/** * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { StructureProperties, StructureElement, Link, 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 { ScaleLegend } from '../../mol-util/color/scale'; import { Table, Column } from '../../mol-data/db'; import { mmCIF_Schema } from '../../mol-io/reader/cif/schema/mmcif'; import { getPaletteParams, getPalette } from '../../mol-util/color/palette'; import { TableLegend } from '../../mol-util/color/lists'; const DefaultColor = Color(0xFAFAFA) const Description = 'Gives ranges of a polymer chain a color based on the entity source it originates from. Genes get the same color per entity.' export const EntitySourceColorThemeParams = { ...getPaletteParams({ type: 'set', setList: 'set-3' }), } export type EntitySourceColorThemeParams = typeof EntitySourceColorThemeParams export function getEntitySourceColorThemeParams(ctx: ThemeDataContext) { const params = PD.clone(EntitySourceColorThemeParams) if (ctx.structure) { if (getMaps(ctx.structure.root.models).srcKeySerialMap.size > 12) { params.palette.defaultValue.name = 'scale' params.palette.defaultValue.params = { list: 'red-yellow-blue' } } } return params } function modelEntityKey(modelIndex: number, entityId: string) { return `${modelIndex}|${entityId}` } type EntitySrc = Table<{ entity_id: mmCIF_Schema['entity_src_gen']['entity_id'], pdbx_src_id: mmCIF_Schema['entity_src_gen']['pdbx_src_id'], pdbx_beg_seq_num: mmCIF_Schema['entity_src_gen']['pdbx_beg_seq_num'], pdbx_end_seq_num: mmCIF_Schema['entity_src_gen']['pdbx_end_seq_num'], }> type GeneSrcGene = Column function srcKey(modelIndex: number, entityId: string, srcId: number, gene: string) { return `${modelIndex}|${entityId}|${gene ? gene : srcId}` } function addSrc(seqToSrcByModelEntity: Map, srcKeySerialMap: Map, modelIndex: number, model: Model, entity_src: EntitySrc, gene_src_gene?: GeneSrcGene) { const { entity_id, pdbx_src_id, pdbx_beg_seq_num, pdbx_end_seq_num } = entity_src for (let j = 0, jl = entity_src._rowCount; j < jl; ++j) { const entityId = entity_id.value(j) const mK = modelEntityKey(modelIndex, entityId) let seqToSrc: Int16Array if (!seqToSrcByModelEntity.has(mK)) { const entityIndex = model.entities.getEntityIndex(entityId) const seq = model.sequence.sequences[entityIndex].sequence seqToSrc = new Int16Array(seq.sequence.length) seqToSrcByModelEntity.set(mK, seqToSrc) } else { seqToSrc = seqToSrcByModelEntity.get(mK)! } const sK = srcKey(modelIndex, entityId, pdbx_src_id.value(j), gene_src_gene ? gene_src_gene.value(j).join(',') : '') // may not be given (= 0) indicating src is for the whole seq const beg = pdbx_beg_seq_num.valueKind(j) === Column.ValueKind.Present ? pdbx_beg_seq_num.value(j) : 1 const end = pdbx_end_seq_num.valueKind(j) === Column.ValueKind.Present ? pdbx_end_seq_num.value(j) : seqToSrc.length let srcIndex: number // serial no starting from 1 if (srcKeySerialMap.has(sK)) { srcIndex = srcKeySerialMap.get(sK)! } else { srcIndex = srcKeySerialMap.size + 1 srcKeySerialMap.set(sK, srcIndex) } // set src index for (let i = beg, il = end; i <= il; ++i) { seqToSrc[i - 1] = srcIndex } } } function getMaps(models: ReadonlyArray) { const seqToSrcByModelEntity = new Map() const srcKeySerialMap = new Map() // serial no starting from 1 for (let i = 0, il = models.length; i ): ColorTheme { let color: LocationColor let legend: ScaleLegend | TableLegend | undefined if (ctx.structure) { const l = StructureElement.Location.create() const { models } = ctx.structure.root const { seqToSrcByModelEntity, srcKeySerialMap } = getMaps(models) const palette = getPalette(srcKeySerialMap.size + 1, props) legend = palette.legend const getSrcColor = (location: StructureElement.Location) => { const modelIndex = models.indexOf(location.unit.model) const entityId = StructureProperties.entity.id(location) const mK = modelEntityKey(modelIndex, entityId) const seqToSrc = seqToSrcByModelEntity.get(mK) if (seqToSrc) { // minus 1 to convert seqId to array index return palette.color(seqToSrc[StructureProperties.residue.label_seq_id(location) - 1]) } else { return DefaultColor } } color = (location: Location): Color => { if (StructureElement.Location.is(location)) { return getSrcColor(location) } else if (Link.isLocation(location)) { l.unit = location.aUnit l.element = location.aUnit.elements[location.aIndex] return getSrcColor(l) } return DefaultColor } } else { color = () => DefaultColor } return { factory: EntitySourceColorTheme, granularity: 'group', color, props, description: Description, legend } } export const EntitySourceColorThemeProvider: ColorTheme.Provider = { label: 'Entity Source', factory: EntitySourceColorTheme, getParams: getEntitySourceColorThemeParams, defaultValues: PD.getDefaultValues(EntitySourceColorThemeParams), isApplicable: (ctx: ThemeDataContext) => !!ctx.structure }