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449 lines
9.9 KiB
449 lines
9.9 KiB
2 years ago
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<!DOCTYPE html>
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<html>
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<head>
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<title>three.js css3d - molecules</title>
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<meta charset="utf-8">
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<meta name="viewport" content="width=device-width, user-scalable=no, minimum-scale=1.0, maximum-scale=1.0">
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<link type="text/css" rel="stylesheet" href="main.css">
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<style>
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body {
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background-color: #050505;
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background: radial-gradient(ellipse at center, rgba(43,45,48,1) 0%,rgba(0,0,0,1) 100%);
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}
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.bond {
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width: 5px;
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height: 10px;
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background: #eee;
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display: block;
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}
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</style>
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</head>
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<body>
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<div id="container"></div>
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<div id="info"><a href="https://threejs.org" target="_blank" rel="noopener">three.js</a> css3d - molecules</div>
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<!-- Import maps polyfill -->
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<!-- Remove this when import maps will be widely supported -->
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<script async src="https://unpkg.com/es-module-shims@1.3.6/dist/es-module-shims.js"></script>
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<script type="importmap">
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{
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"imports": {
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"three": "../build/three.module.js",
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"three/addons/": "./jsm/"
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}
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}
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</script>
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<script type="module">
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import * as THREE from 'three';
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import { TrackballControls } from 'three/addons/controls/TrackballControls.js';
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import { PDBLoader } from 'three/addons/loaders/PDBLoader.js';
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import { CSS3DRenderer, CSS3DObject, CSS3DSprite } from 'three/addons/renderers/CSS3DRenderer.js';
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import { GUI } from 'three/addons/libs/lil-gui.module.min.js';
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let camera, scene, renderer;
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let controls;
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let root;
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const objects = [];
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const tmpVec1 = new THREE.Vector3();
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const tmpVec2 = new THREE.Vector3();
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const tmpVec3 = new THREE.Vector3();
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const tmpVec4 = new THREE.Vector3();
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const offset = new THREE.Vector3();
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const VIZ_TYPE = {
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'Atoms': 0,
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'Bonds': 1,
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'Atoms + Bonds': 2
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};
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const MOLECULES = {
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'Ethanol': 'ethanol.pdb',
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'Aspirin': 'aspirin.pdb',
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'Caffeine': 'caffeine.pdb',
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'Nicotine': 'nicotine.pdb',
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'LSD': 'lsd.pdb',
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'Cocaine': 'cocaine.pdb',
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'Cholesterol': 'cholesterol.pdb',
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'Lycopene': 'lycopene.pdb',
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'Glucose': 'glucose.pdb',
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'Aluminium oxide': 'Al2O3.pdb',
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'Cubane': 'cubane.pdb',
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'Copper': 'cu.pdb',
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'Fluorite': 'caf2.pdb',
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'Salt': 'nacl.pdb',
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'YBCO superconductor': 'ybco.pdb',
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'Buckyball': 'buckyball.pdb',
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// 'Diamond': 'diamond.pdb',
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'Graphite': 'graphite.pdb'
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};
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const params = {
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vizType: 2,
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molecule: 'caffeine.pdb'
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};
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const loader = new PDBLoader();
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const colorSpriteMap = {};
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const baseSprite = document.createElement( 'img' );
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init();
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animate();
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function init() {
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camera = new THREE.PerspectiveCamera( 70, window.innerWidth / window.innerHeight, 1, 5000 );
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camera.position.z = 1000;
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scene = new THREE.Scene();
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root = new THREE.Object3D();
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scene.add( root );
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//
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renderer = new CSS3DRenderer();
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renderer.setSize( window.innerWidth, window.innerHeight );
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document.getElementById( 'container' ).appendChild( renderer.domElement );
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//
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controls = new TrackballControls( camera, renderer.domElement );
