File size: 6,552 Bytes
34886ef 543ad41 34886ef 543ad41 34886ef 543ad41 34886ef | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 | <!DOCTYPE html>
<html lang="en">
<head>
<meta charset="UTF-8">
<title>NGL Visualization</title>
<script src="https://unpkg.com/ngl@2.0.0-dev.37/dist/ngl.js"></script>
<style>
html, body { width: 100%; height: 100%; margin: 0; padding: 0; overflow: hidden; font-family: 'Segoe UI', sans-serif; }
#viewport { width: 100%; height: 100%; background: linear-gradient(to bottom, #ffffff, #f0f2f5); }
#tooltip {
display: none;
position: absolute;
z-index: 100;
pointer-events: none;
background-color: rgba(30, 30, 30, 0.9);
color: #fff;
padding: 8px 12px;
border-radius: 6px;
font-size: 13px;
box-shadow: 0 4px 12px rgba(0,0,0,0.3);
white-space: nowrap;
border: 1px solid rgba(255,255,255,0.1);
}
#controls {
position: absolute;
top: 20px; right: 20px; z-index: 50;
background: rgba(255, 255, 255, 0.90);
padding: 15px; border-radius: 12px;
box-shadow: 0 4px 20px rgba(0,0,0,0.1);
display: flex; flex-direction: column; gap: 10px;
backdrop-filter: blur(5px);
border: 1px solid #eee;
}
.control-row { display: flex; align-items: center; justify-content: space-between; gap: 12px; }
.label-text { font-size: 14px; font-weight: 600; color: #333; }
.btn-shot {
background: #007bff; color: white; border: none; padding: 8px 12px;
border-radius: 6px; cursor: pointer; font-size: 13px; font-weight: bold;
transition: background 0.2s; display: flex; align-items: center; justify-content: center; gap: 5px;
}
.btn-shot:hover { background: #0056b3; }
input[type=checkbox] { cursor: pointer; transform: scale(1.2); accent-color: #007bff; }
</style>
</head>
<body>
<div id="controls">
<div class="control-row">
<span class="label-text">Heatmap Colors</span>
<input type="checkbox" id="heatmapToggle">
</div>
<div class="control-row">
<span class="label-text">Auto Spin</span>
<input type="checkbox" id="spinToggle">
</div>
<div style="height: 1px; background: #ddd; margin: 5px 0;"></div>
<button class="btn-shot" id="screenshotBtn">📷 Screenshot</button>
</div>
<div id="tooltip"></div>
<div id="viewport"></div>
<script>
var pdbData = `{{ pdb_block }}`;
var selectionString = "{selection_str}";
var component;
var stage;
document.addEventListener("DOMContentLoaded", function () {
stage = new NGL.Stage("viewport", { backgroundColor: "white" });
var tooltip = document.getElementById("tooltip");
var toggleHeatmap = document.getElementById("heatmapToggle");
var toggleSpin = document.getElementById("spinToggle");
var btnScreenshot = document.getElementById("screenshotBtn");
var stringBlob = new Blob([pdbData], {type: 'text/plain'});
stage.loadFile(stringBlob, { ext: 'pdb' }).then(function (o) {
component = o;
updateVisualization();
o.autoView();
});
function updateVisualization() {
if (!component) return;
component.removeAllRepresentations();
var useHeatmap = toggleHeatmap.checked;
if (useHeatmap) {
component.addRepresentation("ball+stick", {
colorScheme: "bfactor",
colorDomain: [0.1, 0.9],
colorScale: ["#2d34bf", "#ffffff", "#d90429"],
radiusScale: 1.0
});
} else {
component.addRepresentation("ball+stick", {
colorScheme: "element",
radiusScale: 1.0
});
}
if (selectionString.length > 1 && selectionString !== "@-1") {
component.addRepresentation("label", {
sele: selectionString,
labelType: "atomindex",
color: "black",
radius: 1.1,
yOffset: 0.0,
zOffset: 2.0,
attachment: "middle_center",
pickable: true
});
}
}
toggleHeatmap.addEventListener("change", updateVisualization);
toggleSpin.addEventListener("change", function() {
if(toggleSpin.checked) { stage.setSpin(true); } else { stage.setSpin(false); }
});
btnScreenshot.addEventListener("click", function() {
stage.makeImage({factor: 1, antialias: true, trim: false, transparent: false}).then(function(blob) {
NGL.download(blob, "biobind_visualization.png");
});
});
stage.mouseControls.remove("hoverPick");
stage.signals.hovered.add(function (pickingProxy) {
if (pickingProxy && (pickingProxy.atom || pickingProxy.closestBondAtom)) {
var atom = pickingProxy.atom || pickingProxy.closestBondAtom;
var score = atom.bfactor.toFixed(3);
var idx = atom.index;
var name = atom.atomname;
if (!name) name = atom.element;
if (!name) name = "Unknown";
var html = '<div><b>ID:</b> ' + idx + ' <span style="color:#aaa">|</span> <b>Atom:</b> ' + name + '</div>' +
'<div style="margin-top:4px;"><b>Importance:</b> <span style="color: #ff6b6b; font-weight:bold;">' + score + '</span></div>';
tooltip.innerHTML = html;
tooltip.style.display = "block";
var cp = pickingProxy.canvasPosition;
tooltip.style.left = (cp.x + 20) + "px";
tooltip.style.top = (cp.y + 20) + "px";
} else {
tooltip.style.display = "none";
}
});
window.addEventListener("resize", function(event){ stage.handleResize(); }, false);
});
</script>
</body>
</html> |