/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Unit, StructureElement, Bond, ElementIndex } from '../../mol-model/structure'; import { ColorScale, Color } from '../../mol-util/color'; import { Location } from '../../mol-model/location'; import { ColorTheme } from '../color'; import { ParamDefinition as PD } from '../../mol-util/param-definition'; import { ThemeDataContext } from '../../mol-theme/theme'; const DefaultColor = Color(0xCCCCCC); const Description = 'Gives every polymer residue a color based on its `seq_id` value.'; export const SequenceIdColorThemeParams = { list: PD.ColorList('turbo', { presetKind: 'scale' }), }; export type SequenceIdColorThemeParams = typeof SequenceIdColorThemeParams export function getSequenceIdColorThemeParams(ctx: ThemeDataContext) { return SequenceIdColorThemeParams; // TODO return copy } function getSeqId(unit: Unit, element: ElementIndex): number { const { model } = unit; switch (unit.kind) { case Unit.Kind.Atomic: const residueIndex = model.atomicHierarchy.residueAtomSegments.index[element]; return model.atomicHierarchy.residues.label_seq_id.value(residueIndex); case Unit.Kind.Spheres: return Math.round( (model.coarseHierarchy.spheres.seq_id_begin.value(element) + model.coarseHierarchy.spheres.seq_id_end.value(element)) / 2 ); case Unit.Kind.Gaussians: return Math.round( (model.coarseHierarchy.gaussians.seq_id_begin.value(element) + model.coarseHierarchy.gaussians.seq_id_end.value(element)) / 2 ); } } function getSequenceLength(unit: Unit, element: ElementIndex) { const { model } = unit; let entityId = ''; switch (unit.kind) { case Unit.Kind.Atomic: const chainIndex = model.atomicHierarchy.chainAtomSegments.index[element]; entityId = model.atomicHierarchy.chains.label_entity_id.value(chainIndex); break; case Unit.Kind.Spheres: entityId = model.coarseHierarchy.spheres.entity_id.value(element); break; case Unit.Kind.Gaussians: entityId = model.coarseHierarchy.gaussians.entity_id.value(element); break; } if (entityId === '') return 0; const entityIndex = model.entities.getEntityIndex(entityId); if (entityIndex === -1) return 0; const entity = model.sequence.byEntityKey[entityIndex]; if (entity === undefined) return 0; return entity.sequence.length; } export function SequenceIdColorTheme(ctx: ThemeDataContext, props: PD.Values): ColorTheme { const scale = ColorScale.create({ listOrName: props.list.colors, minLabel: 'Start', maxLabel: 'End', }); const color = (location: Location): Color => { if (StructureElement.Location.is(location)) { const { unit, element } = location; const seq_id = getSeqId(unit, element); if (seq_id > 0) { const seqLen = getSequenceLength(unit, element); if (seqLen) { scale.setDomain(0, seqLen - 1); return scale.color(seq_id); } } } else if (Bond.isLocation(location)) { const { aUnit, aIndex } = location; const seq_id = getSeqId(aUnit, aUnit.elements[aIndex]); if (seq_id > 0) { const seqLen = getSequenceLength(aUnit, aUnit.elements[aIndex]); if (seqLen) { scale.setDomain(0, seqLen - 1); return scale.color(seq_id); } } } return DefaultColor; }; return { factory: SequenceIdColorTheme, granularity: 'group', color, props, description: Description, legend: scale ? scale.legend : undefined }; } export const SequenceIdColorThemeProvider: ColorTheme.Provider = { name: 'sequence-id', label: 'Sequence Id', category: ColorTheme.Category.Residue, factory: SequenceIdColorTheme, getParams: getSequenceIdColorThemeParams, defaultValues: PD.getDefaultValues(SequenceIdColorThemeParams), isApplicable: (ctx: ThemeDataContext) => !!ctx.structure };