(function($,aa,ba,r,ca,E,M,v,A,x,n,da,z,ea,P,N,L,H,fa,I,T,ga,U,V,W,ha,O,X,Y,ia,ja,ka,Q,la,ma,na,oa,R,Z,pa,qa,ra,sa,ta,ua,va,wa,xa,ya,za,Aa,Ba,Ca,Da,Ea,Fa,e,g){E("J.adapter.smarter");v(["JU.P3"],"J.adapter.smarter.XtalSymmetry","java.lang.Boolean $.Float java.util.Hashtable JU.BS $.Lst $.M3 $.M4 $.P3i $.PT $.SB $.V3 J.adapter.smarter.Atom JU.BSUtil $.Logger".split(" "),function(){c$=x(function(){this.baseUnitCell=this.notionalUnitCell=this.symmetry=this.acr=this.asc=null;this.symmetryRange=0;this.centroidPacked=
this.doCentroidUnitCell=!1;this.packingError=0;this.filterSymop=null;this.applySymmetryToBonds=!1;this.trajectoryUnitCells=this.matSupercell=this.ptSupercell=this.latticeCells=null;this.doNormalize=!0;this.doPackUnitCell=!1;this.baseSymmetry=null;this.rmaxz=this.rmaxy=this.rmaxx=this.rminz=this.rminy=this.rminx=0;this.maxXYZ0=this.minXYZ0=this.maxXYZ=this.minXYZ=this.unitCellOffset=this.ptOffset=null;this.checkAll=!1;this.bondCount0=0;this.dtype=3;this.unitCellTranslations=null;this.latticeOp=0;this.latticeOnly=
!1;this.firstSymmetryAtom=this.noSymmetryCount=0;this.mTemp=this.ptTemp=null;this.nVib=0;A(this,arguments)},J.adapter.smarter,"XtalSymmetry");I(c$,function(){this.notionalUnitCell=H(6,0);this.ptOffset=new JU.P3});z(c$,function(){});e(c$,"set",function(a){this.acr=a;this.asc=a.asc;this.getSymmetry();return this},"J.adapter.smarter.AtomSetCollectionReader");e(c$,"getSymmetry",function(){return null==this.symmetry?this.symmetry=this.acr.getInterface("JS.Symmetry"):this.symmetry});e(c$,"setSymmetry",
function(a){return this.symmetry=a},"J.api.SymmetryInterface");e(c$,"setSymmetryRange",function(a){this.symmetryRange=a;this.asc.setInfo("symmetryRange",Float.$valueOf(a))},"~N");e(c$,"setLatticeCells",function(){this.latticeCells=this.acr.latticeCells;var a=555>=this.latticeCells[0]&&555<=this.latticeCells[1]&&(0==this.latticeCells[2]||1==this.latticeCells[2]||-1==this.latticeCells[2]);this.doNormalize=0!=this.latticeCells[0]&&(!a||1==this.latticeCells[2]);this.applySymmetryToBonds=this.acr.applySymmetryToBonds;
this.doPackUnitCell=this.acr.doPackUnitCell;this.doCentroidUnitCell=this.acr.doCentroidUnitCell;this.centroidPacked=this.acr.centroidPacked;this.filterSymop=this.acr.filterSymop;null==this.acr.strSupercell&&this.setSupercellFromPoint(this.acr.ptSupercell)});e(c$,"setSupercellFromPoint",function(a){this.ptSupercell=a;null==a?this.matSupercell=null:(this.matSupercell=new JU.M4,this.matSupercell.m00=a.x,this.matSupercell.m11=a.y,this.matSupercell.m22=a.z,this.matSupercell.m33=1,JU.Logger.info("Using supercell \n"+
this.matSupercell))},"JU.P3");e(c$,"setNotionalUnitCell",function(a,b,c){this.notionalUnitCell=H(a.length,0);this.unitCellOffset=c;for(var d=0;d<a.length;d++)this.notionalUnitCell[d]=a[d];this.asc.haveUnitCell=!0;this.asc.setCurrentModelInfo("notionalUnitcell",this.notionalUnitCell);this.asc.isTrajectory&&(null==this.trajectoryUnitCells&&(this.trajectoryUnitCells=new JU.Lst,this.asc.setInfo("unitCells",this.trajectoryUnitCells)),this.trajectoryUnitCells.addLast(this.notionalUnitCell));this.asc.setGlobalBoolean(2);
this.getSymmetry().setUnitCell(this.notionalUnitCell,!1);null!=c&&(this.symmetry.setOffsetPt(c),this.asc.setCurrentModelInfo("unitCellOffset",c));null!=b&&(this.symmetry.initializeOrientation(b),this.asc.setCurrentModelInfo("matUnitCellOrientation",b))},"~A,JU.M3,JU.P3");e(c$,"addSpaceGroupOperation",function(a,b){b&&this.setLatticeCells();this.symmetry.setSpaceGroup(this.doNormalize);return this.symmetry.addSpaceGroupOperation(a,0)},"~S,~B");e(c$,"setLatticeParameter",function(a){this.symmetry.setSpaceGroup(this.doNormalize);
this.symmetry.setLattice(a)},"~N");e(c$,"applySymmetryFromReader",function(a){this.asc.setCoordinatesAreFractional(this.acr.iHaveFractionalCoordinates);this.setNotionalUnitCell(this.acr.notionalUnitCell,this.acr.matUnitCellOrientation,this.acr.unitCellOffset);this.setAtomSetSpaceGroupName(this.acr.sgName);this.setSymmetryRange(this.acr.symmetryRange);if(this.acr.doConvertToFractional||this.acr.fileCoordinatesAreFractional){this.setLatticeCells();var b=!0;if(this.acr.ignoreFileSpaceGroupName||!this.acr.iHaveSymmetryOperators){if(!this.acr.merging||
null==a)a=this.acr.getNewSymmetry();b=a.createSpaceGroup(this.acr.desiredSpaceGroupIndex,0<=this.acr.sgName.indexOf("!")?"P1":this.acr.sgName,this.acr.notionalUnitCell)}else this.acr.doPreSymmetry(),a=null;this.packingError=this.acr.packingError;b&&(null!=a&&this.symmetry.setSpaceGroupFrom(a),this.applySymmetryLattice(this.acr.ms,this.acr.strSupercell),null!=a&&null==this.filterSymop&&this.setAtomSetSpaceGroupName(a.getSpaceGroupName()))}if(this.acr.iHaveFractionalCoordinates&&this.acr.merging&&null!=
a){for(var b=this.asc.atoms,c=this.asc.getLastAtomSetAtomIndex(),d=this.asc.ac;c<d;c++)a.toCartesian(b[c],!0);this.asc.setCoordinatesAreFractional(!1);this.acr.addVibrations=!1}return this.symmetry},"J.api.SymmetryInterface");e(c$,"setAtomSetSpaceGroupName",function(a){this.asc.setCurrentModelInfo("spaceGroup",a+"")},"~S");e(c$,"applySymmetryLattice",function(a,b){if(this.asc.coordinatesAreFractional&&null!=this.symmetry.getSpaceGroup()){var c=this.latticeCells[0],d=this.latticeCells[1],h=Math.abs(this.latticeCells[2]);
this.firstSymmetryAtom=this.asc.getLastAtomSetAtomIndex();var m=null;this.rminx=this.rminy=this.rminz=3.4028235E38;this.rmaxx=this.rmaxy=this.rmaxz=-3.4028235E38;var f=null,e=null;this.nVib=0;var j=null,l=null,p=null;this.baseSymmetry=this.symmetry;if(null!=b&&0<=b.indexOf(",")&&(f=this.symmetry.getV0abc(b),null!=f)){this.minXYZ=new JU.P3i;this.maxXYZ=JU.P3i.new3(c,d,h);this.symmetry.setMinMaxLatticeParameters(this.minXYZ,this.maxXYZ);var e=JU.P3.newP(f[0]),j=JU.P3.newP(f[1]),l=JU.P3.newP(f[2]),p=
JU.P3.newP(f[3]),k=new JU.P3,g=new JU.P3,q=new JU.P3;this.acr.forcePacked&&(k.setT(j),g.setT(l),q.setT(p),k.scale(this.packingError),g.scale(this.packingError),q.scale(this.packingError));f[0].scaleAdd2(this.minXYZ.x,j,f[0]);f[0].scaleAdd2(this.minXYZ.y,l,f[0]);f[0].scaleAdd2(this.minXYZ.z,p,f[0]);f[0].sub(k);f[0].sub(g);f[0].sub(q);var t=JU.P3.newP(f[0]);this.symmetry.toFractional(t,!0);this.setSymmetryMinMax(t);f[1].scale(this.maxXYZ.x-this.minXYZ.x);f[2].scale(this.maxXYZ.y-this.minXYZ.y);f[3].scale(this.maxXYZ.z-
this.minXYZ.z);f[1].scaleAdd2(2,k,f[1]);f[2].scaleAdd2(2,g,f[2]);f[3].scaleAdd2(2,q,f[3]);for(k=0;3>k;k++)for(g=k+1;4>g;g++)t.add2(f[k],f[g]),0!=k&&t.add(f[0]),this.symmetry.toFractional(t,!1),this.setSymmetryMinMax(t);this.symmetry.toCartesian(t,!1);t.add(f[1]);this.symmetry.toFractional(t,!1);this.setSymmetryMinMax(t);this.minXYZ=JU.P3i.new3(r(Math.floor(this.rminx+0.001)),r(Math.floor(this.rminy+0.001)),r(Math.floor(this.rminz+0.001)));this.maxXYZ=JU.P3i.new3(r(Math.ceil(this.rmaxx-0.001)),r(Math.ceil(this.rmaxy-
0.001)),r(Math.ceil(this.rmaxz-0.001)))}if(3.4028235E38==this.rminx)f=this.matSupercell=null;else{JU.Logger.info("setting min/max for original lattice to "+this.minXYZ+" and "+this.maxXYZ);this.doPackUnitCell=k=this.doPackUnitCell;null==this.asc.bsAtoms&&(this.asc.bsAtoms=JU.BSUtil.setAll(this.asc.ac));m=this.asc.bsAtoms;this.applyAllSymmetry(a,null);this.doPackUnitCell=k;t=this.asc.atoms;g=this.asc.ac;for(k=q=this.asc.getLastAtomSetAtomIndex();k<g;k++)this.symmetry.toCartesian(t[k],!0);this.symmetry=
null;this.symmetry=this.getSymmetry();this.setNotionalUnitCell([0,0,0,0,0,0,j.x,j.y,j.z,l.x,l.y,l.z,p.x,p.y,p.z],null,null);this.setAtomSetSpaceGroupName(null==f?"P1":"cell="+b);this.symmetry.setSpaceGroup(this.doNormalize);this.symmetry.addSpaceGroupOperation("x,y,z",0);null!=e&&this.symmetry.toFractional(e,!0);for(k=q;k<g;k++)this.symmetry.toFractional(t[k],!0),null!=e&&t[k].sub(e);this.asc.haveAnisou=!1;this.asc.setCurrentModelInfo("matUnitCellOrientation",null)}this.minXYZ=new JU.P3i;this.maxXYZ=
JU.P3i.new3(c,d,h);if(null==f)this.minXYZ=new JU.P3i,this.maxXYZ=JU.P3i.new3(c,d,h),this.applyAllSymmetry(a,m);else if(this.acr.forcePacked||this.doPackUnitCell){this.symmetry.setMinMaxLatticeParameters(this.minXYZ,this.maxXYZ);c=this.asc.bsAtoms;t=this.asc.atoms;null==c&&(c=this.asc.bsAtoms=JU.BSUtil.newBitSet2(0,this.asc.ac));for(k=c.nextSetBit(0);0<=k;k=c.nextSetBit(k+1))this.isWithinCell(this.dtype,t[k],this.minXYZ.x,this.maxXYZ.x,this.minXYZ.y,this.maxXYZ.y,this.minXYZ.z,this.maxXYZ.z,this.packingError)||
c.clear(k)}}},"J.adapter.smarter.MSInterface,~S");e(c$,"setSymmetryMinMax",function(a){this.rminx>a.x&&(this.rminx=a.x);this.rminy>a.y&&(this.rminy=a.y);this.rminz>a.z&&(this.rminz=a.z);this.rmaxx<a.x&&(this.rmaxx=a.x);this.rmaxy<a.y&&(this.rmaxy=a.y);this.rmaxz<a.z&&(this.rmaxz=a.z)},"JU.P3");e(c$,"isInSymmetryRange",function(a){return a.x>=this.rminx&&a.y>=this.rminy&&a.z>=this.rminz&&a.x<=this.rmaxx&&a.y<=this.rmaxy&&a.z<=this.rmaxz},"JU.P3");e(c$,"isWithinCell",function(a,b,c,d,h,m,f,e,j){return b.x>
c-j&&b.x<d+j&&(2>a||b.y>h-j&&b.y<m+j)&&(3>a||b.z>f-j&&b.z<e+j)},"~N,JU.P3,~N,~N,~N,~N,~N,~N,~N");e(c$,"applyAllSymmetry",function(a,b){if(0!=this.asc.ac){this.noSymmetryCount=0==this.asc.baseSymmetryAtomCount?this.asc.getLastAtomSetAtomCount():this.asc.baseSymmetryAtomCount;this.asc.setTensors();this.bondCount0=this.asc.bondCount;this.finalizeSymmetry(this.symmetry);var c=this.symmetry.getSpaceGroupOperationCount();this.dtype=n(this.symmetry.getUnitCellInfoType(6));this.symmetry.setMinMaxLatticeParameters(this.minXYZ,
this.maxXYZ);this.doCentroidUnitCell&&this.asc.setInfo("centroidMinMax",[this.minXYZ.x,this.minXYZ.y,this.minXYZ.z,this.maxXYZ.x,this.maxXYZ.y,this.maxXYZ.z,this.centroidPacked?1:0]);if(null!=this.ptSupercell)switch(this.asc.setCurrentModelInfo("supercell",this.ptSupercell),this.dtype){case 3:this.minXYZ.z*=n(Math.abs(this.ptSupercell.z)),this.maxXYZ.z*=n(Math.abs(this.ptSupercell.z));case 2:this.minXYZ.y*=n(Math.abs(this.ptSupercell.y)),this.maxXYZ.y*=n(Math.abs(this.ptSupercell.y));case 1:this.minXYZ.x*=
