feat(biochem): единый рендер BIO.render2D + 3D-превью молекул в библиотеке и свойствах
Фаза 0.2 (DRY) + Фаза 1.5 (3D-превью) плана BIOCHEM_UPGRADE: - library/properties/reactions подключают biochem-core.js; локальные дубль-рендереры молекул заменены вызовами BIO.render2D; удалены дублирующиеся таблицы ELEM_COLORS/CPK и hexToRgb/cpkColor (~250 строк). - Библиотека: в детальной панели тумблер 2D/3D — вращающаяся VSEPR-модель с подписью формы/гибридизации/угла. - Свойства: на каждой карточке сравнения тумблер 2D/3D с вращением и геометрией; thumbnail-и тоже через общий рендер. - Fallback-и сохранены (колба в библиотеке, «?» в реакциях, «Нет структуры» в свойствах). Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
This commit is contained in:
+70
-102
@@ -324,8 +324,13 @@
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<div class="detail-name" id="det-name">—</div>
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<div class="detail-lat" id="det-lat"></div>
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</div>
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<div class="detail-canvas-wrap">
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<div class="detail-canvas-wrap" style="position:relative">
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<canvas id="det-canvas"></canvas>
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<button id="det-3d-toggle" onclick="toggleDet3D()" title="2D / 3D"
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style="position:absolute;top:8px;right:8px;z-index:2;height:26px;padding:0 10px;border-radius:7px;
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border:1.5px solid rgba(255,255,255,.15);background:rgba(15,15,30,.85);color:#aaa;
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font:700 .72rem Manrope,sans-serif;cursor:pointer">3D</button>
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<div id="det-geom" style="position:absolute;bottom:6px;left:8px;right:8px;font:600 .66rem Manrope,sans-serif;color:#8aa;display:none;text-align:center"></div>
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</div>
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<div class="detail-section">
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<div class="detail-label">Категория</div>
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@@ -352,6 +357,7 @@
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</div>
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<script src="/js/api.js"></script>
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<script src="/js/biochem-core.js"></script>
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<script src="/js/sidebar.js"></script>
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<script src="https://cdn.jsdelivr.net/npm/lucide@0.469.0/dist/umd/lucide.min.js"></script>
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<script>
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@@ -367,111 +373,30 @@ if (isAdmin) document.getElementById('btn-admin').style.display = '';
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if (isTeacher) document.getElementById('btn-classes').style.display = '';
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LS.showBoardIfAllowed();
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// ── CPK element colours ──
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const ELEM_COLORS = {
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H: { color:'#D4D4D4', text:'#222', r:9 },
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C: { color:'#555555', text:'#fff', r:10 },
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N: { color:'#4060FF', text:'#fff', r:10 },
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O: { color:'#EE2020', text:'#fff', r:10 },
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P: { color:'#FF8000', text:'#fff', r:11 },
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S: { color:'#C8B400', text:'#000', r:11 },
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Cl: { color:'#00A860', text:'#fff', r:11 },
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Na: { color:'#8040C0', text:'#fff', r:11 },
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Ca: { color:'#707070', text:'#fff', r:11 },
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Mg: { color:'#1E8A1E', text:'#fff', r:11 },
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Fe: { color:'#B03010', text:'#fff', r:11 },
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Br: { color:'#8B4513', text:'#fff', r:11 },
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I: { color:'#580DAB', text:'#fff', r:11 },
