@chemistry/crystalview 1.0.9 → 3.0.0

package/dist/crystal-view.min.js

@@ -1,24 +0,0 @@
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Math.abs(e.elements[0]-t.elements[0])<x.EPSILON&&Math.abs(e.elements[1]-t.elements[1])<x.EPSILON&&Math.abs(e.elements[2]-t.elements[2])<x.EPSILON&&Math.abs(e.elements[3]-t.elements[3])<x.EPSILON&&Math.abs(e.elements[4]-t.elements[4])<x.EPSILON&&Math.abs(e.elements[5]-t.elements[5])<x.EPSILON&&Math.abs(e.elements[6]-t.elements[6])<x.EPSILON&&Math.abs(e.elements[7]-t.elements[7])<x.EPSILON&&Math.abs(e.elements[8]-t.elements[8])<x.EPSILON&&Math.abs(e.elements[9]-t.elements[9])<x.EPSILON&&Math.abs(e.elements[10]-t.elements[10])<x.EPSILON&&Math.abs(e.elements[11]-t.elements[11])<x.EPSILON},e.prototype.set=function(e,t,y){if(e>3||e<0||t>4||t<0)throw new Error("Wrong coefficients");this.elements[4*e+t]=y},e.prototype.get=function(e,t){if(e>3||e<0||t>4||t<0)throw new Error("Incorrect  coeficients");return this.elements[4*e+t]},e.prototype.add=function(t){return e.add(this,t)},e.prototype.sub=function(t){return e.sub(this,t)},e.prototype.translate=function(t){var y=this.elements.slice(0);return y[3]=y[3]+t.x,y[7]=y[7]+t.y,y[11]=y[11]+t.z,new e(y)},e.prototype.scale=function(t){return new e([this.elements[0]*t,this.elements[1]*t,this.elements[2]*t,this.elements[3]*t,this.elements[4]*t,this.elements[5]*t,this.elements[6]*t,this.elements[7]*t,this.elements[8]*t,this.elements[9]*t,this.elements[10]*t,this.elements[11]*t])},e.prototype.project=function(e){return new z.Vec3(this.elements[0]*e.x+this.elements[1]*e.y+this.elements[2]*e.z+this.elements[3],this.elements[4]*e.x+this.elements[5]*e.y+this.elements[6]*e.z+this.elements[7],this.elements[8]*e.x+this.elements[9]*e.y+this.elements[10]*e.z+this.elements[11])},e.prototype.multiply=function(t){var y=[0,0,0,0,0,0,0,0,0,0,0,0];return y[0]=t.elements[0]*this.elements[0]+t.elements[4]*this.elements[1]+t.elements[8]*this.elements[2],y[1]=t.elements[1]*this.elements[0]+t.elements[5]*this.elements[1]+t.elements[9]*this.elements[2],y[2]=t.elements[2]*this.elements[0]+t.elements[6]*this.elements[1]+t.elements[10]*this.elements[2],y[3]=t.elements[3]*this.elements[0]+t.elements[7]*this.elements[1]+t.elements[11]*this.elements[2]+this.elements[3],y[4]=t.elements[0]*this.elements[4]+t.elements[4]*this.elements[5]+t.elements[8]*this.elements[6],y[5]=t.elements[1]*this.elements[4]+t.elements[5]*this.elements[5]+t.elements[9]*this.elements[6],y[6]=t.elements[2]*this.elements[4]+t.elements[6]*this.elements[5]+t.elements[10]*this.elements[6],y[7]=t.elements[3]*this.elements[4]+t.elements[7]*this.elements[5]+t.elements[11]*this.elements[6]+this.elements[7],y[8]=t.elements[0]*this.elements[8]+t.elements[4]*this.elements[9]+t.elements[8]*this.elements[10],y[9]=t.elements[1]*this.elements[8]+t.elements[5]*this.elements[9]+t.elements[9]*this.elements[10],y[10]=t.elements[2]*this.elements[8]+t.elements[6]*this.elements[9]+t.elements[10]*this.elements[10],y[11]=t.elements[3]*this.elements[8]+t.elements[7]*this.elements[9]+t.elements[11]*this.elements[10]+this.elements[11],new