get(b.unitA); const childUnitB = child.unitMap.get(b.unitB); const unitA = structure.unitMap.get(b.unitA); const eA = unitA.elements[b.indexA]; const unitB = structure.unitMap.get(b.unitB); const eB = unitB.elements[b.indexB]; return ( childUnitA && SortedArray.has(childUnitA.elements, eA) && (!childUnitB || !SortedArray.has(childUnitB.elements, eB)) ); }; } const radius = (edgeIndex: number) => { const b = edges[edgeIndex]; locB.aUnit = structure.unitMap.get(b.unitA); locB.aIndex = b.indexA; locB.bUnit = structure.unitMap.get(b.unitB); locB.bIndex = b.indexB; return theme.size.size(locB) * sizeFactor; }; const radiusA = (edgeIndex: number) => { const b = edges[edgeIndex]; locE.unit = structure.unitMap.get(b.unitA); locE.element = locE.unit.elements[b.indexA]; return theme.size.size(locE) * sizeFactor; }; const radiusB = (edgeIndex: number) => { const b = edges[edgeIndex]; locE.unit = structure.unitMap.get(b.unitB); locE.element = locE.unit.elements[b.indexB]; return theme.size.size(locE) * sizeFactor; }; return { linkCount: edgeCount, referencePosition: (edgeIndex: number) => { const b = edges[edgeIndex]; let unitA: Unit.Atomic, unitB: Unit.Atomic; let indexA: StructureElement.UnitIndex, indexB: StructureElement.UnitIndex; if (b.unitA < b.unitB) { unitA = structure.unitMap.get(b.unitA) as Unit.Atomic; unitB = structure.unitMap.get(b.unitB) as Unit.Atomic; indexA = b.indexA; indexB = b.indexB; } else if (b.unitA > b.unitB) { unitA = structure.unitMap.get(b.unitB) as Unit.Atomic; unitB = structure.unitMap.get(b.unitA) as Unit.Atomic; indexA = b.indexB; indexB = b.indexA; } else { throw new Error('same units in createInterUnitBondCylinderMesh'); } return setRefPosition(tmpRef, structure, unitA, indexA) || setRefPosition(tmpRef, structure, unitB, indexB); }, position: (posA: Vec3, posB: Vec3, edgeIndex: number) => { const b = edges[edgeIndex]; const uA = structure.unitMap.get(b.unitA); const uB = structure.unitMap.get(b.unitB); uA.conformation.position(uA.elements[b.indexA], posA); uB.conformation.position(uB.elements[b.indexB], 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 = edges[edgeIndex].props.order; const f = BitFlags.create(edges[edgeIndex].props.flag); if (BondType.is(f, BondType.Flag.MetallicCoordination) || BondType.is(f, BondType.Flag.HydrogenBond)) { // show metall coordinations and hydrogen bonds with dashed cylinders return LinkStyle.Dashed; } else if (o === 3) { return LinkStyle.Triple; } else if (aromaticBonds && BondType.is(f, BondType.Flag.Aromatic)) { return LinkStyle.Aromatic; } else if (o === 2) { return LinkStyle.Double; } return LinkStyle.Solid; }, radius: (edgeIndex: number) => { return radius(edgeIndex) * sizeAspectRatio; }, ignore: makeInterBondIgnoreTest(structure, props), stub }; } function createInterUnitBondCylinderImpostors(ctx: VisualContext, structure: Structure, theme: Theme, props: PD.Values, cylinders?: Cylinders) { if (!structure.interUnitBonds.edgeCount) return Cylinders.createEmpty(cylinders); const builderProps = getInterUnitBondCylinderBuilderProps(structure, theme, props); const m = createLinkCylinderImpostors(ctx, builderProps, props, cylinders); const { child } = structure; const sphere = Sphere3D.expand(Sphere3D(), (child ?? structure).boundary.sphere, 1 * props.sizeFactor); m.setBoundingSphere(sphere); return m; } function createInterUnitBondCylinderMesh(ctx: VisualContext, structure: Structure, theme: Theme, props: PD.Values, mesh?: Mesh) { if (!structure.interUnitBonds.edgeCount) return Mesh.createEmpty(mesh); const builderProps = getInterUnitBondCylinderBuilderProps(structure, theme, props); const m = createLinkCylinderMesh(ctx, builderProps, props, mesh); const { child } = structure; const sphere = Sphere3D.expand(Sphere3D(), (child ?? structure).boundary.sphere, 1 * props.sizeFactor); m.setBoundingSphere(sphere); return m; } export const InterUnitBondCylinderParams = { ...ComplexMeshParams, ...ComplexCylindersParams, ...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 InterUnitBondCylinderParams = typeof InterUnitBondCylinderParams export function InterUnitBondCylinderVisual(materialId: number, structure: Structure, props: PD.Values, webgl?: WebGLContext) { return props.tryUseImpostor && webgl && webgl.extensions.fragDepth ? InterUnitBondCylinderImpostorVisual(materialId) : InterUnitBondCylinderMeshVisual(materialId); } export function InterUnitBondCylinderImpostorVisual(materialId: number): ComplexVisual { return ComplexCylindersVisual({ defaultProps: PD.getDefaultValues(InterUnitBondCylinderParams), createGeometry: createInterUnitBondCylinderImpostors, createLocationIterator: BondIterator.fromStructure, getLoci: getInterBondLoci, eachLocation: eachInterBond, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values, newTheme: Theme, currentTheme: Theme, newStructure: Structure, currentStructure: Structure) => { state.createGeometry = ( newProps.sizeAspectRatio !== currentProps.sizeAspectRatio || newProps.linkScale !== currentProps.linkScale || newProps.linkSpacing !== currentProps.linkSpacing || newProps.ignoreHydrogens !== currentProps.ignoreHydrogens || newProps.linkCap !== currentProps.linkCap || 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 ); if (newStructure.interUnitBonds !== currentStructure.interUnitBonds) { state.createGeometry = true; state.updateTransform = true; state.updateColor = true; state.updateSize = true; } }, mustRecreate: (structure: Structure, props: PD.Values, webgl?: WebGLContext) => { return !props.tryUseImpostor || !webgl; } }, materialId); } export function InterUnitBondCylinderMeshVisual(materialId: number): ComplexVisual { return ComplexMeshVisual({ defaultProps: PD.getDefaultValues(InterUnitBondCylinderParams), createGeometry: createInterUnitBondCylinderMesh, createLocationIterator: BondIterator.fromStructure, getLoci: getInterBondLoci, eachLocation: eachInterBond, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values, newTheme: Theme, currentTheme: Theme, newStructure: Structure, currentStructure: Structure) => { 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.linkCap !== currentProps.linkCap || 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 ); if (newStructure.interUnitBonds !== currentStructure.interUnitBonds) { state.createGeometry = true; state.updateTransform = true; state.updateColor = true; state.updateSize = true; } }, mustRecreate: (structure: Structure, props: PD.Values, webgl?: WebGLContext) => { return props.tryUseImpostor && !!webgl; } }, materialId); }