webgl_loader_pdb.html 7.4 KB

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  1. <!DOCTYPE html>
  2. <html lang="en">
  3. <head>
  4. <title>three.js webgl - molecules</title>
  5. <meta charset="utf-8">
  6. <meta name="viewport" content="width=device-width, user-scalable=no, minimum-scale=1.0, maximum-scale=1.0">
  7. <link type="text/css" rel="stylesheet" href="main.css">
  8. <style>
  9. #menu {
  10. position: absolute;
  11. bottom: 20px;
  12. width: 100%;
  13. text-align: center;
  14. padding: 0;
  15. margin: 0;
  16. }
  17. button {
  18. color: rgb(255,255,255);
  19. background: transparent;
  20. border: 0px;
  21. padding: 5px 10px;
  22. cursor: pointer;
  23. }
  24. button:hover {
  25. background-color: rgba(0,255,255,0.5);
  26. }
  27. button:active {
  28. color: #000000;
  29. background-color: rgba(0,255,255,1);
  30. }
  31. .label {
  32. text-shadow: -1px 1px 1px rgb(0,0,0);
  33. margin-left: 25px;
  34. font-size: 20px;
  35. }
  36. </style>
  37. </head>
  38. <body>
  39. <div id="container"></div>
  40. <div id="info"><a href="https://threejs.org" target="_blank" rel="noopener">three.js webgl</a> - molecules</div>
  41. <div id="menu"></div>
  42. <!-- Import maps polyfill -->
  43. <!-- Remove this when import maps will be widely supported -->
  44. <script async src="https://unpkg.com/[email protected]/dist/es-module-shims.js"></script>
  45. <script type="importmap">
  46. {
  47. "imports": {
  48. "three": "../build/three.module.js"
  49. }
  50. }
  51. </script>
  52. <script type="module">
  53. import * as THREE from 'three';
  54. import { TrackballControls } from './jsm/controls/TrackballControls.js';
  55. import { PDBLoader } from './jsm/loaders/PDBLoader.js';
  56. import { CSS2DRenderer, CSS2DObject } from './jsm/renderers/CSS2DRenderer.js';
  57. let camera, scene, renderer, labelRenderer;
  58. let controls;
  59. let root;
  60. const MOLECULES = {
  61. 'Ethanol': 'ethanol.pdb',
  62. 'Aspirin': 'aspirin.pdb',
  63. 'Caffeine': 'caffeine.pdb',
  64. 'Nicotine': 'nicotine.pdb',
  65. 'LSD': 'lsd.pdb',
  66. 'Cocaine': 'cocaine.pdb',
  67. 'Cholesterol': 'cholesterol.pdb',
  68. 'Lycopene': 'lycopene.pdb',
  69. 'Glucose': 'glucose.pdb',
  70. 'Aluminium oxide': 'Al2O3.pdb',
  71. 'Cubane': 'cubane.pdb',
  72. 'Copper': 'cu.pdb',
  73. 'Fluorite': 'caf2.pdb',
  74. 'Salt': 'nacl.pdb',
  75. 'YBCO superconductor': 'ybco.pdb',
  76. 'Buckyball': 'buckyball.pdb',
  77. 'Graphite': 'graphite.pdb'
  78. };
  79. const loader = new PDBLoader();
  80. const offset = new THREE.Vector3();
  81. const menu = document.getElementById( 'menu' );
  82. init();
  83. animate();
  84. function init() {
  85. scene = new THREE.Scene();
  86. scene.background = new THREE.Color( 0x050505 );
  87. camera = new THREE.PerspectiveCamera( 70, window.innerWidth / window.innerHeight, 1, 5000 );
  88. camera.position.z = 1000;
  89. scene.add( camera );
  90. const light1 = new THREE.DirectionalLight( 0xffffff, 0.8 );
  91. light1.position.set( 1, 1, 1 );
  92. scene.add( light1 );
  93. const light2 = new THREE.DirectionalLight( 0xffffff, 0.5 );
  94. light2.position.set( - 1, - 1, 1 );
  95. scene.add( light2 );
  96. root = new THREE.Group();
  97. scene.add( root );
  98. //
  99. renderer = new THREE.WebGLRenderer( { antialias: true } );
  100. renderer.setPixelRatio( window.devicePixelRatio );
  101. renderer.setSize( window.innerWidth, window.innerHeight );
  102. document.getElementById( 'container' ).appendChild( renderer.domElement );
  103. labelRenderer = new CSS2DRenderer();
  104. labelRenderer.setSize( window.innerWidth, window.innerHeight );
  105. labelRenderer.domElement.style.position = 'absolute';
  106. labelRenderer.domElement.style.top = '0px';
  107. labelRenderer.domElement.style.pointerEvents = 'none';
  108. document.getElementById( 'container' ).appendChild( labelRenderer.domElement );
  109. //
  110. controls = new TrackballControls( camera, renderer.domElement );
  111. controls.minDistance = 500;
  112. controls.maxDistance = 2000;
