import type { TreeNodeList } from "@/TreeNodes/TreeNodeList/TreeNodeList"; import { parseMolecularModelFromTexts } from "./ParseMolModelsUtils"; import { IFormatInfo } from "../Types/MolFormats"; import { FileInfo } from "@/FileSystem/FileInfo"; import { IGen3DOptions, convertFileInfosOpenBabel } from "@/FileSystem/OpenBabel/OpenBabel"; /** * Uses OpenBabel to parse the a molecular-model file. * * @param {FileInfo} fileInfo The file to parse. * @param {IFormatInfo} formatInfo The format of the file. * @param {boolean} [desalt=false] Whether to desalt the * molecules. * @param {IGen3DOptions} [gen3D=undefined] Whether and how to generate 3D * coordinates. * @param {boolean} [surpressMsgs=false] Whether to surpress messages. * @returns {Promise} A promise that resolves when the file is * parsed. The promise resolves to an array of TreeNode objects, one for each * frame. Can also resolve void. */ export function parseUsingOpenBabel( fileInfo: FileInfo, formatInfo: IFormatInfo, desalt = false, gen3D?: IGen3DOptions, surpressMsgs?: boolean ): Promise { const targetFormat = formatInfo.hasBondOrders ? "mol2" : "pdb"; // Convert it to MOL2 format and load that using 3dmoljs. return convertFileInfosOpenBabel([fileInfo], targetFormat, gen3D, undefined, desalt, surpressMsgs) .then((contents: string[]) => { const hasMultipleFrames = contents.length > 1; const fileInfos = contents.map((c, i) => { // Separate basename and extension. // Need to account for multiple frames. let { name } = fileInfo; if (hasMultipleFrames) { // const prts = getFileNameParts(fileInfo.name); // name = `(frame ${i + 1}) ${prts.basename}.${prts.ext}`; name = `(frame${i + 1}) ${fileInfo.name}`; } return new FileInfo({ contents: c, name: name, }); }); return parseMolecularModelFromTexts( fileInfos, targetFormat ); }) .catch((err) => { // It's a catch block for the promise returned by // convertMolFormatOpenBabel. throw err; }); }