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F: { color:'#B0FFB0', text:'#222', r:9 },
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};
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// ── Molecule thumbnail renderer ──
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// ── Molecule thumbnail renderer (delegates to shared BIO.render2D) ──
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function renderMolThumb(canvas, atoms, bonds) {
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const W = canvas.width, H = canvas.height;
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const ctx = canvas.getContext('2d');
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ctx.clearRect(0, 0, W, H);
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if (!atoms || !atoms.length) {
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// flask outline fallback
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const fw = Math.min(W, H) * 0.32, fx = W/2, fy = H/2 + fw*0.05;
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ctx.strokeStyle = '#555';
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ctx.lineWidth = Math.max(1.5, fw * 0.07);
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ctx.lineCap = 'round'; ctx.lineJoin = 'round';
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ctx.beginPath();
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ctx.moveTo(fx - fw*0.22, fy - fw*0.52);
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ctx.lineTo(fx - fw*0.22, fy - fw*0.08);
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ctx.lineTo(fx - fw*0.55, fy + fw*0.42);
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ctx.quadraticCurveTo(fx, fy + fw*0.62, fx + fw*0.55, fy + fw*0.42);
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ctx.lineTo(fx + fw*0.22, fy - fw*0.08);
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ctx.lineTo(fx + fw*0.22, fy - fw*0.52);
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ctx.moveTo(fx - fw*0.32, fy - fw*0.52);
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ctx.lineTo(fx + fw*0.32, fy - fw*0.52);
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ctx.stroke();
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if (atoms && atoms.length) {
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BIO.render2D(ctx, atoms, bonds || [], { fit: true, padding: Math.min(W, H) * 0.16 });
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return;
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}
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let minX = Infinity, minY = Infinity, maxX = -Infinity, maxY = -Infinity;
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for (const a of atoms) {
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const x = a.x ?? 0, y = a.y ?? 0;
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minX = Math.min(minX, x); minY = Math.min(minY, y);
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maxX = Math.max(maxX, x); maxY = Math.max(maxY, y);
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}
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const pad = Math.min(W, H) * 0.16;
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const rangeX = maxX - minX || 1, rangeY = maxY - minY || 1;
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const scale = Math.min((W - pad*2) / rangeX, (H - pad*2) / rangeY);
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const offX = (W - rangeX * scale) / 2 - minX * scale;
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const offY = (H - rangeY * scale) / 2 - minY * scale;
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const sx = ax => ax * scale + offX;
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const sy = ay => ay * scale + offY;
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// bonds
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for (const b of bonds) {
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const f = b.f ?? b.from, t = b.t ?? b.to, order = b.o ?? b.order ?? 1;
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const af = atoms.find(a => a.id === f), at_ = atoms.find(a => a.id === t);
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if (!af || !at_) continue;
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const x1 = sx(af.x??0), y1 = sy(af.y??0);
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const x2 = sx(at_.x??0), y2 = sy(at_.y??0);
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ctx.strokeStyle = 'rgba(180,180,200,0.65)';
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ctx.lineWidth = Math.max(1, scale * 0.75); ctx.lineCap = 'round';
