//
// ChemDoodle Web Components 3.5.0
//
// http://web.chemdoodle.com
//
// Copyright 2009 iChemLabs, LLC.  All rights reserved.
//
// This program is free software: you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// As a special exception to the GPL, any HTML file which merely makes
// function calls to this code, and for that purpose includes it by
// reference, shall be deemed a separate work for copyright law purposes.
// If you modify this code, you may extend this exception to your version
// of the code, but you are not obligated to do so. If you do not wish to
// do so, delete this exception statement from your version.
//
// As an additional exception to the GPL, you may distribute this
// packed form of the code without the copy of the GPL license normally
// required, provided you include this license notice and a URL through
// which recipients can access the corresponding unpacked source code.
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU General Public License for more details.
//
// Please contact iChemLabs <http://www.ichemlabs.com/contact> for
// alternate licensing options.
//
String.prototype.startsWith=function(a){return this.match("^"+a)==a};vec3.angleFrom=function(a,b){var c=vec3.length(a),d=vec3.length(b);c=vec3.dot(a,b)/c/d;return Math.acos(c)};
function Queue(){var a=[],b=0;this.getSize=function(){return a.length-b};this.isEmpty=function(){return a.length==0};this.enqueue=function(c){a.push(c)};this.dequeue=function(){var c=undefined;if(a.length){c=a[b];if(++b*2>=a.length){a=a.slice(b);b=0}}return c};this.getOldestElement=function(){var c=undefined;if(a.length)c=a[b];return c}}
var default_backgroundColor="#FFFFFF",default_scale=1,default_rotateAngle=0,default_bondLength_2D=20,default_angstromsPerBondLength=1.25,default_lightDirection_3D=[-0.1,-0.1,-1],default_lightDiffuseColor_3D="#FFFFFF",default_lightSpecularColor_3D="#FFFFFF",default_projectionVerticalFieldOfView_3D=45,default_projectionWidthHeightRatio_3D=1,default_projectionFrontCulling_3D=0.1,default_projectionBackCulling_3D=1E4,default_atoms_display=true,default_atoms_color="#000000",default_atoms_font_size_2D=12,
default_atoms_font_families_2D=["Helvetica","Arial","Dialog"],default_atoms_circles_2D=false,default_atoms_circleDiameter_2D=10,default_atoms_circleBorderWidth_2D=1,default_atoms_useJMOLColors=false,default_atoms_resolution_3D=60,default_atoms_sphereDiameter_3D=0.8,default_atoms_useVDWDiameters_3D=false,default_atoms_materialAmbientColor_3D="#000000",default_atoms_materialSpecularColor_3D="#555555",default_atoms_materialShininess_3D=32,default_atoms_implicitHydrogens_2D=true,default_atoms_displayTerminalCarbonLabels_2D=
false,default_atoms_showHiddenCarbons_2D=true,default_bonds_display=true,default_bonds_color="#000000",default_bonds_width_2D=1,default_bonds_saturationWidth_2D=0.2,default_bonds_ends_2D="round",default_bonds_useJMOLColors=false,default_bonds_saturationAngle_2D=Math.PI/3,default_bonds_symmetrical_2D=false,default_bonds_clearOverlaps_2D=false,default_bonds_overlapClearWidth_2D=0.5,default_bonds_atomLabelBuffer_2D=0.25,default_bonds_wedgeThickness_2D=0.22,default_bonds_hashWidth_2D=1,default_bonds_hashSpacing_2D=
2.5,default_bonds_resolution_3D=60,default_bonds_cylinderDiameter_3D=0.3,default_bonds_materialAmbientColor_3D="#222222",default_bonds_materialSpecularColor_3D="#555555",default_bonds_materialShininess_3D=32,default_plots_color="#000000",default_plots_width=1,default_plots_showIntegration=false,default_plots_integrationColor="#c10000",default_plots_integrationLineWidth=1,default_plots_showGrid=false,default_plots_gridColor="gray",default_plots_gridLineWidth=0.5,default_plots_showYAxis=true,default_plots_flipXAxis=
false,default_text_font_size=12,default_text_font_families=["Helvetica","Arial","Dialog"],default_text_color="#000000";
function VisualSpecifications(){this.backgroundColor=default_backgroundColor;this.scale=default_scale;this.rotateAngle=default_rotateAngle;this.bondLength=default_bondLength_2D;this.angstromsPerBondLength=default_angstromsPerBondLength;this.lightDirection_3D=default_lightDirection_3D;this.lightDiffuseColor_3D=default_lightDiffuseColor_3D;this.lightSpecularColor_3D=default_lightSpecularColor_3D;this.projectionVerticalFieldOfView_3D=default_projectionVerticalFieldOfView_3D;this.projectionWidthHeightRatio_3D=
default_projectionWidthHeightRatio_3D;this.projectionFrontCulling_3D=default_projectionFrontCulling_3D;this.projectionBackCulling_3D=default_projectionBackCulling_3D;this.atoms_display=default_atoms_display;this.atoms_color=default_atoms_color;this.atoms_font_size_2D=default_atoms_font_size_2D;this.atoms_font_families_2D=[];for(var a=0,b=default_atoms_font_families_2D.length;a<b;a++)this.atoms_font_families_2D[a]=default_atoms_font_families_2D[a];this.atoms_circles_2D=default_atoms_circles_2D;this.atoms_circleDiameter_2D=
default_atoms_circleDiameter_2D;this.atoms_circleBorderWidth_2D=default_atoms_circleBorderWidth_2D;this.atoms_useJMOLColors=default_atoms_useJMOLColors;this.atoms_resolution_3D=default_atoms_resolution_3D;this.atoms_sphereDiameter_3D=default_atoms_sphereDiameter_3D;this.atoms_useVDWDiameters_3D=default_atoms_useVDWDiameters_3D;this.atoms_materialAmbientColor_3D=default_atoms_materialAmbientColor_3D;this.atoms_materialSpecularColor_3D=default_atoms_materialSpecularColor_3D;this.atoms_materialShininess_3D=
default_atoms_materialShininess_3D;this.atoms_implicitHydrogens_2D=default_atoms_implicitHydrogens_2D;this.atoms_displayTerminalCarbonLabels_2D=default_atoms_displayTerminalCarbonLabels_2D;this.atoms_showHiddenCarbons_2D=default_atoms_showHiddenCarbons_2D;this.bonds_display=default_bonds_display;this.bonds_color=default_bonds_color;this.bonds_width_2D=default_bonds_width_2D;this.bonds_saturationWidth_2D=default_bonds_saturationWidth_2D;this.bonds_ends_2D=default_bonds_ends_2D;this.bonds_useJMOLColors=
default_bonds_useJMOLColors;this.bonds_saturationAngle_2D=default_bonds_saturationAngle_2D;this.bonds_symmetrical_2D=default_bonds_symmetrical_2D;this.bonds_clearOverlaps_2D=default_bonds_clearOverlaps_2D;this.bonds_overlapClearWidth_2D=default_bonds_overlapClearWidth_2D;this.bonds_atomLabelBuffer_2D=default_bonds_atomLabelBuffer_2D;this.bonds_wedgeThickness_2D=default_bonds_wedgeThickness_2D;this.bonds_hashWidth_2D=default_bonds_hashWidth_2D;this.bonds_hashSpacing_2D=default_bonds_hashSpacing_2D;
this.bonds_resolution_3D=default_bonds_resolution_3D;this.bonds_cylinderDiameter_3D=default_bonds_cylinderDiameter_3D;this.bonds_materialAmbientColor_3D=default_bonds_materialAmbientColor_3D;this.bonds_materialSpecularColor_3D=default_bonds_materialSpecularColor_3D;this.bonds_materialShininess_3D=default_bonds_materialShininess_3D;this.plots_color=default_plots_color;this.plots_width=default_plots_width;this.plots_showIntegration=default_plots_showIntegration;this.plots_integrationColor=default_plots_integrationColor;
this.plots_integrationLineWidth=default_plots_integrationLineWidth;this.plots_showGrid=default_plots_showGrid;this.plots_gridColor=default_plots_gridColor;this.plots_gridLineWidth=default_plots_gridLineWidth;this.plots_showYAxis=default_plots_showYAxis;this.plots_flipXAxis=default_plots_flipXAxis;this.text_font_size=default_text_font_size;this.text_font_families=[];a=0;for(b=default_text_font_families.length;a<b;a++)this.text_font_families[a]=default_text_font_families[a];this.text_color=default_text_color}
VisualSpecifications.prototype.set3DRepresentation=function(a){this.bonds_color="#777777";if(a=="Ball and Stick"){this.bonds_display=this.atoms_display=true;this.atoms_useVDWDiameters_3D=false;this.bonds_useJMOLColors=this.atoms_useJMOLColors=true;this.bonds_cylinderDiameter_3D=0.3;this.atoms_sphereDiameter_3D=1}else if(a=="van der Waals Spheres"){this.atoms_display=true;this.bonds_display=false;this.bonds_useJMOLColors=this.atoms_useJMOLColors=this.atoms_useVDWDiameters_3D=true}else if(a=="Stick"){this.bonds_display=
this.atoms_display=true;this.atoms_useVDWDiameters_3D=false;this.bonds_useJMOLColors=this.atoms_useJMOLColors=true;this.bonds_cylinderDiameter_3D=this.atoms_sphereDiameter_3D=0.8;this.bonds_materialAmbientColor_3D=this.atoms_materialAmbientColor_3D;this.bonds_materialSpecularColor_3D=this.atoms_materialSpecularColor_3D;this.bonds_materialShininess_3D=this.atoms_materialShininess_3D}else if(a=="Wireframe"){this.bonds_display=this.atoms_display=true;this.atoms_useVDWDiameters_3D=false;this.bonds_useJMOLColors=
this.atoms_useJMOLColors=true;this.bonds_cylinderDiameter_3D=0.05;this.atoms_sphereDiameter_3D=0.15}else alert('"'+a+'" is not recognized. Use one of the following strings:\n\n1. Ball and Stick\n2. van der Waals Spheres\n3. Stick\n4. Wireframe\n')};VisualSpecifications.prototype.getFontString=function(a,b){for(var c=[a+"px "],d=0,e=b.length;d<e;d++)c.push((d!=0?",":"")+b[d]);return c.join("")};
jQuery(document).ready(function(){$(document).mousemove(function(a){if(CANVAS_DRAGGING!=null)if(CANVAS_DRAGGING.drag){CANVAS_DRAGGING.prehandleEvent(a);CANVAS_DRAGGING.drag(a)}});$(document).mouseup(function(a){if(CANVAS_DRAGGING!=null){if(CANVAS_DRAGGING.mouseup){CANVAS_DRAGGING.prehandleEvent(a);CANVAS_DRAGGING.mouseup(a)}CANVAS_DRAGGING=null}});$(document).keydown(function(a){SHIFT=a.shiftKey;ALT=a.altKey;var b=CANVAS_OVER;if(CANVAS_DRAGGING!=null)b=CANVAS_DRAGGING;if(b!=null)if(b.keydown){b.prehandleEvent(a);
b.keydown(a)}});$(document).keypress(function(a){var b=CANVAS_OVER;if(CANVAS_DRAGGING!=null)b=CANVAS_DRAGGING;if(b!=null)if(b.keypress){b.prehandleEvent(a);b.keypress(a)}});$(document).keyup(function(a){SHIFT=a.shiftKey;ALT=a.altKey;var b=CANVAS_OVER;if(CANVAS_DRAGGING!=null)b=CANVAS_DRAGGING;if(b!=null)if(b.keyup){b.prehandleEvent(a);b.keyup(a)}})});var CANVAS_DRAGGING=null,CANVAS_OVER=null,ALT=false,SHIFT=false;
function Canvas(){this.image=this.emptyMessage=this.molecule=null;this.inGesture=false;return true}
Canvas.prototype.repaint=function(){var a=document.getElementById(this.id);if(a.getContext){a=a.getContext("2d");if(this.image==null){if(this.specs.backgroundColor!=null){a.fillStyle=this.specs.backgroundColor;a.fillRect(0,0,this.width,this.height)}}else a.drawImage(this.image,0,0);if(this.molecule!=null&&this.molecule.atoms.length>0){a.save();a.translate(this.width/2,this.height/2);a.rotate(this.specs.rotateAngle);a.scale(this.specs.scale,this.specs.scale);a.translate(-this.width/2,-this.height/
2);this.molecule.draw(a,this.specs);a.restore()}else if(this.emptyMessage!=null){a.fillStyle="#737683";a.textAlign="center";a.textBaseline="middle";a.font="18px Helvetica, Verdana, Arial, Sans-serif";a.fillText(this.emptyMessage,this.width/2,this.height/2)}this.drawChildExtras&&this.drawChildExtras(a)}};Canvas.prototype.setBackgroundImage=function(a){this.image=new Image;var b=this;this.image.onload=function(){b.repaint()};this.image.src=a};
Canvas.prototype.loadMolecule=function(a){this.molecule=a;this.center();this.molecule.check();this.afterLoadMolecule&&this.afterLoadMolecule();this.repaint()};
Canvas.prototype.center=function(){document.getElementById(this.id);var a=this.molecule.getCenter3D(),b=new Atom("C",this.width/2,this.height/2,0);b.sub3D(a);a=0;for(var c=this.molecule.atoms.length;a<c;a++)this.molecule.atoms[a].add3D(b);b=this.molecule.getDimension();this.specs.scale=1;if(b.x>this.width||b.y>this.height)this.specs.scale=Math.min(this.width/b.x,this.height/b.y)*0.85};
Canvas.prototype.create=function(a,b,c){this.id=a;this.width=b;this.height=c;!supports_canvas_text()&&$.browser.msie&&$.browser.version>="6"?document.writeln('<div style="border: 1px solid black;" width="'+b+'" height="'+c+'">Please install <a href="http://code.google.com/chrome/chromeframe/">Google Chrome Frame</a>, then restart Internet Explorer.</div>'):document.writeln('<canvas class="ChemDoodleWebComponent" id="'+a+'" width="'+b+'" height="'+c+'"></canvas>');this.specs=new VisualSpecifications;
var d=this;$("#"+a).bind("touchstart",function(e){if(d.touchstart){d.prehandleMobileEvent(e);d.touchstart(e)}else if(d.mousedown){d.prehandleMobileEvent(e);d.mousedown(e)}});$("#"+a).bind("touchmove",function(e){if(!d.inGesture){ALT=e.originalEvent.changedTouches.length==2;if(d.touchmove){d.prehandleMobileEvent(e);d.touchmove(e)}else if(d.drag){d.prehandleMobileEvent(e);d.drag(e)}}});$("#"+a).bind("touchend",function(e){if(d.touchend){d.prehandleMobileEvent(e);d.touchend(e)}else if(d.mouseup){d.prehandleMobileEvent(e);
d.mouseup(e)}});$("#"+a).bind("gesturestart",function(e){d.inGesture=true;if(d.gesturestart){d.prehandleEvent(e);d.gesturestart(e)}});$("#"+a).bind("gesturechange",function(e){if(e.originalEvent.scale==1)d.inGesture=false;else if(d.gesturechange){d.prehandleEvent(e);d.gesturechange(e)}});$("#"+a).bind("gestureend",function(e){d.inGesture=false;if(d.gestureend){d.prehandleEvent(e);d.gestureend(e)}});$("#"+a).click(function(e){switch(e.which){case 1:if(d.click){d.prehandleEvent(e);d.click(e)}break;