n(Math.abs(this.ptSupercell.x)),this.maxXYZ.x*=n(Math.abs(this.ptSupercell.x))}if(this.doCentroidUnitCell||this.doPackUnitCell||0!=this.symmetryRange&&1==this.maxXYZ.x-this.minXYZ.x&&1==this.maxXYZ.y-this.minXYZ.y&&1==this.maxXYZ.z-this.minXYZ.z)switch(this.minXYZ0=JU.P3.new3(this.minXYZ.x,this.minXYZ.y,this.minXYZ.z),this.maxXYZ0=JU.P3.new3(this.maxXYZ.x,this.maxXYZ.y,this.maxXYZ.z),null!=a&&(a.setMinMax0(this.minXYZ0,this.maxXYZ0),this.minXYZ.set(n(this.minXYZ0.x),n(this.minXYZ0.y),n(this.minXYZ0.z)),
this.maxXYZ.set(n(this.maxXYZ0.x),n(this.maxXYZ0.y),n(this.maxXYZ0.z))),this.dtype){case 3:this.minXYZ.z--,this.maxXYZ.z++;case 2:this.minXYZ.y--,this.maxXYZ.y++;case 1:this.minXYZ.x--,this.maxXYZ.x++}for(var d=(this.maxXYZ.x-this.minXYZ.x)*(this.maxXYZ.y-this.minXYZ.y)*(this.maxXYZ.z-this.minXYZ.z),h=this.asc.checkSpecial?this.noSymmetryCount*c*d:0<this.symmetryRange?this.noSymmetryCount*c:1,m=Array(h),f=0;f<this.noSymmetryCount;f++)this.asc.atoms[f+this.firstSymmetryAtom].bsSymmetry=JU.BS.newN(c*
(d+1));var f=0,e=N(d,0);this.unitCellTranslations=Array(d);var j=d=0,l=Math.abs(this.symmetryRange),p=0!=this.symmetryRange,k=0>this.symmetryRange,g=0<this.symmetryRange;p&&(this.rminx=this.rminy=this.rminz=3.4028235E38,this.rmaxx=this.rmaxy=this.rmaxz=-3.4028235E38);var q=this.symmetry,t=q;this.latticeOp=q.getLatticeOp();this.checkAll=1==this.asc.atomSetCount&&this.asc.checkSpecial&&0<=this.latticeOp;this.latticeOnly=this.asc.checkLatticeOnly&&0<=this.latticeOp;var s=null,S=q.getSpaceGroupOperation(0);
this.doPackUnitCell&&(s=new JU.P3,this.ptOffset.set(0,0,0));for(var u=this.minXYZ.x;u<this.maxXYZ.x;u++)for(var K=this.minXYZ.y;K<this.maxXYZ.y;K++)for(var B=this.minXYZ.z;B<this.maxXYZ.z;B++)if(this.unitCellTranslations[d]=JU.V3.new3(u,K,B),e[d++]=555+100*u+10*K+B,!(0!=u||0!=K||0!=B||0==m.length)){for(f=0;f<this.noSymmetryCount;f++){j=this.asc.atoms[this.firstSymmetryAtom+f];null!=a&&(q=a.getAtomSymmetry(j,this.symmetry),q!==t&&(0==q.getSpaceGroupOperationCount()&&this.finalizeSymmetry(t=q),S=q.getSpaceGroupOperation(0)));
var w=JU.P3.newP(j);S.rotTrans(w);q.toCartesian(w,!1);if(this.doPackUnitCell)if(q.toUnitCell(w,this.ptOffset),s.setT(w),q.toFractional(s,!1),this.acr.fixJavaFloat&&JU.PT.fixPtFloats(s,1E5),null==b)j.setT(s);else if(1E-4>j.distance(s))b.set(j.index);else{b.clear(j.index);continue}null!=b&&j.bsSymmetry.clearAll();j.bsSymmetry.set(d*c);j.bsSymmetry.set(0);p&&this.setSymmetryMinMax(w);f<h&&(m[f]=w)}k&&(this.rminx-=l,this.rminy-=l,this.rminz-=l,this.rmaxx+=l,this.rmaxy+=l,this.rmaxz+=l);j=f=this.symmetryAddAtoms(0,
0,0,0,f,d*c,m,a)}g&&(this.rminx-=l,this.rminy-=l,this.rminz-=l,this.rmaxx+=l,this.rmaxy+=l,this.rmaxz+=l);d=0;for(u=this.minXYZ.x;u<this.maxXYZ.x;u++)for(K=this.minXYZ.y;K<this.maxXYZ.y;K++)for(B=this.minXYZ.z;B<this.maxXYZ.z;B++)if(d++,0!=u||0!=K||0!=B)f=this.symmetryAddAtoms(u,K,B,j,f,d*c,m,a);d*this.noSymmetryCount==this.asc.ac-this.firstSymmetryAtom&&this.duplicateAtomProperties(d);this.setSymmetryOps();this.asc.setCurrentModelInfo("presymmetryAtomIndex",Integer.$valueOf(this.firstSymmetryAtom));
this.asc.setCurrentModelInfo("presymmetryAtomCount",Integer.$valueOf(this.noSymmetryCount));this.asc.setCurrentModelInfo("latticeDesignation",q.getLatticeDesignation());this.asc.setCurrentModelInfo("unitCellRange",e);this.asc.setCurrentModelInfo("unitCellTranslations",this.unitCellTranslations);this.baseUnitCell=this.notionalUnitCell;this.notionalUnitCell=H(6,0);this.reset()}},"J.adapter.smarter.MSInterface,JU.BS");e(c$,"symmetryAddAtoms",function(a,b,c,d,h,m,f,e){var j=0==d,l=this.bondCount0>this.asc.bondIndex0&&
this.applySymmetryToBonds,p=l?N(this.noSymmetryCount,0):null;this.doPackUnitCell&&this.ptOffset.set(a,b,c);var k=this.symmetryRange*this.symmetryRange,g=0>this.symmetryRange,q=0<this.symmetryRange,t=j&&q,q=(new Boolean(q&!j)).valueOf(),s=this.symmetry.getSpaceGroupOperationCount(),n=1==s&&!this.doPackUnitCell?!1:this.asc.checkSpecial,u=g||q,K=n||u,B=n||t,w=this.symmetry;g&&(d=this.noSymmetryCount);for(var g=this.firstSymmetryAtom+this.noSymmetryCount,D=new JU.P3,r=null,z="\x00",F=0;F<s;F++)if(!(j&&
0==F||this.latticeOnly&&0<F&&F!=this.latticeOp)){for(var E=n?h:q?d:0,A=0==this.asc.vibScale?w.getSpinOp(F):this.asc.vibScale,x=this.firstSymmetryAtom;x<g;x++){var C=this.asc.atoms[x];if(!C.ignoreSymmetry&&(null==this.asc.bsAtoms||this.asc.bsAtoms.get(x))){null==e?w.newSpaceGroupPoint(F,C,D,a,b,c):(w=e.getAtomSymmetry(C,this.symmetry),w.newSpaceGroupPoint(F,C,D,a,b,c),r=w.getSpaceGroupOperationCode(F),null!=r&&(z=r.charAt(0),w=e.getSymmetryFromCode(r),0==w.getSpaceGroupOperationCount()&&this.finalizeSymmetry(w)));
this.acr.fixJavaFloat&&JU.PT.fixPtFloats(D,1E5);var v=JU.P3.newP(D);w.toCartesian(v,!1);if(this.doPackUnitCell&&(w.toUnitCell(v,this.ptOffset),D.setT(v),w.toFractional(D,!1),this.acr.fixJavaFloat&&JU.PT.fixPtFloats(D,1E5),!this.isWithinCell(this.dtype,D,this.minXYZ0.x,this.maxXYZ0.x,this.minXYZ0.y,this.maxXYZ0.y,this.minXYZ0.z,this.maxXYZ0.z,this.packingError)))continue;t&&this.setSymmetryMinMax(v);var y=null;if(K){var H=3.4028235E38;if(u&&!this.isInSymmetryRange(v))continue;for(var L=C.atomName,
M=null==r?C.altLoc:z,G=this.checkAll?this.asc.ac:E;0<=--G;){var I=f[G];if(null!=I){I=v.distanceSquared(I);if(n&&1E-4>I){y=this.asc.atoms[this.firstSymmetryAtom+G];if((null==y.atomName||y.atomName.equals(L))&&y.altLoc==M)break;y=null}q&&(G<d&&I<H)&&(H=I)}}if(q&&H>k)continue}G=C.atomSite;if(null!=y)l&&(p[G]=y.index),y.bsSymmetry.set(m+F),y.bsSymmetry.set(F);else if(l&&(p[G]=this.asc.ac),y=this.asc.newCloneAtom(C),null!=this.asc.bsAtoms&&this.asc.bsAtoms.set(y.index),y.setT(D),0!=A&&null!=y.vib&&(w.getSpaceGroupOperation(F).rotate(y.vib),
y.vib.scale(A)),y.atomSite=G,null!=r&&(y.altLoc=z),y.bsSymmetry=JU.BSUtil.newAndSetBit(m+F),y.bsSymmetry.set(F),B&&(f[h++]=v),C=C.tensors,null!=C){y.tensors=null;for(G=C.size();0<=--G;)v=C.get(G),null!=v&&(1==s?y.addTensor(v.copyTensor(),null,!1):this.addRotatedTensor(y,v,F,!1,w))}}}if(l){E=this.asc.bonds;A=this.asc.atoms;for(x=this.asc.bondIndex0;x<this.bondCount0;x++)G=E[x],y=A[G.atomIndex1],C=A[G.atomIndex2],null==y||null==C||(y=p[y.atomSite],C=p[C.atomSite],(y>=g||C>=g)&&this.asc.addNewBondWithOrder(y,
C,G.order))}}return h},"~N,~N,~N,~N,~N,~N,~A,J.adapter.smarter.MSInterface");e(c$,"duplicateAtomProperties",function(a){var b=this.asc.getAtomSetAuxiliaryInfoValue(-1,"atomProperties");if(null!=b)for(var c,d=b.entrySet().iterator();d.hasNext()&&((c=d.next())||1);){var h=c.getKey(),m=c.getValue();if(M(m,String)){for(var f=m,e=new JU.SB,m=a;0<=--m;)e.append(f);b.put(h,e.toString())}else{h=m;f=H(h.length*a,0);for(m=a;0<=--m;)System.arraycopy(h,0,f,m*h.length,h.length)}}},"~N");e(c$,"finalizeSymmetry",
function(a){var b=this.asc.getAtomSetAuxiliaryInfoValue(-1,"spaceGroup");a.setFinalOperations(b,this.asc.atoms,this.firstSymmetryAtom,this.noSymmetryCount,this.doNormalize,this.filterSymop);(null!=this.filterSymop||null==b||b.equals("unspecified!"))&&this.setAtomSetSpaceGroupName(a.getSpaceGroupName())},"J.api.SymmetryInterface");e(c$,"setSymmetryOps",function(){var a=this.symmetry.getSpaceGroupOperationCount();if(0<a){for(var b=Array(a),c=0;c<a;c++)b[c]=""+this.symmetry.getSpaceGroupXyz(c,this.doNormalize);
this.asc.setCurrentModelInfo("symmetryOperations",b);this.asc.setCurrentModelInfo("symmetryOps",this.symmetry.getSymmetryOperations())}this.asc.setCurrentModelInfo("symmetryCount",Integer.$valueOf(a))});e(c$,"applySymmetryBio",function(a,b,c,d){if(null!=this.latticeCells&&0!=this.latticeCells[0])JU.Logger.error("Cannot apply biomolecule when lattice cells are indicated");else{var h=0<=d.indexOf("BYCHAIN")?1:0<=d.indexOf("BYSYMOP")?2:0;this.doNormalize=!1;var m=a.get("biomts");if(!(2>m.size())){this.symmetry=
null;Float.isNaN(b[0])||this.setNotionalUnitCell(b,null,this.unitCellOffset);this.getSymmetry().setSpaceGroup(this.doNormalize);this.addSpaceGroupOperation("x,y,z",!1);a=a.get("name");this.setAtomSetSpaceGroupName(a);a=m.size();this.applySymmetryToBonds=c;this.bondCount0=this.asc.bondCount;b=(c=this.bondCount0>this.asc.bondIndex0&&c)?N(this.asc.ac,0):null;this.firstSymmetryAtom=this.asc.getLastAtomSetAtomIndex();var f=this.asc.ac,e=new java.util.Hashtable,j=0,l=this.asc.atoms;switch(h){case 1:for(h=
f;--h>=this.firstSymmetryAtom;){var g=Integer.$valueOf(l[h].chainID),k=e.get(g);null==k&&(j++,e.put(g,k=new JU.BS));k.set(h)}this.asc.bsAtoms=new JU.BS;for(h=0;h<j;h++)this.asc.bsAtoms.set(f+h),g=new J.adapter.smarter.Atom,g.set(0,0,0),g.radius=16,this.asc.addAtom(g);for(var n=0,q,e=e.entrySet().iterator();e.hasNext()&&((q=e.next())||1);){g=l[f+n++];k=q.getValue();for(h=k.nextSetBit(0);0<=h;h=k.nextSetBit(h+1))g.add(l[h]);g.scale(1/k.cardinality());g.atomName="Pt"+n;g.chainID=q.getKey().intValue()}this.firstSymmetryAtom=
f;f+=j;break;case 2:this.asc.bsAtoms=new JU.BS;this.asc.bsAtoms.set(f);g=l[f]=new J.adapter.smarter.Atom;g.set(0,0,0);for(h=f;--h>=this.firstSymmetryAtom;)g.add(l[h]);g.scale(1/(f-this.firstSymmetryAtom));g.atomName="Pt";g.radius=16;this.asc.addAtom(g);this.firstSymmetryAtom=f++}0<=d.indexOf("#<")&&(a=Math.min(a,JU.PT.parseInt(d.substring(d.indexOf("#<")+2))-1),d=JU.PT.rep(d,"#<","_<"));for(q=this.firstSymmetryAtom;q<f;q++)l[q].bsSymmetry=JU.BSUtil.newAndSetBit(0);for(h=1;h<a;h++){if(0<=d.indexOf("!#")){if(0<=
d.indexOf("!#"+(h+1)+";"))continue}else if(0<=d.indexOf("#")&&0>d.indexOf("#"+(h+1)+";"))continue;j=m.get(h);for(q=this.firstSymmetryAtom;q<f;q++)if(null==this.asc.bsAtoms||this.asc.bsAtoms.get(q))try{var t=l[q].atomSite,s;c&&(b[t]=this.asc.ac);s=this.asc.newCloneAtom(l[q]);null!=this.asc.bsAtoms&&this.asc.bsAtoms.set(s.index);s.atomSite=t;j.rotTrans(s);s.bsSymmetry=JU.BSUtil.newAndSetBit(h);if(c)for(var r=this.asc.bondIndex0;r<this.bondCount0;r++){var u=this.asc.bonds[r],v=b[l[u.atomIndex1].atomSite],