e(y)},e.prototype.inverse=function(){return e.inverse(this)},e.prototype.isE=function(){return e.isE(this)},e.prototype.equal=function(t){return e.equal(this,t)},e.prototype.clone=function(){return new e(this.elements)},e.prototype.toString=function(){return"("+this.elements.slice(0,12).map(function(e){return e.toFixed(3)})+")"},e.prototype.toSymetryCode=function(){function e(e){return(Math.round(1e3*e)/1e3).toString()}function t(e){return Math.abs(e-1)<.001}function y(y,x,z,n){var i=[];return 0!==y&&(t(Math.abs(y))?i.push(y>0?"x":"-x"):i.push(e(y)+"x")),0!==x&&(t(Math.abs(x))?i.push(x>0?"y":"-y"):i.push(e(x)+"y")),0!==z&&(t(Math.abs(z))?i.push(z>0?"z":"-z"):i.push(e(z)+"z")),0!==n&&i.push(e(n)),i.reduce(function(e,t){return t&&"-"===t.charAt(0)?e+t:""===e?t:e+"+"+t},"")}return y(this.elements[0],this.elements[1],this.elements[2],this.elements[3])+","+y(this.elements[4],this.elements[5],this.elements[6],this.elements[7])+","+y(this.elements[8],this.elements[9],this.elements[10],this.elements[11])},e}();t.Matrix3x4=n},function(e,t,y){"use strict";Object.defineProperty(t,"__esModule",{value:!0});var x=y(1),z=y(0),n=function(){function e(e){this.elements=e&&9===e.length?e.slice(0):[1,0,0,0,1,0,0,0,1]}return e.equal=function(e,t){return Math.abs(e.elements[0]-t.elements[0])<x.EPSILON&&Math.abs(e.elements[1]-t.elements[1])<x.EPSILON&&Math.abs(e.elements[2]-t.elements[2])<x.EPSILON&&Math.abs(e.elements[3]-t.elements[3])<x.EPSILON&&Math.abs(e.elements[4]-t.elements[4])<x.EPSILON&&Math.abs(e.elements[5]-t.elements[5])<x.EPSILON&&Math.abs(e.elements[6]-t.elements[6])<x.EPSILON&&Math.abs(e.elements[7]-t.elements[7])<x.EPSILON&&Math.abs(e.elements[8]-t.elements[8])<x.EPSILON},e.inverse=function(t){var y=t.determinant();if(0===y)throw new Error("Matrix not invertable");return new e([(t.get(1,1)*t.get(2,2)-t.get(1,2)*t.get(2,1))/y,(-t.get(0,1)*t.get(2,2)+t.get(0,2)*t.get(2,1))/y,(t.get(0,1)*t.get(1,2)-t.get(0,2)*t.get(1,1))/y,(-t.get(1,0)*t.get(2,2)+t.get(1,2)*t.get(2,0))/y,(t.get(0,0)*t.get(2,2)-t.get(0,2)*t.get(2,0))/y,(-t.get(0,0)*t.get(1,2)+t.get(0,2)*t.get(1,0))/y,(t.get(1,0)*t.get(2,1)-t.get(1,1)*t.get(2,0))/y,(-t.get(0,0)*t.get(2,1)+t.get(0,1)*t.get(2,0))/y,(t.get(0,0)*t.get(1,1)-t.get(0,1)*t.get(1,0))/y])},e.prototype.set=function(e,t,y){if(e>3||e<0||t>3||t<0)throw new Error("Wrong coefficients");this.elements[3*e+t]=y},e.prototype.get=function(e,t){if(e>3||e<0||t>3||t<0)throw