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if (order === 1) {
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ctx.beginPath(); ctx.moveTo(x1,y1); ctx.lineTo(x2,y2); ctx.stroke();
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} else {
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const dx = x2-x1, dy = y2-y1, len = Math.hypot(dx,dy)||1;
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const nx = -dy/len, ny = dx/len, gap = Math.max(1.5, scale * 0.85);
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const offsets = order === 2 ? [-gap/2, gap/2] : [-gap, 0, gap];
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for (const o of offsets) {
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ctx.beginPath(); ctx.moveTo(x1+nx*o, y1+ny*o); ctx.lineTo(x2+nx*o, y2+ny*o); ctx.stroke();
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}
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}
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}
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// atoms
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const minR = Math.max(6, Math.min(W, H) * 0.065);
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for (const a of atoms) {
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const x = sx(a.x??0), y = sy(a.y??0);
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const el = ELEM_COLORS[a.s] || { color:'#888', text:'#fff', r:10 };
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const r = Math.max(minR * 0.65, (el.r / 20) * minR);
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// sphere gradient
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const grd = ctx.createRadialGradient(x-r*0.3,y-r*0.35,r*0.05,x,y,r);
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const [hr,hg,hb] = hexToRgb(el.color);
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grd.addColorStop(0, `rgb(${Math.min(255,hr+90)},${Math.min(255,hg+90)},${Math.min(255,hb+90)})`);
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grd.addColorStop(0.5, el.color);
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grd.addColorStop(1, `rgb(${Math.round(hr*.3)},${Math.round(hg*.3)},${Math.round(hb*.3)})`);
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ctx.beginPath(); ctx.arc(x,y,r,0,Math.PI*2);
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ctx.fillStyle = grd; ctx.fill();
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const fs = Math.max(6, r * (a.s.length > 1 ? 0.72 : 0.92));
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ctx.fillStyle = el.text;
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ctx.font = `700 ${fs}px Manrope,sans-serif`;
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ctx.textAlign = 'center'; ctx.textBaseline = 'middle';
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ctx.fillText(a.s, x, y);
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}
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}
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function hexToRgb(hex) {
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hex = hex.replace('#','');
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if (hex.length===3) hex=hex.split('').map(c=>c+c).join('');
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const n=parseInt(hex,16);
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return [(n>>16)&255,(n>>8)&255,n&255];
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// flask outline fallback
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ctx.clearRect(0, 0, W, H);
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const fw = Math.min(W, H) * 0.32, fx = W/2, fy = H/2 + fw*0.05;
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ctx.strokeStyle = '#555';
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ctx.lineWidth = Math.max(1.5, fw * 0.07);
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ctx.lineCap = 'round'; ctx.lineJoin = 'round';
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ctx.beginPath();
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ctx.moveTo(fx - fw*0.22, fy - fw*0.52);
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ctx.lineTo(fx - fw*0.22, fy - fw*0.08);
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ctx.lineTo(fx - fw*0.55, fy + fw*0.42);
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ctx.quadraticCurveTo(fx, fy + fw*0.62, fx + fw*0.55, fy + fw*0.42);
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ctx.lineTo(fx + fw*0.22, fy - fw*0.08);
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ctx.lineTo(fx + fw*0.22, fy - fw*0.52);
