import { randomID } from "@/Core/Utils/MiscUtils"; import { FileInfo } from "@/FileSystem/FileInfo"; import { getMoleculesFromStore, pushToStoreList, setStoreVar, } from "@/Store/StoreExternalAccess"; import type { GLModel } from "@/UI/Panels/Viewer/GLModelType"; import { TreeNodeType, SelectedType, ITreeNodeData, IAtom, IRegion, IBox, RegionType, } from "../../UI/Navigation/TreeView/TreeInterfaces"; import { TreeNodeList } from "../TreeNodeList/TreeNodeList"; import { newTreeNodeList, setupMakerFuncs } from "../TreeNodeMakers"; import { TreeNodeAncestry } from "./_Ancestry"; import { TreeNodeDescriptions } from "./_Descriptions"; import { store } from "@/Store"; import { visualizationApi } from "@/Api/Visualization"; import { expandAndShowAllMolsInTree } from "@/Testing/SetupTests"; import { IFileInfo } from "@/FileSystem/Types"; import { makeEasyParser } from "@/FileSystem/LoadSaveMolModels/ParseMolModels/EasyParser"; import { ILoadMolParams } from "@/FileSystem/LoadSaveMolModels/ParseMolModels/Types"; import { ISelAndStyle } from "@/Core/Styling/SelAndStyleInterfaces"; import { updateStylesInViewer } from "@/Core/Styling/StyleManager"; import { getSetting } from "@/Plugins/Core/Settings/LoadSaveSettings"; import { isTest } from "@/Core/GlobalVars"; import { _convertTreeNodeList } from "@/FileSystem/LoadSaveMolModels/ConvertMolModels/_ConvertTreeNodeList"; // Deserialized (object-based) version of TreeNode export interface ITreeNode { // Properties common to both non-terminal and terminal nodes. title: string; // appears in tree type?: TreeNodeType; id?: string; // random id for nodes parentId?: string; // parent id for tree src?: string; // typically, the file name treeExpanded: boolean; visible: boolean; selected: SelectedType; // Not bool (string enum). "false" vs. false. focused: boolean; viewerDirty: boolean; // triggers 3dmoljs viewer data?: { [key: string]: ITreeNodeData }; // key is title of chart, etc. tags?: string[]; // tags for this node. Mostly just plugin ids of plugins used to generate this node. // These are specifically for terminal nodes styles?: ISelAndStyle[]; // styles and selections for this node model?: IAtom[] | GLModel | IFileInfo; region?: IRegion; // These are specifically for non-terminal nodes nodes?: TreeNodeList; // Next level down in menu. So if molecule, } /** * TreeNode class. */ export class TreeNode { // Properties common to both non-terminal and terminal nodes. title: string; // appears in tree type?: TreeNodeType; id?: string; // random id for nodes parentId?: string; // parent id for tree src?: string; // typically, the file name treeExpanded: boolean; _visible: boolean; _selected: SelectedType; // Not bool (string enum). "false" vs. false. focused: boolean; viewerDirty: boolean; // triggers 3dmoljs viewer data?: { [key: string]: ITreeNodeData }; // key is title of chart, etc. tags?: string[]; // tags for this node. Mostly just plugin ids of plugins used to generate this node. // These are specifically for non-terminal nodes nodes?: TreeNodeList; // Next level down in menu. So if molecule, // These are specifically for terminal nodes model?: IAtom[] | GLModel | IFileInfo; // IAtom in worker, GLMoldel in main thread styles?: ISelAndStyle[]; // styles and selections for this node region?: IRegion; public triggerId = ""; // Purpose of this is just to trigger reactivity if needed private _descriptions: TreeNodeDescriptions; private _ancestry: TreeNodeAncestry; /** * The constructor. * * @param {ITreeNode} params The parameters. */ constructor(params: ITreeNode) { // this._title = this.fixTitle(params.title); this.title = params.title; this.type = params.type; // If no id, create one. if (!params.id) { params.id = randomID(); } this.id = params.id; this.parentId = params.parentId; this.src = params.src; this.treeExpanded = params.treeExpanded; this._visible = params.visible; this._selected = params.selected; this.focused = params.focused; this.viewerDirty = params.viewerDirty; this.data = params.data; this.tags = params.tags; this.nodes = params.nodes; this.model = params.model; this.styles = params.styles; this.region = params.region; this._descriptions = new TreeNodeDescriptions(this); this._ancestry = new TreeNodeAncestry(this); // For chaining return this; } /** * Get the selected state. * * @returns {SelectedType} The selected state. */ get selected(): SelectedType { return this._selected; } /** * Set the selected state. * * @param {SelectedType} val The selected state. */ set selected(val: SelectedType) { // Set to dirty