new Error("Wrong coefficients");return this.elements[3*e+t]},e.prototype.scale=function(t){return new e([this.elements[0]*t,this.elements[1]*t,this.elements[2]*t,this.elements[3]*t,this.elements[4]*t,this.elements[5]*t,this.elements[6]*t,this.elements[7]*t,this.elements[8]*t])},e.prototype.project=function(e){return new z.Vec3(this.elements[0]*e.x+this.elements[1]*e.y+this.elements[2]*e.z,this.elements[3]*e.x+this.elements[4]*e.y+this.elements[5]*e.z,this.elements[6]*e.x+this.elements[7]*e.y+this.elements[8]*e.z)},e.prototype.multiply=function(t){return new e([this.elements[0]*t.elements[0]+this.elements[3]*t.elements[1]+this.elements[6]*t.elements[2],this.elements[1]*t.elements[0]+this.elements[4]*t.elements[1]+this.elements[7]*t.elements[2],this.elements[2]*t.elements[0]+this.elements[5]*t.elements[1]+this.elements[8]*t.elements[2],this.elements[0]*t.elements[3]+this.elements[3]*t.elements[4]+this.elements[6]*t.elements[5],this.elements[1]*t.elements[3]+this.elements[4]*t.elements[4]+this.elements[7]*t.elements[5],this.elements[2]*t.elements[3]+this.elements[5]*t.elements[4]+this.elements[8]*t.elements[5],this.elements[0]*t.elements[6]+this.elements[3]*t.elements[7]+this.elements[6]*t.elements[8],this.elements[1]*t.elements[6]+this.elements[4]*t.elements[7]+this.elements[7]*t.elements[8],this.elements[2]*t.elements[6]+this.elements[5]*t.elements[7]+this.elements[8]*t.elements[8]])},e.prototype.determinant=function(){var e=this.get(0,0)*(this.get(1,1)*this.get(2,2)-this.get(2,1)*this.get(1,2));return e-=this.get(1,0)*(this.get(0,1)*this.get(2,2)-this.get(2,1)*this.get(0,2)),e+=this.get(2,0)*(this.get(0,1)*this.get(1,2)-this.get(1,1)*this.get(0,2))},e.prototype.clone=function(){return new e(this.elements.slice(0))},e.prototype.equal=function(t){return e.equal(this,t)},e.prototype.toString=function(){return"("+[this.elements[0].toFixed(3),this.elements[1].toFixed(3),this.elements[2].toFixed(3),this.elements[3].toFixed(3),this.elements[4].toFixed(3),this.elements[5].toFixed(3),this.elements[6].toFixed(3),this.elements[7].toFixed(3),this.elements[8].toFixed(3)].join(",")+")"},e}();t.Matrix3x3=n},function(e,t,y){"use strict";function x(e){for(var y in e)t.hasOwnProperty(y)||(t[y]=e[y])}Object.defineProperty(t,"__esModule",{value:!0}),x(y(5)),x(y(4)),x(y(3)),x(y(0))}])})},function(e,t,y){"use strict";Object.defineProperty(t,"__esModule",{value:!0});var x=y(0),z=function(){function e(e,t,y,x,z,n,i){this.a=e,this.b=t,this.c=y,this.alpha=x,this.beta=z,this.gamma=n,this.spaceGroup=i,this.init()}return e.getMatrixFromSymetry=function(e){function t(e){for(var t=[0,0,0,0],x=e.split("+"),z=0,n=x;z<n.length;z++){var i=n[z],o=y(i);t[0]=t[0]+o[0],t[1]=t[1]+o[1],t[2]=t[2]+o[2],t[3]=t[3]+o[3]}return t}function y(e){for(var t=[0,0,0,0],y=e.split("-"),x=[0,0,0,0],n=0;n<y.length;n++)if(0!