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ctx.moveTo(fx - fw*0.32, fy - fw*0.52);
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ctx.lineTo(fx + fw*0.32, fy - fw*0.52);
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ctx.stroke();
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}
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// ── Data ──
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@@ -620,15 +545,58 @@ async function selectMol(id) {
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document.getElementById('det-open-btn').dataset.id = id;
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_detMol = m;
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const cvs = document.getElementById('det-canvas');
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cvs.width = cvs.offsetWidth || 252;
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cvs.height = cvs.offsetHeight || 252;
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renderMolThumb(cvs, m.atoms_json || [], m.bonds_json || []);
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_renderDetail();
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} catch(e) {
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document.getElementById('det-name').textContent = 'Ошибка загрузки';
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}
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}
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// ── Detail 2D/3D view ──
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let _detMol = null, _det3D = false, _det3dRotY = 0.4, _det3dRotX = 0.35, _detAnim = null;
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function _stopDetAnim() { if (_detAnim) { cancelAnimationFrame(_detAnim); _detAnim = null; } }
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function _renderDetail() {
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_stopDetAnim();
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const cvs = document.getElementById('det-canvas');
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if (!cvs || !_detMol) return;
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const ctx = cvs.getContext('2d');
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const atoms = _detMol.atoms_json || [], bonds = _detMol.bonds_json || [];
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const geomEl = document.getElementById('det-geom');
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const tgl = document.getElementById('det-3d-toggle');
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if (!_det3D || !atoms.length) {
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geomEl.style.display = 'none';
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if (tgl) { tgl.textContent = '3D'; tgl.style.color = '#aaa'; }
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renderMolThumb(cvs, atoms, bonds);
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return;
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}
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// 3D: build VSEPR geometry once, spin it
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const g = BIO.vsepr(atoms, bonds);
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if (g.shape) {
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geomEl.style.display = 'block';
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geomEl.textContent = [g.shape, g.hybridization, g.angle != null ? g.angle + '°' : '']
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.filter(Boolean).join(' · ');
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}
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if (tgl) { tgl.textContent = '2D'; tgl.style.color = '#06D6E0'; }
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let ext = 1;
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for (const a of g.atoms3d) ext = Math.max(ext, Math.hypot(a.x, a.y, a.z));
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const sc = Math.max(0.4, Math.min(3, (Math.min(cvs.width, cvs.height) * 0.40) / (ext * 1.6 + 30)));
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const frame = () => {
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if (!_det3D) return;
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_det3dRotY += 0.012;
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BIO.render3D(ctx, g.atoms3d, bonds, { rotX: _det3dRotX, rotY: _det3dRotY, scale: sc, W: cvs.width, H: cvs.height }, { vdw: false, bg: '#0a0a16' });
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_detAnim = requestAnimationFrame(frame);