to trigger rerender of molecule (with yellow outline to // indicate selected). this.viewerDirty = true; this._selected = val; } /** * Triggers reactivity. This is useful on rare occasions you need to trigger * reactivity explicitly. Tested on the main, root node. May work on others. */ public triggerReactivity() { this.triggerId = randomID(); } // private fixTitle(title: string): string { // if (title === undefined) { // // eslint-disable-next-line @typescript-eslint/ban-ts-comment // // @ts-ignore // return undefined; // } // // If there is "(" in the title, update it to : (trying to enforce // // consistency). // title = title.replace("(", ":"); // title = title.replace(")", ":"); // while (title.indexOf(" :") !== -1) { // title = title.replace(" :", ":"); // } // while (title.indexOf(": ") !== -1) { // title = title.replace(": ", ":"); // } // title = title.trim(); // // If ends in :, remove // if (title.endsWith(":")) { // title = title.slice(0, title.length - 1); // } // return title; // } // public get title(): string { // return this._title; // } // public set title(val: string) { // val = this.fixTitle(val); // this._title = val; // } /** * Get whether this node is visible. * * @returns {boolean} Whether this node is visible. */ public get visible(): boolean { return this._visible; } /** * Set whether this node is visible. * * @param {boolean} val Whether this node is visible. */ public set visible(val: boolean) { // Make this one visible as well as all its children. this.nodes?.flattened.forEach((nd) => { nd._visible = val; }); this._visible = val; } /** * Set this node's visibility without affecting its children. */ public set visibleWithoutChildren(val: boolean) { // Regular visible propogates to children. This just affects this node. this._visible = val; } /** * Get the descriptions subclass. * * @returns {TreeNodeDescriptions} The descriptions subclass. */ public get descriptions(): TreeNodeDescriptions { return this._descriptions; } /** * Get the parent node of the current node. * * @returns {TreeNode | undefined} The parent node, or undefined if there * is no parent. */ public get parentTreeNode(): TreeNode | undefined { const ancestors = this.getAncestry(store.state.molecules); return ancestors.get(ancestors.length - 2); } /** * Serialize the TreeNode (removes objects). * * @returns {ITreeNode} The serialized TreeNode. */ public serialize(): ITreeNode { const obj: { [key: string]: any } = {}; for (const key in this) { if (key === "nodes" && this.nodes) { obj["nodes"] = (this.nodes as TreeNodeList).serialize !== undefined ? (this.nodes as TreeNodeList).serialize() : this.nodes; } else if (key === "model" && this.model) { // If stored as GLModel (depreciated), convert to IAtom[] so // serializable. if ((this.model as GLModel).selectedAtoms !== undefined) { obj["model"] = (this.model as GLModel).selectedAtoms({}); // Remove some data that's not likely needed to reduce file // size. const keysToRemove = [ "pdbline", "uMat", // "intersectionShape", // This is needed ]; obj["model"] = obj["model"].map((atom: IAtom) => { for (const key of keysToRemove) { if ((atom as any)[key]) { delete (atom as any)[key]; } } return atom; }); } else { obj["model"] = JSON.parse(JSON.stringify(this.model)); } } else { const element = this[key]; if (element !== undefined) { if (key.startsWith("_")) { // Skip this one continue; } obj[key] = JSON.parse(JSON.stringify(element)); } } } // You must add "visible" manually because it's a getter, not a // property. obj["visible"] = this.visible; return obj as ITreeNode; } /** * Shallow copy the TreeNode. Doesn't recreate GLModel objects, for example. * * @returns {TreeNode} The shallow copy. */ public shallowCopy(): TreeNode { const prop: { [key: string]: any } = {}; for (const key in this) { prop[key] = this[key]; } if (prop.nodes) { prop.nodes = (prop.nodes as TreeNodeList).copy.shallow; } return new TreeNode(prop as ITreeNode); } /** * Clears the children of the node. */ public clearChildren() { if (this.nodes) { this.nodes.clear(); } } /** * Get a nodes ancestory. First element is most distant ancestor (greatest * grandparent), and last is this node itself. * * @param {TreeNodeList} [mols=undefined] The list of molecules to * search. If undefined, uses all * molecules. * @returns {TreeNodeList} The list of nodes in the ancestory. */ public getAncestry(mols?: TreeNodeList): TreeNodeList { if (mols === undefined) { mols = getMoleculesFromStore(); } return this._ancestry.getAncestry(mols); } /** * Convert this TreeNode to a