/** * 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 { Unit, Structure, StructureElement } from '../../../mol-model/structure'; import { Theme } from '../../../mol-theme/theme'; import { Vec3 } from '../../../mol-math/linear-algebra'; import { arrayEqual } from '../../../mol-util'; import { LinkStyle, createLinkLines, LinkBuilderProps } from './util/link'; import { UnitsVisual, UnitsLinesParams, UnitsLinesVisual } from '../units-visual'; import { VisualUpdateState } from '../../util'; import { BondType } from '../../../mol-model/structure/model/types'; import { BondIterator, BondLineParams, getIntraBondLoci, eachIntraBond, makeIntraBondIgnoreTest, ignoreBondType } from './util/bond'; import { Sphere3D } from '../../../mol-math/geometry'; import { Lines } from '../../../mol-geo/geometry/lines/lines'; import { IntAdjacencyGraph } from '../../../mol-math/graph'; 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 createIntraUnitBondLines(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: PD.Values, lines?: Lines) { if (!Unit.isAtomic(unit)) return Lines.createEmpty(lines); const { child } = structure; const childUnit = child?.unitMap.get(unit.id); if (child && !childUnit) return Lines.createEmpty(lines); const location = StructureElement.Location.create(structure, unit); const elements = unit.elements; const bonds = unit.bonds; const { edgeCount, a, b, edgeProps, offset } = bonds; if (!edgeCount) return Lines.createEmpty(lines); const { order: _order, flags: _flags } = edgeProps; const { sizeFactor, 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(); const pos = unit.conformation.invariantPosition; const { elementRingIndices, elementAromaticRingIndices } = unit.rings; const deloTriplets = aromaticBonds ? unit.resonance.delocalizedTriplets : undefined; const builderProps: LinkBuilderProps = { 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); }, 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) => { location.element = elements[a[edgeIndex]]; const sizeA = theme.size.size(location); location.element = elements[b[edgeIndex]]; const sizeB = theme.size.size(location); return Math.min(sizeA, sizeB) * sizeFactor; }, ignore: makeIntraBondIgnoreTest(structure, unit, props) }; const { lines: l, boundingSphere } = createLinkLines(ctx, builderProps, props, lines); if (boundingSphere) { l.setBoundingSphere(boundingSphere); } else if (l.lineCount > 0) { const sphere = Sphere3D.expand(Sphere3D(), (childUnit ?? unit).boundary.sphere, 1 * sizeFactor); l.setBoundingSphere(sphere); } return l; } export const IntraUnitBondLineParams = { ...UnitsLinesParams, ...BondLineParams, includeParent: PD.Boolean(false), }; export type IntraUnitBondLineParams = typeof IntraUnitBondLineParams export function IntraUnitBondLineVisual(materialId: number): UnitsVisual { return UnitsLinesVisual({ defaultProps: PD.getDefaultValues(IntraUnitBondLineParams), createGeometry: createIntraUnitBondLines, 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.linkScale !== currentProps.linkScale || newProps.linkSpacing !== currentProps.linkSpacing || newProps.aromaticDashCount !== currentProps.aromaticDashCount || newProps.dashCount !== currentProps.dashCount || newProps.ignoreHydrogens !== currentProps.ignoreHydrogens || newProps.onlyPolarHydrogens !== currentProps.onlyPolarHydrogens || !arrayEqual(newProps.includeTypes, currentProps.includeTypes) || !arrayEqual(newProps.excludeTypes, currentProps.excludeTypes) || 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; } } } }, materialId); }