/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author David Sehnal <david.sehnal@gmail.com> */ import { Structure, Model, Format } from 'mol-model/structure'; import { PerformanceMonitor } from 'mol-util/performance-monitor'; import { Cache } from './cache'; import Config from '../config'; import CIF from 'mol-io/reader/cif' import * as util from 'util' import * as fs from 'fs' import * as zlib from 'zlib' import { Job } from './jobs'; import { ConsoleLogger } from 'mol-util/console-logger'; require('util.promisify').shim(); export enum StructureSourceType { File, Cache } export interface StructureInfo { sourceType: StructureSourceType; readTime: number; parseTime: number; createModelTime: number; sourceId: string, entryId: string } export class StructureWrapper { info: StructureInfo; key: string; approximateSize: number; structure: Structure; } export async function getStructure(job: Job): Promise<StructureWrapper> { if (Config.cacheParams.useCache) { const ret = StructureCache.get(job.key); if (ret) return ret; } const ret = await readStructure(job.key, job.sourceId, job.entryId); if (Config.cacheParams.useCache) { StructureCache.add(ret); } return ret; } export const StructureCache = new Cache<StructureWrapper>(s => s.key, s => s.approximateSize); const perf = new PerformanceMonitor(); const readFileAsync = util.promisify(fs.readFile); const unzipAsync = util.promisify<zlib.InputType, Buffer>(zlib.unzip); async function readFile(filename: string) { const isGz = /\.gz$/i.test(filename); if (filename.match(/\.bcif/)) { let input = await readFileAsync(filename) if (isGz) input = await unzipAsync(input); const data = new Uint8Array(input.byteLength); for (let i = 0; i < input.byteLength; i++) data[i] = input[i]; return data; } else { if (isGz) { const data = await unzipAsync(await readFileAsync(filename)); return data.toString('utf8'); } return readFileAsync(filename, 'utf8'); } } async function parseCif(data: string|Uint8Array) { const comp = CIF.parse(data); const parsed = await comp.run(); if (parsed.isError) throw parsed; return parsed.result; } async function readStructure(key: string, sourceId: string, entryId: string) { const filename = sourceId === '_local_' ? entryId : Config.mapFile(sourceId, entryId); if (!filename) throw new Error(`Cound not map '${key}' to a valid filename.`); if (!fs.existsSync(filename)) throw new Error(`Could not map '${key}' to an existing file.`); perf.start('read'); let data; try { data = await readFile(filename); } catch (e) { ConsoleLogger.error(key, '' + e); throw new Error(`Could not read the file for '${key}' from disk.`); } perf.end('read'); perf.start('parse'); const frame = (await parseCif(data)).blocks[0]; perf.end('parse'); perf.start('createModel'); const models = await Model.create(Format.mmCIF(frame)).run(); perf.end('createModel'); const structure = Structure.ofModel(models[0]); const ret: StructureWrapper = { info: { sourceType: StructureSourceType.File, readTime: perf.time('read'), parseTime: perf.time('parse'), createModelTime: perf.time('createModel'), sourceId, entryId }, key, approximateSize: typeof data === 'string' ? 2 * data.length : data.length, structure }; return ret; }