// Entry point for all the save-molecule functions except molmoda, which should // be accessed directly. import { compileByMolecule } from "./CompileByMolecule"; import { saveTxtFiles, getConvertedTxtsWithNaming } from "./SaveMolModelsUtils"; import { IMolsToConsider, ICompiledNodes, ICmpdNonCmpdFileInfos, } from "./Types"; import { FileInfo } from "@/FileSystem/FileInfo"; import { TreeNodeType } from "@/UI/Navigation/TreeView/TreeInterfaces"; /** * Compiles (organizes) all the molecules. * * @param {IMolsToConsider} molsToConsider The molecules to compile. * @param {boolean} separateComponents Whether to separate components. * @returns {ICompiledNodes} The compiled nodes. */ export function compileMolModels( molsToConsider: IMolsToConsider, separateComponents: boolean ): ICompiledNodes { return compileByMolecule(molsToConsider, separateComponents); } /** * Converts compiled models to file infos. * * @param {ICompiledNodes} compiledNodes The compiled models. * @param {{ [key in TreeNodeType]?: string }} formats Map of formats for each component type. * @param {string} fallbackFormat Format to use if specific type not in map (or for mixed). * @returns {Promise} The file infos. */ export function convertCompiledMolModelsToIFileInfos( compiledNodes: ICompiledNodes, formats: { [key in TreeNodeType]?: string }, fallbackFormat: string ): Promise { const allPromises: Promise[] = []; compiledNodes.byType.forEach((nodeGroups, type) => { const format = formats[type] || fallbackFormat; nodeGroups.forEach(group => { // Always merge the group into one file. allPromises.push(getConvertedTxtsWithNaming(group, format, true, type)); }); }); return Promise.all(allPromises).then((results) => { const flat = results.reduce((acc, val) => acc.concat(val), []); // Populate legacy fields for compatibility if needed, though flat list is usually sufficient for saving const compoundFileInfos = flat.filter(f => f.name.includes("Compound")); const nonCompoundFileInfos = flat.filter(f => !f.name.includes("Compound")); return { allFileInfos: flat, compoundFileInfos, nonCompoundFileInfos }; }); } /** * Saves the compiled models. * * @param {string} filename The filename to save to. * @param {ICmpdNonCmpdFileInfos} infos The file infos. * @returns {Promise} The promise. */ export function saveMolFiles( filename: string, infos: ICmpdNonCmpdFileInfos ): Promise { return saveTxtFiles(infos.allFileInfos, filename); }