specified molecular format. * * @param {string} targetExt The extension of the format to * convert to. * @param {boolean} [considerDescendants=false] If true and this is a container node, * its descendants will be merged into a single file. * @returns {Promise} The text-formatted (e.g., PDB, MOL2) string as a FileInfo object. */ public toFileInfo( targetExt: string, considerDescendants = false ): Promise { let nodesToConvert: TreeNodeList; let merge = false; if (this.model) { // It's a terminal node with a model. Always convert just this node. nodesToConvert = new TreeNodeList([this]); merge = false; } else if (this.nodes && this.nodes.terminals.length > 0) { // It's a container node. if (considerDescendants) { // Get all its terminal descendants and merge them. nodesToConvert = this.nodes.terminals; merge = true; } else { // Default behavior for a container: cannot be converted directly. return Promise.reject( new Error( `Cannot convert container node "${this.title}" directly. To convert its contents, set considerDescendants to true.` ) ); } } else { // It's an empty or non-convertible node. return Promise.reject( new Error( `Node "${this.title}" has no model or descendant nodes with models to convert.` ) ); } return _convertTreeNodeList(nodesToConvert, targetExt, merge) .then((fileInfos: FileInfo[]) => { if (fileInfos.length === 0) { // This can happen if conversion yields no output. throw new Error( `Conversion of node "${this.title}" to "${targetExt}" resulted in an empty file.` ); } return fileInfos[0]; }) .catch((err: Error) => { throw err; }); } /** * Creates a new TreeNode. Putting this in a function here helps with circular * dependencies. * * @param {ITreeNode} params The parameters to create the TreeNode with. * @returns {TreeNode} The new TreeNode. */ public newTreeNode(params: ITreeNode): TreeNode { // To help with circular dependencies. return new TreeNode(params); } /** * Get the depth of the tree (number of descendents). * * @returns {number} The depth of the tree. */ public get depth(): number { let maxDepthFound = 1; const recurse = (node: TreeNode, depthSoFar: number) => { if (node.nodes) { node.nodes.forEach((child: TreeNode) => { recurse(child, depthSoFar + 1); }); } if (depthSoFar > maxDepthFound) { maxDepthFound = depthSoFar; } return depthSoFar; }; recurse(this, 1); return maxDepthFound; } /** * Merge another node into this one. In place. * * @param {TreeNode} otherNode The node to merge into this one. */ public mergeInto(otherNode: TreeNode) { // Verify that both have the same depth // if (this.depth !== otherNode.depth) { // throw new Error("Cannot merge nodes with different depths."); // } // if (this.nodes === undefined) { // throw new Error("Cannot merge nodes with undefined children."); // } otherNode.nodes?.forEach((otherChild: TreeNode) => { const otherNodeType = otherChild.type; // Does this type exist in this node? const thisChild = this.nodes?.find((child: TreeNode) => { return child.type === otherNodeType; }); if (thisChild === undefined) { // No, so just add it. Straightforward. otherChild.parentId = this.id; this.nodes?.push(otherChild); } else { // This one does have a child node of the same type. if ( thisChild.nodes === undefined && otherChild.nodes === undefined ) { // They are both terminal nodes. Add as siblings. otherChild.parentId = this.id; this.nodes?.push(otherChild); } else { // Not temrinal nodes, so need to merge each of the children // in other one into this one. thisChild.mergeInto(otherChild); } } }); } /** * Assigns new ids to all nodes in the tree. This is useful when cloning a * tree, for example. This is done in place. It also fixed all parentIds. */ reassignAllIds() { // Get all the nodes (flat). const allNodes = new TreeNodeList([this]).flattened; // Go through each node and assign a new id. allNodes.forEach((node: TreeNode) => { node.id = randomID(); }); // Go through each node that has children and assign the new parentIds. allNodes.forEach((node: TreeNode) => { if (node.nodes) { node.nodes.forEach((child: TreeNode) => { child.parentId = node.id; }); } }); } /** * A helper function. Adds this node to the molecules in the vuex store. * * @param {string | null} tag The tag to add to this * node. * @param {boolean} [reassignIds=true] Whether to reassign * IDs to the new nodes * to avoid collisions. * Set to false when * loading a saved * session. * @param {boolean} [terminalNodeTitleRevisable=true] Whether the title of * the terminal node * should be revisable. * Revised if there is * only one terminal * node. If you're adding * nodes incrementally, * good to set to false. * @param {boolean} [resetVisibilityAndSelection=true] Whether to make the molecule * visible and unselected. Set to false * when loading a saved session where these * properties should be preserved. */ public async addToMainTree( tag: string | null, reassignIds = true, terminalNodeTitleRevisable = true, resetVisibilityAndSelection = true ) { if (reassignIds) { this.reassignAllIds(); } if (isTest) { // If it's a test, open it with all nodes expanded. expandAndShowAllMolsInTree(); } // Get all nodes in the subtree to set selection and tags. const allNodesInSubtree = new TreeNodeList([this]).flattened; // Add tag if provided. if (tag) { allNodesInSubtree.forEach((node) => { if (node.tags === undefined) { node.tags = []; } // Avoid adding duplicate tags. if (!node.tags.includes(tag)) { node.tags.push(tag); } }); } if (resetVisibilityAndSelection) { // Set visibility to true for this node and all its non-terminal children. allNodesInSubtree.forEach((node) => { if (node.nodes) { // It's a container node node.visible = true; } }); this.visible = true; // For terminal nodes, make only the first few visible. const terminalNodes = this.nodes ? this.nodes.terminals : new TreeNodeList([]); if (this.model) { // This node is a terminal node itself. terminalNodes.push(this); } const initialCompoundsVisible = await getSetting( "initialCompoundsVisible" ); terminalNodes.forEach((node, i) => { node.visible = i < initialCompoundsVisible; }); // Ensure nodes are not selected when added. allNodesInSubtree.forEach((node) => { node.selected = SelectedType.False; }); } // If this node has only one terminal node, and that terminal, prepend // the top-level title to the title of the terminal node. if ( terminalNodeTitleRevisable && this.nodes && this.nodes.terminals.length === 1 ) { this.nodes.terminals.get(0).title = `${this.title}:${ this.nodes.terminals.get(0).title }`; } pushToStoreList("molecules", this); if (store.state.projectTitle === "") { const topAncestor = this.getAncestry(getMoleculesFromStore()).get( 0 ); if (topAncestor && topAncestor.title) { setStoreVar("projectTitle", topAncestor.title); } } // If you add new molecules to the tree, focus on everything. const viewer = await visualizationApi.viewer; // Set the style according to the current user specs. updateStylesInViewer(); viewer.zoomOnFocused(); } /** * Gets the box surrounding the model. * * @param {number} [padding=3.4] The padding to add to the box. * @returns {IBox} The box. */ public getBoxRegion(padding = 3.4): IBox { // Note 3.4 is approximate vdw diameter of carbon. // Get all the nodes and subnodes with models (including this one). const nodesWithModels = newTreeNodeList([this]).filters.keepModels( true, true ).nodes; const xs: number[] = []; const ys: number[] = []; const zs: number[] = []; nodesWithModels.forEach((node: TreeNode) => { const model = node.model as GLModel; // Get atoms const { atoms } = makeEasyParser(model); xs.push(...atoms.map((atom: IAtom) => atom.x as number)); ys.push(...atoms.map((atom: IAtom) => atom.y as number)); zs.push(...atoms.map((atom: IAtom) => atom.z as number)); }); // Get min and max x, y, and z const minX = Math.min(...xs); const maxX = Math.max(...xs); const minY = Math.min(...ys); const maxY = Math.max(...ys); const minZ = Math.min(...zs); const maxZ = Math.max(...zs); // Get box center const centerX = (minX + maxX) / 2; const centerY = (minY + maxY) / 2; const centerZ = (minZ + maxZ) / 2; // Try to get color of this node if you can find it. let color: string | undefined = undefined; if (this.styles && this.styles.length > 0) { for (const style of this.styles) { const colors = [ style.surface?.color, style.sphere?.color, style.cartoon?.color, style.stick?.color, style.line?.color, ]; // Get first color in colors that is not undefined color = colors.find((c: string | undefined) => c !== undefined); if (color !== undefined) { break; } } } if (color === undefined) { // If none of the styles can a color attribute set, just use red. color = "red"; } return { type: RegionType.Box, center: [centerX, centerY, centerZ], opacity: 0.5, color: color, movable: true, dimensions: [ maxX - minX + padding, maxY - minY + padding, maxZ - minZ + padding, ], } as IBox; } } /** * Defines the maker functions for TreeNode and TreeNodeList. This is done * here to avoid circular dependencies. */ export function defineMakerFuncs() { setupMakerFuncs( new TreeNode({} as ITreeNode).newTreeNode, new TreeNodeList([]).newTreeNodeList ); }