import { IMolsToConsider } from "@/FileSystem/LoadSaveMolModels/SaveMolModels/Types"; import { getMoleculesFromStore } from "@/Store/StoreExternalAccess"; import { TreeNode } from "../../../TreeNodes/TreeNode/TreeNode"; import { SelectedType, TreeNodeType } from "./TreeInterfaces"; import { TreeNodeList } from "../../../TreeNodes/TreeNodeList/TreeNodeList"; import { treeNodeDeepClone } from "../../../TreeNodes/Deserializers"; import { makeEasyParser } from "@/FileSystem/LoadSaveMolModels/ParseMolModels/EasyParser"; import { EasyParserParent } from "@/FileSystem/LoadSaveMolModels/ParseMolModels/EasyParser/EasyParserParent"; import * as api from "@/Api"; import { YesNo } from "@/UI/MessageAlerts/Popups/InterfacesAndEnums"; import { getSetting } from "@/Plugins/Core/Settings/LoadSaveSettings"; /** * Selects nodes in a list based on a condition function. * * @param {TreeNodeList} treeNodeList The list of nodes to process. * @param {(node: TreeNode) => boolean} conditionFunc Returns true if the node should be selected. */ export function selectNodesBasedOnCondition( treeNodeList: TreeNodeList, conditionFunc: (node: TreeNode) => boolean ) { const allNodes = treeNodeList.flattened; allNodes.forEach((n) => { if (conditionFunc(n)) { n.selected = SelectedType.True; } else { n.selected = SelectedType.False; } }); } /** * Given a IMolsToConsider variable, gets the molecules to consider. * * @param {IMolsToConsider} molsToConsider The molsToUse variable. * @param {TreeNodeList} [terminalNodes] The list of molecules to consider. * If undefined, gets all molecules * from VueX store. * @returns {TreeNodeList} The molecules to consider. */ export function getTerminalNodesToConsider( molsToConsider: IMolsToConsider, terminalNodes?: TreeNodeList ): TreeNodeList { if (terminalNodes === undefined) { terminalNodes = getMoleculesFromStore(); } // Get the terminal nodes terminalNodes = terminalNodes.filters.onlyTerminal; let molsToKeep = new TreeNodeList(); if (molsToConsider.visible) { molsToKeep.extend(terminalNodes.filters.keepVisible()); } if (molsToConsider.selected) { molsToKeep.extend(terminalNodes.filters.keepSelected()); } if (molsToConsider.hiddenAndUnselected) { molsToKeep.extend( // mol_filter_ok terminalNodes.filter( (m: TreeNode) => !m.visible && m.selected === SelectedType.False ) ); } // Make sure there are no duplicates (visible and selected, for example). molsToKeep = molsToKeep.filters.onlyUnique; return molsToKeep; } /** * Clones a list of molecules, optionally including their ancestors (direct) and * all children. Also assigns new ids, etc. Can't be under TreeNodeList because * it calls treeNodeDeepClone (circular dependencies). * * @param {TreeNodeList} treeNodeList The list of molecules to clone. * @param {boolean} [includeAncestors=true] If true, includes the ancestors * of the molecules in the clone. * @returns {Promise} A promise that resolves the cloned list of * molecules. */ export function cloneMolsWithAncestry( treeNodeList: TreeNodeList, includeAncestors = true ): Promise { const allMols = getMoleculesFromStore(); const promises: Promise[] = []; treeNodeList.forEach((nodeToActOn: TreeNode) => { // Get ancestors if includeAncestors specified let nodeGenealogy: TreeNodeList; if (includeAncestors) { // nodeGenealogy = getNodeAncestory(nodeToActOn.id as string, allMols); nodeGenealogy = nodeToActOn.getAncestry(allMols); // Make shallow copies of all the nodes in the ancestory for (let i = 0; i < nodeGenealogy.length; i++) { // nodeGenealogy.set(i, new TreeNode({ ...nodeGenealogy.get(i) })); const clonedNode = nodeGenealogy.get(i).shallowCopy(); nodeGenealogy.set(i, clonedNode); } // Empty the nodes except for the last one (which is the same as // nodeToActOn). To avoid including sibling nodes (outside of this // ancestory). for (let i = 0; i < nodeGenealogy.length - 1; i++) { // TODO: This is clearing nodes from main