/** * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose <alexander.rose@weirdbyte.de> */ import { Unit, StructureProperties, StructureElement, Bond, Structure } from '../../mol-model/structure'; import { Color } from '../../mol-util/color'; import { Location } from '../../mol-model/location'; import { ColorTheme, LocationColor } from '../color'; import { ParamDefinition as PD } from '../../mol-util/param-definition' import { ThemeDataContext } from '../../mol-theme/theme'; import { getPaletteParams, getPalette } from '../../mol-util/color/palette'; import { TableLegend, ScaleLegend } from '../../mol-util/legend'; import { Segmentation } from '../../mol-data/int'; import { ColorLists } from '../../mol-util/color/lists'; const DefaultList = 'dark-2' const DefaultColor = Color(0xFAFAFA) const Description = 'Gives every chain a color based on its `asym_id` value.' export const ChainIdColorThemeParams = { ...getPaletteParams({ type: 'set', setList: DefaultList }), } export type ChainIdColorThemeParams = typeof ChainIdColorThemeParams export function getChainIdColorThemeParams(ctx: ThemeDataContext) { const params = PD.clone(ChainIdColorThemeParams) if (ctx.structure) { if (getAsymIdSerialMap(ctx.structure.root).size > ColorLists[DefaultList].list.length) { params.palette.defaultValue.name = 'scale' params.palette.defaultValue.params = { ...params.palette.defaultValue.params, list: 'red-yellow-blue' } } } return params } function getAsymId(unit: Unit): StructureElement.Property<string> { switch (unit.kind) { case Unit.Kind.Atomic: return StructureProperties.chain.label_asym_id case Unit.Kind.Spheres: case Unit.Kind.Gaussians: return StructureProperties.coarse.asym_id } } function getAsymIdSerialMap(structure: Structure) { const map = new Map<string, number>() for (let i = 0, il = structure.unitSymmetryGroups.length; i < il; ++i) { const unit = structure.unitSymmetryGroups[i].units[0] const { model } = unit if (Unit.isAtomic(unit)) { const { chainAtomSegments, chains } = model.atomicHierarchy const chainIt = Segmentation.transientSegments(chainAtomSegments, unit.elements) while (chainIt.hasNext) { const { index: chainIndex } = chainIt.move() const asymId = chains.label_asym_id.value(chainIndex) if (!map.has(asymId)) map.set(asymId, map.size) } } else if (Unit.isCoarse(unit)) { const { chainElementSegments, asym_id } = Unit.isSpheres(unit) ? model.coarseHierarchy.spheres : model.coarseHierarchy.gaussians const chainIt = Segmentation.transientSegments(chainElementSegments, unit.elements) while (chainIt.hasNext) { const { index: chainIndex } = chainIt.move() const elementIndex = chainElementSegments.offsets[chainIndex] const asymId = asym_id.value(elementIndex) if (!map.has(asymId)) map.set(asymId, map.size) } } } return map } export function ChainIdColorTheme(ctx: ThemeDataContext, props: PD.Values<ChainIdColorThemeParams>): ColorTheme<ChainIdColorThemeParams> { let color: LocationColor let legend: ScaleLegend | TableLegend | undefined if (ctx.structure) { const l = StructureElement.Location.create(ctx.structure) const asymIdSerialMap = getAsymIdSerialMap(ctx.structure.root) const labelTable = Array.from(asymIdSerialMap.keys()) props.palette.params.valueLabel = (i: number) => labelTable[i] const palette = getPalette(asymIdSerialMap.size, props) legend = palette.legend color = (location: Location): Color => { let serial: number | undefined = undefined if (StructureElement.Location.is(location)) { const asym_id = getAsymId(location.unit) serial = asymIdSerialMap.get(asym_id(location)) } else if (Bond.isLocation(location)) { const asym_id = getAsymId(location.aUnit) l.unit = location.aUnit l.element = location.aUnit.elements[location.aIndex] serial = asymIdSerialMap.get(asym_id(l)) } return serial === undefined ? DefaultColor : palette.color(serial) } } else { color = () => DefaultColor } return { factory: ChainIdColorTheme, granularity: 'group', color, props, description: Description, legend } } export const ChainIdColorThemeProvider: ColorTheme.Provider<ChainIdColorThemeParams> = { label: 'Chain Id', factory: ChainIdColorTheme, getParams: getChainIdColorThemeParams, defaultValues: PD.getDefaultValues(ChainIdColorThemeParams), isApplicable: (ctx: ThemeDataContext) => !!ctx.structure }