B=b[l[u.atomIndex2].atomSite];(v>=f||B>=f)&&this.asc.addNewBondWithOrder(v,B,u.order)}}catch(w){if(P(w,Exception))this.asc.errorMessage="appendAtomCollection error: "+w;else throw w;}0<h&&this.symmetry.addBioMoleculeOperation(j,!1)}this.noSymmetryCount=f-this.firstSymmetryAtom;this.asc.setCurrentModelInfo("presymmetryAtomIndex",Integer.$valueOf(this.firstSymmetryAtom));this.asc.setCurrentModelInfo("presymmetryAtomCount",Integer.$valueOf(this.noSymmetryCount));this.asc.setCurrentModelInfo("biosymmetryCount",
Integer.$valueOf(a));this.asc.setCurrentModelInfo("biosymmetry",this.symmetry);this.finalizeSymmetry(this.symmetry);this.setSymmetryOps();this.reset()}}},"java.util.Map,~A,~B,~S");e(c$,"reset",function(){this.asc.coordinatesAreFractional=!1;this.asc.setCurrentModelInfo("hasSymmetry",Boolean.TRUE);this.asc.setGlobalBoolean(1)});e(c$,"addRotatedTensor",function(a,b,c,d,h){null==this.ptTemp&&(this.ptTemp=new JU.P3,this.mTemp=new JU.M3);return a.addTensor(this.acr.getInterface("JU.Tensor").setFromEigenVectors(h.rotateAxes(c,
b.eigenVectors,this.ptTemp,this.mTemp),b.eigenValues,b.isIsotropic?"iso":b.type,b.id,b),null,d)},"J.adapter.smarter.Atom,JU.Tensor,~N,~B,J.api.SymmetryInterface");e(c$,"setTensors",function(){for(var a=this.asc.ac,b=this.asc.getLastAtomSetAtomIndex();b<a;b++){var c=this.asc.atoms[b];null!=c.anisoBorU&&(c.addTensor(this.symmetry.getTensor(this.acr.vwr,c.anisoBorU),null,!1),Float.isNaN(c.bfactor)&&(c.bfactor=100*c.anisoBorU[7]),c.anisoBorU=null)}});e(c$,"setTimeReversal",function(a,b){this.symmetry.setTimeReversal(a,
b)},"~N,~N");e(c$,"rotateToSuperCell",function(a){null!=this.matSupercell&&this.matSupercell.rotTrans(a)},"JU.V3");e(c$,"setSpinVectors",function(){if(0<this.nVib||0>this.asc.iSet||!this.acr.vibsFractional)return this.nVib;for(var a=this.asc.getAtomSetAtomIndex(this.asc.iSet),b=this.getBaseSymmetry(),c=this.asc.ac;--c>=a;){var d=this.asc.atoms[c].vib;null!=d&&(0<d.modDim?d.setMoment():(d=d.clone(),b.toCartesian(d,!0),this.asc.atoms[c].vib=d),this.nVib++)}return this.nVib});e(c$,"scaleFractionalVibs",
function(){for(var a=this.getBaseSymmetry().getNotionalUnitCell(),a=JU.P3.new3(1/a[0],1/a[1],1/a[2]),b=this.asc.getAtomSetAtomIndex(this.asc.iSet),c=this.asc.ac;--c>=b;){var d=this.asc.atoms[c].vib;null!=d&&d.scaleT(a)}});e(c$,"getBaseSymmetry",function(){return null==this.baseSymmetry?this.symmetry:this.baseSymmetry});e(c$,"finalizeUnitCell",function(a){null!=a&&null!=this.baseUnitCell&&(this.baseUnitCell[22]=Math.max(1,n(a.x)),this.baseUnitCell[23]=Math.max(1,n(a.y)),this.baseUnitCell[24]=Math.max(1,
n(a.z)))},"JU.P3");L(c$,"PARTICLE_NONE",0,"PARTICLE_CHAIN",1,"PARTICLE_SYMOP",2)});E("J.api");U(J.api,"SymmetryInterface");E("JS");v(["J.api.SymmetryInterface"],"JS.Symmetry","JU.BS $.Lst $.M3 $.M4 $.P3 $.V3 J.api.Interface JS.PointGroup $.SpaceGroup $.SymmetryInfo $.SymmetryOperation $.UnitCell JU.Logger $.SimpleUnitCell".split(" "),function(){c$=x(function(){this.unitCell=this.symmetryInfo=this.spaceGroup=this.pointGroup=null;this.$isBio=!1;this.desc=null;A(this,arguments)},JS,"Symmetry",null,J.api.SymmetryInterface);
g(c$,"isBio",function(){return this.$isBio});z(c$,function(){});g(c$,"setPointGroup",function(a,b,c,d,h,m){this.pointGroup=JS.PointGroup.getPointGroup(null==a?null:a.pointGroup,b,c,d,h,m);return this},"J.api.SymmetryInterface,~A,JU.BS,~B,~N,~N");g(c$,"getPointGroupName",function(){return this.pointGroup.getName()});g(c$,"getPointGroupInfo",function(a,b,c,d,h,m){return!b&&!c&&null!=this.pointGroup.textInfo?this.pointGroup.textInfo:b&&this.pointGroup.isDrawType(d,h,m)?this.pointGroup.drawInfo:c&&null!=
this.pointGroup.info?this.pointGroup.info:this.pointGroup.getInfo(a,b,c,d,h,m)},"~N,~B,~B,~S,~N,~N");g(c$,"setSpaceGroup",function(a){null==this.spaceGroup&&(this.spaceGroup=JS.SpaceGroup.getNull(!0).set(a))},"~B");g(c$,"addSpaceGroupOperation",function(a,b){return this.spaceGroup.addSymmetry(a,b,!1)},"~S,~N");g(c$,"addBioMoleculeOperation",function(a,b){this.$isBio=this.spaceGroup.isBio=!0;return this.spaceGroup.addSymmetry((b?"!":"")+"[[bio"+a,0,!1)},"JU.M4,~B");g(c$,"setLattice",function(a){this.spaceGroup.setLatticeParam(a)},
"~N");e(c$,"getSpaceGroup",function(){return this.spaceGroup});g(c$,"setSpaceGroupFrom",function(a){this.spaceGroup=a.getSpaceGroup()},"J.api.SymmetryInterface");g(c$,"createSpaceGroup",function(a,b,c){this.spaceGroup=JS.SpaceGroup.createSpaceGroup(a,b,c);null!=this.spaceGroup&&JU.Logger.debugging&&JU.Logger.debug("using generated space group "+this.spaceGroup.dumpInfo(null));return null!=this.spaceGroup},"~N,~S,~O");g(c$,"getSpaceGroupInfoStr",function(a,b){return JS.SpaceGroup.getInfo(a,b)},"~S,J.api.SymmetryInterface");
g(c$,"getLatticeDesignation",function(){return this.spaceGroup.getLatticeDesignation()});g(c$,"setFinalOperations",function(a,b,c,d,h,m){if(null!=a&&(a.startsWith("bio")||0<=a.indexOf(" *(")))this.spaceGroup.name=a;if(null!=m){var f=new JU.Lst;f.addLast(this.spaceGroup.operations[0]);for(var e=1;e<this.spaceGroup.operationCount;e++)m.contains(" "+(e+1)+" ")&&f.addLast(this.spaceGroup.operations[e]);this.spaceGroup=JS.SpaceGroup.createSpaceGroup(-1,a+" *("+m.trim()+")",f)}this.spaceGroup.setFinalOperations(b,
c,d,h)},"~S,~A,~N,~N,~B,~S");g(c$,"getSpaceGroupOperation",function(a){return a>=this.spaceGroup.operations.length?null:null==this.spaceGroup.finalOperations?this.spaceGroup.operations[a]:this.spaceGroup.finalOperations[a]},"~N");g(c$,"getSpaceGroupXyz",function(a,b){return this.spaceGroup.getXyz(a,b)},"~N,~B");g(c$,"newSpaceGroupPoint",function(a,b,c,d,h,m){null==this.spaceGroup.finalOperations?(this.spaceGroup.operations[a].isFinalized||this.spaceGroup.operations[a].doFinalize(),this.spaceGroup.operations[a].newPoint(b,
c,d,h,m)):this.spaceGroup.finalOperations[a].newPoint(b,c,d,h,m)},"~N,JU.P3,JU.P3,~N,~N,~N");g(c$,"rotateAxes",function(a,b,c,d){return 0==a?b:this.spaceGroup.finalOperations[a].rotateAxes(b,this.unitCell,c,d)},"~N,~A,JU.P3,JU.M3");g(c$,"getSpaceGroupOperationCode",function(a){return this.spaceGroup.operations[a].subsystemCode},"~N");g(c$,"setTimeReversal",function(a,b){this.spaceGroup.operations[a].setTimeReversal(b)},"~N,~N");g(c$,"getSpinOp",function(a){return this.spaceGroup.operations[a].getSpinOp()},
"~N");g(c$,"addLatticeVectors",function(a){return this.spaceGroup.addLatticeVectors(a)},"JU.Lst");g(c$,"getLatticeOp",function(){return this.spaceGroup.latticeOp});g(c$,"getOperationRsVs",function(a){return(null==this.spaceGroup.finalOperations?this.spaceGroup.operations:this.spaceGroup.finalOperations)[a].rsvs},"~N");g(c$,"getSiteMultiplicity",function(a){return this.spaceGroup.getSiteMultiplicity(a,this.unitCell)},"JU.P3");g(c$,"addOp",function(a,b,c,d){this.spaceGroup.isSSG=!0;b=JS.SymmetryOperation.getXYZFromRsVs(b,
c,!1);c=this.spaceGroup.addSymmetry(b,-1,!0);this.spaceGroup.operations[c].setSigma(a,d);return b},"~S,JU.Matrix,JU.Matrix,JU.Matrix");g(c$,"getMatrixFromString",function(a,b,c){return JS.SymmetryOperation.getMatrixFromString(null,a,b,c)},"~S,~A,~B,~N");g(c$,"getSpaceGroupName",function(){return null!=this.symmetryInfo?this.symmetryInfo.sgName:null!=this.spaceGroup?this.spaceGroup.getName():null!=this.unitCell&&0<this.unitCell.name.length?"cell="+this.unitCell.name:""});g(c$,"getSpaceGroupOperationCount",
function(){return null!=this.symmetryInfo?this.symmetryInfo.symmetryOperations.length:null!=this.spaceGroup&&null!=this.spaceGroup.finalOperations?this.spaceGroup.finalOperations.length:0});g(c$,"getCoordinatesAreFractional",function(){return null==this.symmetryInfo||this.symmetryInfo.coordinatesAreFractional});g(c$,"getCellRange",function(){return this.symmetryInfo.cellRange});g(c$,"getSymmetryInfoStr",function(){return this.symmetryInfo.infoStr});g(c$,"getSymmetryOperations",function(){return null==
this.symmetryInfo?this.spaceGroup.finalOperations:this.symmetryInfo.symmetryOperations});g(c$,"isPeriodic",function(){return null==this.symmetryInfo?!1:this.symmetryInfo.isPeriodic()});g(c$,"setSymmetryInfo",function(a,b,c){this.symmetryInfo=new JS.SymmetryInfo;c=this.symmetryInfo.setSymmetryInfo(b,c);null!=c&&(this.setUnitCell(c,b.containsKey("jmolData")),this.unitCell.moreInfo=b.get("moreUnitCellInfo"),b.put("infoUnitCell",this.getUnitCellAsArray(!1)),this.setOffsetPt(b.get("unitCellOffset")),b=
b.get("matUnitCellOrientation"),null!=b&&this.initializeOrientation(b),JU.Logger.debugging&&JU.Logger.debug("symmetryInfos["+a+"]:\n"+this.unitCell.dumpInfo(!0)))},"~N,java.util.Map,~A");g(c$,"haveUnitCell",function(){return null!=this.unitCell});g(c$,"checkUnitCell",function(a,b,c,d){a.toFractional(c,d);return c.x>=b.x-1-0.02&&c.x<=b.x+0.02&&c.y>=b.y-1-0.02&&c.y<=b.y+0.02&&c.z>=b.z-1-0.02&&c.z<=b.z+0.02},"J.api.SymmetryInterface,JU.P3,JU.P3,~B");g(c$,"setUnitCell",function(a,b){this.unitCell=JS.UnitCell.newA(a,
b)},"~A,~B");g(c$,"unitCellEquals",function(a){return a.unitCell.isSameAs(this.unitCell)},"J.api.SymmetryInterface");g(c$,"getUnitCellState",function(){return null==this.unitCell?"":this.unitCell.getState()});g(c$,"getMoreInfo",function(){return this.unitCell.moreInfo});e(c$,"getUnitsymmetryInfo",function(){return this.unitCell.dumpInfo(!1)});g(c$,"initializeOrientation",function(a){this.unitCell.initOrientation(a)},"JU.M3");g(c$,"unitize",function(a){this.unitCell.unitize(a)},"JU.P3");g(c$,"toUnitCell",
function(a,b){this.unitCell.toUnitCell(a,b)},"JU.P3,JU.P3");g(c$,"toCartesian",function(a,b){this.$isBio||this.unitCell.toCartesian(a,b)},"JU.T3,~B");g(c$,"toSupercell",function(a){return this.unitCell.toSupercell(a)},"JU.P3");e(c$,"toFractional",function(a,b){this.$isBio||this.unitCell.toFractional(a,b)},"JU.T3,~B");g(c$,"getNotionalUnitCell",function(){return this.unitCell.getNotionalUnitCell()});g(c$,"getUnitCellAsArray",function(a){return this.unitCell.getUnitCellAsArray(a)},"~B");g(c$,"getTensor",
function(a,b){if(null==b)return null;null==this.unitCell&&(this.unitCell=JS.UnitCell.newA([1,1,1,90,90,90],!0));return this.unitCell.getTensor(a,b)},"JV.Viewer,~A");g(c$,"getUnitCellVertices",function(){return this.unitCell.getVertices()});g(c$,"getCartesianOffset",function(){return this.unitCell.getCartesianOffset()});g(c$,"getFractionalOffset",function(){return this.unitCell.getFractionalOffset()});g(c$,"setOffsetPt",function(a){this.unitCell.setOffset(a)},"JU.T3");g(c$,"setOffset",function(a){var b=