case 2:if(d.middleclick){d.prehandleEvent(e);d.middleclick(e)}break;case 3:if(d.rightclick){d.prehandleEvent(e);d.rightclick(e)}break}});$("#"+a).dblclick(function(e){if(d.dblclick){d.prehandleEvent(e);d.dblclick(e)}});$("#"+a).mousedown(function(e){switch(e.which){case 1:CANVAS_DRAGGING=d;if(d.mousedown){d.prehandleEvent(e);d.mousedown(e)}break;case 2:if(d.middlemousedown){d.prehandleEvent(e);d.middlemousedown(e)}break;case 3:if(d.rightmousedown){d.prehandleEvent(e);d.rightmousedown(e)}break}});
$("#"+a).mousemove(function(e){if(CANVAS_DRAGGING==null&&d.mousemove){d.prehandleEvent(e);d.mousemove(e)}});$("#"+a).mouseout(function(e){CANVAS_OVER=null;if(d.mouseout){d.prehandleEvent(e);d.mouseout(e)}});$("#"+a).mouseover(function(e){CANVAS_OVER=d;if(d.mouseover){d.prehandleEvent(e);d.mouseover(e)}});$("#"+a).mouseup(function(e){switch(e.which){case 1:if(d.mouseup){d.prehandleEvent(e);d.mouseup(e)}break;case 2:if(d.middlemouseup){d.prehandleEvent(e);d.middlemouseup(e)}break;case 3:if(d.rightmouseup){d.prehandleEvent(e);
d.rightmouseup(e)}break}});$("#"+a).mousewheel(function(e,f){if(d.mousewheel){d.prehandleEvent(e);d.mousewheel(e,f)}});this.subCreate&&this.subCreate()};Canvas.prototype.getMolecule=function(){return this.molecule};Canvas.prototype.prehandleEvent=function(a){a.preventDefault();var b=$("#"+this.id).offset();a.p=new Point(a.pageX-b.left,a.pageY-b.top)};
Canvas.prototype.prehandleMobileEvent=function(a){a.pageX=a.originalEvent.changedTouches[0].pageX;a.pageY=a.originalEvent.changedTouches[0].pageY;a.preventDefault();var b=$("#"+this.id).offset();a.p=new Point(a.pageX-b.left+window.pageXOffset,a.pageY-b.top+window.pageYOffset)};function AnimatorCanvas(a,b,c){a&&this.create(a,b,c);this.handle=null;this.timeout=50;return true}AnimatorCanvas.prototype=new Canvas;
AnimatorCanvas.prototype.startAnimation=function(){this.stopAnimation();var a=this;if(this.nextFrame)this.handle=setInterval(function(){a.nextFrame();a.repaint()},this.timeout)};AnimatorCanvas.prototype.stopAnimation=function(){if(this.handle!=null){clearInterval(this.handle);this.handle=null}};AnimatorCanvas.prototype.isRunning=function(){return this.handle!=null};
function DoodleCanvas(a,b,c){a&&this.create(a,b,c);this.specs.atoms_useJMOLColors=true;this.specs.atoms_circleDiameter_2D=7;this.specs.atoms_circleBorderWidth_2D=0;this.isHelp=false;this.helpPos=new Point(this.width-20,20);this.tempAtom=null;a=new Molecule;a.atoms[0]=new Atom("C",0,0,0);this.loadMolecule(a);return true}DoodleCanvas.prototype=new Canvas;
DoodleCanvas.prototype.drawChildExtras=function(a){if(this.tempAtom!=null){a.strokeStyle="#00FF00";a.fillStyle="#00FF00";a.lineWidth=1.2;for(var b=0,c=this.molecule.atoms.length;b<c;b++)if(this.molecule.atoms[b].isSelected){a.beginPath();a.moveTo(this.molecule.atoms[b].x,this.molecule.atoms[b].y);a.lineTo(this.tempAtom.x,this.tempAtom.y);a.stroke();a.beginPath();a.arc(this.tempAtom.x,this.tempAtom.y,3,0,Math.PI*2,false);a.fill();if(this.tempAtom.isOverlap){a.strokeStyle="#C10000";a.lineWidth=1.2;
a.beginPath();a.arc(this.tempAtom.x,this.tempAtom.y,7,0,Math.PI*2,false);a.stroke()}}}b=a.createRadialGradient(this.width-20,20,10,this.width-20,20,2);b.addColorStop(0,"#00680F");b.addColorStop(1,"#FFFFFF");a.fillStyle=b;a.beginPath();a.arc(this.helpPos.x,this.helpPos.y,10,0,Math.PI*2,false);a.fill();if(this.isHelp){a.lineWidth=2;a.strokeStyle="black";a.stroke()}a.fillStyle=this.isHelp?"red":"black";a.textAlign="center";a.textBaseline="middle";a.font="14px sans-serif";a.fillText("?",this.helpPos.x,
this.helpPos.y)};
DoodleCanvas.prototype.drag=function(a){for(var b=false,c=0,d=this.molecule.atoms.length;c<d;c++)if(this.molecule.atoms[c].isSelected){b=true;if(a.p.distance(this.molecule.atoms[c])<7){d=this.molecule.atoms[c].x;var e=this.molecule.atoms[c].y,f=this.molecule.getAngles(this.molecule.atoms[c]);if(f.length==0){d+=this.specs.bondLength*Math.cos(-Math.PI/6);e+=this.specs.bondLength*Math.sin(-Math.PI/6)}else if(f.length==1){var h=0;h=null;for(var g=0,i=this.molecule.bonds.length;g<i;g++)if(this.molecule.bonds[g].contains(this.molecule.atoms[c]))h=this.molecule.bonds[g];
if(h.bondOrder>=3)h=f[0]+Math.PI;else{c=f[0]%Math.PI*2;h=isBetween(c,0,Math.PI/2)||isBetween(c,Math.PI,3*Math.PI/2)?f[0]+2*Math.PI/3:f[0]-2*Math.PI/3}d+=this.specs.bondLength*Math.cos(h);e-=this.specs.bondLength*Math.sin(h)}else{c=angleBetweenLargest(f);d+=this.specs.bondLength*Math.cos(c);e-=this.specs.bondLength*Math.sin(c)}this.tempAtom=new Atom("C",d,e,0)}else if(ALT&&SHIFT)this.tempAtom=new Atom("C",a.p.x,a.p.y,0);else{d=this.molecule.atoms[c].angle(a.p);e=this.molecule.atoms[c].distance(a.p);
if(!SHIFT)e=this.specs.bondLength;ALT||(d=Math.floor((d+Math.PI/12)/(Math.PI/6))*Math.PI/6);this.tempAtom=new Atom("C",this.molecule.atoms[c].x+e*Math.cos(d),this.molecule.atoms[c].y-e*Math.sin(d),0)}g=0;for(i=this.molecule.atoms.length;g<i;g++)if(this.molecule.atoms[g].distance(this.tempAtom)<5){this.tempAtom.x=this.molecule.atoms[g].x;this.tempAtom.y=this.molecule.atoms[g].y;this.tempAtom.isOverlap=true}break}if(!b){b=new Point(a.p.x,a.p.y);b.sub(this.lastPoint);c=0;for(d=this.molecule.atoms.length;c<
d;c++)this.molecule.atoms[c].add(b);c=0;for(d=this.molecule.rings.length;c<d;c++)this.molecule.rings[c].center=this.molecule.rings[c].getCenter()}this.lastPoint=a.p;this.repaint()};
DoodleCanvas.prototype.mousedown=function(a){this.lastPoint=a.p;if(this.isHelp){this.isHelp=false;this.repaint();window.open("http://web.chemdoodle.com/DoodlerTutorial.html")}else{for(var b=0,c=this.molecule.atoms.length;b<c;b++)if(this.molecule.atoms[b].isHover){this.molecule.atoms[b].isHover=false;this.molecule.atoms[b].isSelected=true;this.drag(a);return}b=0;for(c=this.molecule.bonds.length;b<c;b++)if(this.molecule.bonds[b].isHover){this.molecule.bonds[b].isHover=false;this.molecule.bonds[b].bondOrder+=
this.molecule.bonds[b].bondOrder%1+1;if(this.molecule.bonds[b].bondOrder>3)this.molecule.bonds[b].bondOrder=1;this.molecule.check();this.repaint();return}}};
DoodleCanvas.prototype.click=function(a){for(var b=0,c=this.molecule.atoms.length;b<c;b++){if(this.tempAtom!=null&&this.molecule.atoms[b].isSelected){if(this.tempAtom.isOverlap)for(var d=0,e=this.molecule.atoms.length;d<e;d++){if(this.molecule.atoms[d].distance(this.tempAtom)<5)this.tempAtom=this.molecule.atoms[d]}else this.molecule.atoms[this.molecule.atoms.length]=this.tempAtom;var f=false;d=0;for(e=this.molecule.bonds.length;d<e;d++)if(this.molecule.bonds[d].contains(this.molecule.atoms[b])&&this.molecule.bonds[d].contains(this.tempAtom)){f=
true;this.molecule.bonds[d].bondOrder+=this.molecule.bonds[d].bondOrder%1+1;if(this.molecule.bonds[d].bondOrder>3)this.molecule.bonds[d].bondOrder=1}f||(this.molecule.bonds[this.molecule.bonds.length]=new Bond(this.molecule.atoms[b],this.tempAtom,1));this.molecule.check()}this.molecule.atoms[b].isSelected=false}this.tempAtom=null;this.mousemove(a)};
DoodleCanvas.prototype.mousemove=function(a){if(this.tempAtom==null){for(var b=Infinity,c=null,d=0,e=this.molecule.atoms.length;d<e;d++){this.molecule.atoms[d].isHover=false;var f=a.p.distance(this.molecule.atoms[d]);if(f<this.specs.bondLength&&f<b){b=f;c=this.molecule.atoms[d]}}d=0;for(e=this.molecule.bonds.length;d<e;d++){this.molecule.bonds[d].isHover=false;f=a.p.distance(this.molecule.bonds[d].getCenter());if(f<this.specs.bondLength&&f<b){b=f;c=this.molecule.bonds[d]}}if(c!=null)c.isHover=true;
this.isHelp=false;if(a.p.distance(this.helpPos)<10)this.isHelp=true;this.repaint()}};DoodleCanvas.prototype.keyup=function(a){if(CANVAS_DRAGGING==this)if(this.lastPoint!=null){a.p=this.lastPoint;this.drag(a)}};
DoodleCanvas.prototype.keydown=function(a){if(CANVAS_DRAGGING==this){if(this.lastPoint!=null){a.p=this.lastPoint;this.drag(a)}}else if(a.keyCode>=37&&a.keyCode<=40){var b=0,c=0;switch(a.keyCode){case 37:b=-10;break;case 38:c=-10;break;case 39:b=10;break;case 40:c=10;break}for(var d=0,e=this.molecule.atoms.length;d<e;d++){this.molecule.atoms[d].x+=b;this.molecule.atoms[d].y+=c}d=0;for(e=this.molecule.rings.length;d<e;d++)this.molecule.rings[d].center=this.molecule.rings[d].getCenter();this.repaint()}else if(a.keyCode==
187||a.keyCode==189){d=0;for(e=this.molecule.atoms.length;d<e;d++)if(this.molecule.atoms[d].isHover){this.molecule.atoms[d].charge+=a.keyCode==187?1:-1;this.repaint();break}}else if(a.keyCode==8||a.keyCode==127){d=0;for(e=this.molecule.atoms.length;d<e;d++)if(this.molecule.atoms[d].isHover){a=0;for(b=this.molecule.atoms.length;a<b;a++)this.molecule.atoms[a].visited=false;c=[];e=[];this.molecule.atoms[d].visited=true;a=0;for(b=this.molecule.bonds.length;a<b;a++)if(this.molecule.bonds[a].contains(this.molecule.atoms[d])){var f=
[],h=[],g=new Queue;for(g.enqueue(this.molecule.bonds[a].getNeighbor(this.molecule.atoms[d]));!g.isEmpty();){var i=g.dequeue();if(!i.visited){i.visited=true;f[f.length]=i;for(var j=0,l=this.molecule.bonds.length;j<l;j++)if(this.molecule.bonds[j].contains(i)&&!this.molecule.bonds[j].getNeighbor(i).visited){g.enqueue(this.molecule.bonds[j].getNeighbor(i));h[h.length]=this.molecule.bonds[j]}}}c[c.length]=f;e[e.length]=h}f=d=-1;a=0;for(b=c.length;a<b;a++)if(c[a].length>d){f=a;d=c[a].length}if(f>-1){this.molecule.atoms=
c[f];this.molecule.bonds=e[f];this.molecule.check()}else{d=new Molecule;d.atoms[0]=new Atom("C",0,0,0);this.loadMolecule(d)}this.repaint();break}}else{d=0;for(e=this.molecule.atoms.length;d<e;d++)if(this.molecule.atoms[d].isHover){c=String.fromCharCode(a.keyCode);f=e=null;h=false;a=0;for(b=symbols.length;a<b;a++)if(this.molecule.atoms[d].label.charAt(0)==c)if(symbols[a]==this.molecule.atoms[d].label)h=true;else{if(symbols[a].charAt(0)==c)if(h&&f==null)f=symbols[a];else if(e==null)e=symbols[a]}else if(symbols[a].charAt(0)==
c){e=symbols[a];break}if(f!=null)this.molecule.atoms[d].label=f;else if(e!=null)this.molecule.atoms[d].label=e;this.molecule.check();this.repaint();break}}};
function FileCanvas(a,b,c,d){a&&this.create(a,b,c);form='<br><form name="FileForm" enctype="multipart/form-data" method="POST" action="'+d+'" target="HiddenFileFrame"><input type="file" name="f" /><input type="submit" name="submitbutton" value="Show File" /></form><iframe id="HFF-'+a+'" name="HiddenFileFrame" height="0" width="0" style="display:none;" onLoad="GetMolFromFrame(\'HFF-'+a+"', "+a+')"></iframe>';document.writeln(form);this.emptyMessage="Click below to load file";this.repaint();return true}
FileCanvas.prototype=new Canvas;function HyperlinkCanvas(a,b,c,d,e,f){a&&this.create(a,b,c);this.urlOrFunction=d;this.color=e?e:"blue";this.size=f?f:2;this.openInNewWindow=true;this.e=this.hoverImage=null;return true}HyperlinkCanvas.prototype=new Canvas;HyperlinkCanvas.prototype.drawChildExtras=function(a){if(this.e!=null)if(this.hoverImage==null){a.strokeStyle=this.color;a.lineWidth=this.size*2;a.strokeRect(0,0,this.width,this.height)}else a.drawImage(this.hoverImage,0,0)};
HyperlinkCanvas.prototype.setHoverImage=function(a){this.hoverImage=new Image;this.hoverImage.src=a};HyperlinkCanvas.prototype.click=function(){this.e=null;this.repaint();if(this.urlOrFunction instanceof Function)this.urlOrFunction();else if(this.openInNewWindow)window.open(this.urlOrFunction);else location.href=this.urlOrFunction};HyperlinkCanvas.prototype.mouseout=function(){this.e=null;this.repaint()};HyperlinkCanvas.prototype.mouseover=function(a){this.e=a;this.repaint()};
function MolGrabberCanvas(a,b,c,d){a&&this.create(a,b,c);form='<form name="MolGrabberForm" method="POST" action="'+d+'" target="HiddenMolGrabberFrame" onSubmit="ValidateMolecule(MolGrabberForm); return false;"><input type="hidden" name="dim" value="2" /><input type="text" name="q" value="" /><input type="submit" name="submitbutton" value="Show Molecule" /></form><iframe id="HMGF-'+a+'" name="HiddenMolGrabberFrame" height="0" width="0" style="display:none;" onLoad="GetMolFromFrame(\'HMGF-'+a+"', "+
a+')"></iframe>';document.writeln(form);this.emptyMessage="Enter search term below";this.repaint();return true}MolGrabberCanvas.prototype=new Canvas;MolGrabberCanvas.prototype.setSearchTerm=function(a){document.MolGrabberForm.q.value=a;document.MolGrabberForm.submit()};function RotatorCanvas(a,b,c,d){a&&this.create(a,b,c);this.rotate3D=d;this.zIncrement=this.yIncrement=this.xIncrement=a=Math.PI/360;return true}RotatorCanvas.prototype=new AnimatorCanvas;
RotatorCanvas.prototype.nextFrame=function(){if(this.molecule==null)this.stopAnimation();else if(this.rotate3D){var a=[];mat4.identity(a);mat4.rotate(a,this.xIncrement,[1,0,0]);mat4.rotate(a,this.yIncrement,[0,1,0]);mat4.rotate(a,this.zIncrement,[0,0,1]);for(var b=0,c=this.molecule.atoms.length;b<c;b++){var d=this.molecule.atoms[b],e=[d.x-this.width/2,d.y-this.height/2,d.z];mat4.multiplyVec3(a,e);d.x=e[0]+this.width/2;d.y=e[1]+this.height/2;d.z=e[2]}b=0;for(c=this.molecule.rings.length;b<c;b++)this.molecule.rings[b].center=
this.molecule.rings[b].getCenter();this.specs.atoms_display&&this.specs.atoms_circles_2D&&this.molecule.sortAtomsByZ();this.specs.bonds_display&&this.specs.bonds_clearOverlaps_2D&&this.molecule.sortBondsByZ()}else this.specs.rotateAngle+=this.zIncrement};RotatorCanvas.prototype.dblclick=function(){this.isRunning()?this.stopAnimation():this.startAnimation()};
