import { randomID } from "@/Core/Utils/MiscUtils"; import { sendResponseToMainThread } from "@/Core/WebWorkers/WorkerHelper"; import { FileInfo } from "../FileInfo"; // This runs from within a webworker // declare let Webobabel: any; // let stdOutOrErr = ""; // eslint-disable-next-line @typescript-eslint/ban-ts-comment // @ts-ignore // importScripts("obabel-wasm/obabel.js"); import * as Webobabel from "../../../public/js/obabel-wasm/obabel.js"; let oBabelModReady: any = undefined; let stdOutOrErr = ""; let stdErr = ""; /** * Runs the Open Babel command line program. * * @param {string[]} args The arguments to pass to Open Babel. * @param {FileInfo[]} inputFiles The input files. * @returns {Promise} A promise that resolves to an object that describes * the result and execution. */ function runBabel(args: string[], inputFiles: FileInfo[]): Promise { // Create the oBabelMod only once per webworker if (oBabelModReady === undefined) { // These functions aim to make it easier to access the file system. const fsHelperFuncs = { /** * A helper function that binds the fsHelperFuncs functions to the * Module object. This is so you can use "this" rather than pass it * the Module object. * * @param {any} Module The Module object. * @returns {void} */ _bindModule(Module: any) { // Bind fsHelp functions to this module. This is // so you can use "this" rather than pass it the // Module object. const This = this as any; for (const key in This) { This[key] = This[key].bind(Module); } }, /** * Helper function that creates a directory of the Open Babel file system. * * @param {string} path The path to the directory to create. */ mkdir(path: string) { (this as any).FS.mkdir(path, true, true); }, /** * A helper function that creates a file in the Open Babel file system. * * @param {string} path The path to the text file to create. * @param {string} text The text to write to the file. */ writeFile: function (path: string, text: string) { (this as any).FS.writeFile(path, text, { encoding: "utf-8", mode: 0o777, }); }, /** * A helper function that reads a file on the Open Babel file system. * * @param {string} path The path to the file to read. * @returns {string} The text in the file. */ readFile(path: string): string { return new TextDecoder("utf-8").decode( (this as any).FS.readFile(path) ); }, /** * A helper function that lists the file in a directory on the Open Babel file * system. * * @param {string} path The path to the directory to read. * @returns {string[]} The files in the directory. */ readDir(path: string): string[] { return (this as any).FS.readdir(path); }, /** * A helper function that changes the permissions of a file on the Open Babel * file system. * * @param {string} path The path to the file to change. * @param {string} mode The mode to change to. */ chmod(path: string, mode: string) { (this as any).FS.chmod(path, mode); }, /** * A helper function that deletes a file on the Open Babel file system. * * @param {string} path The path to the file to delete. */ unlink(path: string) { (this as any).FS.unlink(path); }, /** * A helper function that deletes a directory on the Open Babel file system. * * @param {string} path The path to the directory to delete. */ rmdir(path: string) { // Directory must be empty (this as any).FS.rmdir(path); }, }; const Module = { // arguments: args, // arguments: ["-L", "formats"], files: fsHelperFuncs, // filesBeforeRun: [], logReadFiles: true, noInitialRun: true, // noExitRuntime: true, locateFile: (path: string) => { return "obabel-wasm/" + path; }, print: (text: string) => { stdOutOrErr += text + "\n"; }, printErr: (text: string) => { stdOutOrErr += text + "\n"; stdErr += text + "\n"; }, preRun: [ function (This: any) { This.ENV.BABEL_DATADIR = "/data"; }, ], }; Module.files._bindModule(Module); oBabelModReady = Webobabel(Module); } return oBabelModReady .then((mod: any) => { // Create a temorary working directory. const tmpDir = "/tmp_" + randomID() + "/"; mod.files.mkdir(tmpDir); mod.files.chmod(tmpDir, 0o777); // Verify that the names of each inputFile are unique. Throw an // error otherwise. const inputFileNameSet = new Set( inputFiles.map((file) => file.name) ); if (inputFileNameSet.size !== inputFiles.length) { console.log( "Uniq names:", inputFileNameSet, ". Size != ", inputFiles.length ); throw new Error("Input file names must be unique."); } // Save the input files to the virtual file system. for (const file of inputFiles) { mod.files.writeFile(tmpDir + file.name, file.contents); } // You're copying over many input files. You need to know which one // is actually used for this calculation. let inputFileActuallyUsed: FileInfo | undefined = undefined; let outputFileActuallyUsed: string | undefined = undefined; // Modify the arguments to you're readying and writing from the new // temporary directory. for (let i = 0; i < args.length; i++) { if (args[i] === "-O") { // Rewrite output so it goes to the temporary directory. outputFileActuallyUsed = args[i + 1]; args[i + 1] = tmpDir + args[i + 1]; } else if (inputFileNameSet.has(args[i])) { // So not -O. Must be an input file. Rewrite so it goes to // the temporary directory. inputFileActuallyUsed = inputFiles.find( (file) => file.name === args[i] ); args[i] = tmpDir + args[i]; } } // It's important that the input and output files be sufficiently // different. Because -m might overwrite an already existant file // otherwise. let inputFileBaseWithoutNumbers = (( inputFileActuallyUsed )) as FileInfo | string; if (inputFileBaseWithoutNumbers !