==n||""!==y[n]){var i=-1;0===n&&(i=1),x=z(y[n]),t[0]=t[0]+x[0]*i,t[1]=t[1]+x[1]*i,t[2]=t[2]+x[2]*i,t[3]=t[3]+x[3]*i}return t}function z(e){var t=[0,0,0,0];return e.indexOf("x")>=0?t[0]=i(e,"x"):e.indexOf("y")>=0?t[1]=i(e,"y"):e.indexOf("z")>=0?t[2]=i(e,"z"):t[3]=n(e),t}function n(e){var t;if(e.indexOf("/")>=0){var y=e.split("/");t=parseFloat(y[0])/parseFloat(y[1])}else{var x=e.replace(".",",");t=parseFloat(x)}return t}function i(e,t){var y=0;if(e.indexOf(t)>=0)if(e.indexOf("*")>=0){var x=e.split("*");if(y=n(x[0]),x[1]!==t)throw new Error("Incorect formula")}else{if(t===e)return 1;y=n(e.replace(t,""))}return y}var o=function(e,t,y){return e.replace(new RegExp(t.replace(/[-\/\\^$*+?.()|[\]{}]/g,"\\$&"),"g"),y)}(e.toLowerCase()," ",""),s=o.split(",");if(3!==s.length)throw new Error("can not parse symetry code : "+e);for(var r=t(s[0]),a=t(s[1]),h=t(s[2]),c=0;c<4;c++){var u="number"!=typeof r[c]||!isFinite(r[c]);if(u=u||"number"!=typeof a[c]||!isFinite(a[c]),u=u||"number"!=typeof h[c]||!isFinite(h[c]))throw new Error("can not parse symetry code : "+e)}return new x.Matrix3x4([r[0],r[1],r[2],r[3],a[0],a[1],a[2],a[3],h[0],h[1],h[2],h[3]])},e.prototype.fractToOrth=function(e){return this.mOrthMatrix.project(e)},e.prototype.orthToFract=function(e){return this.mOrthMatrixInvert.project(e)},e.prototype.transactionsFromOrthBox=function(e,t){for(var y=new x.Vec3(Math.min(e.x,t.x),Math.min(e.y,t.y),Math.min(e.z,t.z)),z=new x.Vec3(Math.max(e.x,t.x),Math.max(e.y,t.y),Math.max(e.z,t.z)),n=new x.Vec3(y.x,y.y,y.z),i=new x.Vec3(z.x,y.y,y.z),o=new x.Vec3(y.x,z.y,y.z),s=new x.Vec3(y.x,y.y,z.z),r=new x.Vec3(z.x,z.y,y.z),a=new x.Vec3(z.x,y.y,z.z),h=new x.Vec3(y.x,z.y,z.z),c=new x.Vec3(z.x,z.y,z.z),u=this.orthToFract(n),l=this.orthToFract(i),d=this.orthToFract(o),f=this.orthToFract(s),m=this.orthToFract(r),p=this.orthToFract(a),g=this.orthToFract(h),v=this.orthToFract(c),b=Math.floor(Math.min(u.x,l.x,d.x,f.x,m.x,p.x,g.x,v.x)),P=Math.floor(Math.min(u.y,l.y,d.y,f.y,m.y,p.y,g.y,v.y)),w=Math.floor(Math.min(u.z,l.z,d.z,f.z,m.z,p.z,g.z,v.z)),C=Math.ceil(Math.max(u.x,l.x,d.x,f.x,m.x,p.x,g.x,v.x)),M=Math.ceil(Math.max(u.y,l.y,d.y,f.y,m.y,p.y,g.y,v.y)),A=Math.ceil(Math.max(u.z,l.z,d.z,f.z,m.z,p.z,g.z,v.z)),I=[],T=b;T<C;T++)for(var E=P;E<M;E++)for(var S=w;S<A;S++)I.push(new x.Vec3(T,E,S));return I},e.prototype.init=function(){var t=.017453292519943295*this.alpha,y=.017453292519943295*this.beta,z=.017453292519943295*this.gamma,n=Math.sqrt(1-Math.cos(t)*Math.cos(t)-Math.cos(y)*Math.cos(y)-Math.cos(z)*Math.cos(z)+2*Math.cos(t)*Math.cos(y)*Math.cos(z)),i=(Math.sin(t),this.a,Math.sin(y),this.b,Math.sin(z)/this.c/n),o=Math.acos((Math.cos(y)*Math.cos(z)-Math.cos(t))/Math.sin(y)/Math.sin(z));Math.acos((Math.cos(t)*Math.cos(z)-Math.cos(y))/Math.sin(t)/Math.sin(z)),Math.acos((Math.cos(t)*Math.cos(y)-Math.cos(z))/Math.sin(t)/Math.sin(y));this.mOrthMatrix=new