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};
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frame();
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}
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function toggleDet3D() { _det3D = !_det3D; _renderDetail(); }
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function openInEditor() {
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const id = document.getElementById('det-open-btn').dataset.id;
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if (id) openInEditorId(id);
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@@ -238,6 +238,7 @@
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</div>
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<script src="/js/api.js"></script>
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<script src="/js/biochem-core.js"></script>
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<script src="/js/sidebar.js"></script>
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<script src="https://cdn.jsdelivr.net/npm/lucide@0.469.0/dist/umd/lucide.min.js"></script>
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<script>
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@@ -261,15 +262,6 @@ const ATOMIC_MASS = {
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Ag:107.868, Ba:137.327, Mn:54.938,
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};
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// ── CPK colors (for canvas thumbnails) ──
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const CPK = {
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H:'#D4D4D4', C:'#555555', N:'#4060FF', O:'#EE2020', P:'#FF8000',
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S:'#C8B400', Cl:'#00A860', Na:'#8040C0', Ca:'#707070', K:'#8040C0',
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Mg:'#1E8A1E', Fe:'#B03010', Br:'#8B2222', F:'#90E050', Al:'#BFA6A6',
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};
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function cpkColor(sym) { return CPK[sym] || '#888'; }
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function molarMass(formula) {
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let mass = 0;
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const re = /([A-Z][a-z]*)(\d*)/g;
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@@ -377,45 +369,9 @@ function renderMolList() {
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function drawThumb(mol) {
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const canvas = document.getElementById('thumb-'+mol.id);
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if (!canvas) return;
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const ctx = canvas.getContext('2d');
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const W = 34, H = 34;
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ctx.clearRect(0,0,W,H);
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ctx.fillStyle = '#08080f';
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ctx.fillRect(0,0,W,H);
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const atoms = mol.atoms_json || [];
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const bonds = mol.bonds_json || [];
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if (!atoms.length) return;
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let minX=Infinity,minY=Infinity,maxX=-Infinity,maxY=-Infinity;
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for (const a of atoms) { minX=Math.min(minX,a.x??a.id); minY=Math.min(minY,a.y??0); maxX=Math.max(maxX,a.x??a.id); maxY=Math.max(maxY,a.y??0); }
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const pad=6, molW=Math.max(maxX-minX,1), molH=Math.max(maxY-minY,1);
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const sc=Math.min((W-pad*2)/molW,(H-pad*2)/molH);
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const ox=pad+(W-pad*2-molW*sc)/2, oy=pad+(H-pad*2-molH*sc)/2;
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const sx=a=>ox+(a.x-minX)*sc, sy=a=>oy+(a.y-minY)*sc;
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// bonds
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ctx.strokeStyle='rgba(180,180,200,.5)'; ctx.lineWidth=1;
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for (const b of bonds) {
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const a1=atoms.find(a=>a.id===b.from||(b.f&&a.id===b.f)), a2=atoms.find(a=>a.id===b.to||(b.t&&a.id===b.t));
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if (!a1||!a2) continue;