== undefined) { inputFileBaseWithoutNumbers = ( inputFileBaseWithoutNumbers as FileInfo ).name .replace(/\d/g, "") .split(".")[0]; } const outputFileBaseWithoutNumbers = outputFileActuallyUsed ?.replace(/\d/g, "") .split(".")[0]; if ( inputFileBaseWithoutNumbers === outputFileBaseWithoutNumbers && inputFileActuallyUsed !== undefined ) { throw new Error( "Input and output file names must be sufficiently different: " + (inputFileActuallyUsed).name + " vs. " + outputFileActuallyUsed ); } const filesBeforeRun = mod.files.readDir(tmpDir); try { // I believe callMain is synchronous. // eslint-disable-next-line @typescript-eslint/ban-ts-comment // @ts-ignore mod.callMain(args); } catch (err) { console.log("ERR", err); console.log(args); console.log(inputFiles[0].contents); stdOutOrErr += err; stdErr += err; } const filesAfterRun = mod.files.readDir(tmpDir); // Keep those files in filesAfterRun that are not in // mod.filesBeforeRun. These are the new files. let newFiles = filesAfterRun.filter( (fileName: string) => !filesBeforeRun.includes(fileName) ); if ( newFiles.length === 0 && args.indexOf("-L") === -1 && args.indexOf("--version") === -1 ) { // There was no new files for some reason. Output a warning, and // return the input molecule. console.warn("No new files were created."); newFiles = [inputFileActuallyUsed?.name]; } const contents: string[] = newFiles.map((fileName: string) => { if (fileName === inputFileActuallyUsed?.name) { return "{ERROR}"; } fileName = tmpDir + fileName; return mod.files.readFile(fileName); }); // Remove the temporary directory. Keep only unique. const filesToDelete = [ ...new Set([...newFiles, ...inputFileNameSet]), ]; for (const fileName of filesToDelete) { mod.files.unlink(tmpDir + fileName); } mod.files.rmdir(tmpDir); return [inputFileActuallyUsed?.auxData, contents]; }) .then((outputFilesData: [any, string[]]) => { return { orderIdxs: outputFilesData[0], outputFiles: outputFilesData[1], stdOutOrErr, stdErr, }; }) .catch((err: Error) => { throw err; }); } /** * If the input is a PDB file, and the output is a PDB file, then OpenBabel is * not needed. This function checks for that case, and if so, returns the output * files. * * @param {string[]} args The arguments that would be passed to Open * Babel. * @param {FileInfo[]} inputFiles The input files. * @returns {boolean | Promise} If false, then this function is not * applicable. If a Promise, then this * function is applicable, and the output * files are ready. */ function easyParsePDBIfPossible( args: string[], inputFiles: any ): boolean | Promise { const testArgs = args.filter((arg) => arg !== "-m" && arg !== "-O"); if (testArgs.length !== 2) { return false; } // If here, testArgs is like ['tmpmol0.pdb', 'tmp0.pdb'] // Validate file extensions without additional splits. They must both end in pdb. const fileExt = [".pdb", ".PDB"]; if ( !fileExt.includes(testArgs[0].slice(-4)) || testArgs[0].slice(-4) !== testArgs[1].slice(-4) ) { return false; } // Find the file without iterating over the entire array const fileInfoToUse = inputFiles.find((f: any) => f.name === testArgs[0]); if (!fileInfoToUse) { return false; } // Find lines that are, in their entirety, either END or ENDMDL. Split the // contents on those lines. const pdbTxtToParse = fileInfoToUse.contents.trim(); const lines = pdbTxtToParse.split("\n"); // Efficiently check and add the last line if needed const lastLine = lines[lines.length - 1].trim(); if (lastLine !== "END" && lastLine !== "ENDMDL") { lines.push("END"); } const splitLines: string[][] = []; let currentSplitLine: string[] = []; for (const line of lines) { if (line === "END" || line === "ENDMDL") { splitLines.push(currentSplitLine); currentSplitLine = []; } else { currentSplitLine.push(line); } } return Promise.resolve({ orderIdxs: fileInfoToUse.auxData, outputFiles: splitLines.map((lines) => lines.join("\n")), }); } let currentlyRunning = false; self.onmessage = (params: MessageEvent) => { if (currentlyRunning) { throw new Error("Already running"); } currentlyRunning = true; const argsSets = params.data.map((d: any) => d.args); // params.data.argsSets as string[][]; const inputFiles = params.data.map((d: any) => d.inputFile); // params.data.inputFiles as FileInfo[]; // const outputFilePath = params.outputFilePath as string; const promises = argsSets.map((args: string[]) => { // TODO: You're sending all inputFiles for each runBabel call, because // you can't know which files are needed for each call. It would be // better to somehow persist the files/OpenBabel module and call it // multiple times. Need to investigate. // Args just contains the parameters, e.g., ['tmpmol0.pdb', '-m', '-O', 'tmp0.pdb'] // inputFiles is a LIST of FileInfos. .name is filename, .contents is file contents. // Converting pdb to pdb should not be done with open babel. It is very // slow for large PDB files. But if -p, or --gen3D, then let openbabel // handle it. const pdbToPdbPromise = easyParsePDBIfPossible(args, inputFiles); if (pdbToPdbPromise !== false) { return pdbToPdbPromise; } return runBabel(args, inputFiles); }); Promise.all(promises) .then((results: any) => { sendResponseToMainThread(results); currentlyRunning = false; return; }) .catch((err: Error) => { throw err; }); };