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testshape.html
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testshape.html
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<!DOCTYPE html>
<html style="height:100%; padding: 0; margin: 0">
<head>
<title>$3Dmol Test</title>
<script src="../build/3Dmol.js"></script>
<script src="../js/jquery-1.11.1.min.js"></script>
<script>
var glviewer = null;
var m = null;
var posLobe = null;
var negLobe = null;
var atoms = null;
var moldata = null;
var modelgroup = null;
var molObj = null; //Object3D for each rendered model
var voldata = null;
var sphere, arrow;
var shapecallback = function(shape, viewer) {
if(shape.clickLabel === undefined || !shape.clickLabel instanceof $3Dmol.Label) {
shape.clickLabel = viewer.addLabel("Shape " + shape.shapePosition, {fontSize:14, position:
{x:shape.position.x, y:shape.position.y, z:shape.position.z}});
shape.clicked=true;
}
else {
if (shape.clicked) {
var newstyle = shape.clickLabel.stylespec;
newstyle.backgroundColor = 0x8000ff;
viewer.setLabelStyle(shape.clickLabel, newstyle);
shape.clicked = !shape.clicked;
}
else {
viewer.removeLabel(shape.clickLabel);
shape.clickLabel = undefined;
shape.clicked = false;
viewer.render();
}
}
};
$(document).ready(function() {
$.get('test_structs/benzene-homo.cube', function(data){
var moldata = $("#moldata_benzene_sdf").val();
var voldata = data;
glviewer = $3Dmol.createViewer("gldiv", {defaultcolors: $3Dmol.rasmolElementColors});
glviewer.setBackgroundColor(0xffffff);
m = glviewer.addModel(moldata, "sdf");
posLobe = glviewer.addVolumetricData(voldata, "cube",
{isoval: 0.01, color: "blue", alpha: 0.95,
callback: shapecallback, clickable: true
});
negLobe = glviewer.addVolumetricData(voldata, "cube",
{isoval: -0.01, color: "red", alpha: 0.95,
callback: shapecallback, clickable: true
});
sphere = glviewer.addSphere({center: posLobe.boundingSphere.center, radius:posLobe.boundingSphere.radius,
color: 0xE06633, wireframe: true
});
arrow = glviewer.addArrow({end: new $3Dmol.Vector3(5,1,1),
color: 0x00FF00, wireframe: false,
callback: shapecallback, clickable: true
});
cyl = glviewer.addCylinder({end: new $3Dmol.Vector3(1,1,5), color: 0x00ffff,
callback: shapecallback, clickable: true});
lin = glviewer.addLine({end: {x: 0, y: 0.5, z: 0}, color: "purple", linewidth: 3});
for(var i = 1; i < 5; i++) {
var start = i;
var end = start+0.5;
lin.addLine({start: {x: 0, y: start, z:0}, end: {x:0,y:end,z:0}});
}
glviewer.zoomTo();
glviewer.render();
});
});
</script>
</head>
<body>
<div id="gldiv" style="width: 100%; height: 800px; border: 2px solid black; "></div>
<br>
<input type="button" value="Stick" onclick="glviewer.setStyle({},{stick:{}}); glviewer.render();"></input>
<input type="button" value="Line" onclick="glviewer.setStyle({},{line:{}}); glviewer.render();"></input>
<input type="button" value="Cross" onclick="glviewer.setStyle({},{cross:{linewidth:5}}); glviewer.render();"></input>
<input type="button" value="Sphere" onclick="glviewer.setStyle({},{sphere:{}}); glviewer.render();"></input>
<br>
<input type="button" value="Recenter" onclick="glviewer.zoomTo();"></input>
<textarea style="visibility: hidden; width: 0; height: 0;" id="moldata_ch3cl_sdf">
OpenBabel05201415003D
5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0225 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -0.5113 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 -0.5113 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.6571 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 1 1 0 0 0 0
M END
</textarea>
<textarea style="visibility: hidden; width: 0; height: 0;" id="moldata_benzene_sdf">
OpenBabel05131411233D
12 12 0 0 0 0 0 0 0 0999 V2000
0.3122 1.3530 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 0.4060 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -0.9469 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3123 -1.3529 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 2.3986 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3541 0.7199 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8004 -1.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 -2.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3541 -0.7198 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 1.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
2 1 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
4 5 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
6 12 1 0 0 0 0
11 5 1 0 0 0 0
M END
</textarea>
</body>
</html>