molecule. Has not made // copies nodeGenealogy.get(i).clearChildren(); } // Place each node in the ancestory under the next node. for (let i = 0; i < nodeGenealogy.length - 1; i++) { nodeGenealogy.get(i).nodes?.push(nodeGenealogy.get(i + 1)); // Also, parentId nodeGenealogy.get(i + 1).parentId = nodeGenealogy.get(i).id; } } else { // No ancestors requested. Just include this one. nodeGenealogy = new TreeNodeList([nodeToActOn.shallowCopy()]); } // Now you must make a deep copy of everything from the top node down, // including children of current nodeToActOn. const clonedTree = treeNodeDeepClone(nodeGenealogy.get(0), true) .then((topNode: TreeNode): TreeNode => { // Get all the nodes as a flat TreeNodeList, including topNode. This // is just to make it easier to process each node. const allNodesFlattened = new TreeNodeList([topNode]); const children = topNode.nodes; if (children) { allNodesFlattened.extend(children.flattened); } // Also unselect, unfocus, and mark as viewerDirty. allNodesFlattened.forEach((node: TreeNode) => { node.selected = SelectedType.False; node.viewerDirty = true; node.focused = false; }); return topNode; }) .catch((err: Error) => { throw err; }); promises.push(clonedTree); }); return Promise.all(promises).then((treeNodes: TreeNode[]) => { return new TreeNodeList(treeNodes); }); } /** * Merges a list of molecules into a single molecule. * * @param {TreeNodeList} nodeList The list of molecules to merge. * @param {string} [newName="mergedMol"] The name of the new merged * molecule. * @returns {Promise} A promise that resolves the merged molecule. */ export function mergeTreeNodes( nodeList: TreeNodeList, newName = "mergedMol" ): Promise { // Start by deepcloning all the molecules return Promise.all( nodeList.map((node: TreeNode) => { return treeNodeDeepClone(node, true); // reid }) ) .then((nodeList: TreeNode[]) => { const merged = nodeList[0]; for (let i = 1; i < nodeList.length; i++) { merged.mergeInto(nodeList[i]); } merged.title = newName; return merged; }) .catch((err: Error) => { throw err; }); // const treeNode = nodeList.get(0); // // Keep going through the nodes of each container and merge them into the // // first container. // for (let i = 1; i < nodeList.length; i++) { // const treeNode = nodeList.get(i); // // Get the terminal nodes // const terminalNodes = new TreeNodeList([treeNode]).filters // .onlyTerminal; // // Get ancestry of each terminal node // terminalNodes.forEach((terminalNode) => { // const ancestry = terminalNode.getAncestry( // new TreeNodeList([treeNode]) // ); // // Remove first one, which is the root node // ancestry.shift(); // let treeNodePointer = treeNode; // const mergedMolNodesTitles = treeNodePointer.nodes?.map( // (node: TreeNode) => node.title // ) as string[]; // while ( // mergedMolNodesTitles?.indexOf(ancestry.get(0).title) !== -1 // ) { // if (!mergedTreeNodePointer.nodes) { // // When does this happen? // break; // } // // Update the pointer // mergedTreeNodePointer = // mergedTreeNodePointer.nodes.find( // (node: TreeNode) => node.title === ancestry.get(0).title // ) as TreeNode; // // Remove the first node from the ancestry // ancestry.shift(); // } // // You've reached the place where the node should be added. First, // // update its parentId. // const nodeToAdd = ancestry.get(0); // nodeToAdd.parentId = mergedTreeNodePointer.id; // // And add it // mergedTreeNodePointer.nodes?.push(nodeToAdd); // }); // } // mergedTreeNode.title = newName; // return mergedTreeNode; } /** * Retrieves unique residue names and IDs from all currently visible terminal * molecular models. * * @returns {{ names: string[], ids: number[] }} An object containing an * alphabetically sorted array of unique residue names and a numerically * sorted array of unique residue IDs. */ export function getUniqueResiduesFromVisibleMolecules(): { names: string[]; ids: number[]; } { const allMolecules: