3dmol.js平移、缩放、旋转box

由于时效问题，该文某些代码、技术可能已经过期，请注意！！！本文最后更新于：2 年前

使用3dmol.js展示蛋白pocket(box), 并对box进行平移旋转等

首先添加蛋白和box
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var data = reader.result;
let element = $('#protein-box');  # html中的id标签
// let config = { backgroundColor : '#E0F7FA'};

// viewer = $3Dmol.createViewer( element, config );
viewer = $3Dmol.createViewer( element);
var ligandData = subLigandPdb(data);
ligandData = pdbqtToPDB(ligandData);

pdbMol = viewer.addModel( data, "pdb" );                       /* load data */     
pdbMol.setStyle({}, {cartoon: {color: 'spectrum'}});  /* style all atoms */
// var ligandMol = viewer.addModel( ligandData, "pdb", {"keepH": true});
// ligandMol.setStyle({},{"stick": { "radius": 0.4 }});

        
var atoms = viewer.selectedAtoms({});
let len = atoms.length;
let xTot = 0;
let yTot = 0;
let zTot = 0;
let minX = 1e100;
let minY = 1e100;
let minZ = 1e100;
let maxX = -1e100;
let maxY = -1e100;
let maxZ = -1e100;
for (var i = 0; i < len; i++) {
    let atom = atoms[i];
    let x = atom.x;
    let y = atom.y;
    let z = atom.z;
    xTot += x;
    yTot += y;
    zTot += z;
    if (x > maxX) {
        maxX = x;
    }
    if (y > maxY) {
        maxY = y;
    }
    if (z > maxZ) {
        maxZ = z;
    }
    if (x < minX) {
        minX = x;
    }
    if (y < minY) {
        minY = y;
    }
    if (z < minZ) {
        minZ = z;
    }
}
centerX = xTot / len;
centerY = yTot / len;
centerZ = zTot / len;
sizeX = 0.25 * (maxX - minX);
sizeY = 0.25 * (maxY - minY);
sizeZ = 0.25 * (maxZ - minZ);

//定义一些初始值
sizeWx = sizeX;
sizeWx0 = sizeX;
sizeWy = 0;
sizeWy0 = 0;
sizeWz = 0;
sizeWz0 = 0;
sizeW = sizeX;
rotateX = 0;
sumX = 0;

sizeHx = 0;
sizeHx0 = 0;
sizeHy = sizeY;
sizeHy0 = sizeY;
sizeHz = 0;
sizeHz0 = 0;
sizeH = sizeY;
rotateY = 0;
sumY = 0;

sizeDx = 0;
sizeDx0 = 0;
sizeDy = 0;
sizeDy0 = 0;
sizeDz = sizeZ;
sizeDz0 = sizeZ;
sizeD  = sizeZ;
rotateZ = 0;
sumZ = 0;

$("#CenterX").val(centerX.toFixed(2));
$("#rangeCenterX").val(centerX);
$("#CenterY").val(centerY.toFixed(2));
$("#rangeCenterY").val(centerY);
$("#CenterZ").val(centerZ.toFixed(2));
$("#rangeCenterZ").val(centerZ);
$('#SizeX').val(sizeX.toFixed(2));
$("#rangeSizeX").val(sizeX);
$('#SizeY').val(sizeY.toFixed(2));
$("#rangeSizeY").val(sizeY);
$('#SizeZ').val(sizeZ.toFixed(2));
$("#rangeSizeZ").val(sizeZ);
$("#RotateX").val(0);
$("#rangeRotateX").val(0);
$("#RotateY").val(0);
$("#rangeRotateY").val(0);
$("#RotateZ").val(0);
$("#rangeRotateZ").val(0);

centerX0 = centerX;
centerY0 = centerY;
centerZ0 = centerZ;

viewer.addBox({center:{x:centerX,y:centerY,z:centerZ},
    // dimensions: {w: sizeW, h: sizeH, d: sizeD},
    dimensions:  {'w': {'x':sizeWx, 'y':sizeWy, 'z':sizeWz}, 
                  'h': {'x':sizeHx, 'y':sizeHy, 'z':sizeHz},  
                  'd': {'x':sizeDx, 'y':sizeDy, 'z':sizeDz}}, 
    color:'yellow', 
    opacity: 0.8              
    });

viewer.addLine({color:'red',start:{x:centerX0,y:centerY0,z:centerZ0},end:{x:centerX0+25,y:centerY0,z:centerZ0}});
viewer.addLine({color:'blue',start:{x:centerX0,y:centerY0,z:centerZ0},end:{x:centerX0,y:centerY0+25,z:centerZ0}});
viewer.addLine({color:'green',start:{x:centerX0,y:centerY0,z:centerZ0},end:{x:centerX0,y:centerY0,z:centerZ0+25}});

