import { getMoleculesFromStore } from "@/Store/StoreExternalAccess"; import { TreeNodeList } from "@/TreeNodes/TreeNodeList/TreeNodeList"; import { getTerminalNodesToConsider } from "@/UI/Navigation/TreeView/TreeUtils"; import { IMolsToConsider, ICompiledNodes } from "./Types"; import { TreeNodeType } from "@/UI/Navigation/TreeView/TreeInterfaces"; import { TreeNode } from "@/TreeNodes/TreeNode/TreeNode"; /** * Runs the job when the user wants to save in a non-molmoda format, by * molecule. * * @param {IMolsToConsider} molsToConsider The molecules to save. * @param {boolean} separateComponents Whether to separate components into different files. * @returns {ICompiledNodes} The compiled nodes organized by type and grouping. */ export function compileByMolecule( molsToConsider: IMolsToConsider, separateComponents: boolean ): ICompiledNodes { // Not using molmoda format. Create ZIP file with protein and small // molecules. const byType = new Map(); const nodeGroups: TreeNodeList[] = []; const compoundsNodes = new TreeNodeList(); getMoleculesFromStore().forEach((topLevelNode) => { // Get all descendants for this molecule const allNodes = new TreeNodeList([topLevelNode]); if (topLevelNode.nodes) { allNodes.extend(topLevelNode.nodes); } // Filter based on user selection (visible, selected, etc.) let terminalNodes = getTerminalNodesToConsider( molsToConsider, allNodes ); // Remove undefineds, regions terminalNodes = terminalNodes.filters.removeUndefined(); terminalNodes = terminalNodes.filters.keepRegions(false); if (terminalNodes.length === 0) return; if (separateComponents) { // Group by type const nodesByType = new Map(); // Helper lists for legacy output const nonCompoundNodesForThisMol = new TreeNodeList(); terminalNodes.forEach((node) => { const type = node.type || TreeNodeType.Other; if (!nodesByType.has(type)) { nodesByType.set(type, new TreeNodeList()); } nodesByType.get(type)?.push(node); // Legacy population if (type === TreeNodeType.Compound) { compoundsNodes.push(node); } else { nonCompoundNodesForThisMol.push(node); } }); // Process each type for byType map nodesByType.forEach((nodes, type) => { if (!byType.has(type)) { byType.set(type, []); } // Compounds are always saved individually (one file per compound) if (type === TreeNodeType.Compound) { nodes.forEach((node) => { byType.get(type)?.push(new TreeNodeList([node])); }); } else { // Other components (Protein, Nucleic, Metal, etc.) are grouped per top-level molecule. // So all chains of Protein A go into one file. byType.get(type)?.push(nodes); } }); // Legacy: Add non-compound nodes group if (nonCompoundNodesForThisMol.length > 0) { nodeGroups.push(nonCompoundNodesForThisMol); } } else { // Lump everything for this molecule into one group under 'Other' (or mix) if (!byType.has(TreeNodeType.Other)) { byType.set(TreeNodeType.Other, []); } byType.get(TreeNodeType.Other)?.push(terminalNodes); // For legacy compatibility, if we aren't separating, we treat everything as a "non-compound" group usually, // or we separate compounds if they exist? // Original behavior for !keepCompoundsSeparate was grouping everything into nodeGroups. // But usually keepCompoundsSeparate passed to compileByMolecule was true in the calling code of compileMolModels. // In compileMolModels (original), if !keepCompoundsSeparate, it grouped everything. // Here, if separateComponents is false, we put everything in nodeGroups. nodeGroups.push(terminalNodes); } }); return { byType, nodeGroups, compoundsNodes }; }