Maxim Dolgolyov
ae31e4c4e8
lab-init.js: 4098 -> 543 lines (infrastructure + THEORY only) Each sim's _open*() + UI helpers moved to its engine file: graph.js, projectile.js, collision.js, magnetic.js, triangle.js, geometry.js, trigcircle.js, gas.js (molphys), coulomb.js, circuit.js, reactions.js (chemistry), newton.js (dynamics), chemsandbox.js, celldivision.js, photosynthesis.js, angrybirds.js, quadratic.js, normaldist.js, graphtransform.js, pendulum.js, equilibrium.js, thinlens.js, mirror.js, isoprocess.js, titration.js, refraction.js, probability.js, bohratom.js, electrolysis.js, waves.js, crystal.js, orbitals.js, stereo.js, hydrostatics.js All 34 engine files syntax-checked OK.
366 lines
13 KiB
JavaScript
366 lines
13 KiB
JavaScript
'use strict';
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/* ═══════════════════════════════════════════════
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OrbitalsSim — 3D molecular orbitals (Three.js)
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s, p, d orbitals + H₂ / H₂O molecular bonding
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═══════════════════════════════════════════════ */
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class OrbitalsSim {
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constructor(container) {
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this.container = container;
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this._running = false;
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/* Three.js */
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this.scene = new THREE.Scene();
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this.camera = new THREE.PerspectiveCamera(50, 1, 0.1, 200);
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this.renderer = new THREE.WebGLRenderer({ antialias: true, alpha: true });
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this.renderer.setPixelRatio(Math.min(window.devicePixelRatio, 2));
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this.renderer.setClearColor(0x0D0D1A, 1);
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container.appendChild(this.renderer.domElement);
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/* lighting */
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this.scene.add(new THREE.AmbientLight(0xffffff, 0.45));
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const dir = new THREE.DirectionalLight(0xffffff, 0.7);
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dir.position.set(5, 8, 6);
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this.scene.add(dir);
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const pt = new THREE.PointLight(0x9B5DE5, 0.3, 50);
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pt.position.set(-4, 3, 5);
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this.scene.add(pt);
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this.camera.position.set(6, 4, 6);
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this.camera.lookAt(0, 0, 0);
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/* orbit controls (manual) */
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this._drag = false;
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this._prevX = 0;
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this._prevY = 0;
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this._rotY = 0.6;
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this._rotX = 0.3;
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this._dist = 8;
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this._autoSpin = true;
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const el = this.renderer.domElement;
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el.style.cursor = 'grab';
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el.addEventListener('pointerdown', e => { this._drag = true; this._prevX = e.clientX; this._prevY = e.clientY; this._autoSpin = false; el.style.cursor = 'grabbing'; });
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window.addEventListener('pointerup', () => { this._drag = false; el.style.cursor = 'grab'; });
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window.addEventListener('pointermove', e => {
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if (!this._drag) return;
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this._rotY += (e.clientX - this._prevX) * 0.008;
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this._rotX += (e.clientY - this._prevY) * 0.008;
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this._rotX = Math.max(-1.4, Math.min(1.4, this._rotX));
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this._prevX = e.clientX; this._prevY = e.clientY;
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});
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el.addEventListener('wheel', e => {
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e.preventDefault();
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this._dist = Math.max(3, Math.min(20, this._dist + e.deltaY * 0.02));
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}, { passive: false });
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/* touch */
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el.addEventListener('touchstart', e => {
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if (e.touches.length === 1) {
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this._drag = true; this._prevX = e.touches[0].clientX; this._prevY = e.touches[0].clientY; this._autoSpin = false;
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}
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}, { passive: true });
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el.addEventListener('touchmove', e => {
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if (!this._drag || e.touches.length !== 1) return;
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const t = e.touches[0];
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this._rotY += (t.clientX - this._prevX) * 0.008;
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this._rotX += (t.clientY - this._prevY) * 0.008;
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this._rotX = Math.max(-1.4, Math.min(1.4, this._rotX));
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this._prevX = t.clientX; this._prevY = t.clientY;
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}, { passive: true });
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el.addEventListener('touchend', () => { this._drag = false; });
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/* resize */
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this._ro = new ResizeObserver(() => this.fit());
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this._ro.observe(container);
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/* state */
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this._mode = 's';
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this._group = new THREE.Group();
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this.scene.add(this._group);
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this._buildOrbital('s');
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this.fit();
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this.play();
