/** * Copyright (c) 2020-2022 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 { Vec3 } from '../../../mol-math/linear-algebra'; import { BitFlags, arrayEqual } from '../../../mol-util'; import { LinkStyle, createLinkLines, LinkBuilderProps } from './util/link'; import { ComplexVisual, ComplexLinesVisual, ComplexLinesParams } from '../complex-visual'; import { VisualUpdateState } from '../../util'; import { BondType } from '../../../mol-model/structure/model/types'; import { BondIterator, getInterBondLoci, eachInterBond, BondLineParams, makeInterBondIgnoreTest } from './util/bond'; import { Lines } from '../../../mol-geo/geometry/lines/lines'; import { Sphere3D } from '../../../mol-math/geometry'; 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; } function createInterUnitBondLines(ctx: VisualContext, structure: Structure, theme: Theme, props: PD.Values, lines?: Lines) { const bonds = structure.interUnitBonds; const { edgeCount, edges } = bonds; if (!edgeCount) return Lines.createEmpty(lines); const { sizeFactor, aromaticBonds, multipleBonds } = props; const mbOff = multipleBonds === 'off'; const mbSymmetric = multipleBonds === 'symmetric'; const ref = Vec3(); const loc = StructureElement.Location.create(); const builderProps: LinkBuilderProps = { 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 createInterUnitBondLines'); } return setRefPosition(ref, structure, unitA, indexA) || setRefPosition(ref, 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); }, 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 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 && BondType.is(f, BondType.Flag.Aromatic)) { return LinkStyle.Aromatic; } return (o !== 2 || mbOff) ? LinkStyle.Solid : mbSymmetric ? LinkStyle.Double : LinkStyle.OffsetDouble; }, radius: (edgeIndex: number) => { const b = edges[edgeIndex]; loc.structure = structure; loc.unit = structure.unitMap.get(b.unitA); loc.element = loc.unit.elements[b.indexA]; const sizeA = theme.size.size(loc); loc.unit = structure.unitMap.get(b.unitB); loc.element = loc.unit.elements[b.indexB]; const sizeB = theme.size.size(loc); return Math.min(sizeA, sizeB) * sizeFactor; }, ignore: makeInterBondIgnoreTest(structure, props) }; const { lines: l, boundingSphere } = createLinkLines(ctx, builderProps, props, lines); if (boundingSphere) { l.setBoundingSphere(boundingSphere); } else if (l.lineCount > 0) { const { child } = structure; const sphere = Sphere3D.expand(Sphere3D(), (child ?? structure).boundary.sphere, 1 * sizeFactor); l.setBoundingSphere(sphere); } return l; } export const InterUnitBondLineParams = { ...ComplexLinesParams, ...BondLineParams, includeParent: PD.Boolean(false), }; export type InterUnitBondLineParams = typeof InterUnitBondLineParams export function InterUnitBondLineVisual(materialId: number): ComplexVisual { return ComplexLinesVisual({ defaultProps: PD.getDefaultValues(InterUnitBondLineParams), createGeometry: createInterUnitBondLines, createLocationIterator: (structure: Structure) => BondIterator.fromStructure(structure), 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.linkScale !== currentProps.linkScale || newProps.linkSpacing !== currentProps.linkSpacing || newProps.aromaticDashCount !== currentProps.aromaticDashCount || newProps.dashCount !== currentProps.dashCount || newProps.ignoreHydrogens !== currentProps.ignoreHydrogens || newProps.ignoreHydrogensVariant !== currentProps.ignoreHydrogensVariant || !arrayEqual(newProps.includeTypes, currentProps.includeTypes) || !arrayEqual(newProps.excludeTypes, currentProps.excludeTypes) || newProps.multipleBonds !== currentProps.multipleBonds ); if (newStructure.interUnitBonds !== currentStructure.interUnitBonds) { state.createGeometry = true; state.updateTransform = true; state.updateColor = true; state.updateSize = true; } } }, materialId); }