new JU.P3;JU.SimpleUnitCell.ijkToPoint3f(a,b,0);this.unitCell.setOffset(b)},"~N");g(c$,"getUnitCellMultiplier",function(){return this.unitCell.getUnitCellMultiplier()});g(c$,"getCanonicalCopy",function(a,b){return this.unitCell.getCanonicalCopy(a,b)},"~N,~B");g(c$,"getUnitCellInfoType",function(a){return this.unitCell.getInfo(a)},"~N");g(c$,"getUnitCellInfo",function(){return this.unitCell.dumpInfo(!1)});g(c$,"isSlab",function(){return this.unitCell.isSlab()});g(c$,"isPolymer",function(){return this.unitCell.isPolymer()});
g(c$,"setMinMaxLatticeParameters",function(a,b){this.unitCell.setMinMaxLatticeParameters(a,b)},"JU.P3i,JU.P3i");g(c$,"checkDistance",function(a,b,c,d,h,m,f,e){return this.unitCell.checkDistance(a,b,c,d,h,m,f,e)},"JU.P3,JU.P3,~N,~N,~N,~N,~N,JU.P3");g(c$,"getUnitCellVectors",function(){return this.unitCell.getUnitCellVectors()});g(c$,"getUnitCell",function(a,b,c){this.unitCell=JS.UnitCell.newP(a,b);null!=c&&(this.unitCell.name=c);return this},"~A,~B,~S");g(c$,"isSupercell",function(){return this.unitCell.isSupercell()});
g(c$,"notInCentroid",function(a,b,c){try{var d=new JU.BS,h=b.nextSetBit(0),m=a.getMolecules(),f=m.length,e=a.at,j=m[f-1].firstAtomIndex==a.am[e[h].mi].firstAtomIndex,l=new JU.P3,g=1==c[6];a=f;a:for(;0<=--a&&b.get(m[a].firstAtomIndex);){var k=m[a].atomList;l.set(0,0,0);for(var h=0,n=k.nextSetBit(0);0<=n;n=k.nextSetBit(n+1))if(j||g)if(l.setT(e[n]),this.isNotCentroid(l,1,c,g))j&&d.set(n);else{if(!j)continue a}else l.add(e[n]),h++;(g||0<h&&this.isNotCentroid(l,h,c,!1))&&d.or(k)}return d}catch(q){if(P(q,
Exception))return null;throw q;}},"JM.ModelSet,JU.BS,~A");e(c$,"isNotCentroid",function(a,b,c,d){a.scale(1/b);this.toFractional(a,!1);return d?a.x+5E-6<=c[0]||a.x-5E-6>c[3]||a.y+5E-6<=c[1]||a.y-5E-6>c[4]||a.z+5E-6<=c[2]||a.z-5E-6>c[5]:a.x+5E-6<=c[0]||a.x+5E-5>c[3]||a.y+5E-6<=c[1]||a.y+5E-5>c[4]||a.z+5E-6<=c[2]||a.z+5E-5>c[5]},"JU.P3,~N,~A,~B");e(c$,"getDesc",function(a){return null==this.desc?this.desc=J.api.Interface.getInterface("JS.SymmetryDesc",a.vwr,"eval"):this.desc},"JM.ModelSet");g(c$,"getSymmetryInfoAtom",
function(a,b,c,d,h,m,f,e){return this.getDesc(a).getSymmetryInfoAtom(b,c,d,h,m,f,e,a)},"JM.ModelSet,JU.BS,~S,~N,JU.P3,JU.P3,~S,~N");g(c$,"getSymmetryInfoString",function(a,b,c,d,h,m,f){return this.getDesc(a).getSymmetryInfoString(this,b,c,d,h,m,f,a)},"JM.ModelSet,~N,~N,JU.P3,JU.P3,~S,~S");g(c$,"getSpaceGroupInfo",function(a,b){return this.getDesc(a).getSpaceGroupInfo(this,-1,b,0,null,null,null,a)},"JM.ModelSet,~S");g(c$,"getSymmetryInfo",function(a,b,c,d,h,m,f,e,j,g){return this.getDesc(a).getSymmetryInfo(this,
b,c,d,h,m,f,e,j,g,a)},"JM.ModelSet,~N,~N,J.api.SymmetryInterface,~S,~N,JU.P3,JU.P3,~S,~N");g(c$,"fcoord",function(a){return JS.SymmetryOperation.fcoord(a)},"JU.T3");g(c$,"getV0abc",function(a){if(null==this.unitCell)return null;var b,c=!1;if(M(a,String)){var d=a;0>d.indexOf(";")&&(d+=";0,0,0");(c=d.startsWith("!"))&&(d=d.substring(1));a=new JS.Symmetry;a.setSpaceGroup(!1);b=a.addSpaceGroupOperation("="+d,0);if(0>b)return null;b=a.getSpaceGroupOperation(b);b.doFinalize()}else b=M(a,JU.M3)?JU.M4.newMV(a,
new JU.P3):a;a=Array(4);var h=new JU.P3,d=new JU.M3;b.getRotationScale(d);b.getTranslation(h);c?(d.invert(),d.transpose(),d.rotate(h),h.scale(-1)):d.transpose();this.unitCell.toCartesian(h,!1);a[0]=JU.V3.newV(h);a[1]=JU.V3.new3(1,0,0);a[2]=JU.V3.new3(0,1,0);a[3]=JU.V3.new3(0,0,1);for(b=1;4>b;b++)d.rotate(a[b]),this.unitCell.toCartesian(a[b],!0);return a},"~O");g(c$,"getQuaternionRotation",function(a){return null==this.unitCell?null:this.unitCell.getQuaternionRotation(a)},"~S");g(c$,"getFractionalOrigin",
function(){return this.unitCell.getFractionalOrigin()})});E("JS");v(["JU.P3","$.V3"],"JS.PointGroup","java.lang.Float java.util.Hashtable JU.Lst $.PT $.Quat $.SB JU.BSUtil $.Escape $.Logger".split(" "),function(){c$=x(function(){this.textInfo=this.info=this.drawInfo=null;this.drawType="";this.drawIndex=0;this.scale=NaN;this.axes=this.nAxes=null;this.radius=this.nAtoms=0;this.distanceTolerance=0.2;this.linearTolerance=8;this.cosTolerance=0.99;this.name="C_1?";this.vTemp=this.principalPlane=this.principalAxis=
null;this.centerAtomIndex=-1;this.haveInversionCenter=!1;this.bsAtoms=this.elements=this.atoms=this.points=this.center=null;this.maxElement=0;this.eCounts=null;this.nOps=0;X("JS.PointGroup.Operation")||JS.PointGroup.$PointGroup$Operation$();A(this,arguments)},JS,"PointGroup");I(c$,function(){this.nAxes=N(JS.PointGroup.maxAxis,0);this.axes=Array(JS.PointGroup.maxAxis);this.vTemp=new JU.V3;this.center=new JU.P3});e(c$,"getName",function(){return this.name});c$.getPointGroup=e(c$,"getPointGroup",function(a,
b,c,d,h,m){var f=new JS.PointGroup;return f.set(a,b,c,d,h,m)?f:a},"JS.PointGroup,~A,JU.BS,~B,~N,~N");z(c$,function(){});e(c$,"isEqual",function(a){if(null==a||this.linearTolerance!=a.linearTolerance||this.distanceTolerance!=a.distanceTolerance||this.nAtoms!=a.nAtoms||!this.bsAtoms.equals(a.bsAtoms))return!1;for(var b=0;b<this.nAtoms;b++)if(this.elements[b]!=a.elements[b]||0!=this.points[b].distance(a.points[b]))return!1;return!0},"JS.PointGroup");e(c$,"set",function(a,b,c,d,h,m){this.distanceTolerance=
h;this.linearTolerance=m;this.bsAtoms=c;this.cosTolerance=Math.cos(3.141592653589793*(m/180));if(!this.getAtomsAndElements(b,c))return JU.Logger.error("Too many atoms for point group calculation"),this.name="point group not determined -- ac > 100 -- select fewer atoms and try again.",!0;this.getElementCounts();if(d){b=Array(this.points.length);for(c=this.points.length;0<=--c;)b[c]=JU.P3.newP(this.points[c]),d=this.atoms[c].getVibrationVector(),null!=d&&b[c].add(d);this.points=b}if(this.isEqual(a))return!1;
this.findInversionCenter();if(this.isLinear(this.points))return this.name=this.haveInversionCenter?"D(infinity)h":"C(infinity)v",this.vTemp.sub2(this.points[1],this.points[0]),this.addAxis(16,this.vTemp),this.principalAxis=this.axes[16][0],this.haveInversionCenter&&(this.axes[0]=Array(1),this.principalPlane=this.axes[0][this.nAxes[0]++]=O(JS.PointGroup.Operation,this,null,this.vTemp)),!0;this.axes[0]=Array(15);a=0;this.findCAxes();a=this.findPlanes();this.findAdditionalAxes(a);b=this.getHighestOrder();
if(1<this.nAxes[17])this.name=1<this.nAxes[19]?this.haveInversionCenter?"Ih":"I":1<this.nAxes[18]?this.haveInversionCenter?"Oh":"O":0<a?this.haveInversionCenter?"Th":"Td":"T";else if(2>b){if(1==a)return this.name="Cs",!0;if(this.haveInversionCenter)return this.name="Ci",!0;this.name="C1"}else 1==b%2&&0<this.nAxes[16]||0==b%2&&1<this.nAxes[16]?(this.principalAxis=this.setPrincipalAxis(b,a),0==a?this.name=14>b?"S"+b:"D"+(b-14):(b=14>b?r(b/2):b-14,this.name=a==b?"D"+b+"d":"D"+b+"h")):0==a?(this.principalAxis=
this.axes[b][0],this.name=14>b?"S"+b:"C"+(b-14)):a==b-14?(this.principalAxis=this.axes[b][0],this.name="C"+a+"v"):(this.principalAxis=this.axes[14>b?b+14:b][0],this.principalPlane=this.axes[0][0],this.name="C"+(14>b?b/2:b-14)+"h");return!0},"JS.PointGroup,~A,JU.BS,~B,~N,~N");e(c$,"setPrincipalAxis",function(a,b){var c=this.setPrincipalPlane(a,b);if(0==b&&14>a||1==this.nAxes[a])return 0<b&&14>a&&(a=14+r(a/2)),this.axes[a][0];if(null==c)return null;for(var d=0;d<this.nAxes[16];d++)if(this.isParallel(c.normalOrAxis,
this.axes[16][d].normalOrAxis))return 0!=d&&(c=this.axes[16][0],this.axes[16][0]=this.axes[16][d],this.axes[16][d]=c),this.axes[16][0];return null},"~N,~N");e(c$,"setPrincipalPlane",function(a,b){if(1==b)return this.principalPlane=this.axes[0][0];if(0==b||b==a-14)return null;for(var c=0;c<b;c++)for(var d=0,h=0;d<b;d++)if(this.isPerpendicular(this.axes[0][c].normalOrAxis,this.axes[0][d].normalOrAxis)&&2<++h)return 0!=c&&(d=this.axes[0][0],this.axes[0][0]=this.axes[0][c],this.axes[0][c]=d),this.principalPlane=
this.axes[0][0];return null},"~N,~N");e(c$,"getAtomsAndElements",function(a,b){var c=JU.BSUtil.cardinalityOf(b);if(100<c)return!1;this.points=Array(c);this.atoms=Array(c);this.elements=N(c,0);if(0==c)return!0;this.nAtoms=0;for(c=b.nextSetBit(0);0<=c;c=b.nextSetBit(c+1)){this.points[this.nAtoms]=JU.P3.newP(a[c]);this.atoms[this.nAtoms]=a[c];var d=1+Math.max(3,a[c].getCovalentBondCount());this.elements[this.nAtoms]=a[c].getElementNumber()*d;this.center.add(this.points[this.nAtoms++])}this.center.scale(1/
this.nAtoms);for(c=this.nAtoms;0<=--c;)d=this.center.distance(this.points[c]),d<this.distanceTolerance&&(this.centerAtomIndex=c),this.radius=Math.max(this.radius,d);return!0},"~A,JU.BS");e(c$,"findInversionCenter",function(){if(this.haveInversionCenter=this.checkOperation(null,this.center,-1))this.axes[1]=Array(1),this.axes[1][0]=O(JS.PointGroup.Operation,this,null)});e(c$,"checkOperation",function(a,b,c){var d=new JU.P3,h=0;c=14>c;var m=this.points.length;a:for(;0<=--m&&h<this.points.length;)if(m==
this.centerAtomIndex)h++;else{var f=this.points[m],e=this.elements[m];null!=a?(d.sub2(f,b),a.transform2(d,d).add(b)):d.setT(f);c&&(this.vTemp.sub2(b,d),d.scaleAdd2(2,this.vTemp,d));if((null!=a||c)&&d.distance(f)<this.distanceTolerance)h++;else for(f=this.points.length;0<=--f;)if(!(f==m||this.elements[f]!=e)&&d.distance(this.points[f])<this.distanceTolerance){h++;continue a}}return h==this.points.length},"JU.Quat,JU.P3,~N");e(c$,"isLinear",function(a){var b=null;if(2>a.length)return!1;for(var c=a.length;0<=
--c;)if(c!=this.centerAtomIndex)if(null==b)b=new JU.V3,b.sub2(a[c],this.center),b.normalize(),this.vTemp.setT(b);else if(this.vTemp.sub2(a[c],this.center),this.vTemp.normalize(),!this.isParallel(b,this.vTemp))return!1;return!0},"~A");e(c$,"isParallel",function(a,b){return Math.abs(a.dot(b))>=this.cosTolerance},"JU.V3,JU.V3");e(c$,"isPerpendicular",function(a,b){return Math.abs(a.dot(b))<=1-this.cosTolerance},"JU.V3,JU.V3");e(c$,"getElementCounts",function(){for(var a=this.points.length;0<=--a;){var b=