function SlideshowCanvas(a,b,c){a&&this.create(a,b,c);this.molecules=[];this.curIndex=0;this.timeout=5E3;this.alpha=0;this.innerHandle=null;this.phase=0;return true}SlideshowCanvas.prototype=new AnimatorCanvas;
SlideshowCanvas.prototype.drawChildExtras=function(a){a.fillStyle="rgba("+parseInt(this.specs.backgroundColor.substring(1,3),16)+", "+parseInt(this.specs.backgroundColor.substring(3,5),16)+", "+parseInt(this.specs.backgroundColor.substring(5,7),16)+", "+this.alpha+")";a.fillRect(0,0,this.width,this.height)};
SlideshowCanvas.prototype.nextFrame=function(){if(this.molecules.length==0)this.stopAnimation();else{this.phase=0;var a=this,b=1;this.innerHandle=setInterval(function(){a.alpha=b/15;a.repaint();b==15&&a.breakInnerHandle();b++},33)}};
SlideshowCanvas.prototype.breakInnerHandle=function(){if(this.innerHandle!=null){clearInterval(this.innerHandle);this.innerHandle=null}if(this.phase==0){this.curIndex++;if(this.curIndex>this.molecules.length-1)this.curIndex=0;this.alpha=1;this.loadMolecule(this.molecules[this.curIndex]);this.phase=1;var a=this,b=1;this.innerHandle=setInterval(function(){a.alpha=(15-b)/15;a.repaint();b==15&&a.breakInnerHandle();b++},33)}else if(this.phase==1){this.alpha=0;this.repaint()}};
SlideshowCanvas.prototype.addMolecule=function(a){this.molecules.length==0&&this.loadMolecule(a);this.molecules[this.molecules.length]=a};function TransformCanvas(a,b,c,d){a&&this.create(a,b,c);this.lastPoint=null;this.rotate3D=d;this.rotationMultMod=1.3;this.lastPinchScale=1;return true}TransformCanvas.prototype=new Canvas;TransformCanvas.prototype.mousedown=function(a){this.lastPoint=a.p;this.lastPinchScale=1};TransformCanvas.prototype.rightmousedown=function(a){this.lastPoint=a.p};
TransformCanvas.prototype.drag=function(a){if(ALT){var b=new Point(a.p.x,a.p.y);b.sub(this.lastPoint);for(var c=0,d=this.molecule.atoms.length;c<d;c++)this.molecule.atoms[c].add(b);this.lastPoint=a.p}else if(this.rotate3D==true){b=Math.max(this.width/4,this.height/4);c=(a.p.x-this.lastPoint.x)/b*this.rotationMultMod;d=-(a.p.y-this.lastPoint.y)/b*this.rotationMultMod;b=[];mat4.identity(b);mat4.rotate(b,d,[1,0,0]);mat4.rotate(b,c,[0,1,0]);c=0;for(d=this.molecule.atoms.length;c<d;c++){var e=this.molecule.atoms[c],
f=[e.x-this.width/2,e.y-this.height/2,e.z];mat4.multiplyVec3(b,f);e.x=f[0]+this.width/2;e.y=f[1]+this.height/2;e.z=f[2]}c=0;for(d=this.molecule.rings.length;c<d;c++)this.molecule.rings[c].center=this.molecule.rings[c].getCenter();this.lastPoint=a.p;this.specs.atoms_display&&this.specs.atoms_circles_2D&&this.molecule.sortAtomsByZ();this.specs.bonds_display&&this.specs.bonds_clearOverlaps_2D&&this.molecule.sortBondsByZ()}else{b=new Point(this.width/2,this.height/2);c=b.angle(this.lastPoint);this.specs.rotateAngle-=
b.angle(a.p)-c;this.lastPoint=a.p}this.repaint()};TransformCanvas.prototype.mousewheel=function(a,b){this.specs.scale+=b/100;if(this.specs.scale<0.01)this.specs.scale=0.01;this.repaint()};TransformCanvas.prototype.gesturechange=function(a){this.specs.scale*=a.originalEvent.scale/this.lastPinchScale;if(this.specs.scale<0.01)this.specs.scale=0.01;this.lastPinchScale=a.originalEvent.scale;this.repaint()};function ViewerCanvas(a,b,c){a&&this.create(a,b,c);return true}ViewerCanvas.prototype=new Canvas;
function SpectrumCanvas(a,b,c){a&&this.create(a,b,c);this.spectrum=null;this.emptyMessage="No Spectrum Loaded or Recognized";return true}SpectrumCanvas.prototype=new Canvas;
SpectrumCanvas.prototype.repaint=function(){var a=document.getElementById(this.id);if(a.getContext){a=a.getContext("2d");if(this.image==null){if(this.specs.backgroundColor!=null){a.fillStyle=this.specs.backgroundColor;a.fillRect(0,0,this.width,this.height)}}else a.drawImage(this.image,0,0);if(this.spectrum!=null&&this.spectrum.data.length>0)this.spectrum.draw(a,this.specs,this.width,this.height);else if(this.emptyMessage!=null){a.fillStyle="#737683";a.textAlign="center";a.textBaseline="middle";a.font=
"18px Helvetica, Verdana, Arial, Sans-serif";a.fillText(this.emptyMessage,this.width/2,this.height/2)}this.drawChildExtras&&this.drawChildExtras(a)}};SpectrumCanvas.prototype.loadSpectrum=function(a){this.spectrum=a;this.repaint()};SpectrumCanvas.prototype.getSpectrum=function(){return this.spectrum};function ObserverCanvas(a,b,c){a&&this.create(a,b,c);return true}ObserverCanvas.prototype=new SpectrumCanvas;
function PerspectiveCanvas(a,b,c){a&&this.create(a,b,c);this.dragRange=null;this.lastPinchScale=1;return true}PerspectiveCanvas.prototype=new SpectrumCanvas;PerspectiveCanvas.prototype.mousedown=function(a){this.dragRange=new Point(a.p.x,a.p.x)};PerspectiveCanvas.prototype.mouseup=function(a){if(this.dragRange!=null&&this.dragRange.x!=this.dragRange.y){this.spectrum.zoom(this.dragRange.x,a.p.x,this.width);this.dragRange=null;this.repaint()}};
PerspectiveCanvas.prototype.drag=function(a){this.dragRange.y=a.p.x;this.repaint()};PerspectiveCanvas.prototype.drawChildExtras=function(a){if(this.dragRange!=null){var b=Math.min(this.dragRange.x,this.dragRange.y),c=Math.max(this.dragRange.x,this.dragRange.y);a.strokeStyle="gray";a.lineStyle=1;a.beginPath();a.moveTo(b,this.height/2);for(b=b;b<=c;b++)b%10<5?a.lineTo(b,Math.round(this.height/2)):a.moveTo(b,Math.round(this.height/2));a.stroke()}};
PerspectiveCanvas.prototype.mousewheel=function(a,b){this.specs.scale+=b/100;if(this.specs.scale<0.01)this.specs.scale=0.01;this.repaint()};PerspectiveCanvas.prototype.dblclick=function(){this.spectrum.setup();this.specs.scale=1;this.repaint()};PerspectiveCanvas.prototype.gesturechange=function(a){this.specs.scale*=a.originalEvent.scale/this.lastPinchScale;if(this.specs.scale<0.01)this.specs.scale=0.01;this.lastPinchScale=a.originalEvent.scale;this.repaint()};var NO_WEBGL_WARNING=false;
function Canvas3D(a,b,c){a&&this.create(a,b,c);this.rotationMatrix=mat4.identity([]);this.translationMatrix=mat4.identity([]);this.lastPoint=null;return true}Canvas3D.prototype=new Canvas;Canvas3D.prototype.afterLoadMolecule=function(){var a=this.molecule.getDimension();this.translationMatrix=mat4.translate(mat4.identity([]),[0,0,-Math.max(a.x,a.y)-10]);this.setupScene()};Canvas3D.prototype.setViewDistance=function(a){this.translationMatrix=mat4.translate(mat4.identity([]),[0,0,-a])};
Canvas3D.prototype.repaint=function(){this.gl.clear(this.gl.COLOR_BUFFER_BIT|this.gl.DEPTH_BUFFER_BIT);this.gl.modelViewMatrix=mat4.multiply(this.translationMatrix,this.rotationMatrix,[]);this.molecule!=null&&this.molecule.render(this.gl,this.specs)};Canvas3D.prototype.center=function(){document.getElementById(this.id);var a=this.molecule.getCenter3D(),b=new Atom("C",0,0,0);b.sub3D(a);a=0;for(var c=this.molecule.atoms.length;a<c;a++)this.molecule.atoms[a].add3D(b)};
Canvas3D.prototype.subCreate=function(){try{this.gl=document.getElementById(this.id).getContext("experimental-webgl");this.gl.viewport(0,0,this.width,this.height)}catch(a){}if(this.gl){this.gl.program=this.gl.createProgram();this.gl.shader=new Shader;this.gl.shader.init(this.gl);this.setupScene()}else NO_WEBGL_WARNING||alert("WebGL is not installed or enabled.")};
Canvas3D.prototype.setupScene=function(){this.gl.clearColor(parseInt(this.specs.backgroundColor.substring(1,3),16)/255,parseInt(this.specs.backgroundColor.substring(3,5),16)/255,parseInt(this.specs.backgroundColor.substring(5,7),16)/255,1);this.gl.clearDepth(1);this.gl.enable(this.gl.DEPTH_TEST);this.gl.depthFunc(this.gl.LEQUAL);this.gl.sphereBuffer=new Sphere;this.gl.sphereBuffer.generate(this.gl,1,this.specs.atoms_resolution_3D,this.specs.atoms_resolution_3D);this.gl.cylinderBuffer=new Cylinder;
this.gl.cylinderBuffer.generate(this.gl,1,1,this.specs.bonds_resolution_3D);this.gl.lighting=new Light(this.specs.lightDiffuseColor_3D,this.specs.lightSpecularColor_3D,this.specs.lightDirection_3D);this.gl.lighting.lightScene(this.gl);this.gl.material=new Material(this.specs.atoms_materialAmbientColor_3D,this.specs.atoms_color,this.specs.atoms_materialSpecularColor_3D,this.specs.atoms_materialShininess_3D);this.gl.material.setup(this.gl);this.gl.projectionMatrix=mat4.perspective(this.specs.projectionVerticalFieldOfView_3D,
this.specs.projectionWidthHeightRatio_3D,this.specs.projectionFrontCulling_3D,this.specs.projectionBackCulling_3D);this.gl.setMatrixUniforms=function(a,b){this.uniformMatrix4fv(this.getUniformLocation(this.program,"u_projection_matrix"),false,new Float32Array(a));this.uniformMatrix4fv(this.getUniformLocation(this.program,"u_model_view_matrix"),false,new Float32Array(b));var c=mat4.transpose(mat4.inverse(b,[]));this.uniformMatrix4fv(this.getUniformLocation(this.program,"u_normal_matrix"),false,new Float32Array(c))}};
Canvas3D.prototype.mousedown=function(a){this.lastPoint=a.p};Canvas3D.prototype.rightmousedown=function(a){this.lastPoint=a.p};
Canvas3D.prototype.drag=function(a){if(ALT){var b=new Point(a.p.x,a.p.y);b.sub(this.lastPoint);mat4.translate(this.translationMatrix,[b.x/20,-b.y/20,0])}else{var c=a.p.x-this.lastPoint.x;b=a.p.y-this.lastPoint.y;c=mat4.rotate(mat4.identity([]),c*Math.PI/180,[0,1,0]);mat4.rotate(c,b*Math.PI/180,[1,0,0]);this.rotationMatrix=mat4.multiply(c,this.rotationMatrix)}this.lastPoint=a.p;this.repaint()};Canvas3D.prototype.mousewheel=function(a,b){mat4.translate(this.translationMatrix,[0,0,b]);this.repaint()};
function MolGrabberCanvas3D(a,b,c,d){a&&this.create(a,b,c);form='<br><form name="MolGrabberForm3D" method="POST" action="'+d+'" target="HiddenMolGrabberFrame3D" onSubmit="ValidateMolecule(MolGrabberForm3D); return false;"><input type="hidden" name="dim" value="3" /><input type="text" name="q" value="" /><input type="submit" name="submitbutton" value="Show Molecule" /></form><iframe id="HMGF3D-'+a+'" name="HiddenMolGrabberFrame3D" height="0" width="0" style="display:none;" onLoad="Get3DMolFromFrame(\'HMGF3D-'+
a+"', "+a+')"></iframe>';document.writeln(form);return true}MolGrabberCanvas3D.prototype=new Canvas3D;MolGrabberCanvas3D.prototype.setSearchTerm=function(a){document.MolGrabberForm3D.q.value=a;document.MolGrabberForm3D.submit()};function RotatorCanvas3D(a,b,c){a&&this.create(a,b,c);this.handle=null;this.timeout=AnimatorCanvas.prototype.timeout;this.zIncrement=this.yIncrement=this.xIncrement=a=Math.PI/360;return true}RotatorCanvas3D.prototype=new Canvas3D;RotatorCanvas3D.prototype.startAnimation=AnimatorCanvas.prototype.startAnimation;
RotatorCanvas3D.prototype.stopAnimation=AnimatorCanvas.prototype.stopAnimation;RotatorCanvas3D.prototype.isRunning=AnimatorCanvas.prototype.isRunning;RotatorCanvas3D.prototype.dblclick=RotatorCanvas.prototype.dblclick;RotatorCanvas3D.prototype.mousedown=null;RotatorCanvas3D.prototype.rightmousedown=null;RotatorCanvas3D.prototype.drag=null;RotatorCanvas3D.prototype.mousewheel=null;
RotatorCanvas3D.prototype.nextFrame=function(){if(this.molecule==null)this.stopAnimation();else{var a=[];mat4.identity(a);mat4.rotate(a,this.xIncrement,[1,0,0]);mat4.rotate(a,this.yIncrement,[0,1,0]);mat4.rotate(a,this.zIncrement,[0,0,1]);mat4.multiply(this.rotationMatrix,a)}};function TransformCanvas3D(a,b,c){a&&this.create(a,b,c);return true}TransformCanvas3D.prototype=new Canvas3D;function ViewerCanvas3D(a,b,c){a&&this.create(a,b,c);return true}ViewerCanvas3D.prototype=new Canvas3D;
ViewerCanvas3D.prototype.mousedown=null;ViewerCanvas3D.prototype.rightmousedown=null;ViewerCanvas3D.prototype.drag=null;ViewerCanvas3D.prototype.mousewheel=null;function Layout(){return true}Layout.prototype.layout=function(){this.innerLayout&&this.innerLayout()};Layout.prototype.create=function(a){this.name=a;this.specs=new VisualSpecifications};
function SimpleReactionLayout(a){this.reactants=[];this.products=[];this.textBelow=this.textAbove=null;this.arrow="&rarr;";this.plus="+";this.create(a);return true}SimpleReactionLayout.prototype=new Layout;SimpleReactionLayout.prototype.addReactant=function(a){this.reactants[this.reactants.length]=a};SimpleReactionLayout.prototype.addProduct=function(a){this.products[this.products.length]=a};
SimpleReactionLayout.prototype.innerLayout=function(){document.writeln("<table><tr>");for(var a=0,b=this.reactants.length;a<b;a++){a>0&&document.writeln('<td><span style="font-size:25px;">'+this.plus+"</span></td>");document.writeln("<td>");var c=this.reactants[a].getDimension();c=new ViewerCanvas(this.name+"_reactant"+a,c.x+60,c.y+60);this.specs.backgroundColor==null&&$("#"+this.name+"_reactant"+a).css("border","0px");c.specs=this.specs;c.loadMolecule(this.reactants[a]);document.writeln("</td>")}document.writeln("<td>");
document.writeln("<table>");document.writeln("<tr><td>");this.textAbove!=null?document.writeln("<center>"+this.textAbove+"</center>"):document.writeln("&nbsp;");document.writeln("</td></tr>");document.writeln('<tr><td><center><span style="font-size:25px;">'+this.arrow+"</span></center></td></tr>");document.writeln("<tr><td>");this.textBelow!=null?document.writeln("<center>"+this.textBelow+"</center>"):document.writeln("&nbsp;");document.writeln("</td></tr>");document.writeln("</table>");document.writeln("</td>");