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controls.rotateSpeed = 0.5;
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//
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baseSprite.onload = function () {
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loadMolecule( params.molecule );
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};
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baseSprite.src = 'textures/sprites/ball.png';
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//
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window.addEventListener( 'resize', onWindowResize );
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//
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const gui = new GUI();
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gui.add( params, 'vizType', VIZ_TYPE ).onChange( changeVizType );
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gui.add( params, 'molecule', MOLECULES ).onChange( loadMolecule );
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gui.open();
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}
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function changeVizType( value ) {
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if ( value === 0 ) showAtoms();
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else if ( value === 1 ) showBonds();
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else showAtomsBonds();
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}
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//
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function showAtoms() {
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for ( let i = 0; i < objects.length; i ++ ) {
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const object = objects[ i ];
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if ( object instanceof CSS3DSprite ) {
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object.element.style.display = '';
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object.visible = true;
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} else {
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object.element.style.display = 'none';
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object.visible = false;
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}
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}
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}
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function showBonds() {
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for ( let i = 0; i < objects.length; i ++ ) {
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const object = objects[ i ];
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if ( object instanceof CSS3DSprite ) {
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object.element.style.display = 'none';
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object.visible = false;
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} else {
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object.element.style.display = '';
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object.element.style.height = object.userData.bondLengthFull;
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object.visible = true;
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}
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}
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}
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function showAtomsBonds() {
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for ( let i = 0; i < objects.length; i ++ ) {
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const object = objects[ i ];
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object.element.style.display = '';
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object.visible = true;
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if ( ! ( object instanceof CSS3DSprite ) ) {
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object.element.style.height = object.userData.bondLengthShort;
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}
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}
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}
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//
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function colorify( ctx, width, height, color ) {
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const r = color.r, g = color.g, b = color.b;
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const imageData = ctx.getImageData( 0, 0, width, height );
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const data = imageData.data;
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for ( let i = 0, l = data.length; i < l; i += 4 ) {
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data[ i + 0 ] *= r;
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data[ i + 1 ] *= g;
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data[ i + 2 ] *= b;
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}
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ctx.putImageData( imageData, 0, 0 );
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}
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function imageToCanvas( image ) {
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const width = image.width;
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const height = image.height;
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const canvas = document.createElement( 'canvas' );
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canvas.width = width;
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canvas.height = height;
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const context = canvas.getContext( '2d' );
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context.drawImage( image, 0, 0, width, height );
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return canvas;
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}
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//
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function loadMolecule( model ) {
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const url = 'models/pdb/' + model;
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for ( let i = 0; i < objects.length; i ++ ) {
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const object = objects[ i ];
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object.parent.remove( object );
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}
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objects.length = 0;
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loader.load( url, function ( pdb ) {
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const geometryAtoms = pdb.geometryAtoms;
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const geometryBonds = pdb.geometryBonds;
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const json = pdb.json;
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geometryAtoms.computeBoundingBox();
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geometryAtoms.boundingBox.getCenter( offset ).negate();
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geometryAtoms.translate( offset.x, offset.y, offset.z );
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geometryBonds.translate( offset.x, offset.y, offset.z );
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const positionAtoms = geometryAtoms.getAttribute( 'position' );
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const colorAtoms = geometryAtoms.getAttribute( 'color' );
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const position = new THREE.Vector3();