this.elements[a];b>this.maxElement&&(this.maxElement=b)}this.eCounts=N(++this.maxElement,0);for(a=this.points.length;0<=--a;)this.eCounts[this.elements[a]]++});e(c$,"findCAxes",function(){for(var a=new JU.V3,b=new JU.V3,c=new JU.V3,d=this.points.length;0<=--d;)if(d!=this.centerAtomIndex)for(var h=this.points[d],m=this.elements[d],f=this.points.length;--f>d;){var e=this.points[f];if(this.elements[f]==m)if(a.sub2(h,this.center),b.sub2(e,this.center),a.normalize(),b.normalize(),this.isParallel(a,b))this.getAllAxes(a);
else{this.nAxes[16]<JS.PointGroup.axesMaxN[16]&&(c.ave(h,e),c.sub(this.center),this.getAllAxes(c));var e=6.283185307179586/a.angle(b),j=r(Math.floor(e+0.01));if(0.02>=e-j&&!((j+=14)>=JS.PointGroup.maxAxis)&&this.nAxes[j]<JS.PointGroup.axesMaxN[j])c.cross(a,b),this.checkAxisOrder(j,c,this.center)}}h=Array(2*this.nAxes[16]);for(d=0;d<h.length;d++)h[d]=new JU.V3;for(d=f=0;d<this.nAxes[16];d++)h[f++].setT(this.axes[16][d].normalOrAxis),h[f].setT(this.axes[16][d].normalOrAxis),h[f++].scale(-1);for(d=h.length;2<=
--d;)for(f=d;1<=--f;)for(m=f;0<=--m;)c.add2(h[d],h[f]),c.add(h[m]),1>c.length()||this.checkAxisOrder(17,c,this.center);f=2147483647;h=-1;for(d=0;d<this.maxElement;d++)this.eCounts[d]<f&&2<this.eCounts[d]&&(f=this.eCounts[d],h=d);d=0;a:for(;d<this.points.length-2;d++)if(this.elements[d]==h)for(f=d+1;f<this.points.length-1;f++)if(this.elements[f]==h)for(m=f+1;m<this.points.length;m++)if(this.elements[m]==h&&(a.sub2(this.points[d],this.points[f]),b.sub2(this.points[d],this.points[m]),a.normalize(),b.normalize(),
c.cross(a,b),this.getAllAxes(c),a.add2(this.points[d],this.points[f]),a.add(this.points[m]),a.normalize(),this.isParallel(a,c)||this.getAllAxes(a),this.nAxes[19]==JS.PointGroup.axesMaxN[19]))break a;h=Array(this.maxElement);for(d=this.points.length;0<=--d;){m=this.elements[d];if(null==h[m])h[m]=new JU.V3;else if(this.haveInversionCenter)continue;h[m].add(this.points[d])}if(!this.haveInversionCenter)for(d=0;d<this.maxElement;d++)null!=h[d]&&h[d].scale(1/this.eCounts[d]);for(d=0;d<this.maxElement;d++)if(null!=
h[d])for(f=0;f<this.maxElement;f++)d==f||null==h[f]||(this.haveInversionCenter?a.cross(h[d],h[f]):a.sub2(h[d],h[f]),this.checkAxisOrder(16,a,this.center));return this.getHighestOrder()});e(c$,"getAllAxes",function(a){for(var b=16;b<JS.PointGroup.maxAxis;b++)this.nAxes[b]<JS.PointGroup.axesMaxN[b]&&this.checkAxisOrder(b,a,this.center)},"JU.V3");e(c$,"getHighestOrder",function(){for(var a=0,a=14;1<--a&&0==this.nAxes[a];);if(1<a)return a+14<JS.PointGroup.maxAxis&&0<this.nAxes[a+14]?a+14:a;for(a=JS.PointGroup.maxAxis;1<
--a&&0==this.nAxes[a];);return a});e(c$,"checkAxisOrder",function(a,b,c){switch(a){case 22:if(0<this.nAxes[17])return!1;case 20:case 18:if(0<this.nAxes[19])return!1;break;case 17:if(0<this.nAxes[22])return!1;break;case 19:if(0<this.nAxes[18]||0<this.nAxes[20]||0<this.nAxes[22])return!1}b.normalize();if(this.haveAxis(a,b))return!1;var d=JU.Quat.newVA(b,(14>a?180:0)+r(360/(a%14)));if(!this.checkOperation(d,c,a))return!1;this.addAxis(a,b);switch(a){case 16:this.checkAxisOrder(4,b,c);break;case 17:this.checkAxisOrder(3,
b,c);this.haveInversionCenter&&this.addAxis(6,b);break;case 18:this.addAxis(16,b);this.checkAxisOrder(4,b,c);this.checkAxisOrder(8,b,c);break;case 19:this.checkAxisOrder(5,b,c);this.haveInversionCenter&&this.addAxis(10,b);break;case 20:this.addAxis(16,b);this.addAxis(17,b);this.checkAxisOrder(3,b,c);this.checkAxisOrder(6,b,c);this.checkAxisOrder(12,b,c);break;case 22:this.addAxis(16,b),this.addAxis(18,b)}return!0},"~N,JU.V3,JU.P3");e(c$,"addAxis",function(a,b){this.haveAxis(a,b)||(null==this.axes[a]&&
(this.axes[a]=Array(JS.PointGroup.axesMaxN[a])),this.axes[a][this.nAxes[a]++]=O(JS.PointGroup.Operation,this,null,b,a))},"~N,JU.V3");e(c$,"haveAxis",function(a,b){if(this.nAxes[a]==JS.PointGroup.axesMaxN[a])return!0;if(0<this.nAxes[a])for(var c=this.nAxes[a];0<=--c;)if(this.isParallel(b,this.axes[a][c].normalOrAxis))return!0;return!1},"~N,JU.V3");e(c$,"findPlanes",function(){for(var a=new JU.P3,b=new JU.V3,c=new JU.V3,d=new JU.V3,h=0,m=1<this.getHighestOrder(),f=this.points.length;0<=--f;)if(f!=this.centerAtomIndex)for(var e=
this.points[f],j=this.elements[f],g=this.points.length;--g>f;)if(!(m&&this.elements[g]!=j)&&(h=this.points[g],a.add2(e,h),a.scale(0.5),b.sub2(e,this.center),c.sub2(h,this.center),this.isParallel(b,c)||(d.cross(b,c),d.normalize(),this.getPlane(d)),d.sub2(h,e),d.normalize(),h=this.getPlane(d),h==JS.PointGroup.axesMaxN[0]))return h;if(m)for(f=16;f<JS.PointGroup.maxAxis;f++)for(g=0;g<this.nAxes[f];g++)h=this.getPlane(this.axes[f][g].normalOrAxis);return h});e(c$,"getPlane",function(a){!this.haveAxis(0,
a)&&this.checkOperation(JU.Quat.newVA(a,180),this.center,-1)&&(this.axes[0][this.nAxes[0]++]=O(JS.PointGroup.Operation,this,null,a));return this.nAxes[0]},"JU.V3");e(c$,"findAdditionalAxes",function(a){var b=this.axes[0],c=0;if(1<a&&(c=a+14)<JS.PointGroup.maxAxis&&0==this.nAxes[c])this.vTemp.cross(b[0].normalOrAxis,b[1].normalOrAxis),!this.checkAxisOrder(c,this.vTemp,this.center)&&2<a&&(this.vTemp.cross(b[1].normalOrAxis,b[2].normalOrAxis),this.checkAxisOrder(c-1,this.vTemp,this.center));if(0==this.nAxes[16]&&
2<a)for(c=0;c<a-1;c++)for(var d=c+1;d<a;d++)this.vTemp.add2(b[1].normalOrAxis,b[2].normalOrAxis),this.checkAxisOrder(16,this.vTemp,this.center)},"~N");e(c$,"getInfo",function(a,b,c,d,h,e){this.info=c?new java.util.Hashtable:null;var f=new JU.V3,g;0==e&&(e=1);this.scale=e;c=N(4,2,0);for(var j=1;j<JS.PointGroup.maxAxis;j++)for(var l=this.nAxes[j];0<=--l;)c[this.axes[j][l].type][0]++;var p=(new JU.SB).append("# ").appendI(this.nAtoms).append(" atoms\n");if(b){this.drawType=d=(b=null!=d&&0<d.length)?
d:"";this.drawIndex=h;var k=d.equalsIgnoreCase("Cn"),n=d.equalsIgnoreCase("Sn");p.append("set perspectivedepth off;\n");var q="_"+a+"_";b||p.append("draw pg0").append(q).append("* delete;draw pgva").append(q).append("* delete;draw pgvp").append(q).append("* delete;");if(!b||d.equalsIgnoreCase("Ci"))p.append("draw pg0").append(q).append(this.haveInversionCenter?"inv ":" ").append(JU.Escape.eP(this.center)).append(this.haveInversionCenter?'"i";\n':";\n");for(var t=0.1,j=2;j<JS.PointGroup.maxAxis;j++)if(14==
j&&(t=0.1),0!=this.nAxes[j]){a=this.axes[j][0].getLabel();var t=t+0.25,s=e*this.radius+t;if(!b||d.equalsIgnoreCase(a)||k&&14<=j||n&&14>j)for(l=0;l<this.nAxes[j];l++)if(!(0<h&&l+1!=h)){g=this.axes[j][l];f.add2(g.normalOrAxis,this.center);2==g.type&&(s=-s);p.append("draw pgva").append(q).append(a).append("_").appendI(l+1).append(" width 0.05 scale ").appendF(s).append(" ").append(JU.Escape.eP(f));f.scaleAdd2(-2,g.normalOrAxis,f);var r=null!=this.principalAxis&&g.index==this.principalAxis.index;p.append(JU.Escape.eP(f)).append('"').append(a).append(r?
"*":"").append('" color ').append(r?"red":2==g.type?"blue":"yellow").append(";\n")}}if(!b||d.equalsIgnoreCase("Cs"))for(l=0;l<this.nAxes[0];l++)0<h&&l+1!=h||(g=this.axes[0][l],p.append("draw pgvp").append(q).appendI(l+1).append("disk scale ").appendF(2*e*this.radius).append(" CIRCLE PLANE ").append(JU.Escape.eP(this.center)),f.add2(g.normalOrAxis,this.center),p.append(JU.Escape.eP(f)).append(" color translucent yellow;\n"),f.add2(g.normalOrAxis,this.center),p.append("draw pgvp").append(q).appendI(l+
1).append("ring width 0.05 scale ").appendF(2*e*this.radius).append(" arc ").append(JU.Escape.eP(f)),f.scaleAdd2(-2,g.normalOrAxis,f),p.append(JU.Escape.eP(f)),f.add3(0.011,0.012,0.013),p.append(JU.Escape.eP(f)).append("{0 360 0.5} color ").append(null!=this.principalPlane&&g.index==this.principalPlane.index?"red":"blue").append(";\n"));p.append("# name=").append(this.name);p.append(", nCi=").appendI(this.haveInversionCenter?1:0);p.append(", nCs=").appendI(this.nAxes[0]);p.append(", nCn=").appendI(c[1][0]);
p.append(", nSn=").appendI(c[2][0]);p.append(": ");for(j=JS.PointGroup.maxAxis;2<=--j;)0<this.nAxes[j]&&(p.append(" n").append(14>j?"S":"C").appendI(j%14),p.append("=").appendI(this.nAxes[j]));p.append(";\n");return this.drawInfo=p.toString()}l=0;d=1;j=this.haveInversionCenter?"Ci":"center";this.haveInversionCenter&&d++;null==this.info?p.append("\n\n").append(this.name).append("\t").append(j).append("\t").append(JU.Escape.eP(this.center)):this.info.put(j,this.center);for(j=JS.PointGroup.maxAxis;0<=
--j;)if(0<this.nAxes[j]){l=JS.PointGroup.nUnique[j];a=this.axes[j][0].getLabel();null==this.info?p.append("\n\n").append(this.name).append("\tn").append(a).append("\t").appendI(this.nAxes[j]).append("\t").appendI(l):this.info.put("n"+a,Integer.$valueOf(this.nAxes[j]));l*=this.nAxes[j];d+=l;c[this.axes[j][0].type][1]+=l;h=null==this.info?null:new JU.Lst;for(l=0;l<this.nAxes[j];l++)null==h?p.append("\n").append(this.name).append("\t").append(a).append("_").appendI(l+1).append("\t").appendO(this.axes[j][l].normalOrAxis):
h.addLast(this.axes[j][l].normalOrAxis);null!=this.info&&this.info.put(a,h)}if(null==this.info)return p.append("\n"),p.append("\n").append(this.name).append("\ttype\tnType\tnUnique"),p.append("\n").append(this.name).append("\tE\t  1\t  1"),l=this.haveInversionCenter?1:0,p.append("\n").append(this.name).append("\tCi\t  ").appendI(l).append("\t  ").appendI(l),p.append("\n").append(this.name).append("\tCs\t"),JU.PT.rightJustify(p,"    ",this.nAxes[0]+"\t"),JU.PT.rightJustify(p,"    ",this.nAxes[0]+"\n"),
p.append(this.name).append("\tCn\t"),JU.PT.rightJustify(p,"    ",c[1][0]+"\t"),JU.PT.rightJustify(p,"    ",c[1][1]+"\n"),p.append(this.name).append("\tSn\t"),JU.PT.rightJustify(p,"    ",c[2][0]+"\t"),JU.PT.rightJustify(p,"    ",c[2][1]+"\n"),p.append(this.name).append("\t\tTOTAL\t"),JU.PT.rightJustify(p,"    ",d+"\n"),this.textInfo=p.toString();this.info.put("name",this.name);this.info.put("nAtoms",Integer.$valueOf(this.nAtoms));this.info.put("nTotal",Integer.$valueOf(d));this.info.put("nCi",Integer.$valueOf(this.haveInversionCenter?