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}
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/* ── public ── */
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setMode(mode) {
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this._mode = mode;
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this._buildOrbital(mode);
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}
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fit() {
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const w = this.container.clientWidth || 600;
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const h = this.container.clientHeight || 400;
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this.camera.aspect = w / h;
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this.camera.updateProjectionMatrix();
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this.renderer.setSize(w, h);
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}
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play() { if (!this._running) { this._running = true; this._loop(); } }
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stop() { this._running = false; }
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pause() { this._running = false; }
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/* ── clear scene group ── */
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_clear() {
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while (this._group.children.length) {
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const c = this._group.children[0];
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if (c.geometry) c.geometry.dispose();
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if (c.material) {
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if (Array.isArray(c.material)) c.material.forEach(m => m.dispose());
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else c.material.dispose();
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}
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this._group.remove(c);
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}
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}
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/* ── orbital builders ── */
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_buildOrbital(mode) {
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this._clear();
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const b = {
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s: () => this._buildS(),
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p: () => this._buildP(),
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d: () => this._buildD(),
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h2: () => this._buildH2(),
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h2o: () => this._buildH2O(),
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};
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(b[mode] || b.s)();
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}
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/* nucleus dot */
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_nucleus(pos, color = 0xffffff) {
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const geo = new THREE.SphereGeometry(0.12, 16, 16);
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const mat = new THREE.MeshStandardMaterial({ color, emissive: color, emissiveIntensity: 0.5 });
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const m = new THREE.Mesh(geo, mat);
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m.position.copy(pos);
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this._group.add(m);
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return m;
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}
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/* cloud lobe (ellipsoid) */
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_lobe(pos, scale, color, opacity = 0.3) {
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const geo = new THREE.SphereGeometry(1, 32, 32);
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const mat = new THREE.MeshPhysicalMaterial({
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color, transparent: true, opacity,
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metalness: 0, roughness: 0.6,
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clearcoat: 0.3, side: THREE.DoubleSide,
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depthWrite: false,
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});
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const mesh = new THREE.Mesh(geo, mat);
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mesh.position.copy(pos);
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mesh.scale.set(scale.x, scale.y, scale.z);
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this._group.add(mesh);
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return mesh;
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}
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/* particle cloud (points) */
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_cloud(center, radius, count, color) {
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const positions = new Float32Array(count * 3);
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for (let i = 0; i < count; i++) {
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// gaussian distribution
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const r = radius * Math.pow(Math.random(), 0.33);
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const theta = Math.random() * Math.PI * 2;
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const phi = Math.acos(2 * Math.random() - 1);
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positions[i * 3] = center.x + r * Math.sin(phi) * Math.cos(theta);
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positions[i * 3 + 1] = center.y + r * Math.sin(phi) * Math.sin(theta);
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positions[i * 3 + 2] = center.z + r * Math.cos(phi);
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}
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const geo = new THREE.BufferGeometry();
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geo.setAttribute('position', new THREE.BufferAttribute(positions, 3));
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const mat = new THREE.PointsMaterial({ color, size: 0.04, transparent: true, opacity: 0.6, depthWrite: false });
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const pts = new THREE.Points(geo, mat);
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this._group.add(pts);
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return pts;
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}
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/* ── s orbital: spherical ── */
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_buildS() {
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this._nucleus(new THREE.Vector3(0, 0, 0));
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this._lobe(new THREE.Vector3(0, 0, 0), new THREE.Vector3(1.5, 1.5, 1.5), 0x9B5DE5, 0.18);
