/** * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info. * * @author David Sehnal <david.sehnal@gmail.com> */ import { RawData } from '../formats' import mmCIF from '../../../mol-io/reader/cif/schema/mmcif' import Model from '../../model' import Interval from '../../../mol-base/collections/integer/interval' import Segmentation from '../../../mol-base/collections/integer/segmentation' function findModelBounds(data: mmCIF, startIndex: number) { const num = data.atom_site.pdbx_PDB_model_num; const atomCount = num.rowCount; if (!num.isDefined) return Interval.ofBounds(startIndex, atomCount); let endIndex = startIndex + 1; while (endIndex < atomCount && num.areValuesEqual(startIndex, endIndex)) endIndex++; return Interval.ofBounds(startIndex, endIndex); } function segment(data: mmCIF, bounds: Interval) { const start = Interval.start(bounds), end = Interval.end(bounds); const residues = [0], chains = [0], entities = [0]; const { label_entity_id, auth_asym_id, auth_seq_id, pdbx_PDB_ins_code } = data.atom_site; let offset = 1; for (let i = start + 1; i < end; i++) { const newEntity = !label_entity_id.areValuesEqual(i - 1, i); const newChain = newEntity || !auth_asym_id.areValuesEqual(i - 1, i); const newResidue = newChain || !auth_seq_id.areValuesEqual(i - 1, i) || !pdbx_PDB_ins_code.areValuesEqual(i - 1, i); if (newEntity) entities[entities.length] = offset; if (newResidue) residues[residues.length] = offset; if (newChain) chains[chains.length] = offset; offset++; } residues[residues.length] = offset; chains[chains.length] = offset; entities[entities.length] = offset; return { residues: Segmentation.create(residues), chains: Segmentation.create(chains), entities: Segmentation.create(entities) }; } function createModel(raw: RawData, data: mmCIF, bounds: Interval): Model { const segments = segment(data, bounds); return { sourceData: raw, common: 0 as any, macromolecule: 0 as any, atomCount: Interval.size(bounds), segments }; } function buildModels(data: mmCIF): ArrayLike<Model> { const raw: RawData = { source: 'mmCIF', data }; const models: Model[] = []; const atomCount = data.atom_site._rowCount; if (atomCount === 0) return models; let modelStart = 0; while (modelStart < atomCount) { const bounds = findModelBounds(data, modelStart); const model = createModel(raw, data, bounds); models.push(model); modelStart = Interval.end(bounds); } return models; } export default buildModels;