1:0));this.info.put("nCs",Integer.$valueOf(this.nAxes[0]));this.info.put("nCn",Integer.$valueOf(c[1][0]));this.info.put("nSn",Integer.$valueOf(c[2][0]));this.info.put("distanceTolerance",Float.$valueOf(this.distanceTolerance));this.info.put("linearTolerance",Float.$valueOf(this.linearTolerance));this.info.put("detail",p.toString().$replace("\n",";"));null!=this.principalAxis&&0<this.principalAxis.index&&this.info.put("principalAxis",this.principalAxis.normalOrAxis);null!=this.principalPlane&&0<this.principalPlane.index&&
this.info.put("principalPlane",this.principalPlane.normalOrAxis);return this.info},"~N,~B,~B,~S,~N,~N");e(c$,"isDrawType",function(a,b,c){return null!=this.drawInfo&&this.drawType.equals(null==a?"":a)&&this.drawIndex==b&&this.scale==c},"~S,~N,~N");c$.$PointGroup$Operation$=function(){W(self.c$);c$=x(function(){Y(this,arguments);this.index=this.order=this.type=0;this.normalOrAxis=null;A(this,arguments)},JS.PointGroup,"Operation");z(c$,function(){this.index=++this.b$["JS.PointGroup"].nOps;this.type=
3;this.order=1;JU.Logger.debugging&&JU.Logger.debug("new operation -- "+JS.PointGroup.typeNames[this.type])});z(c$,function(a,b){this.index=++this.b$["JS.PointGroup"].nOps;this.type=14>b?2:1;this.order=b%14;this.normalOrAxis=JU.Quat.newVA(a,180).getNormal();JU.Logger.debugging&&JU.Logger.debug("new operation -- "+(this.order==b?"S":"C")+this.order+" "+this.normalOrAxis)},"JU.V3,~N");z(c$,function(a){null!=a&&(this.index=++this.b$["JS.PointGroup"].nOps,this.type=0,this.normalOrAxis=JU.Quat.newVA(a,
180).getNormal(),JU.Logger.debugging&&JU.Logger.debug("new operation -- plane "+this.normalOrAxis))},"JU.V3");e(c$,"getLabel",function(){switch(this.type){case 0:return"Cs";case 2:return"S"+this.order;default:return"C"+this.order}});c$=V()};L(c$,"axesMaxN",[15,0,0,1,3,1,10,0,1,0,6,0,1,0,0,0,15,10,6,6,10,0,1],"nUnique",[1,0,0,2,2,4,2,0,4,0,4,0,4,0,0,0,1,2,2,4,2,0,4],"s3",3,"s4",4,"s5",5,"s6",6,"s8",8,"s10",10,"s12",12,"firstProper",14,"c2",16,"c3",17,"c4",18,"c5",19,"c6",20,"c8",22);c$.maxAxis=c$.prototype.maxAxis=
JS.PointGroup.axesMaxN.length;L(c$,"ATOM_COUNT_MAX",100,"OPERATION_PLANE",0,"OPERATION_PROPER_AXIS",1,"OPERATION_IMPROPER_AXIS",2,"OPERATION_INVERSION_CENTER",3,"typeNames",["plane","proper axis","improper axis","center of inversion"])});E("JS");v(null,"JS.SpaceGroup","java.lang.Character java.util.Arrays $.Hashtable JU.AU $.Lst $.M4 $.P3 $.PT $.SB JS.HallInfo $.HallTranslation $.SymmetryOperation JU.Logger".split(" "),function(){c$=x(function(){this.index=0;this.isSSG=!1;this.name="unknown!";this.hmSymbolAbbrShort=
this.hmSymbolAlternative=this.hmSymbolAbbr=this.hmSymbolExt=this.hmSymbolFull=this.hmSymbol=this.hallSymbol=null;this.axisChoice=this.uniqueAxis=this.ambiguityType="\x00";this.hallInfo=this.intlTableNumberExt=this.intlTableNumberFull=this.intlTableNumber=null;this.latticeParameter=0;this.finalOperations=this.operations=null;this.operationCount=0;this.latticeOp=-1;this.xyzList=null;this.modDim=0;this.doNormalize=!0;this.isBilbao=this.isBio=!1;A(this,arguments)},JS,"SpaceGroup");c$.getNull=e(c$,"getNull",
function(a){JS.SpaceGroup.getSpaceGroups();return new JS.SpaceGroup(null,a)},"~B");z(c$,function(a,b){this.index=++JS.SpaceGroup.sgIndex;this.init(b&&null==a);b&&null!=a&&this.buildSpaceGroup(a)},"~S,~B");e(c$,"set",function(a){this.doNormalize=a;return this},"~B");e(c$,"init",function(a){this.xyzList=new java.util.Hashtable;this.operationCount=0;a&&this.addSymmetry("x,y,z",0,!1)},"~B");c$.createSpaceGroup=e(c$,"createSpaceGroup",function(a,b,c){var d=null;0<=a?d=JS.SpaceGroup.getSpaceGroups()[a]:
(d=M(c,JU.Lst)?JS.SpaceGroup.createSGFromList(b,c):JS.SpaceGroup.determineSpaceGroupNA(b,c),null==d&&(d=JS.SpaceGroup.createSpaceGroupN(b)));null!=d&&d.generateAllOperators(null);return d},"~N,~S,~O");c$.createSGFromList=e(c$,"createSGFromList",function(a,b){var c=new JS.SpaceGroup("0;--;--;--",!0);c.doNormalize=!1;c.name=a;for(var d=b.size(),h=0;h<d;h++){var e=b.get(h);if(M(e,JS.SymmetryOperation)){var f=c.addOp(e,e.xyz,!1);c.operations[f].setTimeReversal(e.timeReversal)}else c.addSymmetrySM("xyz matrix:"+
e,e)}d=c.getDerivedSpaceGroup();null!=d&&(c=d);return c},"~S,JU.Lst");e(c$,"addSymmetry",function(a,b,c){a=a.toLowerCase();return 0>a.indexOf("[[")&&0>a.indexOf("x4")&&0>a.indexOf(";")&&(0>a.indexOf("x")||0>a.indexOf("y")||0>a.indexOf("z"))?-1:this.addOperation(a,b,c)},"~S,~N,~B");e(c$,"setFinalOperations",function(a,b,c,d){if(null==this.hallInfo&&0!=this.latticeParameter){var h=new JS.HallInfo(JS.HallTranslation.getHallLatticeEquivalent(this.latticeParameter));this.generateAllOperators(h)}this.finalOperations=
null;this.isBio=0<=this.name.indexOf("bio");this.index>=JS.SpaceGroup.getSpaceGroups().length&&(!this.isBio&&0>this.name.indexOf("SSG:")&&0>this.name.indexOf("[subsystem"))&&(h=this.getDerivedSpaceGroup(),null!=h&&(this.name=h.getName()));this.finalOperations=Array(this.operationCount);if(d&&0<c&&null!=a){this.finalOperations[0]=new JS.SymmetryOperation(this.operations[0],a,b,c,!0);var e=a[b],f=JU.P3.newP(e);this.finalOperations[0].rotTrans(f);if(1E-4<f.distance(e))for(h=0;h<c;h++)e=a[b+h],f.setT(e),
this.finalOperations[0].rotTrans(f),e.setT(f)}e=null;for(h=0;h<this.operationCount;h++)this.finalOperations[h]=new JS.SymmetryOperation(this.operations[h],a,b,c,d),e=this.finalOperations[h].setCentering(e,!0)},"~A,~N,~N,~B");e(c$,"getOperationCount",function(){return this.finalOperations.length});e(c$,"getOperation",function(a){return this.finalOperations[a]},"~N");e(c$,"getXyz",function(a,b){return null==this.finalOperations?this.operations[a].getXyz(b):this.finalOperations[a].getXyz(b)},"~N,~B");
e(c$,"newPoint",function(a,b,c,d,h,e){this.finalOperations[a].newPoint(b,c,d,h,e)},"~N,JU.P3,JU.P3,~N,~N,~N");c$.getInfo=e(c$,"getInfo",function(a,b){var c;if(null!=b){0<=a.indexOf("[")&&(a=a.substring(0,a.indexOf("[")).trim());if(a.equals("unspecified!"))return"no space group identified in file";c=JS.SpaceGroup.determineSpaceGroupNA(a,b.getNotionalUnitCell())}else{if(a.equalsIgnoreCase("ALL"))return JS.SpaceGroup.dumpAll();if(a.equalsIgnoreCase("ALLSEITZ"))return JS.SpaceGroup.dumpAllSeitz();c=JS.SpaceGroup.determineSpaceGroupN(a);
if(null==c)c=JS.SpaceGroup.createSpaceGroupN(a);else{for(var d=new JU.SB;null!=c;)d.append(c.dumpInfo(null)),c=JS.SpaceGroup.determineSpaceGroupNS(a,c);return d.toString()}}return null==c?"?":c.dumpInfo(b)},"~S,J.api.SymmetryInterface");e(c$,"dumpInfo",function(){var a=this.dumpCanonicalSeitzList();if(M(a,JS.SpaceGroup))return a.dumpInfo(null);var b=(new JU.SB).append("\nHermann-Mauguin symbol: ");b.append(this.hmSymbol).append(0<this.hmSymbolExt.length?":"+this.hmSymbolExt:"").append("\ninternational table number: ").append(this.intlTableNumber).append(0<
this.intlTableNumberExt.length?":"+this.intlTableNumberExt:"").append("\n\n").appendI(this.operationCount).append(" operators").append(!this.hallInfo.hallSymbol.equals("--")?" from Hall symbol "+this.hallInfo.hallSymbol:"").append(": ");for(var c=0;c<this.operationCount;c++)b.append("\n").append(this.operations[c].xyz);b.append("\n\n").append(null==this.hallInfo?"invalid Hall symbol":this.hallInfo.dumpInfo());b.append("\n\ncanonical Seitz: ").append(a).append("\n----------------------------------------------------\n");
return b.toString()},"J.api.SymmetryInterface");e(c$,"getName",function(){return this.name});e(c$,"getLatticeDesignation",function(){return JS.HallTranslation.getLatticeDesignation(this.latticeParameter)});e(c$,"setLatticeParam",function(a){this.latticeParameter=a;10<a&&(this.latticeParameter=-JS.HallTranslation.getLatticeIndex(JS.HallTranslation.getLatticeCode(a)))},"~N");e(c$,"dumpCanonicalSeitzList",function(){null==this.hallInfo&&(this.hallInfo=new JS.HallInfo(this.hallSymbol));this.generateAllOperators(null);
var a=this.getCanonicalSeitzList();if(this.index>=JS.SpaceGroup.SG.length){var b=JS.SpaceGroup.findSpaceGroup(a);if(null!=b)return b}return(0<=this.index&&this.index<JS.SpaceGroup.SG.length?this.hallSymbol+" = ":"")+a});e(c$,"getDerivedSpaceGroup",function(){if(0<=this.index&&this.index<JS.SpaceGroup.SG.length||0<this.modDim||null==this.operations||0==this.operations.length||0!=this.operations[0].timeReversal)return this;null!=this.finalOperations&&this.setFinalOperations(null,0,0,!1);var a=this.getCanonicalSeitzList();
return null==a?null:JS.SpaceGroup.findSpaceGroup(a)});e(c$,"getCanonicalSeitzList",function(){for(var a=Array(this.operationCount),b=0;b<this.operationCount;b++)a[b]=JS.SymmetryOperation.dumpSeitz(this.operations[b],!0);java.util.Arrays.sort(a,0,this.operationCount);for(var c=(new JU.SB).append("\n["),b=0;b<this.operationCount;b++)c.append(a[b].$replace("\t"," ").$replace("\n"," ")).append("; ");c.append("]");return c.toString()});c$.findSpaceGroup=e(c$,"findSpaceGroup",function(a){JS.SpaceGroup.getSpaceGroups();
null==JS.SpaceGroup.canonicalSeitzList&&(JS.SpaceGroup.canonicalSeitzList=Array(JS.SpaceGroup.SG.length));for(var b=0;b<JS.SpaceGroup.SG.length;b++)if(null==JS.SpaceGroup.canonicalSeitzList[b]&&(JS.SpaceGroup.canonicalSeitzList[b]=JS.SpaceGroup.SG[b].dumpCanonicalSeitzList()),0<=JS.SpaceGroup.canonicalSeitzList[b].indexOf(a))return JS.SpaceGroup.SG[b];return null},"~S");c$.dumpAll=e(c$,"dumpAll",function(){var a=new JU.SB;JS.SpaceGroup.getSpaceGroups();for(var b=0;b<JS.SpaceGroup.SG.length;b++)a.append("\n----------------------\n"+
JS.SpaceGroup.SG[b].dumpInfo(null));return a.toString()});c$.dumpAllSeitz=e(c$,"dumpAllSeitz",function(){JS.SpaceGroup.getSpaceGroups();for(var a=new JU.SB,b=0;b<JS.SpaceGroup.SG.length;b++)a.append("\n").appendO(JS.SpaceGroup.SG[b].dumpCanonicalSeitzList());return a.toString()});e(c$,"setLattice",function(a,b){this.latticeParameter=JS.HallTranslation.getLatticeIndex(a);b||(this.latticeParameter=-this.latticeParameter)},"~S,~B");c$.createSpaceGroupN=e(c$,"createSpaceGroupN",function(a){JS.SpaceGroup.getSpaceGroups();
a=a.trim();var b=JS.SpaceGroup.determineSpaceGroupN(a),c;null==b&&(c=new JS.HallInfo(a),0<c.nRotations?(b=new JS.SpaceGroup("0;--;--;"+a,!0),b.hallInfo=c):0<=a.indexOf(",")&&(b=new JS.SpaceGroup("0;--;--;--",!0),b.doNormalize=!1,b.generateOperatorsFromXyzInfo(a)));null!=b&&b.generateAllOperators(null);return b},"~S");e(c$,"addOperation",function(a,b,c){if(null==a||3>a.length)return this.init(!1),-1;var d="="==a.charAt(0);d&&(a=a.substring(1));var h=this.checkXYZlist(a);if(0<=h)return h;a.startsWith("x1,x2,x3,x4")&&
0==this.modDim?(this.xyzList.clear(),this.operationCount=0,this.modDim=JU.PT.parseInt(a.substring(a.lastIndexOf("x")+1))-3):a.equals("x,y,z,m")&&(this.xyzList.clear(),this.operationCount=0);b=new JS.SymmetryOperation(null,null,0,b,this.doNormalize);return!b.setMatrixFromXYZ(a,this.modDim,c)?(JU.Logger.error("couldn't interpret symmetry operation: "+a),-1):this.addOp(b,a,d)},"~S,~N,~B");e(c$,"checkXYZlist",function(a){return this.xyzList.containsKey(a)&&!(0<this.latticeOp&&0>a.indexOf("/"))?this.xyzList.get(a).intValue():
-1},"~S");e(c$,"addOp",function(a,b,c){var d=a.xyz;if(!c){c=this.checkXYZlist(d);if(0<=c)return c;0>this.latticeOp&&(c=0<this.modDim?JS.SymmetryOperation.replaceXn(d,this.modDim+3):d,c=JU.PT.replaceAllCharacters(c,"+123/",""),this.xyzList.containsKey(c)?this.latticeOp=this.operationCount:this.xyzList.put(c,Integer.$valueOf(this.operationCount)));this.xyzList.put(d,Integer.$valueOf(this.operationCount))}d.equals(b)||this.xyzList.put(b,Integer.$valueOf(this.operationCount));null==this.operations&&(this.operations=
Array(4));this.operationCount==this.operations.length&&(this.operations=JU.AU.arrayCopyObject(this.operations,2*this.operationCount));this.operations[this.operationCount++]=a;a.index=this.operationCount;JU.Logger.debugging&&JU.Logger.debug("\naddOperation "+this.operationCount+a.dumpInfo());return this.operationCount-1},"JS.SymmetryOperation,~S,~B");e(c$,"generateOperatorsFromXyzInfo",function(a){this.init(!0);a=JU.PT.split(a.toLowerCase(),";");for(var b=0;b<a.length;b++)this.addSymmetry(a[b],0,!1)},
"~S");e(c$,"generateAllOperators",function(a){if(null==a){a=this.hallInfo;if(0<this.operationCount)return;this.operations=Array(4);if(null==this.hallInfo||0==this.hallInfo.nRotations)a=this.hallInfo=new JS.HallInfo(this.hallSymbol);this.setLattice(this.hallInfo.latticeCode,this.hallInfo.isCentrosymmetric);this.init(!0)}for(var b=new JU.M4,c=new JU.M4,d=Array(7),h=0;7>h;h++)d[h]=new JU.M4;for(h=0;h<a.nRotations;h++){b.setM4(a.rotationTerms[h].seitzMatrix12ths);var e=a.rotationTerms[h].order;d[0].setIdentity();
for(var f=this.operationCount,g=1;g<=e;g++){d[g].mul2(b,d[0]);d[0].setM4(d[g]);for(var j=0;j<f;j++){c.mul2(d[g],this.operations[j]);JS.SymmetryOperation.normalizeTranslation(c);var l=JS.SymmetryOperation.getXYZFromMatrix(c,!0,!0,!0);this.addSymmetrySM(l,c)}}}},"JS.HallInfo");e(c$,"addSymmetrySM",function(a,b){var c=this.addOperation(a,0,!1);0<=c&&this.operations[c].setM4(b);return c},"~S,JU.M4");c$.determineSpaceGroupN=e(c$,"determineSpaceGroupN",function(a){return JS.SpaceGroup.determineSpaceGroup(a,
0,0,0,0,0,0,-1)},"~S");c$.determineSpaceGroupNS=e(c$,"determineSpaceGroupNS",function(a,b){return JS.SpaceGroup.determineSpaceGroup(a,0,0,0,0,0,0,b.index)},"~S,JS.SpaceGroup");c$.determineSpaceGroupNA=e(c$,"determineSpaceGroupNA",function(a,b){return null==b?JS.SpaceGroup.determineSpaceGroup(a,0,0,0,0,0,0,-1):JS.SpaceGroup.determineSpaceGroup(a,b[0],b[1],b[2],b[3],b[4],b[5],-1)},"~S,~A");c$.determineSpaceGroup=e(c$,"determineSpaceGroup",function(a,b,c,d,h,e,f,g){a=JS.SpaceGroup.determineSpaceGroupIndex(a,
b,c,d,h,e,f,g);return 0<=a?JS.SpaceGroup.SG[a]:null},"~S,~N,~N,~N,~N,~N,~N,~N");c$.determineSpaceGroupIndex=e(c$,"determineSpaceGroupIndex",function(a,b,c,d,h,e,f,g){JS.SpaceGroup.getSpaceGroups();0>g&&(g=JS.SpaceGroup.SG.length);a=a.trim().toLowerCase();var j=!1;a.startsWith("bilbao:")&&(j=!0,a=a.substring(7));var l=a.startsWith("hall:")?5:a.startsWith("hm:")?3:0;0<l?a=a.substring(l):a.contains("[")&&(l=5,a=a.substring(0,a.indexOf("[")).trim());var p=a,k,n=!1;a=a.$replace("_"," ");2<=a.length&&(k=
0==a.indexOf("-")?2:1,k<a.length&&" "!=a.charAt(k)&&(a=a.substring(0,k)+" "+a.substring(k)),a=a.substring(0,2).toUpperCase()+a.substring(2));var q="";if(0<(k=a.indexOf(":")))q=a.substring(k+1),a=a.substring(0,k).trim(),n=!0;5!=l&&(!n&&JU.PT.isOneOf(a,JS.SpaceGroup.ambiguousNames))&&(q="?",n=!0);var t=JU.PT.replaceAllCharacters(a," ()",""),s;if(3!=l&&!n)for(k=g;0<=--k;)if(JS.SpaceGroup.SG[k].hallSymbol.equals(a))return k;if(5!=l){if(3!=l)for(k=g;0<=--k;)if(JS.SpaceGroup.SG[k].intlTableNumberFull.equals(p))return k;
for(k=g;0<=--k;)if(JS.SpaceGroup.SG[k].hmSymbolFull.equals(p))return k;for(k=g;0<=--k;)if(null!=(s=JS.SpaceGroup.SG[k]).hmSymbolAlternative&&s.hmSymbolAlternative.equals(p))return k;if(n){for(k=g;0<=--k;)if((s=JS.SpaceGroup.SG[k]).hmSymbolAbbr.equals(t)&&s.intlTableNumberExt.equals(q))return k;for(k=g;0<=--k;)if((s=JS.SpaceGroup.SG[k]).hmSymbolAbbrShort.equals(t)&&s.intlTableNumberExt.equals(q))return k}a=JS.SpaceGroup.determineUniqueAxis(b,c,d,h,e,f);if(!n||"?"==q.charAt(0))for(k=0;k<g;k++)if(((s=
JS.SpaceGroup.SG[k]).hmSymbolAbbr.equals(t)||s.hmSymbolAbbrShort.equals(t))&&(!j||s.isBilbao))switch(s.ambiguityType){case "\x00":return k;case "a":if(s.uniqueAxis==a||"\x00"==a)return k;break;case "o":if(0==q.length){if(s.hmSymbolExt.equals("2"))return k}else if(s.hmSymbolExt.equals(q))return k;break;case "t":if(0==q.length){if("h"==s.axisChoice)return k}else if((s.axisChoice+"").equals(q))return k}}if(0==q.length)for(k=0;k<g;k++)if((s=JS.SpaceGroup.SG[k]).intlTableNumber.equals(p)&&(!j||s.isBilbao))return k;
return-1},"~S,~N,~N,~N,~N,~N,~N,~N");c$.determineUniqueAxis=e(c$,"determineUniqueAxis",function(a,b,c,d,h,e){return a==b?b==c?"\x00":"c":b==c?"a":c==a?"b":d==h?h==e?"\x00":"c":h==e?"a":e==d?"b":"\x00"},"~N,~N,~N,~N,~N,~N");e(c$,"buildSpaceGroup",function(a){a=JU.PT.split(a.toLowerCase(),";");this.intlTableNumberFull=a[0].trim();this.isBilbao=5>a.length&&!this.intlTableNumberFull.equals("0");var b=JU.PT.split(this.intlTableNumberFull,":");this.intlTableNumber=b[0];this.intlTableNumberExt=1==b.length?