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this._cloud(new THREE.Vector3(0, 0, 0), 1.5, 2000, 0x9B5DE5);
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}
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/* ── p orbitals: 3 dumbbell shapes ── */
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_buildP() {
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this._nucleus(new THREE.Vector3(0, 0, 0));
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// px (red)
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this._lobe(new THREE.Vector3(1.2, 0, 0), new THREE.Vector3(0.7, 0.5, 0.5), 0xF15BB5, 0.25);
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this._lobe(new THREE.Vector3(-1.2, 0, 0), new THREE.Vector3(0.7, 0.5, 0.5), 0xF15BB5, 0.25);
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// py (green)
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this._lobe(new THREE.Vector3(0, 1.2, 0), new THREE.Vector3(0.5, 0.7, 0.5), 0x34d399, 0.25);
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this._lobe(new THREE.Vector3(0, -1.2, 0), new THREE.Vector3(0.5, 0.7, 0.5), 0x34d399, 0.25);
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// pz (blue)
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this._lobe(new THREE.Vector3(0, 0, 1.2), new THREE.Vector3(0.5, 0.5, 0.7), 0x60a5fa, 0.25);
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this._lobe(new THREE.Vector3(0, 0, -1.2), new THREE.Vector3(0.5, 0.5, 0.7), 0x60a5fa, 0.25);
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// axis labels
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this._addLabel('px', 2, 0, 0, 0xF15BB5);
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this._addLabel('py', 0, 2, 0, 0x34d399);
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this._addLabel('pz', 0, 0, 2, 0x60a5fa);
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}
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/* ── d orbital: dxy cloverleaf ── */
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_buildD() {
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this._nucleus(new THREE.Vector3(0, 0, 0));
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// four lobes in xy plane
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const r = 1.1, s = 0.45;
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const angles = [Math.PI / 4, 3 * Math.PI / 4, 5 * Math.PI / 4, 7 * Math.PI / 4];
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const colors = [0xF59E0B, 0x9B5DE5, 0xF59E0B, 0x9B5DE5]; // alternating sign
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for (let i = 0; i < 4; i++) {
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const x = r * Math.cos(angles[i]);
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const y = r * Math.sin(angles[i]);
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this._lobe(new THREE.Vector3(x, y, 0), new THREE.Vector3(s, s, s * 0.6), colors[i], 0.28);
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}
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// dz² torus + lobes
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this._lobe(new THREE.Vector3(0, 0, 1.3), new THREE.Vector3(0.35, 0.35, 0.6), 0x06D6E0, 0.2);
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this._lobe(new THREE.Vector3(0, 0, -1.3), new THREE.Vector3(0.35, 0.35, 0.6), 0x06D6E0, 0.2);
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// torus ring
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const tGeo = new THREE.TorusGeometry(0.7, 0.18, 16, 32);
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const tMat = new THREE.MeshPhysicalMaterial({ color: 0x06D6E0, transparent: true, opacity: 0.15, side: THREE.DoubleSide, depthWrite: false });
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const torus = new THREE.Mesh(tGeo, tMat);
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this._group.add(torus);
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this._addLabel('d_{xy}', 1.8, 1.8, 0, 0xF59E0B);
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this._addLabel('d_{z²}', 0, 0, 2.2, 0x06D6E0);
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}
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/* ── H₂ sigma bond ── */
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_buildH2() {
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const sep = 1.5;
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this._nucleus(new THREE.Vector3(-sep / 2, 0, 0), 0xffffff);
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this._nucleus(new THREE.Vector3(sep / 2, 0, 0), 0xffffff);
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// individual 1s orbitals (faded)
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this._lobe(new THREE.Vector3(-sep / 2, 0, 0), new THREE.Vector3(0.8, 0.8, 0.8), 0x9B5DE5, 0.1);
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this._lobe(new THREE.Vector3(sep / 2, 0, 0), new THREE.Vector3(0.8, 0.8, 0.8), 0x9B5DE5, 0.1);
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// bonding σ (overlap region — elongated ellipsoid)
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this._lobe(new THREE.Vector3(0, 0, 0), new THREE.Vector3(1.4, 0.6, 0.6), 0x06D6E0, 0.22);
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this._cloud(new THREE.Vector3(0, 0, 0), 1.0, 3000, 0x06D6E0);
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// bond line
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const bGeo = new THREE.CylinderGeometry(0.03, 0.03, sep, 8);
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const bMat = new THREE.MeshStandardMaterial({ color: 0xffffff, emissive: 0xffffff, emissiveIntensity: 0.3 });
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const bond = new THREE.Mesh(bGeo, bMat);
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bond.rotation.z = Math.PI / 2;
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this._group.add(bond);
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this._addLabel('H', -sep / 2 - 0.5, 0.6, 0, 0xffffff);
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this._addLabel('H', sep / 2 + 0.3, 0.6, 0, 0xffffff);
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this._addLabel('σ', 0, -0.9, 0, 0x06D6E0);
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}
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/* ── H₂O bent molecule ── */
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_buildH2O() {
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const angle = 104.5 * Math.PI / 180;
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const bondLen = 1.6;
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const oPos = new THREE.Vector3(0, 0, 0);
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const h1 = new THREE.Vector3(-bondLen * Math.sin(angle / 2), -bondLen * Math.cos(angle / 2), 0);
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const h2 = new THREE.Vector3(bondLen * Math.sin(angle / 2), -bondLen * Math.cos(angle / 2), 0);
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// nuclei
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const oNuc = this._nucleus(oPos, 0xF15BB5);
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oNuc.scale.set(1.5, 1.5, 1.5);
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this._nucleus(h1, 0xffffff);