a=0;for(b=this.products.length;a<b;a++){a>0&&document.writeln('<td><span style="font-size:25px;">'+this.plus+"</td>");document.writeln("<td>");c=this.products[a].getDimension();c=new ViewerCanvas(this.name+"_product"+a,c.x+60,c.y+60);this.specs.backgroundColor==null&&$("#"+this.name+"_product"+a).css("border","0px");c.specs=this.specs;c.loadMolecule(this.products[a]);document.writeln("</td>")}document.writeln("</tr></table>")};var LEEWAY=1.1;
function getPointsPerAngstrom(){return default_bondLength_2D/default_angstromsPerBondLength}function deduceCovalentBonds(a,b){var c=getPointsPerAngstrom();if(b)c=b;for(var d=0,e=a.atoms.length;d<e;d++)for(var f=d+1;f<e;f++){var h=a.atoms[d],g=a.atoms[f];if(h.distance3D(g)<(ELEMENT[h.label].covalentRadius+ELEMENT[g.label].covalentRadius)*c*LEEWAY)a.bonds[a.bonds.length]=new Bond(h,g,1)}}
function removeHydrogens(a){for(var b=[],c=[],d=0,e=a.bonds.length;d<e;d++)if(a.bonds[d].a1.label!="H"&&a.bonds[d].a2.label!="H")c[c.length]=a.bonds[d];d=0;for(e=a.atoms.length;d<e;d++)if(a.atoms[d].label!="H")b[b.length]=a.atoms[d];a.atoms=b;a.bonds=c}
function copy(a){for(var b=0,c=a.atoms.length;b<c;b++)a.atoms[b].metaID=b;var d=new Molecule;b=0;for(c=a.atoms.length;b<c;b++)d.atoms[b]=new Atom(a.atoms[b].label,a.atoms[b].x,a.atoms[b].y,a.atoms[b].z);b=0;for(c=a.bonds.length;b<c;b++)d.bonds[b]=new Bond(d.atoms[a.bonds[b].a1.metaID],d.atoms[a.bonds[b].a2.metaID],a.bonds[b].bondOrder);return d}function Counter(){this.value=0;this.molecule=null;return true}
Counter.prototype.setMolecule=function(a){this.value=0;this.molecule=a;this.innerCalculate&&this.innerCalculate()};function FrerejacqueNumberCounter(a){this.setMolecule(a);return true}FrerejacqueNumberCounter.prototype=new Counter;FrerejacqueNumberCounter.prototype.innerCalculate=function(){this.value=this.molecule.bonds.length-this.molecule.atoms.length+(new NumberOfMoleculesCounter(this.molecule)).value};function NumberOfMoleculesCounter(a){this.setMolecule(a);return true}
NumberOfMoleculesCounter.prototype=new Counter;
NumberOfMoleculesCounter.prototype.innerCalculate=function(){for(var a=0,b=this.molecule.atoms.length;a<b;a++)this.molecule.atoms[a].visited=false;a=0;for(b=this.molecule.atoms.length;a<b;a++)if(!this.molecule.atoms[a].visited){this.value++;var c=new Queue;this.molecule.atoms[a].visited=true;for(c.enqueue(this.molecule.atoms[a]);!c.isEmpty();)for(var d=c.dequeue(),e=0,f=this.molecule.bonds.length;e<f;e++)if(this.molecule.bonds[e].contains(d)){var h=this.molecule.bonds[e].getNeighbor(d);if(!h.visited){h.visited=
true;c.enqueue(h)}}}};function RingFinder(){this.rings=this.bonds=this.atoms=null;return true}
RingFinder.prototype.reduce=function(a){for(var b=0,c=a.atoms.length;b<c;b++)a.atoms[b].visited=false;b=0;for(c=a.bonds.length;b<c;b++)a.bonds[b].visited=false;for(var d=true;d;){d=false;b=0;for(c=a.atoms.length;b<c;b++){for(var e=0,f=null,h=0,g=a.bonds.length;h<g;h++)if(a.bonds[h].contains(a.atoms[b])&&!a.bonds[h].visited){e++;if(e==2)break;f=a.bonds[h]}if(e==1){d=true;f.visited=true;a.atoms[b].visited=true}}}b=0;for(c=a.atoms.length;b<c;b++)a.atoms[b].visited||(this.atoms[this.atoms.length]=a.atoms[b]);
b=0;for(c=a.bonds.length;b<c;b++)a.bonds[b].visited||(this.bonds[this.bonds.length]=a.bonds[b]);if(this.bonds.length==0&&this.atoms.length!=0)this.atoms=[]};RingFinder.prototype.setMolecule=function(a){this.atoms=[];this.bonds=[];this.rings=[];this.reduce(a);this.atoms.length>2&&this.innerGetRings&&this.innerGetRings()};
RingFinder.prototype.fuse=function(){for(var a=0,b=this.rings.length;a<b;a++)for(var c=0,d=this.bonds.length;c<d;c++)if($.inArray(this.bonds[c].a1,this.rings[a].atoms)!=-1&&$.inArray(this.bonds[c].a2,this.rings[a].atoms)!=-1)this.rings[a].bonds[this.rings[a].bonds.length]=this.bonds[c]};function Finger(a,b){this.atoms=[];if(b)for(var c=0,d=b.atoms.length;c<d;c++)this.atoms[c]=b.atoms[c];this.atoms[this.atoms.length]=a;return true}
Finger.prototype.grow=function(a,b){for(var c=this.atoms[this.atoms.length-1],d=[],e=0,f=a.length;e<f;e++)if(a[e].contains(c)){var h=a[e].getNeighbor(c);if($.inArray(h,b)==-1)d[d.length]=h}c=[];e=0;for(f=d.length;e<f;e++)c[c.length]=new Finger(d[e],this);return c};
Finger.prototype.check=function(a,b,c){for(var d=0,e=b.atoms.length-1;d<e;d++)if($.inArray(b.atoms[d],this.atoms)!=-1)return null;var f=null;if(b.atoms[b.atoms.length-1]==this.atoms[this.atoms.length-1]){f=new Ring;f.atoms[0]=c;d=0;for(e=this.atoms.length;d<e;d++)f.atoms[f.atoms.length]=this.atoms[d];for(d=b.atoms.length-2;d>=0;d--)f.atoms[f.atoms.length]=b.atoms[d]}else{var h=[];d=0;for(e=a.length;d<e;d++)if(a[d].contains(b.atoms[b.atoms.length-1]))h[h.length]=a[d];d=0;for(e=h.length;d<e;d++)if((b.atoms.length==
1||!h[d].contains(b.atoms[b.atoms.length-2]))&&h[d].contains(this.atoms[this.atoms.length-1])){f=new Ring;f.atoms[0]=c;a=0;for(c=this.atoms.length;a<c;a++)f.atoms[f.atoms.length]=this.atoms[a];for(a=b.atoms.length-1;a>=0;a--)f.atoms[f.atoms.length]=b.atoms[a];break}}return f};var EULER_FACET_FINGER_BREAK=5;function EulerFacetRingFinder(a){this.setMolecule(a);return true}EulerFacetRingFinder.prototype=new RingFinder;
EulerFacetRingFinder.prototype.innerGetRings=function(){for(var a=0,b=this.atoms.length;a<b;a++){for(var c=[],d=0,e=this.bonds.length;d<e;d++)if(this.bonds[d].contains(this.atoms[a]))c[c.length]=this.bonds[d].getNeighbor(this.atoms[a]);d=0;for(e=c.length;d<e;d++)for(var f=d+1;f<c.length;f++){var h=[];h[0]=new Finger(c[d]);h[1]=new Finger(c[f]);var g=[];g[0]=this.atoms[a];for(var i=0,j=c.length;i<j;i++)if(i!=d&&i!=f)g[g.length]=c[i];var l=[];if(i=h[0].check(this.bonds,h[1],this.atoms[a]))l[0]=i;for(;l.length==
0&&h.length>0&&h[0].atoms.length<EULER_FACET_FINGER_BREAK;){var k=[];i=0;for(j=h.length;i<j;i++)for(var n=h[i].grow(this.bonds,g),o=0,m=n.length;o<m;o++)k[k.length]=n[o];h=k;i=0;for(j=h.length;i<j;i++)for(o=i+1;o<j;o++)if(m=h[i].check(this.bonds,h[o],this.atoms[a]))l[l.length]=m;if(l.length==0){k=[];i=0;for(j=g.length;i<j;i++){o=0;for(m=this.bonds.length;o<m;o++)if(this.bonds[o].contains(g[i])){c=this.bonds[o].getNeighbor(g[i]);if($.inArray(c,g)==-1&&$.inArray(c,k)==-1)k[k.length]=c}}i=0;for(j=k.length;i<
j;i++)g[g.length]=k[i]}}if(l.length>0){h=null;i=0;for(j=l.length;i<j;i++)if(!h||h.atoms.length>l[i].atoms.length)h=l[i];l=false;i=0;for(j=this.rings.length;i<j;i++){g=true;o=0;for(m=h.atoms.length;o<m;o++)if($.inArray(h.atoms[o],this.rings[i].atoms)==-1){g=false;break}if(g){l=true;break}}l||(this.rings[this.rings.length]=h)}}}this.fuse()};function Link(a){this.data=a;this.next=null;return true}Link.prototype.reverse=function(a){this.next!=null&&this.next.reverse(this);this.next=a};
Link.prototype.getDataArray=function(a){a[a.length]=this.data;this.next!=null&&this.next.getDataArray(a)};Link.prototype.count=function(){return this.next==null?1:1+this.next.count()};function PGraphEdge(a,b){if(a!=null){this.head=new Link(a);this.head.next=new Link(b)}return true}PGraphEdge.prototype.getLast=function(){for(var a=this.head;a.next!=null;)a=a.next;return a};
PGraphEdge.prototype.getCopy=function(){var a=new PGraphEdge,b=this.head,c=new Link(b.data);for(a.head=c;b.next!=null;){b=b.next;c.next=new Link(b.data);c=c.next}return a};PGraphEdge.prototype.merge=function(a){var b=this.getCopy(),c=this.head.data;if(a.head.data!=c&&a.getLast().data!=c)c=this.getLast().data;var d=a.getCopy();b.head.data==c&&b.reverse();a.head.data!=c&&d.reverse();d.head=d.head.next;b.getLast().next=d.head;return b};
PGraphEdge.prototype.connectsTo=function(a){return this.head.data==a||this.getLast().data==a};PGraphEdge.prototype.isCycle=function(){return this.head.data==this.getLast().data};PGraphEdge.prototype.size=function(){return this.head.count()};PGraphEdge.prototype.reverse=function(){var a=this.getLast();this.head.reverse(null);this.head=a};function indexOf(a,b){for(var c=0,d=a.length;c<d;c++)if(a[c]==b)return c;return-1}function HanserRingFinder(a){this.setMolecule(a);return true}
HanserRingFinder.prototype=new RingFinder;
HanserRingFinder.prototype.innerGetRings=function(){for(var a=[],b=[],c=0,d=this.bonds.length;c<d;c++)a[a.length]=new PGraphEdge(indexOf(this.atoms,this.bonds[c].a1),indexOf(this.atoms,this.bonds[c].a2));for(;a.length>0;){var e=[];c=0;for(d=this.atoms.length;c<d;c++)e[c]=0;c=0;for(d=a.length;c<d;c++){e[a[c].head.data]++;e[a[c].getLast().data]++}var f=-1,h=Infinity;c=0;for(d=e.length;c<d;c++)if(e[c]>0&&e[c]<h){h=e[c];f=c}e=[];h=[];c=0;for(d=a.length;c<d;c++)if(a[c].connectsTo(f))e[e.length]=a[c];else h[h.length]=
a[c];a=h;c=0;for(d=e.length;c<d;c++)for(f=c+1;f<d;f++){h=e[c].merge(e[f]);for(var g=false,i=h.head.next;!g&&i!=null;){for(var j=i.next;!g&&j!=null;){if(j.data==i.data)g=true;j=j.next}i=i.next}if(!g)if(h.isCycle())b[b.length]=h;else a[a.length]=h}}a=[];c=0;for(d=b.length;c<d;c++){a[c]=[];b[c].head.getDataArray(a[c])}c=0;for(d=a.length;c<d;c++){b=new Ring;f=0;for(e=a[c].length-1;f<e;f++)b.atoms[f]=this.atoms[a[c][f]];f=0;for(e=b.atoms.length-1;f<e;f++){h=0;for(g=this.bonds.length;h<g;h++)if(this.bonds[h].contains(b.atoms[f])&&
this.bonds[h].contains(b.atoms[f+1])){b.bonds[b.bonds.length]=this.bonds[h];break}}h=0;for(g=this.bonds.length;h<g;h++)if(this.bonds[h].contains(b.atoms[0])&&this.bonds[h].contains(b.atoms[b.atoms.length-1])){b.bonds[b.bonds.length]=this.bonds[h];break}this.rings[c]=b}};
function SSSRFinder(a){this.rings=[];if(a.atoms.length>0){var b=(new FrerejacqueNumberCounter(a)).value,c=(new EulerFacetRingFinder(a)).rings;c.sort(function(g,i){return g.atoms.length-i.atoms.length});for(var d=0,e=a.bonds.length;d<e;d++)a.bonds[d].visited=false;d=0;for(e=c.length;d<e;d++){a=false;for(var f=0,h=c[d].bonds.length;f<h;f++)if(!c[d].bonds[f].visited){a=true;break}if(a){f=0;for(h=c[d].bonds.length;f<h;f++)c[d].bonds[f].visited=true;this.rings[this.rings.length]=c[d]}if(this.rings.length==
b)break}}return true}function Element(a,b,c){this.symbol=a;this.name=b;this.atomicNumber=c;return true}var ELEMENT=[];ELEMENT.H=new Element("H","Hydrogen",1);ELEMENT.He=new Element("He","Helium",2);ELEMENT.Li=new Element("Li","Lithium",3);ELEMENT.Be=new Element("Be","Beryllium",4);ELEMENT.B=new Element("B","Boron",5);ELEMENT.C=new Element("C","Carbon",6);ELEMENT.N=new Element("N","Nitrogen",7);ELEMENT.O=new Element("O","Oxygen",8);ELEMENT.F=new Element("F","Fluorine",9);
ELEMENT.Ne=new Element("Ne","Neon",10);ELEMENT.Na=new Element("Na","Sodium",11);ELEMENT.Mg=new Element("Mg","Magnesium",12);ELEMENT.Al=new Element("Al","Aluminum",13);ELEMENT.Si=new Element("Si","Silicon",14);ELEMENT.P=new Element("P","Phosphorus",15);ELEMENT.S=new Element("S","Sulfur",16);ELEMENT.Cl=new Element("Cl","Chlorine",17);ELEMENT.Ar=new Element("Ar","Argon",18);ELEMENT.K=new Element("K","Potassium",19);ELEMENT.Ca=new Element("Ca","Calcium",20);ELEMENT.Sc=new Element("Sc","Scandium",21);
ELEMENT.Ti=new Element("Ti","Titanium",22);ELEMENT.V=new Element("V","Vanadium",23);ELEMENT.Cr=new Element("Cr","Chromium",24);ELEMENT.Mn=new Element("Mn","Manganese",25);ELEMENT.Fe=new Element("Fe","Iron",26);ELEMENT.Co=new Element("Co","Cobalt",27);ELEMENT.Ni=new Element("Ni","Nickel",28);ELEMENT.Cu=new Element("Cu","Copper",29);ELEMENT.Zn=new Element("Zn","Zinc",30);ELEMENT.Ga=new Element("Ga","Gallium",31);ELEMENT.Ge=new Element("Ge","Germanium",32);ELEMENT.As=new Element("As","Arsenic",33);
ELEMENT.Se=new Element("Se","Selenium",34);ELEMENT.Br=new Element("Br","Bromine",35);ELEMENT.Kr=new Element("Kr","Krypton",36);ELEMENT.Rb=new Element("Rb","Rubidium",37);ELEMENT.Sr=new Element("Sr","Strontium",38);ELEMENT.Y=new Element("Y","Yttrium",39);ELEMENT.Zr=new Element("Zr","Zirconium",40);ELEMENT.Nb=new Element("Nb","Niobium",41);ELEMENT.Mo=new Element("Mo","Molybdenum",42);ELEMENT.Tc=new Element("Tc","Technetium",43);ELEMENT.Ru=new Element("Ru","Ruthenium",44);
ELEMENT.Rh=new Element("Rh","Rhodium",45);ELEMENT.Pd=new Element("Pd","Palladium",46);ELEMENT.Ag=new Element("Ag","Silver",47);ELEMENT.Cd=new Element("Cd","Cadmium",48);ELEMENT.In=new Element("In","Indium",49);ELEMENT.Sn=new Element("Sn","Tin",50);ELEMENT.Sb=new Element("Sb","Antimony",51);ELEMENT.Te=new Element("Te","Tellurium",52);ELEMENT.I=new Element("I","Iodine",53);ELEMENT.Xe=new Element("Xe","Xenon",54);ELEMENT.Cs=new Element("Cs","Cesium",55);ELEMENT.Ba=new Element("Ba","Barium",56);
ELEMENT.La=new Element("La","Lanthanum",57);ELEMENT.Ce=new Element("Ce","Cerium",58);ELEMENT.Pr=new Element("Pr","Praseodymium",59);ELEMENT.Nd=new Element("Nd","Neodymium",60);ELEMENT.Pm=new Element("Pm","Promethium",61);ELEMENT.Sm=new Element("Sm","Samarium",62);ELEMENT.Eu=new Element("Eu","Europium",63);ELEMENT.Gd=new Element("Gd","Gadolinium",64);ELEMENT.Tb=new Element("Tb","Terbium",65);ELEMENT.Dy=new Element("Dy","Dysprosium",66);ELEMENT.Ho=new Element("Ho","Holmium",67);