viewer.zoomTo();                                        /* set camera */
viewer.render();                                      /* render scene */
viewer.zoom(1.2, 1000);
更新box
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// 更新box
var updateBox = function ($input) {
/*拖动滑块的事件，内容可自行定义*/
    var rangeSizeArray = ['rangeSizeX', 'rangeSizeY', 'rangeSizeZ']
    var var_type = $input.id;
    if (var_type==='rangeCenterX')
    {
        centerX = Number($input.value);
        $("#CenterX").val($input.value);
    }else if (var_type==='rangeCenterY')
    {
        centerY = Number($input.value);
        $("#CenterY").val($input.value);
    }else if (var_type==='rangeCenterZ')
    {
        centerZ = Number($input.value);
        $("#CenterZ").val($input.value);
    }else if (rangeSizeArray.indexOf(var_type) !== -1)
    {   
        var axisX = new $3Dmol.Vector3(1,0,0);   // X 轴
        var xDegree = Number($("#RotateX").val());
        var radianX = (Math.PI * xDegree) / 180;

        var axisY = new $3Dmol.Vector3(0,1,0);   // Y 轴
        var yDegree = Number($("#RotateY").val());
        var radianY = (Math.PI * yDegree) / 180;

        var axisZ = new $3Dmol.Vector3(0,0,1);   // Z 轴
        var zDegree = Number($("#RotateZ").val());
        var radianZ = (Math.PI * zDegree) / 180;

        if (var_type==='rangeSizeX' ) {
            var sizeW = Number($input.value);
            var vecW = new $3Dmol.Vector3(sizeW,0,0);
            vecW.rotateAboutVector(axisX,radianX);
            vecW.rotateAboutVector(axisY,radianY);
            vecW.rotateAboutVector(axisZ,radianZ);

            sizeWx = vecW.x;
            sizeWy = vecW.y;
            sizeWz = vecW.z;

            sizeWx0 = sizeW;  # 更新宽度大小初始值
            $("#SizeX").val($input.value);
        } else if (var_type==='rangeSizeY') {
            var sizeH = Number($input.value);                              
            var vecH = new $3Dmol.Vector3(0,sizeH,0);
            vecH.rotateAboutVector(axisX,radianX);
            vecH.rotateAboutVector(axisY,radianY);
            vecH.rotateAboutVector(axisZ,radianZ);

            sizeHx = vecH.x;
            sizeHy = vecH.y;
            sizeHz = vecH.z;

            sizeHy0 = sizeH;  # 更新高度大小初始值
            $("#SizeY").val($input.value);
        } else if (var_type==='rangeSizeZ') {
            var sizeD = Number($input.value);
            var vecD = new $3Dmol.Vector3(0,0,sizeD);
            vecD.rotateAboutVector(axisX,radianX);
            vecD.rotateAboutVector(axisY,radianY);
            vecD.rotateAboutVector(axisZ,radianZ);

            sizeDx = vecD.x;
            sizeDy = vecD.y;
            sizeDz = vecD.z;

            sizeDz0 = sizeD; # 更新深度大小初始值
            $("#SizeZ").val($input.value);
        }
    }else{
        // 定义初始向量
        vecW = new $3Dmol.Vector3(sizeWx0,sizeWy0,sizeWz0);
        vecH = new $3Dmol.Vector3(sizeHx0,sizeHy0,sizeHz0);
        vecD = new $3Dmol.Vector3(sizeDx0,sizeDy0,sizeDz0);

        if (var_type==='rangeRotateX'){
            var xDegree = Number($input.value);
            var yDegree = Number($("#RotateY").val());
            var zDegree = Number($("#RotateZ").val());
            var radianX = (Math.PI * xDegree) / 180;
            var radianY = (Math.PI * yDegree) / 180;
            var radianZ = (Math.PI * zDegree) / 180;
            $("#RotateX").val($input.value);
        }else if (var_type==='rangeRotateY') {
            var xDegree = Number($("#RotateX").val());
            var yDegree = Number($input.value);
            var zDegree = Number($("#RotateZ").val());
            var radianX = (Math.PI * xDegree) / 180;
            var radianY = (Math.PI * yDegree) / 180;
            var radianZ = (Math.PI * zDegree) / 180;
            $("#RotateY").val($input.value);
        }else if (var_type==='rangeRotateZ') {
            var xDegree = Number($("#RotateX").val());
            var yDegree = Number($("#RotateY").val());
            var zDegree = Number($input.value);
            var radianX = (Math.PI * xDegree) / 180;
            var radianY = (Math.PI * yDegree) / 180;
            var radianZ = (Math.PI * zDegree) / 180;
            $("#RotateZ").val($input.value);
        }