TreeNodeList = getMoleculesFromStore(); const visibleTerminalNodes: TreeNodeList = allMolecules.filters.onlyTerminal.filters.keepVisible(); const allResidueNames = new Set(); const allResidueIds = new Set(); visibleTerminalNodes.forEach((node: TreeNode) => { if (node.model) { const parser: EasyParserParent = makeEasyParser(node.model); const { names: nodeResNames, ids: nodeResIds } = parser.getUniqueResidues(); nodeResNames.forEach((name) => allResidueNames.add(name)); nodeResIds.forEach((id) => allResidueIds.add(id)); } }); return { names: Array.from(allResidueNames).sort(), ids: Array.from(allResidueIds).sort((a, b) => a - b), }; } /** * Organizes a flat list of terminal TreeNode objects into a standard hierarchical structure. * * @param {TreeNode[]} treeNodes The flat list of terminal nodes to organize. * @param {string} rootTitle The title for the root node of the new hierarchy. * @param {boolean} [divideCompoundsByChain=true] Whether to group compounds by chain. * @returns {TreeNode} The new root TreeNode containing the organized hierarchy. */ export function organizeNodesIntoHierarchy( treeNodes: TreeNode[], rootTitle: string, divideCompoundsByChain = true ): TreeNode { // Divide the nodes into categories for all possible types. const categories: { [key: string]: any } = {}; for (const treeNode of treeNodes) { if (treeNode.type) { let categoryName = treeNode.type.charAt(0).toUpperCase() + treeNode.type.slice(1); if ( [ TreeNodeType.Compound, TreeNodeType.Metal, TreeNodeType.Lipid, TreeNodeType.Ions, ].includes(treeNode.type) ) { categoryName += "s"; } if (!categories[categoryName]) { categories[categoryName] = []; } categories[categoryName].push(treeNode); } } // Further divide the Compounds into chains. if (categories["Compounds"]) { if (divideCompoundsByChain) { const compounds = categories["Compounds"]; const newCompounds: { [key: string]: TreeNode[] } = {}; // Fallback list of chains to assign if a compound has NO chain defined. const availableChainsOrig = "ABCDEFGHIJKLMNOPQRSTUVWXYZ".split(""); for (const treeNode of compounds) { const chain = getChain(treeNode, availableChainsOrig); if (!newCompounds[chain]) { newCompounds[chain] = []; } newCompounds[chain].push(treeNode); } categories["Compounds"] = newCompounds; } else { categories["Compounds"] = { A: categories["Compounds"], }; } } // Create the root node const rootNode = new TreeNode({ title: rootTitle, treeExpanded: false, visible: true, selected: SelectedType.False, focused: false, viewerDirty: true, nodes: new TreeNodeList([]), }); const categoryOrder = [ "Protein", "Nucleic", "Compounds", "Metals", "Lipids", "Ions", "Solvent", ]; const titleToTypeMap: Map = new Map([ ["Protein", TreeNodeType.Protein], ["Nucleic", TreeNodeType.Nucleic], ["Compounds", TreeNodeType.Compound], ["Metals", TreeNodeType.Metal], ["Lipids", TreeNodeType.Lipid], ["Ions", TreeNodeType.Ions], ["Solvent", TreeNodeType.Solvent], ]); for (const title of categoryOrder) { const type = titleToTypeMap.get(title); if (!type || !categories[title] || categories[title].length === 0) { continue; } const categoryNode = new TreeNode({ title: title, treeExpanded: false, visible: true, selected: SelectedType.False, focused: false, viewerDirty: true, type: type, nodes: new TreeNodeList([]), }); rootNode.nodes?.push(categoryNode); if (title === "Compounds") { for (const chain of Object.keys(categories[title])) { const chainNode = new TreeNode({ title: chain as string, treeExpanded: false, visible: true, selected: SelectedType.False, focused: false, viewerDirty: true, type: type, nodes: new TreeNodeList(categories[title][chain]), }); categoryNode.nodes?.push(chainNode); } } else { // Logic for other categories that are grouped by chain directly const availableChainsOrig = "ABCDEFGHIJKLMNOPQRSTUVWXYZ".split(""); for (const treeNode of categories[title]) { const chain = getChain(treeNode, availableChainsOrig); treeNode.title = chain as string; categoryNode.nodes?.push(treeNode); } } } return rootNode; } /** * Gets the chain of a given tree node. * * @param {TreeNode} treeNode The tree node. * @param {string[]} availableChains The available chains to use if the node has no chain. * @returns {string} The chain. */ function getChain(treeNode: TreeNode, availableChains: string[]): string { let chain: string | undefined = undefined; if (!treeNode.model) { // If there's no model, use first available chain from the fallback list. chain = availableChains.shift(); } else { const firstAtom = makeEasyParser(treeNode.model).getAtom(0); if (!firstAtom) { // If there are no atoms in the model, use first available chain. chain = availableChains.shift(); } else { const firstAtomChain = firstAtom.chain; if (firstAtomChain === "" || firstAtomChain === undefined) { // If the first atom has no chain, use first available chain. chain = availableChains.shift(); } else { // Use the actual chain from the molecule. chain = firstAtomChain; } } } return chain || "A"; // Fallback to 'A' if everything else fails } /** * Given a list of tree nodes, flattens them to terminals and organizes them into a standard hierarchy. * * @param {TreeNode[]} treeNodes The tree nodes to organize. * @param {string} rootNodeTitle The title for the root node of the new hierarchy. * @param {boolean} [divideCompoundsByChain=true] Whether to divide compounds by chain. * @returns {TreeNode} The root tree node of the loaded tree. */ export function loadHierarchicallyFromTreeNodes( treeNodes: TreeNode[], rootNodeTitle: string, divideCompoundsByChain = true ): TreeNode { // Consider only the terminal nodes const allTreeNodes: TreeNode[] = []; for (const treeNode of treeNodes) { if (treeNode.nodes) { const terminalNodes = treeNode.nodes.terminals; const nodes = terminalNodes._nodes; if (nodes.length === 1) { nodes[0].title = treeNode.title; } else { for (let i = 0; i < nodes.length; i++) { nodes[i].title = `${treeNode.title}:${i + 1}`; } } allTreeNodes.push(...nodes); } else { allTreeNodes.push(treeNode); } } return organizeNodesIntoHierarchy( allTreeNodes, rootNodeTitle, divideCompoundsByChain ); } /** * Toggles visibility of a list of nodes. If too many nodes are to become * visible, it prompts the user for confirmation. * * @param {TreeNodeList} nodesToToggle The list of nodes whose visibility should * be toggled. */ export async function toggleVisibilityWithConfirmation( nodesToToggle: TreeNodeList ): Promise { if (nodesToToggle.length === 0) { return; } // Determine the new visibility state. If any node is visible, all will be hidden. const anyVisible = nodesToToggle.some((n) => n.visible); const newVisibleState = !anyVisible; const performToggle = () => { nodesToToggle.forEach((nodeToToggle: TreeNode) => { nodeToToggle.visible = newVisibleState; // This setter will propagate to children. nodeToToggle.viewerDirty = true; }); }; if (newVisibleState) { // Only prompt when making nodes visible const allAffectedTerminals = new TreeNodeList(); nodesToToggle.forEach((node) => { if (node.model) { // is terminal allAffectedTerminals.push(node); } else if (node.nodes) { // is container allAffectedTerminals.extend(node.nodes.terminals); } }); const uniqueTerminals = allAffectedTerminals.filters.onlyUnique; const countToMakeVisible = uniqueTerminals.filter( (n) => !n.visible ).length; const visibilityThreshold = await getSetting("initialCompoundsVisible"); if (countToMakeVisible > visibilityThreshold) { const resp = await api.messages.popupYesNo( `You are about to make ${countToMakeVisible} molecules visible at once. This may impact performance. Do you want to continue?`, "Performance Warning", "Yes, Continue", "Cancel" ); if (resp === YesNo.Yes) { performToggle(); } // If No or Cancel, do nothing. } else { performToggle(); } } else { // Hiding nodes doesn't need a warning performToggle(); } }