ELEMENT.Er=new Element("Er","Erbium",68);ELEMENT.Tm=new Element("Tm","Thulium",69);ELEMENT.Yb=new Element("Yb","Ytterbium",70);ELEMENT.Lu=new Element("Lu","Lutetium",71);ELEMENT.Hf=new Element("Hf","Hafnium",72);ELEMENT.Ta=new Element("Ta","Tantalum",73);ELEMENT.W=new Element("W","Tungsten",74);ELEMENT.Re=new Element("Re","Rhenium",75);ELEMENT.Os=new Element("Os","Osmium",76);ELEMENT.Ir=new Element("Ir","Iridium",77);ELEMENT.Pt=new Element("Pt","Platinum",78);ELEMENT.Au=new Element("Au","Gold",79);
ELEMENT.Hg=new Element("Hg","Mercury",80);ELEMENT.Tl=new Element("Tl","Thallium",81);ELEMENT.Pb=new Element("Pb","Lead",82);ELEMENT.Bi=new Element("Bi","Bismuth",83);ELEMENT.Po=new Element("Po","Polonium",84);ELEMENT.At=new Element("At","Astatine",85);ELEMENT.Rn=new Element("Rn","Radon",86);ELEMENT.Fr=new Element("Fr","Francium",87);ELEMENT.Ra=new Element("Ra","Radium",88);ELEMENT.Ac=new Element("Ac","Actinium",89);ELEMENT.Th=new Element("Th","Thorium",90);
ELEMENT.Pa=new Element("Pa","Protactinium",91);ELEMENT.U=new Element("U","Uranium",92);ELEMENT.Np=new Element("Np","Neptunium",93);ELEMENT.Pu=new Element("Pu","Plutonium",94);ELEMENT.Am=new Element("Am","Americium",95);ELEMENT.Cm=new Element("Cm","Curium",96);ELEMENT.Bk=new Element("Bk","Berkelium",97);ELEMENT.Cf=new Element("Cf","Californium",98);ELEMENT.Es=new Element("Es","Einsteinium",99);ELEMENT.Fm=new Element("Fm","Fermium",100);ELEMENT.Md=new Element("Md","Mendelevium",101);
ELEMENT.No=new Element("No","Nobelium",102);ELEMENT.Lr=new Element("Lr","Lawrencium",103);ELEMENT.Rf=new Element("Rf","Rutherfordium",104);ELEMENT.Db=new Element("Db","Dubnium",105);ELEMENT.Sg=new Element("Sg","Seaborgium",106);ELEMENT.Bh=new Element("Bh","Bohrium",107);ELEMENT.Hs=new Element("Hs","Hassium",108);ELEMENT.Mt=new Element("Mt","Meitnerium",109);ELEMENT.Ds=new Element("Ds","Darmstadtium",110);ELEMENT.Rg=new Element("Rg","Roentgenium",111);ELEMENT.Cn=new Element("Cn","Copernicium",112);
ELEMENT.Uut=new Element("Uut","Ununtrium",113);ELEMENT.Uuq=new Element("Uuq","Ununquadium",114);ELEMENT.Uup=new Element("Uup","Ununpentium",115);ELEMENT.Uuh=new Element("Uuh","Ununhexium",116);ELEMENT.Uus=new Element("Uus","Ununseptium",117);ELEMENT.Uuo=new Element("Uuo","Ununoctium",118);
var symbols=["H","He","Li","Be","B","C","N","O","F","Ne","Na","Mg","Al","Si","P","S","Cl","Ar","K","Ca","Sc","Ti","V","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr","Rb","Sr","Y","Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I","Xe","Cs","Ba","La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu","Hf","Ta","W","Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn","Fr","Ra","Ac","Th","Pa","U","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md",
"No","Lr","Rf","Db","Sg","Bh","Hs","Mt","Ds","Rg","Cn","Uut","Uuq","Uup","Uuh","Uus","Uuo"];ELEMENT.H.jmolColor="#FFFFFF";ELEMENT.He.jmolColor="#D9FFFF";ELEMENT.Li.jmolColor="#CC80FF";ELEMENT.Be.jmolColor="#C2FF00";ELEMENT.B.jmolColor="#FFB5B5";ELEMENT.C.jmolColor="#909090";ELEMENT.N.jmolColor="#3050F8";ELEMENT.O.jmolColor="#FF0D0D";ELEMENT.F.jmolColor="#90E050";ELEMENT.Ne.jmolColor="#B3E3F5";ELEMENT.Na.jmolColor="#AB5CF2";ELEMENT.Mg.jmolColor="#8AFF00";ELEMENT.Al.jmolColor="#BFA6A6";
ELEMENT.Si.jmolColor="#F0C8A0";ELEMENT.P.jmolColor="#FF8000";ELEMENT.S.jmolColor="#FFFF30";ELEMENT.Cl.jmolColor="#1FF01F";ELEMENT.Ar.jmolColor="#80D1E3";ELEMENT.K.jmolColor="#8F40D4";ELEMENT.Ca.jmolColor="#3DFF00";ELEMENT.Sc.jmolColor="#E6E6E6";ELEMENT.Ti.jmolColor="#BFC2C7";ELEMENT.V.jmolColor="#A6A6AB";ELEMENT.Cr.jmolColor="#8A99C7";ELEMENT.Mn.jmolColor="#9C7AC7";ELEMENT.Fe.jmolColor="#E06633";ELEMENT.Co.jmolColor="#F090A0";ELEMENT.Ni.jmolColor="#50D050";ELEMENT.Cu.jmolColor="#C88033";
ELEMENT.Zn.jmolColor="#7D80B0";ELEMENT.Ga.jmolColor="#C28F8F";ELEMENT.Ge.jmolColor="#668F8F";ELEMENT.As.jmolColor="#BD80E3";ELEMENT.Se.jmolColor="#FFA100";ELEMENT.Br.jmolColor="#A62929";ELEMENT.Kr.jmolColor="#5CB8D1";ELEMENT.Rb.jmolColor="#702EB0";ELEMENT.Sr.jmolColor="#00FF00";ELEMENT.Y.jmolColor="#94FFFF";ELEMENT.Zr.jmolColor="#94E0E0";ELEMENT.Nb.jmolColor="#73C2C9";ELEMENT.Mo.jmolColor="#54B5B5";ELEMENT.Tc.jmolColor="#3B9E9E";ELEMENT.Ru.jmolColor="#248F8F";ELEMENT.Rh.jmolColor="#0A7D8C";
ELEMENT.Pd.jmolColor="#006985";ELEMENT.Ag.jmolColor="#C0C0C0";ELEMENT.Cd.jmolColor="#FFD98F";ELEMENT.In.jmolColor="#A67573";ELEMENT.Sn.jmolColor="#668080";ELEMENT.Sb.jmolColor="#9E63B5";ELEMENT.Te.jmolColor="#D47A00";ELEMENT.I.jmolColor="#940094";ELEMENT.Xe.jmolColor="#429EB0";ELEMENT.Cs.jmolColor="#57178F";ELEMENT.Ba.jmolColor="#00C900";ELEMENT.La.jmolColor="#70D4FF";ELEMENT.Ce.jmolColor="#FFFFC7";ELEMENT.Pr.jmolColor="#D9FFC7";ELEMENT.Nd.jmolColor="#C7FFC7";ELEMENT.Pm.jmolColor="#A3FFC7";
ELEMENT.Sm.jmolColor="#8FFFC7";ELEMENT.Eu.jmolColor="#61FFC7";ELEMENT.Gd.jmolColor="#45FFC7";ELEMENT.Tb.jmolColor="#30FFC7";ELEMENT.Dy.jmolColor="#1FFFC7";ELEMENT.Ho.jmolColor="#00FF9C";ELEMENT.Er.jmolColor="#00E675";ELEMENT.Tm.jmolColor="#00D452";ELEMENT.Yb.jmolColor="#00BF38";ELEMENT.Lu.jmolColor="#00AB24";ELEMENT.Hf.jmolColor="#4DC2FF";ELEMENT.Ta.jmolColor="#4DA6FF";ELEMENT.W.jmolColor="#2194D6";ELEMENT.Re.jmolColor="#267DAB";ELEMENT.Os.jmolColor="#266696";ELEMENT.Ir.jmolColor="#175487";
ELEMENT.Pt.jmolColor="#D0D0E0";ELEMENT.Au.jmolColor="#FFD123";ELEMENT.Hg.jmolColor="#B8B8D0";ELEMENT.Tl.jmolColor="#A6544D";ELEMENT.Pb.jmolColor="#575961";ELEMENT.Bi.jmolColor="#9E4FB5";ELEMENT.Po.jmolColor="#AB5C00";ELEMENT.At.jmolColor="#754F45";ELEMENT.Rn.jmolColor="#428296";ELEMENT.Fr.jmolColor="#420066";ELEMENT.Ra.jmolColor="#007D00";ELEMENT.Ac.jmolColor="#70ABFA";ELEMENT.Th.jmolColor="#00BAFF";ELEMENT.Pa.jmolColor="#00A1FF";ELEMENT.U.jmolColor="#008FFF";ELEMENT.Np.jmolColor="#0080FF";
ELEMENT.Pu.jmolColor="#006BFF";ELEMENT.Am.jmolColor="#545CF2";ELEMENT.Cm.jmolColor="#785CE3";ELEMENT.Bk.jmolColor="#8A4FE3";ELEMENT.Cf.jmolColor="#A136D4";ELEMENT.Es.jmolColor="#B31FD4";ELEMENT.Fm.jmolColor="#B31FBA";ELEMENT.Md.jmolColor="#B30DA6";ELEMENT.No.jmolColor="#BD0D87";ELEMENT.Lr.jmolColor="#C70066";ELEMENT.Rf.jmolColor="#CC0059";ELEMENT.Db.jmolColor="#D1004F";ELEMENT.Sg.jmolColor="#D90045";ELEMENT.Bh.jmolColor="#E00038";ELEMENT.Hs.jmolColor="#E6002E";ELEMENT.Mt.jmolColor="#EB0026";
ELEMENT.Ds.jmolColor="#000000";ELEMENT.Rg.jmolColor="#000000";ELEMENT.Cn.jmolColor="#000000";ELEMENT.Uut.jmolColor="#000000";ELEMENT.Uuq.jmolColor="#000000";ELEMENT.Uup.jmolColor="#000000";ELEMENT.Uuh.jmolColor="#000000";ELEMENT.Uus.jmolColor="#000000";ELEMENT.Uuo.jmolColor="#000000";ELEMENT.H.covalentRadius=0.31;ELEMENT.He.covalentRadius=0.28;ELEMENT.Li.covalentRadius=1.28;ELEMENT.Be.covalentRadius=0.96;ELEMENT.B.covalentRadius=0.84;ELEMENT.C.covalentRadius=0.76;ELEMENT.N.covalentRadius=0.71;
ELEMENT.O.covalentRadius=0.66;ELEMENT.F.covalentRadius=0.57;ELEMENT.Ne.covalentRadius=0.58;ELEMENT.Na.covalentRadius=1.66;ELEMENT.Mg.covalentRadius=1.41;ELEMENT.Al.covalentRadius=1.21;ELEMENT.Si.covalentRadius=1.11;ELEMENT.P.covalentRadius=1.07;ELEMENT.S.covalentRadius=1.05;ELEMENT.Cl.covalentRadius=1.02;ELEMENT.Ar.covalentRadius=1.06;ELEMENT.K.covalentRadius=2.03;ELEMENT.Ca.covalentRadius=1.76;ELEMENT.Sc.covalentRadius=1.7;ELEMENT.Ti.covalentRadius=1.6;ELEMENT.V.covalentRadius=1.53;
ELEMENT.Cr.covalentRadius=1.39;ELEMENT.Mn.covalentRadius=1.39;ELEMENT.Fe.covalentRadius=1.32;ELEMENT.Co.covalentRadius=1.26;ELEMENT.Ni.covalentRadius=1.24;ELEMENT.Cu.covalentRadius=1.32;ELEMENT.Zn.covalentRadius=1.22;ELEMENT.Ga.covalentRadius=1.22;ELEMENT.Ge.covalentRadius=1.2;ELEMENT.As.covalentRadius=1.19;ELEMENT.Se.covalentRadius=1.2;ELEMENT.Br.covalentRadius=1.2;ELEMENT.Kr.covalentRadius=1.16;ELEMENT.Rb.covalentRadius=2.2;ELEMENT.Sr.covalentRadius=1.95;ELEMENT.Y.covalentRadius=1.9;
ELEMENT.Zr.covalentRadius=1.75;ELEMENT.Nb.covalentRadius=1.64;ELEMENT.Mo.covalentRadius=1.54;ELEMENT.Tc.covalentRadius=1.47;ELEMENT.Ru.covalentRadius=1.46;ELEMENT.Rh.covalentRadius=1.42;ELEMENT.Pd.covalentRadius=1.39;ELEMENT.Ag.covalentRadius=1.45;ELEMENT.Cd.covalentRadius=1.44;ELEMENT.In.covalentRadius=1.42;ELEMENT.Sn.covalentRadius=1.39;ELEMENT.Sb.covalentRadius=1.39;ELEMENT.Te.covalentRadius=1.38;ELEMENT.I.covalentRadius=1.39;ELEMENT.Xe.covalentRadius=1.4;ELEMENT.Cs.covalentRadius=2.44;
ELEMENT.Ba.covalentRadius=2.15;ELEMENT.La.covalentRadius=2.07;ELEMENT.Ce.covalentRadius=2.04;ELEMENT.Pr.covalentRadius=2.03;ELEMENT.Nd.covalentRadius=2.01;ELEMENT.Pm.covalentRadius=1.99;ELEMENT.Sm.covalentRadius=1.98;ELEMENT.Eu.covalentRadius=1.98;ELEMENT.Gd.covalentRadius=1.96;ELEMENT.Tb.covalentRadius=1.94;ELEMENT.Dy.covalentRadius=1.92;ELEMENT.Ho.covalentRadius=1.92;ELEMENT.Er.covalentRadius=1.89;ELEMENT.Tm.covalentRadius=1.9;ELEMENT.Yb.covalentRadius=1.87;ELEMENT.Lu.covalentRadius=1.87;
ELEMENT.Hf.covalentRadius=1.75;ELEMENT.Ta.covalentRadius=1.7;ELEMENT.W.covalentRadius=1.62;ELEMENT.Re.covalentRadius=1.51;ELEMENT.Os.covalentRadius=1.44;ELEMENT.Ir.covalentRadius=1.41;ELEMENT.Pt.covalentRadius=1.36;ELEMENT.Au.covalentRadius=1.36;ELEMENT.Hg.covalentRadius=1.32;ELEMENT.Tl.covalentRadius=1.45;ELEMENT.Pb.covalentRadius=1.46;ELEMENT.Bi.covalentRadius=1.48;ELEMENT.Po.covalentRadius=1.4;ELEMENT.At.covalentRadius=1.5;ELEMENT.Rn.covalentRadius=1.5;ELEMENT.Fr.covalentRadius=2.6;
ELEMENT.Ra.covalentRadius=2.21;ELEMENT.Ac.covalentRadius=2.15;ELEMENT.Th.covalentRadius=2.06;ELEMENT.Pa.covalentRadius=2;ELEMENT.U.covalentRadius=1.96;ELEMENT.Np.covalentRadius=1.9;ELEMENT.Pu.covalentRadius=1.87;ELEMENT.Am.covalentRadius=1.8;ELEMENT.Cm.covalentRadius=1.69;ELEMENT.Bk.covalentRadius=0;ELEMENT.Cf.covalentRadius=0;ELEMENT.Es.covalentRadius=0;ELEMENT.Fm.covalentRadius=0;ELEMENT.Md.covalentRadius=0;ELEMENT.No.covalentRadius=0;ELEMENT.Lr.covalentRadius=0;ELEMENT.Rf.covalentRadius=0;
ELEMENT.Db.covalentRadius=0;ELEMENT.Sg.covalentRadius=0;ELEMENT.Bh.covalentRadius=0;ELEMENT.Hs.covalentRadius=0;ELEMENT.Mt.covalentRadius=0;ELEMENT.Ds.covalentRadius=0;ELEMENT.Rg.covalentRadius=0;ELEMENT.Cn.covalentRadius=0;ELEMENT.Uut.covalentRadius=0;ELEMENT.Uuq.covalentRadius=0;ELEMENT.Uup.covalentRadius=0;ELEMENT.Uuh.covalentRadius=0;ELEMENT.Uus.covalentRadius=0;ELEMENT.Uuo.covalentRadius=0;ELEMENT.H.vdWRadius=1.2;ELEMENT.He.vdWRadius=1.4;ELEMENT.Li.vdWRadius=1.82;ELEMENT.Be.vdWRadius=0;
ELEMENT.B.vdWRadius=0;ELEMENT.C.vdWRadius=1.7;ELEMENT.N.vdWRadius=1.55;ELEMENT.O.vdWRadius=1.52;ELEMENT.F.vdWRadius=1.47;ELEMENT.Ne.vdWRadius=1.54;ELEMENT.Na.vdWRadius=2.27;ELEMENT.Mg.vdWRadius=1.73;ELEMENT.Al.vdWRadius=0;ELEMENT.Si.vdWRadius=2.1;ELEMENT.P.vdWRadius=1.8;ELEMENT.S.vdWRadius=1.8;ELEMENT.Cl.vdWRadius=1.75;ELEMENT.Ar.vdWRadius=1.88;ELEMENT.K.vdWRadius=2.75;ELEMENT.Ca.vdWRadius=0;ELEMENT.Sc.vdWRadius=0;ELEMENT.Ti.vdWRadius=0;ELEMENT.V.vdWRadius=0;ELEMENT.Cr.vdWRadius=0;
ELEMENT.Mn.vdWRadius=0;ELEMENT.Fe.vdWRadius=0;ELEMENT.Co.vdWRadius=0;ELEMENT.Ni.vdWRadius=1.63;ELEMENT.Cu.vdWRadius=1.4;ELEMENT.Zn.vdWRadius=1.39;ELEMENT.Ga.vdWRadius=1.87;ELEMENT.Ge.vdWRadius=0;ELEMENT.As.vdWRadius=1.85;ELEMENT.Se.vdWRadius=1.9;ELEMENT.Br.vdWRadius=1.85;ELEMENT.Kr.vdWRadius=2.02;ELEMENT.Rb.vdWRadius=0;ELEMENT.Sr.vdWRadius=0;ELEMENT.Y.vdWRadius=0;ELEMENT.Zr.vdWRadius=0;ELEMENT.Nb.vdWRadius=0;ELEMENT.Mo.vdWRadius=0;ELEMENT.Tc.vdWRadius=0;ELEMENT.Ru.vdWRadius=0;
ELEMENT.Rh.vdWRadius=0;ELEMENT.Pd.vdWRadius=1.63;ELEMENT.Ag.vdWRadius=1.72;ELEMENT.Cd.vdWRadius=1.58;ELEMENT.In.vdWRadius=1.93;ELEMENT.Sn.vdWRadius=2.17;ELEMENT.Sb.vdWRadius=0;ELEMENT.Te.vdWRadius=2.06;ELEMENT.I.vdWRadius=1.98;ELEMENT.Xe.vdWRadius=2.16;ELEMENT.Cs.vdWRadius=0;ELEMENT.Ba.vdWRadius=0;ELEMENT.La.vdWRadius=0;ELEMENT.Ce.vdWRadius=0;ELEMENT.Pr.vdWRadius=0;ELEMENT.Nd.vdWRadius=0;ELEMENT.Pm.vdWRadius=0;ELEMENT.Sm.vdWRadius=0;ELEMENT.Eu.vdWRadius=0;ELEMENT.Gd.vdWRadius=0;
ELEMENT.Tb.vdWRadius=0;ELEMENT.Dy.vdWRadius=0;ELEMENT.Ho.vdWRadius=0;ELEMENT.Er.vdWRadius=0;ELEMENT.Tm.vdWRadius=0;ELEMENT.Yb.vdWRadius=0;ELEMENT.Lu.vdWRadius=0;ELEMENT.Hf.vdWRadius=0;ELEMENT.Ta.vdWRadius=0;ELEMENT.W.vdWRadius=0;ELEMENT.Re.vdWRadius=0;ELEMENT.Os.vdWRadius=0;ELEMENT.Ir.vdWRadius=0;ELEMENT.Pt.vdWRadius=1.75;ELEMENT.Au.vdWRadius=1.66;ELEMENT.Hg.vdWRadius=1.55;ELEMENT.Tl.vdWRadius=1.96;ELEMENT.Pb.vdWRadius=2.02;ELEMENT.Bi.vdWRadius=0;ELEMENT.Po.vdWRadius=0;ELEMENT.At.vdWRadius=0;
ELEMENT.Rn.vdWRadius=0;ELEMENT.Fr.vdWRadius=0;ELEMENT.Ra.vdWRadius=0;ELEMENT.Ac.vdWRadius=0;ELEMENT.Th.vdWRadius=0;ELEMENT.Pa.vdWRadius=0;ELEMENT.U.vdWRadius=1.86;ELEMENT.Np.vdWRadius=0;ELEMENT.Pu.vdWRadius=0;ELEMENT.Am.vdWRadius=0;ELEMENT.Cm.vdWRadius=0;ELEMENT.Bk.vdWRadius=0;ELEMENT.Cf.vdWRadius=0;ELEMENT.Es.vdWRadius=0;ELEMENT.Fm.vdWRadius=0;ELEMENT.Md.vdWRadius=0;ELEMENT.No.vdWRadius=0;ELEMENT.Lr.vdWRadius=0;ELEMENT.Rf.vdWRadius=0;ELEMENT.Db.vdWRadius=0;ELEMENT.Sg.vdWRadius=0;
ELEMENT.Bh.vdWRadius=0;ELEMENT.Hs.vdWRadius=0;ELEMENT.Mt.vdWRadius=0;ELEMENT.Ds.vdWRadius=0;ELEMENT.Rg.vdWRadius=0;ELEMENT.Cn.vdWRadius=0;ELEMENT.Uut.vdWRadius=0;ELEMENT.Uuq.vdWRadius=0;ELEMENT.Uup.vdWRadius=0;ELEMENT.Uuh.vdWRadius=0;ELEMENT.Uus.vdWRadius=0;ELEMENT.Uuo.vdWRadius=0;ELEMENT.H.valency=1;ELEMENT.He.valency=0;ELEMENT.Li.valency=1;ELEMENT.Be.valency=2;ELEMENT.B.valency=3;ELEMENT.C.valency=4;ELEMENT.N.valency=3;ELEMENT.O.valency=2;ELEMENT.F.valency=1;ELEMENT.Ne.valency=0;