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ctx.beginPath(); ctx.moveTo(sx(a1),sy(a1)); ctx.lineTo(sx(a2),sy(a2)); ctx.stroke();
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}
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// atoms
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for (const a of atoms) {
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const r = Math.max(2, 4*sc);
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const col = cpkColor(a.s);
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ctx.beginPath(); ctx.arc(sx(a),sy(a),r,0,Math.PI*2);
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const [r0,g0,b0] = hexRgb(col);
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const grd = ctx.createRadialGradient(sx(a)-r*.3,sy(a)-r*.35,r*.05,sx(a),sy(a),r);
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grd.addColorStop(0,`rgb(${Math.min(255,r0+80)},${Math.min(255,g0+80)},${Math.min(255,b0+80)})`);
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grd.addColorStop(1,`rgb(${Math.round(r0*.3)},${Math.round(g0*.3)},${Math.round(b0*.3)})`);
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ctx.fillStyle=grd; ctx.fill();
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}
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}
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function hexRgb(hex) {
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hex=hex.replace('#','');
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if(hex.length===3)hex=hex.split('').map(c=>c+c).join('');
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const n=parseInt(hex,16);
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return[(n>>16)&255,(n>>8)&255,n&255];
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if (!atoms.length) { const c = canvas.getContext('2d'); c.clearRect(0,0,34,34); c.fillStyle='#08080f'; c.fillRect(0,0,34,34); return; }
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BIO.render2D(canvas.getContext('2d'), atoms, mol.bonds_json || [], { fit:true, padding:6, bg:'#08080f', showSymbols:false });
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}
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function toggleCompare(id) {
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@@ -454,9 +410,14 @@ function renderCompare() {
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const phys = getPhysProps(mol.formula);
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html += `
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<div class="compare-card">
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<div class="cc-canvas-wrap">
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<div class="cc-canvas-wrap" style="position:relative">
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<canvas id="ccc-${mol.id}" width="200" height="160"></canvas>
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<button class="cc-remove" onclick="removeFromCompare(${mol.id})" title="Убрать"><svg class="ic" viewBox="0 0 24 24"><line x1="18" y1="6" x2="6" y2="18"/><line x1="6" y1="6" x2="18" y2="18"/></svg></button>
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<button id="cc3d-${mol.id}" onclick="toggleCompareCard3D(${mol.id})" title="2D / 3D"
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style="position:absolute;top:6px;left:6px;z-index:2;height:22px;padding:0 8px;border-radius:6px;
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border:1.5px solid rgba(255,255,255,.15);background:rgba(15,15,30,.85);color:#aaa;
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font:700 .66rem Manrope,sans-serif;cursor:pointer">3D</button>
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<div id="ccgeom-${mol.id}" style="position:absolute;bottom:4px;left:4px;right:4px;font:600 .6rem Manrope,sans-serif;color:#8aa;display:none;text-align:center;pointer-events:none"></div>
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</div>
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<div class="cc-body">
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<div class="cc-formula">${mol.formula}</div>
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@@ -528,55 +489,62 @@ function renderCompare() {
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}, 0);
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}
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// Per-card 3D view state: id -> { on, rotY, anim }
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const _cc3d = {};
|
||||
function _stopCC(id) { const s = _cc3d[id]; if (s && s.anim) { cancelAnimationFrame(s.anim); s.anim = null; } }
|
||||
|
||||
function drawCompareCanvas(mol) {