"":b[1];this.ambiguityType="\x00";0<this.intlTableNumberExt.length&&(this.intlTableNumberExt.equals("h")||this.intlTableNumberExt.equals("r")?(this.ambiguityType="t",this.axisChoice=this.intlTableNumberExt.charAt(0)):this.intlTableNumberExt.startsWith("1")||this.intlTableNumberExt.startsWith("2")?this.ambiguityType="o":2>=this.intlTableNumberExt.length?(this.ambiguityType="a",this.uniqueAxis=this.intlTableNumberExt.charAt(0)):this.intlTableNumberExt.contains("-")&&(this.ambiguityType="-"));this.hmSymbolFull=
Character.toUpperCase(a[2].charAt(0))+a[2].substring(1);b=JU.PT.split(this.hmSymbolFull,":");this.hmSymbol=b[0];this.hmSymbolExt=1==b.length?"":b[1];b=this.hmSymbol.indexOf(" -3");1<=b&&0<="admn".indexOf(this.hmSymbol.charAt(b-1))&&(this.hmSymbolAlternative=(this.hmSymbol.substring(0,b)+" 3"+this.hmSymbol.substring(b+3)).toLowerCase());this.hmSymbolAbbr=JU.PT.rep(this.hmSymbol," ","");this.hmSymbolAbbrShort=JU.PT.rep(this.hmSymbol," 1","");this.hmSymbolAbbrShort=JU.PT.rep(this.hmSymbolAbbrShort," ",
"");this.hallSymbol=a[3];1<this.hallSymbol.length&&(this.hallSymbol=this.hallSymbol.substring(0,2).toUpperCase()+this.hallSymbol.substring(2));a=this.intlTableNumber+this.hallSymbol;"0"!=this.intlTableNumber.charAt(0)&&JS.SpaceGroup.lastInfo.equals(a)&&(JS.SpaceGroup.ambiguousNames+=this.hmSymbol+";");JS.SpaceGroup.lastInfo=a;this.name=this.hallSymbol+" ["+this.hmSymbolFull+"] #"+this.intlTableNumber},"~S");c$.getSpaceGroups=e(c$,"getSpaceGroups",function(){return null==JS.SpaceGroup.SG?JS.SpaceGroup.SG=
JS.SpaceGroup.createSpaceGroups():JS.SpaceGroup.SG});c$.createSpaceGroups=e(c$,"createSpaceGroups",function(){for(var a=JS.SpaceGroup.STR_SG.length,b=Array(a),c=0;c<a;c++)b[c]=new JS.SpaceGroup(JS.SpaceGroup.STR_SG[c],!0);JS.SpaceGroup.STR_SG=null;return b});e(c$,"addLatticeVectors",function(a){if(0<=this.latticeOp||0==a.size())return!1;for(var b=this.latticeOp=this.operationCount,c=a.get(0).length==this.modDim+4,d=-2,h=0;h<a.size();h++){var e=a.get(h);c&&(d=n(e[this.modDim+3]),e=JU.AU.arrayCopyF(e,
this.modDim+3));if(e.length>this.modDim+3)return!1;for(var f=0;f<b;f++){var g=new JS.SymmetryOperation(null,null,0,0,this.doNormalize);g.modDim=this.modDim;var j=this.operations[f];g.linearRotTrans=JU.AU.arrayCopyF(j.linearRotTrans,-1);g.setFromMatrix(e,!1);-2!=d&&g.setTimeReversal(j.timeReversal*d);g.xyzOriginal=g.xyz;this.addOp(g,g.xyz,!0)}}return!0},"JU.Lst");e(c$,"getSiteMultiplicity",function(a,b){for(var c=this.finalOperations.length,d=new JU.Lst,h=c;0<=--h;){var e=JU.P3.newP(a);this.finalOperations[h].rotTrans(e);
b.unitize(e);for(var f=d.size();0<=--f;){var g=d.get(f);if(1E-6>e.distanceSquared(g)){e=null;break}}null!=e&&d.addLast(e)}return r(c/d.size())},"JU.P3,JS.UnitCell");L(c$,"canonicalSeitzList",null,"NAME_HALL",5,"NAME_HM",3,"sgIndex",-1,"ambiguousNames","","lastInfo","","SG",null,"STR_SG",'1;c1^1;p 1;p 1,2;ci^1;p -1;-p 1,3:b;c2^1;p 1 2 1;p 2y,3:b;c2^1;p 2;p 2y,3:c;c2^1;p 1 1 2;p 2,3:a;c2^1;p 2 1 1;p 2x,4:b;c2^2;p 1 21 1;p 2yb,4:b;c2^2;p 21;p 2yb,4:b*;c2^2;p 1 21 1*;p 2y1,4:c;c2^2;p 1 1 21;p 2c,4:c*;c2^2;p 1 1 21*;p 21,4:a;c2^2;p 21 1 1;p 2xa,4:a*;c2^2;p 21 1 1*;p 2x1,5:b1;c2^3;c 1 2 1;c 2y,5:b1;c2^3;c 2;c 2y,5:b2;c2^3;a 1 2 1;a 2y,5:b3;c2^3;i 1 2 1;i 2y,5:c1;c2^3;a 1 1 2;a 2,5:c2;c2^3;b 1 1 2;b 2,5:c3;c2^3;i 1 1 2;i 2,5:a1;c2^3;b 2 1 1;b 2x,5:a2;c2^3;c 2 1 1;c 2x,5:a3;c2^3;i 2 1 1;i 2x,6:b;cs^1;p 1 m 1;p -2y,6:b;cs^1;p m;p -2y,6:c;cs^1;p 1 1 m;p -2,6:a;cs^1;p m 1 1;p -2x,7:b1;cs^2;p 1 c 1;p -2yc,7:b1;cs^2;p c;p -2yc,7:b2;cs^2;p 1 n 1;p -2yac,7:b2;cs^2;p n;p -2yac,7:b3;cs^2;p 1 a 1;p 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E("JS");v(null,"JS.HallInfo",["JU.P3i","$.SB","JS.HallRotationTerm","$.HallTranslation","JU.Logger"],function(){c$=x(function(){this.primitiveHallSymbol=this.hallSymbol=null;this.latticeCode="\x00";this.latticeExtension=null;this.isCentrosymmetric=!1;this.nRotations=0;this.vectorCode=this.vector12ths=this.rotationTerms=null;A(this,arguments)},JS,"HallInfo");I(c$,function(){this.rotationTerms=Array(16)});z(c$,function(a){try{var b=this.hallSymbol=a.trim(),b=this.extractLatticeInfo(b);if(0!=JS.HallTranslation.getLatticeIndex(this.latticeCode)){this.latticeExtension=
JS.HallTranslation.getLatticeExtension(this.latticeCode,this.isCentrosymmetric);b=this.extractVectorInfo(b)+this.latticeExtension;JU.Logger.debugging&&JU.Logger.debug("Hallinfo: "+a+" "+b);a=0;var c="\x00";for(this.primitiveHallSymbol="P";0<b.length&&16>this.nRotations;){var b=this.extractRotationInfo(b,a,c),d=this.rotationTerms[this.nRotations-1];a=d.order;c=d.axisType;this.primitiveHallSymbol+=" "+d.primitiveCode}this.primitiveHallSymbol+=this.vectorCode}}catch(h){if(P(h,Exception))JU.Logger.error("Invalid Hall symbol "+
h),this.nRotations=0;else throw h;}},"~S");e(c$,"dumpInfo",function(){var a=new JU.SB;a.append("\nHall symbol: ").append(this.hallSymbol).append("\nprimitive Hall symbol: ").append(this.primitiveHallSymbol).append("\nlattice type: ").append(this.getLatticeDesignation());for(var b=0;b<this.nRotations;b++)a.append("\n\nrotation term ").appendI(b+1).append(this.rotationTerms[b].dumpInfo(this.vectorCode));return a.toString()});e(c$,"getLatticeDesignation",function(){return JS.HallTranslation.getLatticeDesignation2(this.latticeCode,
this.isCentrosymmetric)});e(c$,"extractLatticeInfo",function(a){var b=a.indexOf(" ");if(0>b)return"";var c=a.substring(0,b).toUpperCase();this.latticeCode=c.charAt(0);"-"==this.latticeCode&&(this.isCentrosymmetric=!0,this.latticeCode=c.charAt(1));return a.substring(b+1).trim()},"~S");e(c$,"extractVectorInfo",function(a){this.vector12ths=new JU.P3i;this.vectorCode="";var b=a.indexOf("("),c=a.indexOf(")",b);0<b&&c>b&&(c=a.substring(b+1,c),this.vectorCode=" ("+c+")",a=a.substring(0,b).trim(),b=c.indexOf(" "),
0<=b&&(this.vector12ths.x=Integer.parseInt(c.substring(0,b)),c=c.substring(b+1).trim(),b=c.indexOf(" "),0<=b&&(this.vector12ths.y=Integer.parseInt(c.substring(0,b)),c=c.substring(b+1).trim())),this.vector12ths.z=Integer.parseInt(c));return a},"~S");e(c$,"extractRotationInfo",function(a,b,c){var d=a.indexOf(" "),h;0<=d?(h=a.substring(0,d),a=a.substring(d+1).trim()):(h=a,a="");this.rotationTerms[this.nRotations]=new JS.HallRotationTerm(this,h,b,c);this.nRotations++;return a},"~S,~N,~S")});E("JS");v(["JU.M4"],
"JS.HallRotationTerm",["JU.SB","JS.HallRotation","$.HallTranslation","$.SymmetryOperation","JU.Logger"],function(){c$=x(function(){this.seitzMatrix12ths=this.translation=this.rotation=this.translationString=this.lookupCode=this.primitiveCode=this.inputCode=null;this.isImproper=!1;this.order=0;this.diagonalReferenceAxis=this.axisType="\x00";this.allPositive=!0;A(this,arguments)},JS,"HallRotationTerm");I(c$,function(){this.seitzMatrix12ths=new JU.M4});z(c$,function(a,b,c,d){this.inputCode=b;b+="   ";
"-"==b.charAt(0)&&(this.isImproper=!0,b=b.substring(1));this.primitiveCode="";this.order=b.charCodeAt(0)-48;this.axisType=this.diagonalReferenceAxis="\x00";var h=2,e;switch(e=b.charAt(1)){case "x":case "y":case "z":switch(b.charAt(2)){case "'":case '"':this.diagonalReferenceAxis=e,e=b.charAt(2),h++}case "*":this.axisType=e;break;case "'":case '"':this.axisType=e;switch(b.charAt(2)){case "x":case "y":case "z":this.diagonalReferenceAxis=b.charAt(2);h++;break;default:this.diagonalReferenceAxis=d}break;
default:this.axisType=1==this.order?"_":0==a.nRotations?"z":2==a.nRotations?"*":2==c||4==c?"x":"'",b=b.substring(0,1)+this.axisType+b.substring(1)}this.primitiveCode+="_"==this.axisType?"1":b.substring(0,2);"\x00"!=this.diagonalReferenceAxis&&(b=b.substring(0,1)+this.diagonalReferenceAxis+this.axisType+b.substring(h),this.primitiveCode+=this.diagonalReferenceAxis,h=3);this.lookupCode=b.substring(0,h);this.rotation=JS.HallRotation.lookup(this.lookupCode);if(null==this.rotation)JU.Logger.error("Rotation lookup could not find "+
this.inputCode+" ? "+this.lookupCode);else{this.translation=new JS.HallTranslation("\x00",null);this.translationString="";for(c=b.length;h<c;h++)d=b.charAt(h),d=JS.HallTranslation.getHallTranslation(d,this.order),null!=d&&(this.translationString+=""+d.translationCode,this.translation.rotationShift12ths+=d.rotationShift12ths,this.translation.vectorShift12ths.add(d.vectorShift12ths));this.primitiveCode=(this.isImproper?"-":"")+this.primitiveCode+this.translationString;this.seitzMatrix12ths.setM4(this.isImproper?
this.rotation.seitzMatrixInv:this.rotation.seitzMatrix);this.seitzMatrix12ths.m03=this.translation.vectorShift12ths.x;this.seitzMatrix12ths.m13=this.translation.vectorShift12ths.y;this.seitzMatrix12ths.m23=this.translation.vectorShift12ths.z;switch(this.axisType){case "x":this.seitzMatrix12ths.m03+=this.translation.rotationShift12ths;break;case "y":this.seitzMatrix12ths.m13+=this.translation.rotationShift12ths;break;case "z":this.seitzMatrix12ths.m23+=this.translation.rotationShift12ths}0<a.vectorCode.length&&
(h=JU.M4.newM4(null),c=JU.M4.newM4(null),a=a.vector12ths,h.m03=a.x,h.m13=a.y,h.m23=a.z,c.m03=-a.x,c.m13=-a.y,c.m23=-a.z,this.seitzMatrix12ths.mul2(h,this.seitzMatrix12ths),this.seitzMatrix12ths.mul(c));JU.Logger.debugging&&JU.Logger.debug("code = "+b+"; primitive code ="+this.primitiveCode+"\n Seitz Matrix(12ths):"+this.seitzMatrix12ths)}},"JS.HallInfo,~S,~N,~S");e(c$,"dumpInfo",function(a){var b=new JU.SB;b.append("\ninput code: ").append(this.inputCode).append("; primitive code: ").append(this.primitiveCode).append("\norder: ").appendI(this.order).append(this.isImproper?