x.Matrix3x3,this.mOrthMatrix.set(0,0,this.a),this.mOrthMatrix.set(0,1,this.b*Math.cos(z)),this.mOrthMatrix.set(0,2,this.c*Math.cos(y)),this.mOrthMatrix.set(1,0,0),this.mOrthMatrix.set(1,1,this.b*Math.sin(z)),this.mOrthMatrix.set(1,2,-this.c*Math.sin(y)*Math.cos(o)),this.mOrthMatrix.set(2,0,0),this.mOrthMatrix.set(2,1,0),this.mOrthMatrix.set(2,2,1/i),this.mOrthMatrixInvert=x.Matrix3x3.inverse(this.mOrthMatrix),this.volume=n,this.symetryList=[];for(var s=0,r=this.spaceGroup.symetryList;s<r.length;s++){var a=r[s],h=e.getMatrixFromSymetry(a);this.symetryList.push(h)}},e}();t.UnitCell=z},function(e,t,y){"use strict";Object.defineProperty(t,"__esModule",{value:!0});var x=y(3),z=y(5),n=y(17),i=y(19),o=y(25),s=function(){function e(e){this.options={bgcolor:e.bgcolor||"#2b303b",showLabels:!1,showMarkers:!0,showUnitCell:!1},this.initDone=!1,this.subscriptions=[],this.molecule=new z.Molecule3D}return e.prototype.append=function(e){var t=this;if(this.View||this.initDone)throw new Error("append or init were alredy done");this.View=$('<div class="jcmolview"><canvas></canvas></div>'),this.View.css({"background-color":this.options.bgcolor,dispaly:"block",height:"100%",position:"absolute",width:"100%"}),this.View.find("canvas").css({dispaly:"block"}),this.View.appendTo(e),this.canvasElement=this.View.find("canvas").get(0),this.context=this.canvasElement.getContext("2d"),this.painer=new n.Painter(this.context,this.options),this.camera=new x.Camera({element:this.canvasElement,onClick:function(e,y){if(t.options.showMarkers){var x=t.painer.uprojectToMarker({camera:t.camera,molecule:t.molecule,x:e,y:y});x&&(t.molecule.extendByMarker(x),t.redraw())}},onRedraw:function(){t.redraw()}}),this.contextMenu=new i.ContextMenu([new o.ContextMenuItem({command:function(){t.center()},title:"Center Molecule",type:"item"}),new o.ContextMenuItem({title:"----",type:"delimer"}),new o.ContextMenuItem({command:function(){t.options.showMarkers=!t.options.showMarkers,t.redraw()},isChecked:function(){return t.options.showMarkers},title:"Show Markers",type:"checkbox"}),new o.ContextMenuItem({command:function(){t.options.showUnitCell=!t.options.showUnitCell,t.redraw()},isChecked:function(){return t.options.showUnitCell},title:"Show Unit Cell",type:"checkbox"}),new o.ContextMenuItem({command:function(){t.options.showLabels=!t.options.showLabels,t.redraw()},isChecked:function(){return t.options.showLabels},title:"Show 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- * Date: 2020-05-04T22:49Z
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