/** * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Color, ColorScale } from '../../mol-util/color'; import { StructureElement, Unit, Bond, ElementIndex } from '../../mol-model/structure'; import { Location } from '../../mol-model/location'; import { ColorTheme } from '../color'; import { ParamDefinition as PD } from '../../mol-util/param-definition'; import { ThemeDataContext } from '../theme'; const DefaultUncertaintyColor = Color(0xffff99); const Description = `Assigns a color based on the uncertainty or disorder of an element's position, e.g. B-factor or RMSF, depending on the data availability and experimental technique.`; export const UncertaintyColorThemeParams = { domain: PD.Interval([0, 100]), list: PD.ColorList('red-white-blue', { presetKind: 'scale' }), }; export type UncertaintyColorThemeParams = typeof UncertaintyColorThemeParams export function getUncertaintyColorThemeParams(ctx: ThemeDataContext) { return UncertaintyColorThemeParams; // TODO return copy } export function getUncertainty(unit: Unit, element: ElementIndex): number { if (Unit.isAtomic(unit)) { return unit.model.atomicConformation.B_iso_or_equiv.value(element); } else if (Unit.isSpheres(unit)) { return unit.model.coarseConformation.spheres.rmsf[element]; } else { return 0; } } export function UncertaintyColorTheme(ctx: ThemeDataContext, props: PD.Values): ColorTheme { const scale = ColorScale.create({ reverse: true, domain: props.domain, listOrName: props.list.colors, }); // TODO calc domain based on data, set min/max as 10/90 percentile to be robust against outliers function color(location: Location): Color { if (StructureElement.Location.is(location)) { return scale.color(getUncertainty(location.unit, location.element)); } else if (Bond.isLocation(location)) { return scale.color(getUncertainty(location.aUnit, location.aUnit.elements[location.aIndex])); } return DefaultUncertaintyColor; } return { factory: UncertaintyColorTheme, granularity: 'group', preferSmoothing: true, color, props, description: Description, legend: scale ? scale.legend : undefined }; } export const UncertaintyColorThemeProvider: ColorTheme.Provider = { name: 'uncertainty', label: 'Uncertainty/Disorder', category: ColorTheme.Category.Atom, factory: UncertaintyColorTheme, getParams: getUncertaintyColorThemeParams, defaultValues: PD.getDefaultValues(UncertaintyColorThemeParams), isApplicable: (ctx: ThemeDataContext) => !!ctx.structure && ctx.structure.models.some(m => m.atomicConformation.B_iso_or_equiv.isDefined || m.coarseHierarchy.isDefined) };