/** * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Unit, StructureProperties, StructureElement, Bond, Structure, Model } 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'; const DefaultList = 'many-distinct'; const DefaultColor = Color(0xFAFAFA); const Description = 'Gives every chain a color based on its `asym_id` value.'; export const ChainIdColorThemeParams = { asymId: PD.Select('auth', PD.arrayToOptions(['auth', 'label'])), ...getPaletteParams({ type: 'colors', colorList: DefaultList }), }; export type ChainIdColorThemeParams = typeof ChainIdColorThemeParams export function getChainIdColorThemeParams(ctx: ThemeDataContext) { const params = PD.clone(ChainIdColorThemeParams); if (ctx.structure?.models.some(m => m.coarseHierarchy.isDefined)) { params.asymId.defaultValue = 'label'; } return params; } type AsymIdType = 'auth' | 'label'; function getAsymId(unit: Unit, type: AsymIdType): StructureElement.Property { switch (unit.kind) { case Unit.Kind.Atomic: return type === 'auth' ? StructureProperties.chain.auth_asym_id : StructureProperties.chain.label_asym_id; case Unit.Kind.Spheres: case Unit.Kind.Gaussians: return StructureProperties.coarse.asym_id; } } function getAsymIdKey(location: StructureElement.Location, type: AsymIdType) { const asymId = getAsymId(location.unit, type)(location); return location.structure.root.models.length > 1 ? getKey(location.unit.model, asymId) : asymId; } function getKey(model: Model, asymId: string) { return `${asymId}|${(Model.Index.get(model).value || 0) + 1}`; } function getAsymIdSerialMap(structure: Structure, type: AsymIdType) { const map = new Map(); for (const m of structure.models) { const asymIdOffset = Model.AsymIdOffset.get(m).value; const offset = (type === 'auth' ? asymIdOffset?.auth : asymIdOffset?.label) || 0; let count = 0; m.properties.structAsymMap.forEach(({ auth_id }, label_id) => { const asymId = type === 'auth' ? auth_id : label_id; const k = structure.models.length > 1 ? getKey(m, asymId) : asymId; if (!map.has(k)) { map.set(k, count + offset); ++count; } }); } return map; } export function ChainIdColorTheme(ctx: ThemeDataContext, props: PD.Values): ColorTheme { let color: LocationColor; let legend: ScaleLegend | TableLegend | undefined; if (ctx.structure) { const l = StructureElement.Location.create(ctx.structure.root); const asymIdSerialMap = getAsymIdSerialMap(ctx.structure.root, props.asymId); const labelTable = Array.from(asymIdSerialMap.keys()); const valueLabel = (i: number) => labelTable[i]; const palette = getPalette(asymIdSerialMap.size, props, { valueLabel }); legend = palette.legend; color = (location: Location): Color => { let serial: number | undefined = undefined; if (StructureElement.Location.is(location)) { const k = getAsymIdKey(location, props.asymId); serial = asymIdSerialMap.get(k); } else if (Bond.isLocation(location)) { l.unit = location.aUnit; l.element = location.aUnit.elements[location.aIndex]; const k = getAsymIdKey(l, props.asymId); serial = asymIdSerialMap.get(k); } 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 = { name: 'chain-id', label: 'Chain Id', category: ColorTheme.Category.Chain, factory: ChainIdColorTheme, getParams: getChainIdColorThemeParams, defaultValues: PD.getDefaultValues(ChainIdColorThemeParams), isApplicable: (ctx: ThemeDataContext) => !!ctx.structure };