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const color = new THREE.Color();
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for ( let i = 0; i < positionAtoms.count; i ++ ) {
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position.fromBufferAttribute( positionAtoms, i );
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color.fromBufferAttribute( colorAtoms, i );
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const atomJSON = json.atoms[ i ];
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const element = atomJSON[ 4 ];
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if ( ! colorSpriteMap[ element ] ) {
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const canvas = imageToCanvas( baseSprite );
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const context = canvas.getContext( '2d' );
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colorify( context, canvas.width, canvas.height, color );
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const dataUrl = canvas.toDataURL();
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colorSpriteMap[ element ] = dataUrl;
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}
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const colorSprite = colorSpriteMap[ element ];
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const atom = document.createElement( 'img' );
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atom.src = colorSprite;
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const object = new CSS3DSprite( atom );
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object.position.copy( position );
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object.position.multiplyScalar( 75 );
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object.matrixAutoUpdate = false;
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object.updateMatrix();
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root.add( object );
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objects.push( object );
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}
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const positionBonds = geometryBonds.getAttribute( 'position' );
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const start = new THREE.Vector3();
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const end = new THREE.Vector3();
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for ( let i = 0; i < positionBonds.count; i += 2 ) {
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start.fromBufferAttribute( positionBonds, i );
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end.fromBufferAttribute( positionBonds, i + 1 );
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start.multiplyScalar( 75 );
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end.multiplyScalar( 75 );
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tmpVec1.subVectors( end, start );
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const bondLength = tmpVec1.length() - 50;
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//
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let bond = document.createElement( 'div' );
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bond.className = 'bond';
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bond.style.height = bondLength + 'px';
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let object = new CSS3DObject( bond );
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object.position.copy( start );
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object.position.lerp( end, 0.5 );
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object.userData.bondLengthShort = bondLength + 'px';
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object.userData.bondLengthFull = ( bondLength + 55 ) + 'px';
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//
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const axis = tmpVec2.set( 0, 1, 0 ).cross( tmpVec1 );
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const radians = Math.acos( tmpVec3.set( 0, 1, 0 ).dot( tmpVec4.copy( tmpVec1 ).normalize() ) );
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const objMatrix = new THREE.Matrix4().makeRotationAxis( axis.normalize(), radians );
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object.matrix.copy( objMatrix );
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object.quaternion.setFromRotationMatrix( object.matrix );
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object.matrixAutoUpdate = false;
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object.updateMatrix();
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root.add( object );
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objects.push( object );
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//
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bond = document.createElement( 'div' );
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bond.className = 'bond';
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bond.style.height = bondLength + 'px';
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const joint = new THREE.Object3D( bond );
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joint.position.copy( start );
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joint.position.lerp( end, 0.5 );
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joint.matrix.copy( objMatrix );
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joint.quaternion.setFromRotationMatrix( joint.matrix );
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joint.matrixAutoUpdate = false;
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joint.updateMatrix();
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object = new CSS3DObject( bond );
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object.rotation.y = Math.PI / 2;
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object.matrixAutoUpdate = false;
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object.updateMatrix();
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object.userData.bondLengthShort = bondLength + 'px';
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object.userData.bondLengthFull = ( bondLength + 55 ) + 'px';
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object.userData.joint = joint;
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joint.add( object );
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root.add( joint );
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objects.push( object );
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}
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//console.log( "CSS3DObjects:", objects.length );
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changeVizType( params.vizType );
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} );
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}
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//
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function onWindowResize() {
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camera.aspect = window.innerWidth / window.innerHeight;
|
||
|
|
camera.updateProjectionMatrix();
|
||
|
|
|
||
|
|
renderer.setSize( window.innerWidth, window.innerHeight );
|
||
|
|
|
||
|
|
}
|
||
|
|
|
||
|
|
function animate() {
|
||
|
|
|
||
|
|
requestAnimationFrame( animate );
|
||
|
|
controls.update();
|
||
|
|
|
||
|
|
const time = Date.now() * 0.0004;
|
||
|
|
|
||
|
|
root.rotation.x = time;
|
||
|
|
root.rotation.y = time * 0.7;
|
||
|
|
|
||
|
|
render();
|
||
|
|
|
||
|
|
}
|
||
|
|
|
||
|
|
function render() {
|
||
|
|
|
||
|
|
renderer.render( scene, camera );
|
||
|
|
|
||
|
|
}
|
||
|
|
|
||
|
|
</script>
|
||
|
|
</body>
|
||
|
|
|
||
|
|
</html>
|