|
||||
const canvas = document.getElementById('ccc-'+mol.id);
|
||||
if (!canvas) return;
|
||||
const W = canvas.offsetWidth || 200, H = canvas.offsetHeight || 160;
|
||||
canvas.width = W; canvas.height = H;
|
||||
const ctx = canvas.getContext('2d');
|
||||
ctx.fillStyle = '#08080f';
|
||||
ctx.fillRect(0,0,W,H);
|
||||
const atoms = mol.atoms_json || [];
|
||||
const bonds = mol.bonds_json || [];
|
||||
const atoms = mol.atoms_json || [], bonds = mol.bonds_json || [];
|
||||
const tgl = document.getElementById('cc3d-'+mol.id);
|
||||
const geomEl = document.getElementById('ccgeom-'+mol.id);
|
||||
_stopCC(mol.id);
|
||||
|
||||
if (!atoms.length) {
|
||||
ctx.fillStyle = '#444';
|
||||
ctx.font = '0.8rem Manrope,sans-serif';
|
||||
ctx.fillStyle = '#08080f'; ctx.fillRect(0,0,W,H);
|
||||
ctx.fillStyle = '#444'; ctx.font = '0.8rem Manrope,sans-serif';
|
||||
ctx.textAlign = 'center'; ctx.textBaseline = 'middle';
|
||||
ctx.fillText('Нет структуры', W/2, H/2);
|
||||
if (tgl) tgl.style.display = 'none';
|
||||
return;
|
||||
}
|
||||
let minX=Infinity,minY=Infinity,maxX=-Infinity,maxY=-Infinity;
|
||||
for (const a of atoms) { minX=Math.min(minX,a.x); minY=Math.min(minY,a.y); maxX=Math.max(maxX,a.x); maxY=Math.max(maxY,a.y); }
|
||||
const pad=20, molW=Math.max(maxX-minX,1), molH=Math.max(maxY-minY,1);
|
||||
const sc=Math.min((W-pad*2)/molW,(H-pad*2)/molH, 2.5);
|
||||
const ox=W/2-(minX+maxX)*sc/2, oy=H/2-(minY+maxY)*sc/2;
|
||||
const sx=a=>ox+a.x*sc, sy=a=>oy+a.y*sc;
|
||||
// bonds
|
||||
for (const b of bonds) {
|
||||
const a1=atoms.find(a=>a.id===(b.from??b.f)), a2=atoms.find(a=>a.id===(b.to??b.t));
|
||||
if (!a1||!a2) continue;
|
||||
ctx.strokeStyle='rgba(180,180,200,.55)'; ctx.lineWidth=Math.max(1.5,2*sc);
|
||||
ctx.lineCap='round';
|
||||
ctx.beginPath(); ctx.moveTo(sx(a1),sy(a1)); ctx.lineTo(sx(a2),sy(a2)); ctx.stroke();
|
||||
if (tgl) tgl.style.display = '';
|
||||
const state = _cc3d[mol.id] || (_cc3d[mol.id] = { on:false, rotY:0.4 });
|
||||
|
||||
if (!state.on) {
|
||||
if (tgl) { tgl.textContent = '3D'; tgl.style.color = '#aaa'; }
|
||||
if (geomEl) geomEl.style.display = 'none';
|
||||
BIO.render2D(ctx, atoms, bonds, { fit:true, padding:20, bg:'#08080f', maxScale:2.5 });
|
||||
return;
|
||||
}
|
||||
// atoms
|
||||
for (const a of atoms) {
|
||||
const r = Math.max(6, 9*sc);
|
||||
const col = cpkColor(a.s);
|
||||
const [r0,g0,b0] = hexRgb(col);
|
||||
const grd = ctx.createRadialGradient(sx(a)-r*.32,sy(a)-r*.38,r*.05,sx(a),sy(a),r);
|
||||
grd.addColorStop(0,`rgb(${Math.min(255,r0+100)},${Math.min(255,g0+100)},${Math.min(255,b0+100)})`);
|
||||
grd.addColorStop(.4, col);
|
||||
grd.addColorStop(1,`rgb(${Math.round(r0*.2)},${Math.round(g0*.2)},${Math.round(b0*.2)})`);
|
||||
ctx.beginPath(); ctx.arc(sx(a),sy(a),r,0,Math.PI*2);
|
||||
ctx.fillStyle=grd; ctx.fill();
|
||||
if (atoms.length <= 15) {
|
||||
ctx.fillStyle = a.s==='C'||a.s==='N'||a.s==='Fe'||a.s==='Mg' ? '#fff' : '#111';
|
||||
ctx.font=`bold ${Math.max(8,Math.round(r*.7))}px Manrope,sans-serif`;
|
||||
ctx.textAlign='center'; ctx.textBaseline='middle';
|
||||
ctx.fillText(a.s,sx(a),sy(a));
|
||||
}
|
||||
// 3D spinning
|
||||
if (tgl) { tgl.textContent = '2D'; tgl.style.color = '#06D6E0'; }
|
||||
const g = BIO.vsepr(atoms, bonds);
|
||||
if (geomEl && g.shape) {
|
||||
geomEl.style.display = 'block';
|
||||
geomEl.textContent = [g.shape, g.hybridization, g.angle != null ? g.angle + '°' : ''].filter(Boolean).join(' · ');
|
||||
}
|
||||
let ext = 1; for (const a of g.atoms3d) ext = Math.max(ext, Math.hypot(a.x, a.y, a.z));
|
||||
const sc = Math.max(0.4, Math.min(2.6, (Math.min(W, H) * 0.40) / (ext * 1.6 + 30)));
|
||||
const frame = () => {
|
||||
if (!state.on) return;
|
||||
state.rotY += 0.012;
|
||||
BIO.render3D(ctx, g.atoms3d, bonds, { rotX:0.35, rotY:state.rotY, scale:sc, W, H }, { vdw:false, bg:'#0a0a16' });
|
||||
state.anim = requestAnimationFrame(frame);
|
||||
};
|
||||
frame();
|
||||
}
|
||||
|
||||
function toggleCompareCard3D(id) {
|
||||
const mol = _compare.find(c => c.id === id);
|
||||
if (!mol) return;
|
||||
const s = _cc3d[id] || (_cc3d[id] = { on:false, rotY:0.4 });
|
||||
s.on = !s.on;
|
||||
drawCompareCanvas(mol);
|
||||
}
|
||||
|
||||
init();
|
||||
|
||||
@@ -358,6 +358,7 @@
|
||||
</div>
|
||||
|
||||
<script src="/js/api.js"></script>
|
||||
<script src="/js/biochem-core.js"></script>
|
||||
<script src="/js/sidebar.js"></script>
|
||||
<script src="https://cdn.jsdelivr.net/npm/lucide@0.469.0/dist/umd/lucide.min.js"></script>
|
||||
<script>
|
||||
@@ -373,92 +374,23 @@ if (isAdmin) document.getElementById('btn-admin').style.display = '';
|
||||
