@chemistry/mol3dview/dist/src/molecule3d/CellAtom.d.ts

Crystal Structure Viewer

import { Element } from "@chemistry/elements";
import { Matrix3x4, Vec3 } from "@chemistry/math";
import { Atom } from "./Atom";
import { Link } from "./Link";
import { UnitCell } from "./UnitCell";
export declare class CellAtom {
    /**
     * Atom ID within molecule
     */
    id: number;
    /**
     * label
     * @type {string}
     */
    label: string;
    /**
     * Element
     * @type {Element}
     */
    element: Element;
    /**
     * Cartezian position of Atom
     */
    position: Vec3;
    /**
     * Unit Cell
     */
    unitCell: UnitCell;
    /**
     * Fractional position of Atom
     */
    fractional: Vec3;
    /**
     * Occupancy
     */
    occupancy: number;
    /**
     * Isotropic U
     */
    uiso: number;
    /**
     * Disorder Assembly
     */
    assembly: string;
    /**
     * Disorder Group
     */
    group: string;
    /**
     * List of Atoms Created From this Cell Atom
     */
    children: Atom[];
    /**
     * List of connected atoms
     */
    links: Link[];
    constructor(data: {
        id: number;
        unitCell: UnitCell;
        type: string;
        label: string;
        x: number;
        y: number;
        z: number;
        occupancy: number;
        uiso: number;
        assembly: string;
        group: string;
    });
    /**
     * Add link to another element
     */
    addLink(otherAtom: CellAtom, symetry: Matrix3x4): void;
    getLinks(): Link[];
    /**
     * Returns true if Cell Atom has Chield with Specific position
     */
    hasChild(position: Vec3): boolean;
    /**
     * Return Chield Atom with Specifified Position or null if not found
     */
    getChild(position: Vec3): Atom;
    /**
     * Return true if has Atom with Specified symetry position
     */
    hasChieldWithSymetry(symetry: Matrix3x4): boolean;
    /**
     * Return Chield Atom with Specifified symetry or similar atom liing on the same spot
     */
    getChieldWithSymetry(symetry: Matrix3x4): Atom;
    /**
     * Create Atom & return it based on this Cell Atom
     * and set correct settings
     */
    createAtom(symetry: Matrix3x4, addToChields: boolean): Atom;
}