// This runs from within a webworker import { sendResponseToMainThread, waitForDataFromMainThread, } from "@/Core/WebWorkers/WorkerHelper"; // import { defaultFpocketParams } from "./FPocketWebTypes"; // eslint-disable-next-line @typescript-eslint/ban-ts-comment // @ts-ignore importScripts("fpocketweb/FpocketWeb.min.js"); /** * Helper function to convert a field from fpocket output to a number. * * @param {string} s The string to convert * @returns {number} The number */ function numConvert(s: string): number { return parseFloat(s.split(":")[1].replace("\t", "").trim()); } /** * Helper function to convert fpocket output to a table format. * * @param {string} infoTxt The fpocket output. * @returns {any[]} The table data. */ function extraInfoTableData(infoTxt: string): any[] { const data = infoTxt.split("\n\n"); const items = []; for (let i = 0; i < data.length; i++) { const tmp = data[i].split("\n"); if (tmp.length > 1) { items.push({ // 'pocket': i + 1, // Leave lower case Score: numConvert(tmp[1]), Druggability: numConvert(tmp[2]), "Alpha Spheres": numConvert(tmp[3]), "Total SASA": numConvert(tmp[4]), "Polar SASA": numConvert(tmp[5]), "Apolar SASA": numConvert(tmp[6]), Volume: numConvert(tmp[7]), "Mean Local Hydrophobic Density": numConvert(tmp[8]), "Mean Alpha Sphere Radius": numConvert(tmp[9]), "Mean Alpha Sphere Solvent Access": numConvert(tmp[10]), "Apolar Alpha Sphere Proportion": numConvert(tmp[11]), "Hydrophobicity Score": numConvert(tmp[12]), "Volume Score": numConvert(tmp[13]), "Polarity Score": numConvert(tmp[14]), "Charge Score": numConvert(tmp[15]), "Proportion of Polar Atoms": numConvert(tmp[16]), "Alpha Sphere Density": numConvert(tmp[17]), "Center of Mass, Alpha Sphere Max Distance": numConvert( tmp[18] ), Flexibility: numConvert(tmp[19]), }); } } return items; } waitForDataFromMainThread() .then((paramsBatch: any[]) => { const responsePromises: Promise[] = []; for (const params of paramsBatch) { const fPocketParams = params.userArgs; // TODO: You've received a batch of fpocket parameters, but you're // creating a new fpocket object for each one. Would be good to // reuse existing object for slight speedup. responsePromises.push( new Promise((resolve) => { FpocketWeb.start( fPocketParams, // {} as IFpocketParams, // fPocketParams, params.pdbName, params.pdbContents, // onDone callback ( outPdbFileTxt: string, stdOut: string, stdErr: string, infoTxt: string ) => { resolve({ outPdbFileTxt, stdOut, stdErr, pocketProps: extraInfoTableData(infoTxt), }); }, // onError callback (errObj: any) => { resolve({ error: errObj["message"], }); }, "fpocketweb/" // Utils.curPath() + "FpocketWeb/" // TODO: Good to implement something like this in molmoda. ); }) ); } return Promise.all(responsePromises); }) .then((responses: any[]) => { sendResponseToMainThread(responses); return; }) .catch((err: Error) => { throw err; });