        var axisX = new $3Dmol.Vector3(1,0,0);   // X 轴
        var axisY = new $3Dmol.Vector3(0,1,0);   // Y 轴
        var axisZ = new $3Dmol.Vector3(0,0,1);   // Z 轴

        vecW.rotateAboutVector(axisX,radianX);
        vecW.rotateAboutVector(axisY,radianY);
        vecW.rotateAboutVector(axisZ,radianZ);

        vecH.rotateAboutVector(axisX,radianX);
        vecH.rotateAboutVector(axisY,radianY);
        vecH.rotateAboutVector(axisZ,radianZ);

        vecD.rotateAboutVector(axisX,radianX);
        vecD.rotateAboutVector(axisY,radianY);
        vecD.rotateAboutVector(axisZ,radianZ);

        sizeWx = vecW.x;
        sizeWy = vecW.y;
        sizeWz = vecW.z;
        sizeHx = vecH.x;
        sizeHy = vecH.y;
        sizeHz = vecH.z;
        sizeDx = vecD.x;
        sizeDy = vecD.y;
        sizeDz = vecD.z;

    }

    viewer.removeAllShapes();
    viewer.addBox({center:{x:centerX,y:centerY,z:centerZ},
                // dimensions: {w: sizeW, h: sizeH, d: sizeD},
                dimensions:  {'w': {'x':sizeWx, 'y':sizeWy, 'z':sizeWz}, 
                              'h': {'x':sizeHx, 'y':sizeHy, 'z':sizeHz},  
                              'd': {'x':sizeDx, 'y':sizeDy, 'z':sizeDz}},  
                color:'yellow', 
                opacity: 0.8              
                });

    viewer.addLine({color:'red',start:{x:centerX0,y:centerY0,z:centerZ0},end:{x:centerX0+25,y:centerY0,z:centerZ0}});
    viewer.addLine({color:'blue',start:{x:centerX0,y:centerY0,z:centerZ0},end:{x:centerX0,y:centerY0+25,z:centerZ0}});
    viewer.addLine({color:'green',start:{x:centerX0,y:centerY0,z:centerZ0},end:{x:centerX0,y:centerY0,z:centerZ0+25}});

    viewer.render();

}
使用滑块更新
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$.fn.RangeSlider = function (cfg) {
    this.sliderCfg = {
        min: cfg && !isNaN(parseFloat(cfg.min)) ? Number(cfg.min) : null,
        max: cfg && !isNaN(parseFloat(cfg.max)) ? Number(cfg.max) : null,
        step: cfg && Number(cfg.step) ? cfg.step : 1,
        callback: cfg && cfg.callback ? cfg.callback : null
    };

    var $input = $(this);
    var min = this.sliderCfg.min;
    var max = this.sliderCfg.max;
    var step = this.sliderCfg.step;
    var callback = this.sliderCfg.callback;

    $input.attr('min', min)
        .attr('max', max)
        .attr('step', step);

    $input.bind("input", function (e) {
        $input.attr('value', this.value);
        $input.css('background-size', this.value * 100.0 / max + '% 100%');

        if ($.isFunction(callback)) {
            callback(this);
        }
    });
};

$('#rangeCenterX').RangeSlider({ min: -50, max: 100, step: 0.1, callback: updateBox });
$('#rangeCenterY').RangeSlider({ min: -50, max: 100, step: 0.1, callback: updateBox });
$('#rangeCenterZ').RangeSlider({ min: -50, max: 100, step: 0.1, callback: updateBox });

$('#rangeSizeX').RangeSlider({ min: 0, max: 100, step: 0.1, callback: updateBox });
$('#rangeSizeY').RangeSlider({ min: 0, max: 100, step: 0.1, callback: updateBox });
$('#rangeSizeZ').RangeSlider({ min: 0, max: 100, step: 0.1, callback: updateBox });

$('#rangeRotateX').RangeSlider({ min: 0, max: 180, step: 0.1, callback: updateBox });
$('#rangeRotateY').RangeSlider({ min: 0, max: 180, step: 0.1, callback: updateBox });
$('#rangeRotateZ').RangeSlider({ min: 0, max: 180, step: 0.1, callback: updateBox });
大前端
js,3dmol

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