if (isTeacher) document.getElementById('btn-classes').style.display = '';
|
||||
LS.showBoardIfAllowed();
|
||||
|
||||
// ── CPK colours ──
|
||||
const ELEM_COLORS = {
|
||||
H: { color:'#D4D4D4', text:'#222', r:9 },
|
||||
C: { color:'#555555', text:'#fff', r:10 },
|
||||
N: { color:'#4060FF', text:'#fff', r:10 },
|
||||
O: { color:'#EE2020', text:'#fff', r:10 },
|
||||
P: { color:'#FF8000', text:'#fff', r:11 },
|
||||
S: { color:'#C8B400', text:'#000', r:11 },
|
||||
Cl: { color:'#00A860', text:'#fff', r:11 },
|
||||
Na: { color:'#8040C0', text:'#fff', r:11 },
|
||||
Ca: { color:'#707070', text:'#fff', r:11 },
|
||||
Mg: { color:'#1E8A1E', text:'#fff', r:11 },
|
||||
Fe: { color:'#B03010', text:'#fff', r:11 },
|
||||
Br: { color:'#8B4513', text:'#fff', r:11 },
|
||||
I: { color:'#580DAB', text:'#fff', r:11 },
|
||||
F: { color:'#B0FFB0', text:'#222', r:9 },
|
||||
};
|
||||
|
||||
function hexToRgb(hex) {
|
||||
hex = hex.replace('#','');
|
||||
if (hex.length===3) hex=hex.split('').map(c=>c+c).join('');
|
||||
const n=parseInt(hex,16);
|
||||
return [(n>>16)&255,(n>>8)&255,n&255];
|
||||
}
|
||||
|
||||
function renderMolThumb(canvas, atoms, bonds) {
|
||||
const W = canvas.width, H = canvas.height;
|
||||
const ctx = canvas.getContext('2d');
|
||||
ctx.clearRect(0, 0, W, H);
|
||||
if (!atoms || !atoms.length) {
|
||||
ctx.fillStyle = '#4b5563';
|
||||
ctx.beginPath();
|
||||
ctx.arc(W/2, H/2, Math.min(W,H)*0.18, 0, Math.PI*2);
|
||||
ctx.fill();
|
||||
ctx.fillStyle = '#9ca3af';
|
||||
ctx.font = `bold ${Math.floor(Math.min(W,H)*0.22)}px sans-serif`;
|
||||
ctx.textAlign = 'center'; ctx.textBaseline = 'middle';
|
||||
ctx.fillText('?', W/2, H/2);
|
||||
if (atoms && atoms.length) {
|
||||
BIO.render2D(ctx, atoms, bonds || [], { fit:true, padding:Math.min(W,H)*0.15 });
|
||||
return;
|
||||
}
|
||||
let minX=Infinity, minY=Infinity, maxX=-Infinity, maxY=-Infinity;
|
||||
for (const a of atoms) {
|
||||
const x=a.x??0, y=a.y??0;
|
||||
minX=Math.min(minX,x); minY=Math.min(minY,y);
|
||||
maxX=Math.max(maxX,x); maxY=Math.max(maxY,y);
|
||||
}
|
||||
const pad=Math.min(W,H)*0.15;
|
||||
const rangeX=maxX-minX||1, rangeY=maxY-minY||1;
|
||||
const scale=Math.min((W-pad*2)/rangeX,(H-pad*2)/rangeY);
|
||||
const offX=(W-rangeX*scale)/2-minX*scale;
|
||||
const offY=(H-rangeY*scale)/2-minY*scale;
|
||||
const sx=ax=>ax*scale+offX, sy=ay=>ay*scale+offY;
|
||||
|
||||
for (const b of bonds) {
|
||||
const f=b.f??b.from, t=b.t??b.to, order=b.o??b.order??1;
|
||||
const af=atoms.find(a=>a.id===f), at_=atoms.find(a=>a.id===t);
|
||||
if (!af||!at_) continue;
|
||||
const x1=sx(af.x??0), y1=sy(af.y??0), x2=sx(at_.x??0), y2=sy(at_.y??0);
|
||||
ctx.strokeStyle='rgba(180,180,200,0.6)';
|
||||
ctx.lineWidth=Math.max(1,scale*0.75); ctx.lineCap='round';
|
||||
if (order===1) { ctx.beginPath(); ctx.moveTo(x1,y1); ctx.lineTo(x2,y2); ctx.stroke(); }
|
||||
else {
|
||||
const dx=x2-x1, dy=y2-y1, len=Math.hypot(dx,dy)||1;
|
||||
const nx=-dy/len, ny=dx/len, gap=Math.max(1.5,scale*0.85);
|
||||
const offsets=order===2?[-gap/2,gap/2]:[-gap,0,gap];
|
||||
for (const o of offsets) { ctx.beginPath(); ctx.moveTo(x1+nx*o,y1+ny*o); ctx.lineTo(x2+nx*o,y2+ny*o); ctx.stroke(); }
|
||||
}
|
||||
}
|
||||
const minR=Math.max(5,Math.min(W,H)*0.065);
|
||||
for (const a of atoms) {
|
||||
const x=sx(a.x??0), y=sy(a.y??0);
|
||||
const el=ELEM_COLORS[a.s]||{color:'#888',text:'#fff',r:10};
|
||||
const r=Math.max(minR*0.6,(el.r/20)*minR);
|
||||
const [hr,hg,hb]=hexToRgb(el.color);
|
||||
const grd=ctx.createRadialGradient(x-r*0.3,y-r*0.35,r*0.05,x,y,r);
|
||||
grd.addColorStop(0,`rgb(${Math.min(255,hr+90)},${Math.min(255,hg+90)},${Math.min(255,hb+90)})`);
|
||||
grd.addColorStop(0.5,el.color);
|
||||
grd.addColorStop(1,`rgb(${Math.round(hr*.3)},${Math.round(hg*.3)},${Math.round(hb*.3)})`);
|
||||
ctx.beginPath(); ctx.arc(x,y,r,0,Math.PI*2);
|
||||
ctx.fillStyle=grd; ctx.fill();
|
||||
const fs=Math.max(5,r*(a.s.length>1?0.7:0.9));
|
||||
ctx.fillStyle=el.text;
|
||||
ctx.font=`700 ${fs}px Manrope,sans-serif`;
|
||||
ctx.textAlign='center'; ctx.textBaseline='middle';
|
||||
ctx.fillText(a.s,x,y);
|
||||
}
|
||||
// unknown-structure fallback: "?"
|
||||
ctx.clearRect(0, 0, W, H);
|
||||
ctx.fillStyle = '#4b5563';
|
||||
ctx.beginPath();
|
||||
ctx.arc(W/2, H/2, Math.min(W,H)*0.18, 0, Math.PI*2);
|
||||
ctx.fill();
|
||||
ctx.fillStyle = '#9ca3af';
|
||||
ctx.font = `bold ${Math.floor(Math.min(W,H)*0.22)}px sans-serif`;
|
||||
ctx.textAlign = 'center'; ctx.textBaseline = 'middle';
|
||||
ctx.fillText('?', W/2, H/2);
|
||||
}
|
||||
|
||||
// ── Type metadata ──
|
||||
|
||||
Reference in New Issue
Block a user