ELEMENT.Na.valency=1;ELEMENT.Mg.valency=0;ELEMENT.Al.valency=0;ELEMENT.Si.valency=4;ELEMENT.P.valency=3;ELEMENT.S.valency=2;ELEMENT.Cl.valency=1;ELEMENT.Ar.valency=0;ELEMENT.K.valency=0;ELEMENT.Ca.valency=0;ELEMENT.Sc.valency=0;ELEMENT.Ti.valency=1;ELEMENT.V.valency=1;ELEMENT.Cr.valency=2;ELEMENT.Mn.valency=3;ELEMENT.Fe.valency=2;ELEMENT.Co.valency=1;ELEMENT.Ni.valency=1;ELEMENT.Cu.valency=0;ELEMENT.Zn.valency=0;ELEMENT.Ga.valency=0;ELEMENT.Ge.valency=4;ELEMENT.As.valency=3;ELEMENT.Se.valency=2;
ELEMENT.Br.valency=1;ELEMENT.Kr.valency=0;ELEMENT.Rb.valency=0;ELEMENT.Sr.valency=0;ELEMENT.Y.valency=0;ELEMENT.Zr.valency=0;ELEMENT.Nb.valency=1;ELEMENT.Mo.valency=2;ELEMENT.Tc.valency=3;ELEMENT.Ru.valency=2;ELEMENT.Rh.valency=1;ELEMENT.Pd.valency=0;ELEMENT.Ag.valency=0;ELEMENT.Cd.valency=0;ELEMENT.In.valency=0;ELEMENT.Sn.valency=4;ELEMENT.Sb.valency=3;ELEMENT.Te.valency=2;ELEMENT.I.valency=1;ELEMENT.Xe.valency=0;ELEMENT.Cs.valency=0;ELEMENT.Ba.valency=0;ELEMENT.La.valency=0;ELEMENT.Ce.valency=0;
ELEMENT.Pr.valency=0;ELEMENT.Nd.valency=0;ELEMENT.Pm.valency=0;ELEMENT.Sm.valency=0;ELEMENT.Eu.valency=0;ELEMENT.Gd.valency=0;ELEMENT.Tb.valency=0;ELEMENT.Dy.valency=0;ELEMENT.Ho.valency=0;ELEMENT.Er.valency=0;ELEMENT.Tm.valency=0;ELEMENT.Yb.valency=0;ELEMENT.Lu.valency=0;ELEMENT.Hf.valency=0;ELEMENT.Ta.valency=1;ELEMENT.W.valency=2;ELEMENT.Re.valency=3;ELEMENT.Os.valency=2;ELEMENT.Ir.valency=3;ELEMENT.Pt.valency=0;ELEMENT.Au.valency=1;ELEMENT.Hg.valency=0;ELEMENT.Tl.valency=0;
ELEMENT.Pb.valency=4;ELEMENT.Bi.valency=3;ELEMENT.Po.valency=2;ELEMENT.At.valency=1;ELEMENT.Rn.valency=0;ELEMENT.Fr.valency=0;ELEMENT.Ra.valency=0;ELEMENT.Ac.valency=0;ELEMENT.Th.valency=0;ELEMENT.Pa.valency=0;ELEMENT.U.valency=0;ELEMENT.Np.valency=0;ELEMENT.Pu.valency=0;ELEMENT.Am.valency=0;ELEMENT.Cm.valency=0;ELEMENT.Bk.valency=0;ELEMENT.Cf.valency=0;ELEMENT.Es.valency=0;ELEMENT.Fm.valency=0;ELEMENT.Md.valency=0;ELEMENT.No.valency=0;ELEMENT.Lr.valency=0;ELEMENT.Rf.valency=0;
ELEMENT.Db.valency=0;ELEMENT.Sg.valency=0;ELEMENT.Bh.valency=0;ELEMENT.Hs.valency=0;ELEMENT.Mt.valency=0;ELEMENT.Ds.valency=0;ELEMENT.Rg.valency=0;ELEMENT.Cn.valency=0;ELEMENT.Uut.valency=0;ELEMENT.Uuq.valency=0;ELEMENT.Uup.valency=0;ELEMENT.Uuh.valency=0;ELEMENT.Uus.valency=0;ELEMENT.Uuo.valency=0;function Point(a,b){this.x=a?a:0;this.y=b?b:0;return true}Point.prototype.sub=function(a){this.x-=a.x;this.y-=a.y};Point.prototype.add=function(a){this.x+=a.x;this.y+=a.y};
Point.prototype.distance=function(a){return Math.sqrt(Math.pow(a.x-this.x,2)+Math.pow(a.y-this.y,2))};Point.prototype.angleForStupidCanvasArcs=function(a){var b=a.x-this.x;a=a.y-this.y;var c=0;for(c=b==0?a==0?0:a>0?Math.PI/2:3*Math.PI/2:a==0?b>0?0:Math.PI:b<0?Math.atan(a/b)+Math.PI:a<0?Math.atan(a/b)+2*Math.PI:Math.atan(a/b);c<0;)c+=Math.PI*2;c%=Math.PI*2;return c};
Point.prototype.angle=function(a){var b=a.x-this.x;a=this.y-a.y;var c=0;for(c=b==0?a==0?0:a>0?Math.PI/2:3*Math.PI/2:a==0?b>0?0:Math.PI:b<0?Math.atan(a/b)+Math.PI:a<0?Math.atan(a/b)+2*Math.PI:Math.atan(a/b);c<0;)c+=Math.PI*2;c%=Math.PI*2;return c};function Ring(){this.atoms=[];this.bonds=[];this.center=null;return true}Ring.prototype.setupBonds=function(){for(var a=0,b=this.bonds.length;a<b;a++)this.bonds[a].ring=this;this.center=this.getCenter()};
Ring.prototype.getCenter=function(){for(var a=minY=Infinity,b=maxY=-Infinity,c=0,d=this.atoms.length;c<d;c++){a=Math.min(this.atoms[c].x,a);minY=Math.min(this.atoms[c].y,minY);b=Math.max(this.atoms[c].x,b);maxY=Math.max(this.atoms[c].y,maxY)}return new Point((b+a)/2,(maxY+minY)/2)};
function Atom(a,b,c,d){this.x=b?b:0;this.y=c?c:0;this.z=d?d:0;this.angleOfLeastInterference=this.bondNumber=this.coordinationNumber=this.charge=0;this.isHidden=false;this.label=a?a.replace(/\s/g,""):"C";if(!ELEMENT[this.label])this.label="C";this.isOverlap=this.isSelected=this.isHover=this.isLone=false;return true}Atom.prototype=new Point(0,0);Atom.prototype.add3D=function(a){this.x+=a.x;this.y+=a.y;this.z+=a.z};Atom.prototype.sub3D=function(a){this.x-=a.x;this.y-=a.y;this.z-=a.z};
Atom.prototype.distance3D=function(a){return Math.sqrt(Math.pow(a.x-this.x,2)+Math.pow(a.y-this.y,2)+Math.pow(a.z-this.z,2))};
Atom.prototype.draw=function(a,b){var c=b.getFontString(b.atoms_font_size_2D,b.atoms_font_families_2D);a.font=c;a.fillStyle=b.atoms_color;if(b.atoms_useJMOLColors)a.fillStyle=ELEMENT[this.label].jmolColor;if(this.isLone||b.atoms_circles_2D){a.beginPath();a.arc(this.x,this.y,b.atoms_circleDiameter_2D/2,0,Math.PI*2,false);a.fill();if(b.atoms_circleBorderWidth_2D>0){a.lineWidth=b.atoms_circleBorderWidth_2D;a.strokeStyle="black";a.stroke(this.x,this.y,0,Math.PI*2,b.atoms_circleDiameter_2D/2)}}else if(this.isLabelVisible(b)){a.textAlign=
"center";a.textBaseline="middle";a.fillText(this.label,this.x,this.y);if(b.atoms_implicitHydrogens_2D){var d=ELEMENT[this.label].valency-this.coordinationNumber-Math.abs(this.charge);if(d>0){var e=a.measureText(this.label).width,f=a.measureText("H").width;if(d>1){var h=e/2+f/2,g=0,i=b.getFontString(b.atoms_font_size_2D*0.8,b.atoms_font_families_2D);a.font=i;var j=a.measureText(d).width;if(this.bondNumber==1){if(this.angleOfLeastInterference>Math.PI/2&&this.angleOfLeastInterference<3*Math.PI/2)h=-e/
2-j-f/2}else if(!(this.angleOfLeastInterference<=Math.PI/4))if(this.angleOfLeastInterference<3*Math.PI/4){h=0;g=-b.atoms_font_size_2D*0.9}else if(this.angleOfLeastInterference<=5*Math.PI/4)h=-e/2-j-f/2;else if(this.angleOfLeastInterference<7*Math.PI/4){h=0;g=b.atoms_font_size_2D*0.9}a.font=c;a.fillText("H",this.x+h,this.y+g);a.font=i;a.fillText(d,this.x+h+f/2+j/2,this.y+g+b.atoms_font_size_2D*0.3)}else{h=e/2+f/2;g=0;if(this.bondNumber==1){if(this.angleOfLeastInterference>Math.PI/2&&this.angleOfLeastInterference<
3*Math.PI/2)h=-e/2-f/2}else if(!(this.angleOfLeastInterference<=Math.PI/4))if(this.angleOfLeastInterference<3*Math.PI/4){h=0;g=-b.atoms_font_size_2D*0.9}else if(this.angleOfLeastInterference<=5*Math.PI/4)h=-e/2-f/2;else if(this.angleOfLeastInterference<7*Math.PI/4){h=0;g=b.atoms_font_size_2D*0.9}a.fillText("H",this.x+h,this.y+g)}}}}if(this.charge!=null&&this.charge!=0){c=this.charge.toFixed(0);if(c=="1")c="+";else if(c=="-1")c="\u2013";else if(c.startsWith("-"))c=c.substring(1)+"\u2013";else c+="+";
a.fillText(c,this.x+b.atoms_font_size_2D*Math.cos(this.angleOfLeastInterference+Math.PI/4),this.y-b.atoms_font_size_2D*Math.sin(this.angleOfLeastInterference+Math.PI/4))}if(this.isHover||this.isSelected||this.isOverlap){a.strokeStyle=this.isHover?"#885110":"#0060B2";a.lineWidth=1.2;a.beginPath();a.arc(this.x,this.y,7,0,Math.PI*2,false);a.stroke()}};
Atom.prototype.render=function(a,b){var c=mat4.translate(a.modelViewMatrix,[this.x,this.y,this.z],[]),d=b.atoms_useVDWDiameters_3D?ELEMENT[this.label].vdWRadius:b.atoms_sphereDiameter_3D/2;mat4.scale(c,[d,d,d]);a.bindBuffer(a.ARRAY_BUFFER,a.sphereBuffer.vertexPositionBuffer);a.vertexAttribPointer(a.shader.vertexPositionAttribute,a.sphereBuffer.vertexPositionBuffer.itemSize,a.FLOAT,false,0,0);a.material.setTempColors(a,b.atoms_materialAmbientColor_3D,b.atoms_useJMOLColors?ELEMENT[this.label].jmolColor:
b.atoms_color,b.atoms_materialSpecularColor_3D,b.atoms_materialShininess_3D);a.bindBuffer(a.ARRAY_BUFFER,a.sphereBuffer.vertexNormalBuffer);a.vertexAttribPointer(a.shader.vertexNormalAttribute,a.sphereBuffer.vertexNormalBuffer.itemSize,a.FLOAT,false,0,0);a.bindBuffer(a.ELEMENT_ARRAY_BUFFER,a.sphereBuffer.vertexIndexBuffer);a.setMatrixUniforms(a.projectionMatrix,c);a.drawElements(a.TRIANGLES,a.sphereBuffer.vertexIndexBuffer.numItems,a.UNSIGNED_SHORT,0)};
Atom.prototype.isLabelVisible=function(a){return this.label!="C"||this.isHidden&&a.atoms_showHiddenCarbons_2D||a.atoms_displayTerminalCarbonLabels_2D&&this.bondNumber==1};var BOND_STEREO_NONE="BOND_STEREO_NONE",BOND_STEREO_PROTRUDING="BOND_STEREO_PROTRUDING",BOND_STEREO_RECESSED="BOND_STEREO_RECESSED",BOND_STEREO_AMBIGUOUS="BOND_STEREO_AMBIGUOUS";function Bond(a,b,c){this.a1=a;this.a2=b;this.bondOrder=c?c:1;this.stereo=BOND_STEREO_NONE;this.isHover=false;this.ring=null;return true}
Bond.prototype.getCenter=function(){return new Point((this.a1.x+this.a2.x)/2,(this.a1.y+this.a2.y)/2)};Bond.prototype.getLength=function(){return this.a1.distance(this.a2)};Bond.prototype.getLength3D=function(){return this.a1.distance3D(this.a2)};Bond.prototype.contains=function(a){return a==this.a1||a==this.a2};Bond.prototype.getNeighbor=function(a){if(a==this.a1)return this.a2;else if(a==this.a2)return this.a1;return null};
Bond.prototype.draw=function(a,b){var c=this.a1.x,d=this.a2.x,e=this.a1.y,f=this.a2.y,h=d-c,g=f-e;if(b.atoms_display&&!b.atoms_circles_2D&&this.a1.isLabelVisible(b)){c+=h*b.bonds_atomLabelBuffer_2D;e+=g*b.bonds_atomLabelBuffer_2D}if(b.atoms_display&&!b.atoms_circles_2D&&this.a2.isLabelVisible(b)){d-=h*b.bonds_atomLabelBuffer_2D;f-=g*b.bonds_atomLabelBuffer_2D}if(b.bonds_clearOverlaps_2D){var i=c+h*0.15,j=e+g*0.15,l=d-h*0.15,k=f-g*0.15;a.strokeStyle=b.backgroundColor;a.lineWidth=b.bonds_width_2D+b.bonds_overlapClearWidth_2D*
2;a.lineCap="round";a.beginPath();a.moveTo(i,j);a.lineTo(l,k);a.closePath();a.stroke()}a.strokeStyle=b.bonds_color;a.fillStyle=b.bonds_color;a.lineWidth=b.bonds_width_2D;a.lineCap=b.bonds_ends_2D;if(b.bonds_useJMOLColors){i=a.createLinearGradient(c,e,d,f);i.addColorStop(0,ELEMENT[this.a1.label].jmolColor);i.addColorStop(1,ELEMENT[this.a2.label].jmolColor);a.strokeStyle=i}switch(this.bondOrder){case 1:if(this.stereo==BOND_STEREO_PROTRUDING||this.stereo==BOND_STEREO_RECESSED){i=this.a1.distance(this.a2)*
b.bonds_wedgeThickness_2D/2;j=this.a1.angle(this.a2)+Math.PI/2;l=d+Math.cos(j)*i;k=f-Math.sin(j)*i;var n=d-Math.cos(j)*i;j=f+Math.sin(j)*i;a.beginPath();a.moveTo(c,e);a.lineTo(l,k);a.lineTo(n,j);a.closePath();if(this.stereo==BOND_STEREO_PROTRUDING)a.fill();else{a.save();a.clip();a.beginPath();a.moveTo(c,e);a.lineWidth=i*2;a.lineCap="butt";f=0;l=this.a1.distance(this.a2);d=false;c=c;for(e=e;f<l;){if(d){i=b.bonds_hashSpacing_2D/l;c+=i*h;e+=i*g;a.moveTo(c,e);f+=b.bonds_hashSpacing_2D}else{i=b.bonds_hashWidth_2D/
l;c+=i*h;e+=i*g;a.lineTo(c,e);f+=b.bonds_hashWidth_2D}d=!d}a.stroke();a.restore()}}else{a.beginPath();a.moveTo(c,e);a.lineTo(d,f);a.stroke()}break;case 1.5:a.beginPath();a.moveTo(c,e);a.lineTo(d,f);a.stroke();break;case 2:if(this.stereo==BOND_STEREO_AMBIGUOUS){i=this.a1.distance(this.a2)*b.bonds_saturationWidth_2D/2;j=this.a1.angle(this.a2)+Math.PI/2;h=c-Math.cos(j)*i;g=e+Math.sin(j)*i;var o=c+Math.cos(j)*i,m=e-Math.sin(j)*i;l=d+Math.cos(j)*i;k=f-Math.sin(j)*i;n=d-Math.cos(j)*i;j=f+Math.sin(j)*i;
a.beginPath();a.moveTo(h,g);a.lineTo(l,k);a.moveTo(o,m);a.lineTo(n,j);a.stroke()}else if(!b.bonds_symmetrical_2D&&(this.ring!=null||this.a1.label=="C"&&this.a2.label=="C")){a.beginPath();a.moveTo(c,e);a.lineTo(d,f);g=0;l=this.a1.distance(this.a2);h=this.a1.angle(this.a2);j=h+Math.PI/2;i=l*b.bonds_saturationWidth_2D;k=b.bonds_saturationAngle_2D;if(k<Math.PI/2)g=-(i/Math.tan(k));if(Math.abs(g)<l/2){l=c-Math.cos(h)*g;c=d+Math.cos(h)*g;d=e+Math.sin(h)*g;e=f-Math.sin(h)*g;h=l-Math.cos(j)*i;g=d+Math.sin(j)*
i;o=l+Math.cos(j)*i;m=d-Math.sin(j)*i;l=c-Math.cos(j)*i;k=e+Math.sin(j)*i;n=c+Math.cos(j)*i;j=e-Math.sin(j)*i;if(this.ring==null||this.ring.center.angle(this.a1)>this.ring.center.angle(this.a2)&&!(this.ring.center.angle(this.a1)-this.ring.center.angle(this.a2)>Math.PI)||this.ring.center.angle(this.a1)-this.ring.center.angle(this.a2)<-Math.PI){a.moveTo(h,g);a.lineTo(l,k)}else{a.moveTo(o,m);a.lineTo(n,j)}a.stroke()}}else{i=this.a1.distance(this.a2)*b.bonds_saturationWidth_2D/2;j=this.a1.angle(this.a2)+
Math.PI/2;h=c-Math.cos(j)*i;g=e+Math.sin(j)*i;o=c+Math.cos(j)*i;m=e-Math.sin(j)*i;l=d+Math.cos(j)*i;k=f-Math.sin(j)*i;n=d-Math.cos(j)*i;j=f+Math.sin(j)*i;a.beginPath();a.moveTo(h,g);a.lineTo(n,j);a.moveTo(o,m);a.lineTo(l,k);a.stroke()}break;case 3:i=this.a1.distance(this.a2)*b.bonds_saturationWidth_2D;j=this.a1.angle(this.a2)+Math.PI/2;h=c-Math.cos(j)*i;g=e+Math.sin(j)*i;o=c+Math.cos(j)*i;m=e-Math.sin(j)*i;l=d+Math.cos(j)*i;k=f-Math.sin(j)*i;n=d-Math.cos(j)*i;j=f+Math.sin(j)*i;a.beginPath();a.moveTo(h,
g);a.lineTo(n,j);a.moveTo(o,m);a.lineTo(l,k);a.moveTo(c,e);a.lineTo(d,f);a.stroke();break}if(this.isHover){e=2*Math.PI;h=(this.a1.angleForStupidCanvasArcs(this.a2)+Math.PI/2)%e;a.strokeStyle="#885110";a.lineWidth=1.2;a.beginPath();f=(h+Math.PI)%e;f%=Math.PI*2;a.arc(this.a1.x,this.a1.y,6,h,f,false);a.stroke();a.beginPath();h+=Math.PI;f=(h+Math.PI)%e;a.arc(this.a2.x,this.a2.y,7,h,f,false);a.stroke()}};
Bond.prototype.render=function(a,b){var c=mat4.translate(a.modelViewMatrix,[this.a1.x,this.a1.y,this.a1.z],[]),d=[this.a2.x-this.a1.x,this.a2.y-this.a1.y,this.a2.z-this.a1.z];b.bonds_useJMOLColors&&vec3.scale(d,0.5);if(this.a1.x==this.a2.x&&this.a1.z==this.a2.z)this.a2.y<this.a1.y&&mat4.rotate(c,Math.PI,[0,0,1]);else{var e=[0,1,0];mat4.rotate(c,vec3.angleFrom(e,d),vec3.cross(e,d,[]))}var f=b.bonds_useJMOLColors?this.a1.distance3D(this.a2)/2:this.a1.distance3D(this.a2);if(f==0)return false;mat4.scale(c,