  113. //
  114. loadMolecule( 'models/pdb/caffeine.pdb' );
  115. createMenu();
  116. //
  117. window.addEventListener( 'resize', onWindowResize );
  118. }
  119. //
  120. function generateButtonCallback( url ) {
  121. return function () {
  122. loadMolecule( url );
  123. };
  124. }
  125. function createMenu() {
  126. for ( const m in MOLECULES ) {
  127. const button = document.createElement( 'button' );
  128. button.innerHTML = m;
  129. menu.appendChild( button );
  130. const url = 'models/pdb/' + MOLECULES[ m ];
  131. button.addEventListener( 'click', generateButtonCallback( url ) );
  132. }
  133. }
  134. //
  135. function loadMolecule( url ) {
  136. while ( root.children.length > 0 ) {
  137. const object = root.children[ 0 ];
  138. object.parent.remove( object );
  139. }
  140. loader.load( url, function ( pdb ) {
  141. const geometryAtoms = pdb.geometryAtoms;
  142. const geometryBonds = pdb.geometryBonds;
  143. const json = pdb.json;
  144. const boxGeometry = new THREE.BoxGeometry( 1, 1, 1 );
  145. const sphereGeometry = new THREE.IcosahedronGeometry( 1, 3 );
  146. geometryAtoms.computeBoundingBox();
  147. geometryAtoms.boundingBox.getCenter( offset ).negate();
  148. geometryAtoms.translate( offset.x, offset.y, offset.z );
  149. geometryBonds.translate( offset.x, offset.y, offset.z );
  150. let positions = geometryAtoms.getAttribute( 'position' );
  151. const colors = geometryAtoms.getAttribute( 'color' );
  152. const position = new THREE.Vector3();
  153. const color = new THREE.Color();
  154. for ( let i = 0; i < positions.count; i ++ ) {
  155. position.x = positions.getX( i );
  156. position.y = positions.getY( i );
  157. position.z = positions.getZ( i );
  158. color.r = colors.getX( i );
  159. color.g = colors.getY( i );
  160. color.b = colors.getZ( i );
  161. const material = new THREE.MeshPhongMaterial( { color: color } );
  162. const object = new THREE.Mesh( sphereGeometry, material );
  163. object.position.copy( position );
  164. object.position.multiplyScalar( 75 );
  165. object.scale.multiplyScalar( 25 );
  166. root.add( object );
  167. const atom = json.atoms[ i ];
  168. const text = document.createElement( 'div' );
  169. text.className = 'label';
  170. text.style.color = 'rgb(' + atom[ 3 ][ 0 ] + ',' + atom[ 3 ][ 1 ] + ',' + atom[ 3 ][ 2 ] + ')';
  171. text.textContent = atom[ 4 ];
  172. const label = new CSS2DObject( text );
  173. label.position.copy( object.position );
  174. root.add( label );
  175. }
  176. positions = geometryBonds.getAttribute( 'position' );
  177. const start = new THREE.Vector3();
  178. const end = new THREE.Vector3();
  179. for ( let i = 0; i < positions.count; i += 2 ) {
  180. start.x = positions.getX( i );
  181. start.y = positions.getY( i );
  182. start.z = positions.getZ( i );
  183. end.x = positions.getX( i + 1 );
  184. end.y = positions.getY( i + 1 );
  185. end.z = positions.getZ( i + 1 );
  186. start.multiplyScalar( 75 );
  187. end.multiplyScalar( 75 );
  188. const object = new THREE.Mesh( boxGeometry, new THREE.MeshPhongMaterial( 0xffffff ) );
  189. object.position.copy( start );
  190. object.position.lerp( end, 0.5 );
  191. object.scale.set( 5, 5, start.distanceTo( end ) );
  192. object.lookAt( end );
  193. root.add( object );
  194. }
  195. render();
  196. } );
  197. }
  198. //
  199. function onWindowResize() {
  200. camera.aspect = window.innerWidth / window.innerHeight;
  201. camera.updateProjectionMatrix();
  202. renderer.setSize( window.innerWidth, window.innerHeight );
  203. labelRenderer.setSize( window.innerWidth, window.innerHeight );
  204. render();
  205. }
  206. function animate() {
  207. requestAnimationFrame( animate );
  208. controls.update();
  209. const time = Date.now() * 0.0004;
  210. root.rotation.x = time;
  211. root.rotation.y = time * 0.7;
  212. render();
  213. }
  214. function render() {
  215. renderer.render( scene, camera );
  216. labelRenderer.render( scene, camera );
  217. }
  218. </script>
  219. </body>
  220. </html>