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this._nucleus(h2, 0xffffff);
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// O lone pairs (above)
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this._lobe(new THREE.Vector3(-0.5, 0.8, 0), new THREE.Vector3(0.4, 0.5, 0.35), 0xF59E0B, 0.2);
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this._lobe(new THREE.Vector3(0.5, 0.8, 0), new THREE.Vector3(0.4, 0.5, 0.35), 0xF59E0B, 0.2);
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// O-H σ bonds (electron density)
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const mid1 = new THREE.Vector3().addVectors(oPos, h1).multiplyScalar(0.5);
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const mid2 = new THREE.Vector3().addVectors(oPos, h2).multiplyScalar(0.5);
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this._lobe(mid1, new THREE.Vector3(0.4, 0.7, 0.35), 0x06D6E0, 0.2);
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this._lobe(mid2, new THREE.Vector3(0.4, 0.7, 0.35), 0x06D6E0, 0.2);
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// bond lines
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for (const hPos of [h1, h2]) {
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const d = new THREE.Vector3().subVectors(hPos, oPos);
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const len = d.length();
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const bGeo = new THREE.CylinderGeometry(0.04, 0.04, len, 8);
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const bMat = new THREE.MeshStandardMaterial({ color: 0xaaaaaa });
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const bond = new THREE.Mesh(bGeo, bMat);
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bond.position.copy(oPos).add(d.clone().multiplyScalar(0.5));
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bond.quaternion.setFromUnitVectors(new THREE.Vector3(0, 1, 0), d.normalize());
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this._group.add(bond);
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}
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// electron cloud
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this._cloud(oPos, 1.2, 1500, 0xF15BB5);
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this._addLabel('O', 0.3, 0.3, 0, 0xF15BB5);
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this._addLabel('H', h1.x - 0.4, h1.y - 0.3, 0, 0xffffff);
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this._addLabel('H', h2.x + 0.2, h2.y - 0.3, 0, 0xffffff);
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this._addLabel('104.5°', 0, -0.5, 0, 0x888888);
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}
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/* ── text label (using sprite) ── */
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_addLabel(text, x, y, z, color) {
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const canvas = document.createElement('canvas');
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canvas.width = 128; canvas.height = 48;
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const ctx = canvas.getContext('2d');
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ctx.font = 'bold 28px Manrope, sans-serif';
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ctx.fillStyle = '#' + color.toString(16).padStart(6, '0');
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ctx.textAlign = 'center';
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ctx.textBaseline = 'middle';
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ctx.fillText(text, 64, 24);
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const tex = new THREE.CanvasTexture(canvas);
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const mat = new THREE.SpriteMaterial({ map: tex, transparent: true, depthWrite: false });
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const sprite = new THREE.Sprite(mat);
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sprite.position.set(x, y, z);
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sprite.scale.set(1, 0.4, 1);
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this._group.add(sprite);
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}
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/* ── animation ── */
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_loop() {
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if (!this._running) return;
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requestAnimationFrame(() => this._loop());
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if (this._autoSpin) this._rotY += 0.004;
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this.camera.position.set(
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this._dist * Math.sin(this._rotY) * Math.cos(this._rotX),
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this._dist * Math.sin(this._rotX),
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this._dist * Math.cos(this._rotY) * Math.cos(this._rotX)
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);
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this.camera.lookAt(0, 0, 0);
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this.renderer.render(this.scene, this.camera);
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}
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}
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/* ─── lab UI init ─────────────────────────────────── */
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var orbitalsSim = null;
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function _openOrbitals() {
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document.getElementById('sim-topbar-title').textContent = 'Молекулярные орбитали';
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_simShow('sim-orbitals');
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requestAnimationFrame(() => requestAnimationFrame(() => {
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if (!orbitalsSim) {
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orbitalsSim = new OrbitalsSim(document.getElementById('orbitals-container'));
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} else {
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orbitalsSim.fit();
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orbitalsSim.play();
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}
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}));
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}
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function setOrbital(mode, btn) {
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document.querySelectorAll('.orbital-mode-btn').forEach(b => { b.classList.remove('active'); b.style.borderColor = ''; b.style.color = ''; });
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btn.classList.add('active');
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btn.style.borderColor = '#9B5DE5'; btn.style.color = '#9B5DE5';
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if (orbitalsSim) orbitalsSim.setMode(mode);
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}
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/* ── stereometry 3D ── */
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