[b.bonds_cylinderDiameter_3D/2,f,b.bonds_cylinderDiameter_3D/2]);a.material.setTempColors(a,b.bonds_materialAmbientColor_3D,b.bonds_useJMOLColors?ELEMENT[this.a1.label].jmolColor:b.bonds_color,b.bonds_materialSpecularColor_3D,b.bonds_materialShininess_3D);a.bindBuffer(a.ARRAY_BUFFER,a.cylinderBuffer.vertexNormalBuffer);a.vertexAttribPointer(a.shader.vertexNormalAttribute,a.cylinderBuffer.vertexNormalBuffer.itemSize,a.FLOAT,false,0,0);a.bindBuffer(a.ARRAY_BUFFER,a.cylinderBuffer.vertexPositionBuffer);
a.vertexAttribPointer(a.shader.vertexPositionAttribute,a.cylinderBuffer.vertexPositionBuffer.itemSize,a.FLOAT,false,0,0);a.setMatrixUniforms(a.projectionMatrix,c);a.drawArrays(a.TRIANGLE_STRIP,0,a.cylinderBuffer.vertexPositionBuffer.numItems);if(b.bonds_useJMOLColors){c=mat4.translate(a.modelViewMatrix,[this.a2.x,this.a2.y,this.a2.z],[]);vec3.scale(d,-1);if(this.a1.x==this.a2.x&&this.a1.z==this.a2.z)this.a2.y>this.a1.y&&mat4.rotate(c,Math.PI,[0,0,1]);else{e=[0,1,0];mat4.rotate(c,vec3.angleFrom(e,
d),vec3.cross(e,d,[]))}mat4.scale(c,[b.bonds_cylinderDiameter_3D/2,f*1.001,b.bonds_cylinderDiameter_3D/2]);a.material.setTempColors(a,b.bonds_materialAmbientColor_3D,ELEMENT[this.a2.label].jmolColor,b.bonds_materialSpecularColor_3D,b.bonds_materialShininess_3D);a.bindBuffer(a.ARRAY_BUFFER,a.cylinderBuffer.vertexNormalBuffer);a.vertexAttribPointer(a.shader.vertexNormalAttribute,a.cylinderBuffer.vertexNormalBuffer.itemSize,a.FLOAT,false,0,0);a.bindBuffer(a.ARRAY_BUFFER,a.cylinderBuffer.vertexPositionBuffer);
a.vertexAttribPointer(a.shader.vertexPositionAttribute,a.cylinderBuffer.vertexPositionBuffer.itemSize,a.FLOAT,false,0,0);a.setMatrixUniforms(a.projectionMatrix,c);a.drawArrays(a.TRIANGLE_STRIP,0,a.cylinderBuffer.vertexPositionBuffer.numItems)}};function Molecule(){this.atoms=[];this.bonds=[];this.rings=[];return this.findRings=true}
Molecule.prototype.draw=function(a,b){if(b.bonds_display==true)for(var c=0,d=this.bonds.length;c<d;c++)this.bonds[c].draw(a,b);if(b.atoms_display==true){c=0;for(d=this.atoms.length;c<d;c++)this.atoms[c].draw(a,b)}};Molecule.prototype.render=function(a,b){if(b.bonds_display==true)for(var c=0,d=this.bonds.length;c<d;c++)this.bonds[c].render(a,b);if(b.atoms_display==true){c=0;for(d=this.atoms.length;c<d;c++)this.atoms[c].render(a,b)}};
Molecule.prototype.getCenter3D=function(){if(this.atoms.length==1)return new Atom("C",this.atoms[0].x,this.atoms[0].y,this.atoms[0].z);for(var a=minY=minZ=Infinity,b=maxY=maxZ=-Infinity,c=0,d=this.atoms.length;c<d;c++){a=Math.min(this.atoms[c].x,a);minY=Math.min(this.atoms[c].y,minY);minZ=Math.min(this.atoms[c].z,minZ);b=Math.max(this.atoms[c].x,b);maxY=Math.max(this.atoms[c].y,maxY);maxZ=Math.max(this.atoms[c].z,maxZ)}return new Atom("C",(b+a)/2,(maxY+minY)/2,(maxZ+minZ)/2)};
Molecule.prototype.getCenter=function(){if(this.atoms.length==1)return new Point(this.atoms[0].x,this.atoms[0].y);for(var a=minY=Infinity,b=maxY=-Infinity,c=0,d=this.atoms.length;c<d;c++){a=Math.min(this.atoms[c].x,a);minY=Math.min(this.atoms[c].y,minY);b=Math.max(this.atoms[c].x,b);maxY=Math.max(this.atoms[c].y,maxY)}return new Point((b+a)/2,(maxY+minY)/2)};
Molecule.prototype.getDimension=function(){if(this.atoms.length==1)return new Point(0,0);for(var a=minY=Infinity,b=maxY=-Infinity,c=0,d=this.atoms.length;c<d;c++){a=Math.min(this.atoms[c].x,a);minY=Math.min(this.atoms[c].y,minY);b=Math.max(this.atoms[c].x,b);maxY=Math.max(this.atoms[c].y,maxY)}return new Point(b-a,maxY-minY)};
Molecule.prototype.check=function(){for(var a=0,b=this.atoms.length;a<b;a++){this.atoms[a].isLone=false;if(this.atoms[a].label=="C"){for(var c=0,d=0,e=this.bonds.length;d<e;d++)if(this.bonds[d].a1==this.atoms[a]||this.bonds[d].a2==this.atoms[a])c++;if(c==0)this.atoms[a].isLone=true}}if(this.findRings){this.rings=(new SSSRFinder(this)).rings;a=0;for(b=this.rings.length;a<b;a++)this.rings[a].setupBonds()}this.sortAtomsByZ();this.sortBondsByZ();this.setupMetaData()};
Molecule.prototype.getAngles=function(a){for(var b=[],c=0,d=this.bonds.length;c<d;c++)if(this.bonds[c].contains(a))b[b.length]=a.angle(this.bonds[c].getNeighbor(a));b.sort();return b};Molecule.prototype.getCoordinationNumber=function(a){for(var b=0,c=0,d=a.length;c<d;c++)b+=a[c].bondOrder;return b};Molecule.prototype.getBonds=function(a){for(var b=[],c=0,d=this.bonds.length;c<d;c++)if(this.bonds[c].contains(a))b[b.length]=this.bonds[c];return b};
Molecule.prototype.sortAtomsByZ=function(){for(var a=1,b=this.atoms.length;a<b;a++)for(var c=a;c>0&&this.atoms[c].z<this.atoms[c-1].z;){var d=this.atoms[c];this.atoms[c]=this.atoms[c-1];this.atoms[c-1]=d;c--}};Molecule.prototype.sortBondsByZ=function(){for(var a=1,b=this.bonds.length;a<b;a++)for(var c=a;c>0&&this.bonds[c].a1.z+this.bonds[c].a2.z<this.bonds[c-1].a1.z+this.bonds[c-1].a2.z;){var d=this.bonds[c];this.bonds[c]=this.bonds[c-1];this.bonds[c-1]=d;c--}};
Molecule.prototype.setupMetaData=function(){for(var a=0,b=this.atoms.length;a<b;a++){var c=this.atoms[a],d=this.getBonds(c),e=this.getAngles(c);c.isHidden=d.length==2&&Math.abs(Math.abs(e[1]-e[0])-Math.PI)<Math.PI/30&&d[0].bondOrder==d[1].bondOrder;c.angleOfLeastInterference=angleBetweenLargest(e)%(Math.PI*2);c.coordinationNumber=this.getCoordinationNumber(d);c.bondNumber=d.length}};
Molecule.prototype.scaleToAverageBondLength=function(a){var b=this.getAverageBondLength();if(b!=0){a=a/b;b=0;for(var c=this.atoms.length;b<c;b++){this.atoms[b].x*=a;this.atoms[b].y*=a}}};Molecule.prototype.getAverageBondLength=function(){if(this.bonds.length==0)return 0;for(var a=0,b=0,c=this.bonds.length;b<c;b++)a+=this.bonds[b].getLength();a/=this.bonds.length;return a};function Spectrum(){this.data=[];this.yUnit=this.xUnit=this.title=null;return this.continuous=true}
Spectrum.prototype.draw=function(a,b,c,d){var e=5,f=0,h=0;a.fillStyle=b.text_color;a.textAlign="center";a.textBaseline="alphabetic";a.font=b.getFontString(b.text_font_size,b.text_font_families);if(this.xUnit){h+=b.text_font_size;a.fillText(this.xUnit,c/2,d-2)}if(this.yUnit&&b.plots_showYAxis){f+=b.text_font_size;a.save();a.translate(b.text_font_size,d/2);a.rotate(-Math.PI/2);a.fillText(this.yUnit,0,0);a.restore()}if(this.title!=null){e+=b.text_font_size;a.fillText(this.title,c/2,b.text_font_size)}h+=
5+b.text_font_size;if(b.plots_showYAxis)f+=5+a.measureText("0.0").width;if(b.plots_showGrid){a.strokeStyle=b.plots_gridColor;a.lineWidth=b.plots_gridLineWidth;a.strokeRect(f,e,c-f,d-h-e)}a.textAlign="center";a.textBaseline="top";for(var g=(this.maxX-this.minX)/10,i=0.0010;i<g;)i*=10;var j=0;for(g=0;g<=this.maxX;g+=i/2){var l=this.getTransformedX(g,b,c,f);if(l>f){a.strokeStyle="black";a.lineWidth=1;if(j%2==0){a.beginPath();a.moveTo(l,d-h);a.lineTo(l,d-h+2);a.stroke();for(var k=g.toFixed(5);k.charAt(k.length-
1)=="0";)k=k.substring(0,k.length-1);if(k.charAt(k.length-1)==".")k=k.substring(0,k.length-1);a.fillText(k,l,d-h+2);if(b.plots_showGrid){a.strokeStyle=b.plots_gridColor;a.lineWidth=b.plots_gridLineWidth;a.beginPath();a.moveTo(l,d-h);a.lineTo(l,e);a.stroke()}}else{a.beginPath();a.moveTo(l,d-h);a.lineTo(l,d-h+2);a.stroke()}}j++}if(b.plots_showYAxis){a.textAlign="right";a.textBaseline="middle";for(g=0;g<=1;g+=0.1){j=e+(d-h-e)*(1-g*b.scale);if(j>e){a.strokeStyle="black";a.lineWidth=1;a.beginPath();a.moveTo(f,
j);a.lineTo(f-3,j);a.stroke();if(b.plots_showGrid){a.strokeStyle=b.plots_gridColor;a.lineWidth=b.plots_gridLineWidth;a.beginPath();a.moveTo(f,j);a.lineTo(c,j);a.stroke()}a.fillText(g.toFixed(1),f-3,j)}}}a.strokeStyle="black";a.lineWidth=1;a.beginPath();a.moveTo(c,d-h);a.lineTo(f,d-h);b.plots_showYAxis&&a.lineTo(f,e);a.stroke();a.strokeStyle=b.plots_color;a.lineWidth=b.plots_width;i=[];a.beginPath();if(this.continuous){var n=false;g=0;for(k=this.data.length;g<k;g++){l=this.getTransformedX(this.data[g].x,
b,c,f);if(l>=f&&l<c){j=this.getTransformedY(this.data[g].y,b,d,h,e);if(b.plots_showIntegration)i[i.length]=new Point(this.data[g].x,this.data[g].y);if(!n){a.moveTo(l,j);n=true}a.lineTo(l,j)}else if(n)break}}else{g=0;for(k=this.data.length;g<k;g++){l=this.getTransformedX(this.data[g].x,b,c,f);if(l>=f&&l<c){a.moveTo(l,d-h);a.lineTo(l,this.getTransformedY(this.data[g].y,b,d,h,e))}}}a.stroke();if(b.plots_showIntegration){a.strokeStyle=b.plots_integrationColor;a.lineWidth=b.plots_integrationLineWidth;
a.beginPath();g=i[1].x>i[0].x;if(this.flipXAxis&&!g||!this.flipXAxis&&g){for(g=i.length-2;g>=0;g--)i[g].y+=i[g+1].y;n=i[0].y}else{g=1;for(k=i.length;g<k;g++)i[g].y+=i[g-1].y;n=i[i.length-1].y}g=0;for(k=i.length;g<k;g++){l=this.getTransformedX(i[g].x,b,c,f);j=this.getTransformedY(i[g].y/n,b,d,h,e);g==0?a.moveTo(l,j):a.lineTo(l,j)}a.stroke()}memoryOffsetLeft=f;memoryFlipXAxis=b.plots_flipXAxis};Spectrum.prototype.getTransformedY=function(a,b,c,d,e){return e+(c-d-e)*(1-a*b.scale)};
Spectrum.prototype.getTransformedX=function(a,b,c,d){a=d+(a-this.minX)/(this.maxX-this.minX)*(c-d);if(b.plots_flipXAxis)a=c+d-a;return a};Spectrum.prototype.getInverseTransformedX=function(a,b,c){if(memoryFlipXAxis)a=b+c-a;return(a-c)*(this.maxX-this.minX)/(b-c)+this.minX};
Spectrum.prototype.setup=function(){for(var a=Number.MAX_VALUE,b=Number.MIN_VALUE,c=Number.MIN_VALUE,d=0,e=this.data.length;d<e;d++){a=Math.min(a,this.data[d].x);b=Math.max(b,this.data[d].x);c=Math.max(c,this.data[d].y)}if(this.continuous){this.minX=a;this.maxX=b}else{this.minX=a-1;this.maxX=b+1}d=0;for(e=this.data.length;d<e;d++)this.data[d].y/=c};
Spectrum.prototype.zoom=function(a,b,c){a=this.getInverseTransformedX(a,c,memoryOffsetLeft);b=this.getInverseTransformedX(b,c,memoryOffsetLeft);this.minX=Math.min(a,b);this.maxX=Math.max(a,b)};function Cube(){}
Cube.prototype.generate=function(a){this.vertexPositionBuffer=a.createBuffer();a.bindBuffer(a.ARRAY_BUFFER,this.vertexPositionBuffer);vertices=[-1,-1,1,1,-1,1,1,1,1,-1,1,1,-1,-1,-1,-1,1,-1,1,1,-1,1,-1,-1,-1,1,-1,-1,1,1,1,1,1,1,1,-1,-1,-1,-1,1,-1,-1,1,-1,1,-1,-1,1,1,-1,-1,1,1,-1,1,1,1,1,-1,1,-1,-1,-1,-1,-1,1,-1,1,1,-1,1,-1];a.bufferData(a.ARRAY_BUFFER,new Float32Array(vertices),a.STATIC_DRAW);this.vertexPositionBuffer.itemSize=3;this.vertexPositionBuffer.numItems=24;this.vertexColorBuffer=a.createBuffer();
a.bindBuffer(a.ARRAY_BUFFER,this.vertexColorBuffer);var b=[[1,0,0,1],[1,1,0,1],[0,1,0,1],[1,0.5,0.5,1],[1,0,1,1],[0,0,1,1]],c=[];for(var d in b)for(var e=b[d],f=0;f<4;f++)c=c.concat(e);a.bufferData(a.ARRAY_BUFFER,new Float32Array(c),a.STATIC_DRAW);this.vertexColorBuffer.itemSize=4;this.vertexColorBuffer.numItems=24;this.vertexNormalBuffer=a.createBuffer();a.bindBuffer(a.ARRAY_BUFFER,this.vertexNormalBuffer);a.bufferData(a.ARRAY_BUFFER,new Float32Array([0,0,1,0,0,1,0,0,1,0,0,1,0,0,-1,0,0,-1,0,0,-1,
0,0,-1,0,1,0,0,1,0,0,1,0,0,1,0,0,-1,0,0,-1,0,0,-1,0,0,-1,0,1,0,0,1,0,0,1,0,0,1,0,0,-1,0,0,-1,0,0,-1,0,0,-1,0,0]),a.STATIC_DRAW);this.vertexNormalBuffer.itemSize=3;this.vertexNormalBuffer.numItems=24;this.vertexIndexBuffer=a.createBuffer();a.bindBuffer(a.ELEMENT_ARRAY_BUFFER,this.vertexIndexBuffer);a.bufferData(a.ELEMENT_ARRAY_BUFFER,new Uint16Array([0,1,2,0,2,3,4,5,6,4,6,7,8,9,10,8,10,11,12,13,14,12,14,15,16,17,18,16,18,19,20,21,22,20,22,23]),a.STATIC_DRAW);this.vertexIndexBuffer.itemSize=1;this.vertexIndexBuffer.numItems=
36};function Cylinder(){}
Cylinder.prototype.generate=function(a,b,c,d){for(var e=[],f=[],h=0;h<d;h++){var g=h*2*Math.PI/d,i=Math.cos(g);g=Math.sin(g);f.push(i,0,g);e.push(b*i,0,b*g);f.push(i,0,g);e.push(b*i,c,b*g)}f.push(1,0,0);e.push(b,0,0);f.push(1,0,0);e.push(b,c,0);this.vertexNormalBuffer=a.createBuffer();a.bindBuffer(a.ARRAY_BUFFER,this.vertexNormalBuffer);a.bufferData(a.ARRAY_BUFFER,new Float32Array(f),a.STATIC_DRAW);this.vertexNormalBuffer.itemSize=3;this.vertexNormalBuffer.numItems=f.length/3;this.vertexPositionBuffer=
a.createBuffer();a.bindBuffer(a.ARRAY_BUFFER,this.vertexPositionBuffer);a.bufferData(a.ARRAY_BUFFER,new Float32Array(e),a.STATIC_DRAW);this.vertexPositionBuffer.itemSize=3;this.vertexPositionBuffer.numItems=e.length/3};function Light(a,b,c){this.diffuseRGB=[parseInt(a.substring(1,3),16)/255,parseInt(a.substring(3,5),16)/255,parseInt(a.substring(5,7),16)/255];this.specularRGB=[parseInt(b.substring(1,3),16)/255,parseInt(b.substring(3,5),16)/255,parseInt(b.substring(5,7),16)/255];this.direction=c}
Light.prototype.lightScene=function(a){a.uniform3f(a.getUniformLocation(a.program,"u_light.diffuse_color"),this.diffuseRGB[0],this.diffuseRGB[1],this.diffuseRGB[2]);a.uniform3f(a.getUniformLocation(a.program,"u_light.specular_color"),this.specularRGB[0],this.specularRGB[1],this.specularRGB[2]);var b=vec3.create(this.direction);vec3.normalize(b);vec3.negate(b);a.uniform3f(a.getUniformLocation(a.program,"u_light.direction"),b[0],b[1],b[2]);var c=[0,0,0];b=[c[0]+b[0],c[1]+b[1],c[2]+b[2]];c=vec3.length(b);
if(c==0)b=[0,0,1];else vec3.scale(1/c);a.uniform3f(a.getUniformLocation(a.program,"u_light.half_vector"),b[0],b[1],b[2])};function Material(a,b,c,d){this.ambientColor=a;this.diffuseColor=b;this.specularColor=c;this.shininess=d}Material.prototype.setup=function(a){this.setTempColors(a,this.ambientColor,this.diffuseColor,this.specularColor,this.shininess)};
