File size: 2,640 Bytes
71174bc | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 | // 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<ICmpdNonCmpdFileInfos>} The file infos.
*/
export function convertCompiledMolModelsToIFileInfos(
compiledNodes: ICompiledNodes,
formats: { [key in TreeNodeType]?: string },
fallbackFormat: string
): Promise<ICmpdNonCmpdFileInfos> {
const allPromises: Promise<FileInfo[]>[] = [];
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<any>} The promise.
*/
export function saveMolFiles(
filename: string,
infos: ICmpdNonCmpdFileInfos
): Promise<any> {
return saveTxtFiles(infos.allFileInfos, filename);
}
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