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553 lines
11 KiB
553 lines
11 KiB
<!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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<style>
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html, body {
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height: 100%;
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}
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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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margin: 0;
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font-family: Arial;
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overflow: hidden;
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}
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a {
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color: #ffffff;
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}
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#info {
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position: absolute;
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top: 0px;
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width: 100%;
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color: #ffffff;
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padding: 5px;
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font-family: Monospace;
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font-size: 13px;
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font-weight: bold;
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text-align: center;
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z-index: 1;
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}
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#menu {
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position: absolute;
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bottom: 20px;
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width: 100%;
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text-align: center;
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padding: 0;
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margin: 0;
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}
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#topmenu {
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position: absolute;
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top: 10px;
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right: 10px;
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width: 100%;
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text-align: right;
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padding: 0;
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margin: 0;
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z-index: 1;
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}
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button {
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color: rgb(255,255,255);
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background: transparent;
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border: 0px;
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padding: 5px 10px;
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cursor: pointer;
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}
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button:hover {
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background-color: rgba(0,255,255,0.5);
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}
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button:active {
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color: #000000;
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background-color: rgba(0,255,255,1);
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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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<script src="../build/three.js"></script>
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<script src="js/controls/TrackballControls.js"></script>
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<script src="js/renderers/CSS3DRenderer.js"></script>
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<script src="js/loaders/PDBLoader.js"></script>
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<div id="container"></div>
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<div id="info"><a href="http://threejs.org" target="_blank" rel="noopener">three.js css3d</a> - molecules</div>
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<div id="topmenu">
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<button id="b_a">Atoms</button>
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<button id="b_b">Bonds</button>
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<button id="b_ab">Atoms + Bonds</button>
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</div>
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<div id="menu"></div>
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<script>
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var camera, scene, renderer;
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var controls;
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var root;
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var objects = [];
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var tmpVec1 = new THREE.Vector3();
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var tmpVec2 = new THREE.Vector3();
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var tmpVec3 = new THREE.Vector3();
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var tmpVec4 = new THREE.Vector3();
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var offset = new THREE.Vector3();
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var visualizationType = 2;
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var 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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var loader = new THREE.PDBLoader();
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var colorSpriteMap = {};
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var baseSprite = document.createElement( 'img' );
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var menu = document.getElementById( "menu" );
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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 = 1500;
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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 THREE.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 THREE.TrackballControls( camera, renderer.domElement );
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controls.rotateSpeed = 0.5;
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controls.addEventListener( 'change', render );
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//
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baseSprite.onload = function () {
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loadMolecule( "models/molecules/caffeine.pdb" );
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createMenu();
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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, false );
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}
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//
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function generateButtonCallback( url ) {
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return function () {
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loadMolecule( url );
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};
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}
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function createMenu() {
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for ( var m in MOLECULES ) {
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var button = document.createElement( 'button' );
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button.innerHTML = m;
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menu.appendChild( button );
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var url = "models/molecules/" + MOLECULES[ m ];
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button.addEventListener( 'click', generateButtonCallback( url ), false );
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}
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var b_a = document.getElementById( "b_a" );
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var b_b = document.getElementById( "b_b" );
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var b_ab = document.getElementById( "b_ab" );
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b_a.addEventListener( 'click', function () {
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visualizationType = 0;
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showAtoms();
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} );
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b_b.addEventListener( 'click', function () {
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visualizationType = 1;
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showBonds();
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} );
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b_ab.addEventListener( 'click', function () {
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visualizationType = 2;
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showAtomsBonds();
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} );
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}
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//
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function showAtoms() {
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for ( var i = 0; i < objects.length; i ++ ) {
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var object = objects[ i ];
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if ( object instanceof THREE.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 ( var i = 0; i < objects.length; i ++ ) {
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var object = objects[ i ];
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if ( object instanceof THREE.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 ( var i = 0; i < objects.length; i ++ ) {
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var 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 THREE.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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var r = color.r, g = color.g, b = color.b;
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var imageData = ctx.getImageData( 0, 0, width, height );
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var data = imageData.data;
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for ( var 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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var width = image.width;
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var height = image.height;
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var canvas = document.createElement( 'canvas' );
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canvas.width = width;
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canvas.height = height;
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var 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( url ) {
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for ( var i = 0; i < objects.length; i ++ ) {
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var object = objects[ i ];
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object.parent.remove( object );
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}
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objects = [];
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loader.load( url, function ( pdb ) {
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var geometryAtoms = pdb.geometryAtoms;
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var geometryBonds = pdb.geometryBonds;
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var 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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var positions = geometryAtoms.getAttribute( 'position' );
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var colors = geometryAtoms.getAttribute( 'color' );
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var position = new THREE.Vector3();
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var color = new THREE.Color();
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for ( var i = 0; i < positions.count; i ++ ) {
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position.x = positions.getX( i );
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position.y = positions.getY( i );
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position.z = positions.getZ( i );
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color.r = colors.getX( i );
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color.g = colors.getY( i );
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color.b = colors.getZ( i );
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var atom = json.atoms[ i ];
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var element = atom[ 4 ];
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if ( ! colorSpriteMap[ element ] ) {
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var canvas = imageToCanvas( baseSprite );
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var context = canvas.getContext( '2d' );
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colorify( context, canvas.width, canvas.height, color );
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var dataUrl = canvas.toDataURL();
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colorSpriteMap[ element ] = dataUrl;
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}
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var colorSprite = colorSpriteMap[ element ];
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var atom = document.createElement( 'img' );
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atom.src = colorSprite;
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var object = new THREE.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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positions = geometryBonds.getAttribute( 'position' );
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var start = new THREE.Vector3();
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var end = new THREE.Vector3();
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for ( var i = 0; i < positions.count; i += 2 ) {
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start.x = positions.getX( i );
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start.y = positions.getY( i );
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start.z = positions.getZ( i );
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end.x = positions.getX( i + 1 );
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end.y = positions.getY( i + 1 );
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end.z = positions.getZ( 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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var bondLength = tmpVec1.length() - 50;
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//
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var bond = document.createElement( 'div' );
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bond.className = "bond";
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bond.style.height = bondLength + "px";
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var object = new THREE.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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var axis = tmpVec2.set( 0, 1, 0 ).cross( tmpVec1 );
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var radians = Math.acos( tmpVec3.set( 0, 1, 0 ).dot( tmpVec4.copy( tmpVec1 ).normalize() ) );
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var objMatrix = new THREE.Matrix4().makeRotationAxis( axis.normalize(), radians );
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object.matrix = objMatrix;
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object.rotation.setFromRotationMatrix( object.matrix, object.rotation.order );
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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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var bond = document.createElement( 'div' );
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bond.className = "bond";
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bond.style.height = bondLength + "px";
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var 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.rotation.setFromRotationMatrix( joint.matrix, joint.rotation.order );
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joint.matrixAutoUpdate = false;
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joint.updateMatrix();
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var object = new THREE.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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switch ( visualizationType ) {
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case 0:
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showAtoms();
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break;
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case 1:
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showBonds();
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break;
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case 2:
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showAtomsBonds();
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break;
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}
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render();
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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;
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camera.updateProjectionMatrix();
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renderer.setSize( window.innerWidth, window.innerHeight );
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render();
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}
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function animate() {
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requestAnimationFrame( animate );
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controls.update();
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var time = Date.now() * 0.0004;
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root.rotation.x = time;
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root.rotation.y = time * 0.7;
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render();
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}
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function render() {
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renderer.render( scene, camera );
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}
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</script>
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</body>
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</html>
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