Material.prototype.setTempColors=function(a,b,c,d,e){a.uniform3f(a.getUniformLocation(a.program,"u_material.ambient_color"),parseInt(b.substring(1,3),16)/255,parseInt(b.substring(3,5),16)/255,parseInt(b.substring(5,7),16)/255);a.uniform3f(a.getUniformLocation(a.program,"u_material.diffuse_color"),parseInt(c.substring(1,3),16)/255,parseInt(c.substring(3,5),16)/255,parseInt(c.substring(5,7),16)/255);a.uniform3f(a.getUniformLocation(a.program,"u_material.specular_color"),parseInt(d.substring(1,3),16)/
255,parseInt(d.substring(3,5),16)/255,parseInt(d.substring(5,7),16)/255);a.uniform1f(a.getUniformLocation(a.program,"u_material.shininess"),e)};function Shader(){}
Shader.prototype.init=function(a){var b=this.getShader(a,"vertex-shader");if(b==null)b=this.loadDefaultVertexShader(a);var c=this.getShader(a,"fragment-shader");if(c==null)c=this.loadDefaultFragmentShader(a);a.attachShader(a.program,b);a.attachShader(a.program,c);a.linkProgram(a.program);a.getProgramParameter(a.program,a.LINK_STATUS)||alert("Could not initialize shaders!");a.useProgram(a.program);this.vertexPositionAttribute=a.getAttribLocation(a.program,"a_vertex_position");a.enableVertexAttribArray(this.vertexPositionAttribute);
this.vertexNormalAttribute=a.getAttribLocation(a.program,"a_vertex_normal");a.enableVertexAttribArray(this.vertexNormalAttribute)};
Shader.prototype.getShader=function(a,b){var c=document.getElementById(b);if(!c)return null;for(var d=[],e=c.firstChild;e;){e.nodeType==3&&d.push(e.textContent);e=e.nextSibling}if(c.type=="x-shader/x-fragment")c=a.createShader(a.FRAGMENT_SHADER);else if(c.type=="x-shader/x-vertex")c=a.createShader(a.VERTEX_SHADER);else return null;a.shaderSource(c,d.join(""));a.compileShader(c);if(!a.getShaderParameter(c,a.COMPILE_STATUS)){alert(a.getShaderInfoLog(c));return null}return c};
Shader.prototype.loadDefaultVertexShader=function(a){var b=[];b.push("#ifdef GL_ES\n");b.push("precision highp float;\n");b.push("#endif\n");b.push("struct Light");b.push("{");b.push("vec3 diffuse_color;");b.push("vec3 specular_color;");b.push("vec3 direction;");b.push("vec3 half_vector;");b.push("};");b.push("struct Material");b.push("{");b.push("vec3 ambient_color;");b.push("vec3 diffuse_color;");b.push("vec3 specular_color;");b.push("float shininess;");b.push("};");b.push("attribute vec3 a_vertex_position;");
b.push("attribute vec3 a_vertex_normal;");b.push("uniform Light u_light;");b.push("uniform Material u_material;");b.push("uniform mat4 u_model_view_matrix;");b.push("uniform mat4 u_projection_matrix;");b.push("uniform mat4 u_normal_matrix;");b.push("varying vec4 v_diffuse;");b.push("varying vec4 v_ambient;");b.push("varying vec3 v_normal;");b.push("varying vec3 v_light_direction;");b.push("void main(void)");b.push("{");b.push("v_normal = normalize((u_normal_matrix * vec4(a_vertex_normal, 1.0)).xyz);");
b.push("vec4 diffuse = vec4(u_light.diffuse_color, 1.0);");b.push("v_light_direction = u_light.direction;");b.push("v_ambient = vec4(u_material.ambient_color, 1.0);");b.push("v_diffuse = vec4(u_material.diffuse_color, 1.0) * diffuse;");b.push("gl_Position = u_projection_matrix * u_model_view_matrix * vec4(a_vertex_position, 1.0);");b.push("}");var c=a.createShader(a.VERTEX_SHADER);a.shaderSource(c,b.join(""));a.compileShader(c);if(!a.getShaderParameter(c,a.COMPILE_STATUS)){alert(a.getShaderInfoLog(c));
return null}return c};
Shader.prototype.loadDefaultFragmentShader=function(a){var b=[];b.push("#ifdef GL_ES\n");b.push("precision highp float;\n");b.push("#endif\n");b.push("struct Light");b.push("{");b.push("vec3 diffuse_color;");b.push("vec3 specular_color;");b.push("vec3 direction;");b.push("vec3 half_vector;");b.push("};");b.push("struct Material");b.push("{");b.push("vec3 ambient_color;");b.push("vec3 diffuse_color;");b.push("vec3 specular_color;");b.push("float shininess;");b.push("};");b.push("uniform Light u_light;");b.push("uniform Material u_material;");
b.push("varying vec4 v_diffuse;");b.push("varying vec4 v_ambient;");b.push("varying vec3 v_normal;");b.push("varying vec3 v_light_direction;");b.push("void main(void)");b.push("{");b.push("float nDotL = max(dot(v_normal, v_light_direction), 0.0);");b.push("vec4 color = vec4(v_diffuse.rgb*nDotL, v_diffuse.a);");b.push("float nDotHV = max(dot(v_normal, u_light.half_vector), 0.0);");b.push("vec4 specular = vec4(u_material.specular_color * u_light.specular_color, 1.0);");b.push("color+=vec4(specular.rgb * pow(nDotHV, u_material.shininess), specular.a);");
b.push("gl_FragColor = color+v_ambient;");b.push("}");var c=a.createShader(a.FRAGMENT_SHADER);a.shaderSource(c,b.join(""));a.compileShader(c);if(!a.getShaderParameter(c,a.COMPILE_STATUS)){alert(a.getShaderInfoLog(c));return null}return c};function Sphere(){}
Sphere.prototype.generate=function(a,b,c,d){for(var e=[],f=[],h=0;h<=c;h++){var g=h*Math.PI/c,i=Math.sin(g),j=Math.cos(g);for(g=0;g<=d;g++){var l=g*2*Math.PI/d,k=Math.sin(l);l=Math.cos(l)*i;var n=j;k=k*i;f.push(l);f.push(n);f.push(k);e.push(b*l);e.push(b*n);e.push(b*k)}}b=[];d+=1;for(h=0;h<c;h++)for(g=0;g<d;g++){i=h*d+g%d;j=i+d;b.push(i);b.push(j);b.push(i+1);if(g<d-1){b.push(j);b.push(j+1);b.push(i+1)}}this.vertexNormalBuffer=a.createBuffer();a.bindBuffer(a.ARRAY_BUFFER,this.vertexNormalBuffer);
a.bufferData(a.ARRAY_BUFFER,new Float32Array(f),a.STATIC_DRAW);this.vertexNormalBuffer.itemSize=3;this.vertexNormalBuffer.numItems=f.length/3;this.vertexPositionBuffer=a.createBuffer();a.bindBuffer(a.ARRAY_BUFFER,this.vertexPositionBuffer);a.bufferData(a.ARRAY_BUFFER,new Float32Array(e),a.STATIC_DRAW);this.vertexPositionBuffer.itemSize=3;this.vertexPositionBuffer.numItems=e.length/3;this.vertexIndexBuffer=a.createBuffer();a.bindBuffer(a.ELEMENT_ARRAY_BUFFER,this.vertexIndexBuffer);a.bufferData(a.ELEMENT_ARRAY_BUFFER,
new Uint16Array(b),a.STREAM_DRAW);this.vertexIndexBuffer.itemSize=1;this.vertexIndexBuffer.numItems=b.length};function ValidateMolecule(a){if(a.q.value.match(/^$|^ +$/)){alert("You must enter a molecule value.");return false}a.submit();return true}
function GetMolFromFrame(a,b){if(b){var c=document.getElementById(a).contentDocument.body.innerHTML;if(c!="")if(c.match("^ChemDoodle Web Components Query Error.|^File Error."))alert(c);else try{c=readMOL(c);if(c==null||c.atoms.length==0)alert("Invalid data found. Please input a valid MOL or SDF file.");removeHydrogens(c);b.loadMolecule(c)}catch(d){alert("Invalid data found. Please input a valid MOL or SDF file.")}}}
function Get3DMolFromFrame(a,b){if(b){var c=document.getElementById(a).contentDocument.body.innerHTML;if(c.match("^ChemDoodle Web Components Query Error.|^File Error."))alert(c);else{c=readMOL(c,1);b.loadMolecule(c)}}}function GetPdbFromFrameDEMO(a,b){if(b){var c=document.getElementById(a).contentDocument.body.innerHTML;c.match("^ChemDoodle Web Components Query Error.")?alert(c):b.loadMolecule(readPDB(c))}}
function readMOL(a,b){var c=default_bondLength_2D;if(b)default_bondLength_2D=b;var d=new Molecule;if(a==null||a.length==0)return d;var e=a.split("\n"),f=e[3],h=parseInt(parseInt(f.substring(0,3)));f=parseInt(parseInt(f.substring(3,6)));for(var g=0;g<h;g++){var i=e[4+g];d.atoms[g]=new Atom(i.substring(31,34),parseFloat(i.substring(0,10))*default_bondLength_2D,-parseFloat(i.substring(10,20))*default_bondLength_2D,parseFloat(i.substring(20,30))*default_bondLength_2D);switch(parseInt(i.substring(36,39))){case 1:d.atoms[g].charge=
3;break;case 2:d.atoms[g].charge=2;break;case 3:d.atoms[g].charge=1;break;case 5:d.atoms[g].charge=-1;break;case 6:d.atoms[g].charge=-2;break;case 7:d.atoms[g].charge=-3;break}}for(g=0;g<f;g++){i=e[4+h+g];var j=parseInt(i.substring(6,9)),l=parseInt(i.substring(9,12));if(j>3)switch(j){case 4:j=1.5;break;default:j=1;break}i=new Bond(d.atoms[parseInt(i.substring(0,3))-1],d.atoms[parseInt(i.substring(3,6))-1],j);switch(l){case 3:i.stereo=BOND_STEREO_AMBIGUOUS;break;case 1:i.stereo=BOND_STEREO_PROTRUDING;
break;case 6:i.stereo=BOND_STEREO_RECESSED;break}d.bonds[g]=i}if(b)default_bondLength_2D=c;return d}
function writeMOL(a){var b="Molecule from ChemDoodle Web Components\n\nhttp://www.ichemlabs.com\n";b=b+fit(a.atoms.length.toString(),3)+fit(a.bonds.length.toString(),3)+"  0  0  0  0            999 v2000\n";for(var c=a.getCenter(),d=0,e=a.atoms.length;d<e;d++){var f=a.atoms[d],h="  0";if(f.charge!=0)switch(f.charge){case 3:h="  1";break;case 2:h="  2";break;case 1:h="  3";break;case -1:h="  5";break;case -2:h="  6";break;case -3:h="  7";break}b=b+fit(((f.x-c.x)/default_bondLength_2D).toFixed(4),10)+
fit((-(f.y-c.y)/default_bondLength_2D).toFixed(4),10)+fit((f.z/default_bondLength_2D).toFixed(4),10)+" "+fit(f.label,3)+" 0"+h+"  0  0  0  0\n"}d=0;for(e=a.bonds.length;d<e;d++){c=a.bonds[d];f=0;if(c.stereo==BOND_STEREO_AMBIGUOUS)f=3;else if(c.stereo==BOND_STEREO_PROTRUDING)f=1;else if(c.stereo==BOND_STEREO_RECESSED)f=6;b=b+fit((indexOf(a.atoms,c.a1)+1).toString(),3)+fit((indexOf(a.atoms,c.a2)+1).toString(),3)+fit(c.bondOrder.toString(),3)+"  "+f+"     0  0\n"}b+="M  END";return b}
function fit(a,b){for(var c=a.length,d="",e=0;e<b-c;e++)d+=" ";return d+a}
function readPDB(a,b){var c=new Molecule;if(a==null||a.length==0)return c;var d=a.split("\n"),e=getPointsPerAngstrom();if(b)e=b;for(var f=0,h=d.length;f<h;f++){var g=d[f];if(g.indexOf("ATOM")==0||g.indexOf("HETATM")==0)c.atoms[c.atoms.length]=new Atom(g.substring(76,78),parseFloat(g.substring(30,38))*e,-parseFloat(g.substring(46,54))*e,parseFloat(g.substring(38,46)*e))}b?deduceCovalentBonds(c,b):deduceCovalentBonds(c);return c}
var SQZ_HASH={"@":0,A:1,B:2,C:3,D:4,E:5,F:6,G:7,H:8,I:9,a:-1,b:-2,c:-3,d:-4,e:-5,f:-6,g:-7,h:-8,i:-9},DIF_HASH={"%":0,J:1,K:2,L:3,M:4,N:5,O:6,P:7,Q:8,R:9,j:-1,k:-2,l:-3,m:-4,n:-5,o:-6,p:-7,q:-8,r:-9},DUP_HASH={S:1,T:2,U:3,V:4,W:5,X:6,Y:7,Z:8,s:9};
function readJCAMP(a){this.isBreak=function(p){return SQZ_HASH[p]!=null||DIF_HASH[p]!=null||DUP_HASH[p]!=null||p==" "||p=="-"||p=="+"};this.getValue=function(p,z){var t=p.charAt(0),u=p.substring(1);if(SQZ_HASH[t]!=null)return parseFloat(SQZ_HASH[t]+u);else if(DIF_HASH[t]!=null)return parseFloat(DIF_HASH[t]+u)+z;return parseFloat(u)};var b=new Spectrum;if(a==null||a.length==0)return b;a=a.split("\n");for(var c=[],d,e,f,h,g=1,i=1,j=0,l=a.length;j<l;j++){g=$.trim(a[j]);if(g.indexOf("$$")!=-1)g=g.substring(0,
g.indexOf("$$"));if(c.length==0||!a[j].startsWith("##")){c.length!=0&&c.push("\n");c.push($.trim(g))}else{var k=c.join("");c=[g];if(k.startsWith("##TITLE="))b.title=$.trim(k.substring(8));else if(k.startsWith("##XUNITS="))b.xUnit=$.trim(k.substring(9));else if(k.startsWith("##YUNITS="))b.yUnit=$.trim(k.substring(9));else if(!k.startsWith("##XYPAIRS="))if(k.startsWith("##FIRSTX="))e=parseFloat($.trim(k.substring(9)));else if(k.startsWith("##LASTX="))d=parseFloat($.trim(k.substring(8)));else if(k.startsWith("##FIRSTY="))f=
parseFloat($.trim(k.substring(9)));else if(k.startsWith("##NPOINTS="))h=parseFloat($.trim(k.substring(10)));else if(k.startsWith("##XFACTOR="))g=parseFloat($.trim(k.substring(10)));else if(k.startsWith("##YFACTOR="))i=parseFloat($.trim(k.substring(10)));else if(k.startsWith("##XYDATA=")){g=k.split("\n");var n=(d-e)/(h-1),o=e-n,m=f,r=0,x;k=1;for(var v=g.length;k<v;k++){var s=[];m=$.trim(g[k]);c=[];for(var q=0,w=m.length;q<w;q++)if(this.isBreak(m.charAt(q))){if(c.length>0&&!(c.length==1&&c[0]==" "))s[s.length]=
c.join("");c=[m.charAt(q)]}else c.push(m.charAt(q));s[s.length]=c.join("");q=1;for(w=s.length;q<w;q++){m=s[q];if(DUP_HASH[m.charAt(0)]!=null)for(var A=parseInt(DUP_HASH[m.charAt(0)]+m.substring(1))-1,y=0;y<A;y++){o+=n;r=this.getValue(x,r);m=r*i;b.data[b.data.length-1]=new Point(o,m)}else{x=m;o+=n;r=this.getValue(m,r);m=r*i;b.data[b.data.length]=new Point(o,m)}}}}else if(k.startsWith("##PEAK TABLE=")){b.continuous=false;g=k.split("\n");k=1;for(v=g.length;k<v;k++){n=g[k].split(",");b.data[b.data.length]=
new Point(parseInt($.trim(n[0])),parseInt($.trim(n[1])))}}}}b.setup();return b}function angleBetweenLargest(a){if(a.length==0)return 0;if(a.length==1)return a[0]+Math.PI;for(var b=0,c=0,d=0,e=a.length-1;d<e;d++){var f=a[d+1]-a[d];if(f>b){b=f;c=(a[d+1]+a[d])/2}}d=a[0]+Math.PI*2-a[a.length-1];if(d>b){c=a[0]-d/2;if(c<0)c+=Math.PI*2}return c}function isBetween(a,b,c){return a>=b&&a<=c}
function getRGB(a,b){return[parseInt(a.substring(1,3),16)/255*b,parseInt(a.substring(3,5),16)/255*b,parseInt(a.substring(5,7),16)/255*b]}function supports_canvas(){return!!document.createElement("canvas").getContext}function supports_canvas_text(){if(!supports_canvas())return false;return typeof document.createElement("canvas").getContext("2d").fillText=="function"}
function alertBrowserIncompatibility(){if(!supports_canvas_text()){if($.browser.msie&&$.browser.version>="6"){good=true;alert("ChemDoodle Web Components require Google Chrome Frame to run in Internet Explorer. Please install Google Chrome Frame and then restart your browser.\n\nhttp://code.google.com/chrome/chromeframe/")}good||alert("ChemDoodle Web Components are best viewed in the following browsers with minimum versions listed. Please use one of the following or update your browser for the best experience.\n\nGoogle Chrome 2+ (Windows)\nApple Safari 4+ (Windows, Mac)\nMozilla Firefox 3.5+ (Windows, Mac, Linux)\nOpera 10.5+ (Windows, Mac, Linux)\nInternet Explorer 6+ (Windows)")}}
;