/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose * @author David Sehnal */ import { Unit, StructureElement, StructureProperties as Props } from 'mol-model/structure'; import { Loci } from 'mol-model/loci'; import { OrderedSet } from 'mol-data/int'; // for `labelFirst`, don't create right away to avaiod problems with circular dependencies/imports let elementLocA: StructureElement let elementLocB: StructureElement function setElementLocation(loc: StructureElement, unit: Unit, index: StructureElement.UnitIndex) { loc.unit = unit loc.element = unit.elements[index] } export function labelFirst(loci: Loci): string { if (!elementLocA) elementLocA = StructureElement.create() if (!elementLocB) elementLocB = StructureElement.create() switch (loci.kind) { case 'element-loci': const e = loci.elements[0] if (e) { const el = e.unit.elements[OrderedSet.getAt(e.indices, 0)]; return elementLabel(StructureElement.create(e.unit, el)) } else { return 'Unknown' } case 'link-loci': const bond = loci.links[0] if (bond) { setElementLocation(elementLocA, bond.aUnit, bond.aIndex) setElementLocation(elementLocB, bond.bUnit, bond.bIndex) return `${elementLabel(elementLocA)} - ${elementLabel(elementLocB)}` } else { return 'Unknown' } case 'group-loci': const g = loci.groups[0] if (g) { return g.shape.labels.ref.value[OrderedSet.getAt(g.ids, 0)] } else { return 'Unknown' } case 'every-loci': return 'Everything' case 'empty-loci': return 'Nothing' } } export function elementLabel(loc: StructureElement) { const model = loc.unit.model.label const instance = loc.unit.conformation.operator.name let element = '' if (Unit.isAtomic(loc.unit)) { const asym_id = Props.chain.auth_asym_id(loc) const seq_id = Props.residue.auth_seq_id(loc) const comp_id = Props.residue.auth_comp_id(loc) const atom_id = Props.atom.auth_atom_id(loc) element = `[${comp_id}]${seq_id}:${asym_id}.${atom_id}` } else if (Unit.isCoarse(loc.unit)) { const asym_id = Props.coarse.asym_id(loc) const seq_id_begin = Props.coarse.seq_id_begin(loc) const seq_id_end = Props.coarse.seq_id_end(loc) if (seq_id_begin === seq_id_end) { const entityKey = Props.coarse.entityKey(loc) const seq = loc.unit.model.sequence.byEntityKey[entityKey] const comp_id = seq.compId.value(seq_id_begin - 1) // 1-indexed element = `[${comp_id}]${seq_id_begin}:${asym_id}` } else { element = `${seq_id_begin}-${seq_id_end}:${asym_id}` } } else { element = 'unknown' } return `${model} ${instance} ${element}` }