" (improper axis)":"");"_"!=this.axisType&&(b.append("; axisType: ").appendC(this.axisType),"\x00"!=this.diagonalReferenceAxis&&b.appendC(this.diagonalReferenceAxis));0<this.translationString.length&&b.append("; translation: ").append(this.translationString);0<a.length&&b.append("; vector offset: ").append(a);null!=this.rotation&&b.append("\noperator: ").append(this.getXYZ(this.allPositive)).append("\nSeitz matrix:\n").append(JS.SymmetryOperation.dumpSeitz(this.seitzMatrix12ths,!1));return b.toString()},
"~S");e(c$,"getXYZ",function(a){return JS.SymmetryOperation.getXYZFromMatrix(this.seitzMatrix12ths,!0,a,!0)},"~B")});E("JS");v(["JU.M4"],"JS.HallRotation",null,function(){c$=x(function(){this.seitzMatrixInv=this.seitzMatrix=this.rotCode=null;A(this,arguments)},JS,"HallRotation");I(c$,function(){this.seitzMatrix=new JU.M4;this.seitzMatrixInv=new JU.M4});z(c$,function(a,b){this.rotCode=a;var c=H(16,0),d=H(16,0);c[15]=d[15]=1;for(var h=0,e=0;11>e;h++){var f=0;switch(b.charAt(h)){case " ":e++;continue;
case "+":case "1":f=1;break;case "-":f=-1}c[e]=f;d[e]=-f;e++}this.seitzMatrix.setA(c);this.seitzMatrixInv.setA(d)},"~S,~S");c$.lookup=e(c$,"lookup",function(a){for(var b=JS.HallRotation.getHallTerms().length;0<=--b;)if(JS.HallRotation.hallRotationTerms[b].rotCode.equals(a))return JS.HallRotation.hallRotationTerms[b];return null},"~S");c$.getHallTerms=e(c$,"getHallTerms",function(){return null==JS.HallRotation.hallRotationTerms?JS.HallRotation.hallRotationTerms=[new JS.HallRotation("1_","+00 0+0 00+"),
new JS.HallRotation("2x","+00 0-0 00-"),new JS.HallRotation("2y","-00 0+0 00-"),new JS.HallRotation("2z","-00 0-0 00+"),new JS.HallRotation("2'","0-0 -00 00-"),new JS.HallRotation('2"',"0+0 +00 00-"),new JS.HallRotation("2x'","-00 00- 0-0"),new JS.HallRotation('2x"',"-00 00+ 0+0"),new JS.HallRotation("2y'","00- 0-0 -00"),new JS.HallRotation('2y"',"00+ 0-0 +00"),new JS.HallRotation("2z'","0-0 -00 00-"),new JS.HallRotation('2z"',"0+0 +00 00-"),new JS.HallRotation("3x","+00 00- 0+-"),new JS.HallRotation("3y",
"-0+ 0+0 -00"),new JS.HallRotation("3z","0-0 +-0 00+"),new JS.HallRotation("3*","00+ +00 0+0"),new JS.HallRotation("4x","+00 00- 0+0"),new JS.HallRotation("4y","00+ 0+0 -00"),new JS.HallRotation("4z","0-0 +00 00+"),new JS.HallRotation("6x","+00 0+- 0+0"),new JS.HallRotation("6y","00+ 0+0 -0+"),new JS.HallRotation("6z","+-0 +00 00+")]:JS.HallRotation.hallRotationTerms});L(c$,"hallRotationTerms",null)});E("JS");v(null,"JS.HallTranslation",["JU.P3i"],function(){c$=x(function(){this.translationCode="\x00";
this.rotationShift12ths=this.rotationOrder=0;this.vectorShift12ths=null;A(this,arguments)},JS,"HallTranslation");z(c$,function(a,b){this.translationCode=a;if(null!=b){if(0<=b.z){this.vectorShift12ths=b;return}this.rotationOrder=b.x;this.rotationShift12ths=b.y}this.vectorShift12ths=new JU.P3i},"~S,JU.P3i");c$.getHallLatticeEquivalent=e(c$,"getHallLatticeEquivalent",function(a){var b=JS.HallTranslation.getLatticeCode(a);return(0<a?"-":"")+b+" 1"},"~N");c$.getLatticeIndex=e(c$,"getLatticeIndex",function(a){for(var b=
1,c=3;b<=JS.HallTranslation.nLatticeTypes;b++,c+=3)if(JS.HallTranslation.latticeTranslationData[c].charAt(0)==a)return b;return 0},"~S");c$.getLatticeCode=e(c$,"getLatticeCode",function(a){0>a&&(a=-a);return 0==a?"\x00":a>JS.HallTranslation.nLatticeTypes?JS.HallTranslation.getLatticeCode(JS.HallTranslation.getLatticeIndex(String.fromCharCode(a))):JS.HallTranslation.latticeTranslationData[3*a].charAt(0)},"~N");c$.getLatticeDesignation=e(c$,"getLatticeDesignation",function(a){var b=0<a;0>a&&(a=-a);
return 0==a||a>JS.HallTranslation.nLatticeTypes?"":(b?"-":"")+JS.HallTranslation.getLatticeCode(a)+": "+(b?"centrosymmetric ":"")+JS.HallTranslation.latticeTranslationData[3*a+1]},"~N");c$.getLatticeDesignation2=e(c$,"getLatticeDesignation2",function(a,b){var c=JS.HallTranslation.getLatticeIndex(a);b||(c=-c);return JS.HallTranslation.getLatticeDesignation(c)},"~S,~B");c$.getLatticeExtension=e(c$,"getLatticeExtension",function(a,b){for(var c=1,d=3;c<=JS.HallTranslation.nLatticeTypes;c++,d+=3)if(JS.HallTranslation.latticeTranslationData[d].charAt(0)==
a)return JS.HallTranslation.latticeTranslationData[d+2]+(b?" -1":"");return""},"~S,~B");c$.getHallTerms=e(c$,"getHallTerms",function(){return null==JS.HallTranslation.hallTranslationTerms?JS.HallTranslation.hallTranslationTerms=[new JS.HallTranslation("a",JU.P3i.new3(6,0,0)),new JS.HallTranslation("b",JU.P3i.new3(0,6,0)),new JS.HallTranslation("c",JU.P3i.new3(0,0,6)),new JS.HallTranslation("n",JU.P3i.new3(6,6,6)),new JS.HallTranslation("u",JU.P3i.new3(3,0,0)),new JS.HallTranslation("v",JU.P3i.new3(0,
3,0)),new JS.HallTranslation("w",JU.P3i.new3(0,0,3)),new JS.HallTranslation("d",JU.P3i.new3(3,3,3)),new JS.HallTranslation("1",JU.P3i.new3(2,6,-1)),new JS.HallTranslation("1",JU.P3i.new3(3,4,-1)),new JS.HallTranslation("2",JU.P3i.new3(3,8,-1)),new JS.HallTranslation("1",JU.P3i.new3(4,3,-1)),new JS.HallTranslation("3",JU.P3i.new3(4,9,-1)),new JS.HallTranslation("1",JU.P3i.new3(6,2,-1)),new JS.HallTranslation("2",JU.P3i.new3(6,4,-1)),new JS.HallTranslation("4",JU.P3i.new3(6,8,-1)),new JS.HallTranslation("5",
JU.P3i.new3(6,10,-1)),new JS.HallTranslation("r",JU.P3i.new3(4,8,8)),new JS.HallTranslation("s",JU.P3i.new3(8,8,4)),new JS.HallTranslation("t",JU.P3i.new3(8,4,8))]:JS.HallTranslation.hallTranslationTerms});c$.getHallTranslation=e(c$,"getHallTranslation",function(a,b){for(var c=null,d=JS.HallTranslation.getHallTerms().length;0<=--d;){var h=JS.HallTranslation.hallTranslationTerms[d];if(h.translationCode==a&&(0==h.rotationOrder||h.rotationOrder==b)){c=new JS.HallTranslation(a,null);c.translationCode=
a;c.rotationShift12ths=h.rotationShift12ths;c.vectorShift12ths=h.vectorShift12ths;break}}return c},"~S,~N");L(c$,"latticeTranslationData","\x00;unknown;;P;primitive;;I;body-centered; 1n;R;rhombohedral; 1r 1r;F;face-centered; 1ab 1bc 1ac;A;A-centered; 1bc;B;B-centered; 1ac;C;C-centered; 1ab;S;rhombohedral(S); 1s 1s;T;rhombohedral(T); 1t 1t".split(";"));c$.nLatticeTypes=c$.prototype.nLatticeTypes=r(JS.HallTranslation.latticeTranslationData.length/3)-1;L(c$,"hallTranslationTerms",null)});E("JS");v(["JU.M4"],
"JS.SymmetryOperation","java.lang.Float JU.Matrix $.P3 $.PT $.SB $.V3 JU.Logger $.Parser".split(" "),function(){c$=x(function(){this.xyz=this.xyzOriginal=null;this.doNormalize=!0;this.isFinalized=!1;this.opId=0;this.myLabels=this.atomTest=this.centering=null;this.modDim=0;this.rsvs=this.linearRotTrans=null;this.isBio=!1;this.sigma=null;this.index=0;this.subsystemCode=null;this.timeReversal=0;this.isCenteringOp=this.unCentered=!1;this.magOp=3.4028235E38;A(this,arguments)},JS,"SymmetryOperation",JU.M4);
e(c$,"setSigma",function(a,b){this.subsystemCode=a;this.sigma=b},"~S,JU.Matrix");Z(c$,function(a,b,c,d,h){this.doNormalize=h;null==a?this.opId=d:(this.xyzOriginal=a.xyzOriginal,this.xyz=a.xyz,this.opId=a.opId,this.modDim=a.modDim,this.myLabels=a.myLabels,this.index=a.index,this.linearRotTrans=a.linearRotTrans,this.sigma=a.sigma,this.subsystemCode=a.subsystemCode,this.timeReversal=a.timeReversal,this.setMatrix(!1),a.isFinalized||this.doFinalize(),h&&null==this.sigma&&this.setOffset(b,c,d))},"JS.SymmetryOperation,~A,~N,~N,~B");
e(c$,"setGamma",function(a){for(var b=3+this.modDim,c=(this.rsvs=new JU.Matrix(null,b+1,b+1)).getArray(),d=R(b,0),h=0,e=0;e<b;e++){for(var f=0;f<b;f++)c[e][f]=this.linearRotTrans[h++];d[e]=(a?-1:1)*this.linearRotTrans[h++]}c[b][b]=1;a&&(this.rsvs=this.rsvs.inverse());for(e=0;e<b;e++)c[e][b]=d[e];c=this.rsvs.getSubmatrix(0,0,3,3).getArray();for(e=0;3>e;e++)for(f=0;4>f;f++)this.setElement(e,f,3>f?c[e][f]:d[e]);this.setElement(3,3,1)},"~B");e(c$,"doFinalize",function(){this.m03/=12;this.m13/=12;this.m23/=
12;if(0<this.modDim)for(var a=this.rsvs.getArray(),b=a.length-1;0<=--b;)a[b][3+this.modDim]/=12;this.isFinalized=!0});e(c$,"getXyz",function(a){return a&&0==this.modDim||null==this.xyzOriginal?this.xyz:this.xyzOriginal},"~B");e(c$,"newPoint",function(a,b,c,d,h){this.rotTrans2(a,b);b.add3(c,d,h)},"JU.P3,JU.P3,~N,~N,~N");e(c$,"dumpInfo",function(){return"\n"+this.xyz+"\ninternal matrix representation:\n"+this.toString()});c$.dumpSeitz=e(c$,"dumpSeitz",function(a,b){for(var c=new JU.SB,d=H(4,0),h=0;3>
h;h++){a.getRow(h,d);c.append("[\t");for(var e=0;3>e;e++)c.appendI(n(d[e])).append("\t");c.append(JS.SymmetryOperation.twelfthsOf(b?(n(d[3])+12)%12:n(d[3]))).append("\t]\n")}return c.toString()},"JU.M4,~B");e(c$,"setMatrixFromXYZ",function(a,b,c){if(null==a)return!1;this.xyzOriginal=a;a=a.toLowerCase();this.setModDim(b);var d=a.startsWith("!");d&&(a=a.substring(1));if(0==a.indexOf("xyz matrix:"))return this.xyz=a,JU.Parser.parseStringInfestedFloatArray(a,null,this.linearRotTrans),this.setFromMatrix(null,
d);if(0==a.indexOf("[[")){a=a.$replace("["," ").$replace("]"," ").$replace(","," ");JU.Parser.parseStringInfestedFloatArray(a,null,this.linearRotTrans);for(b=this.linearRotTrans.length;0<=--b;)if(Float.isNaN(this.linearRotTrans[b]))return!1;this.setMatrix(d);this.isFinalized=!0;this.xyz=(this.isBio=0<=a.indexOf("bio"))?this.toString():JS.SymmetryOperation.getXYZFromMatrix(this,!1,!1,!1);return!0}if(0==b&&0<=a.indexOf("x4"))for(b=14;4<=--b;)if(0<=a.indexOf("x"+b)){this.setModDim(b-3);break}a.endsWith("m")&&
(this.timeReversal=0<=a.indexOf("-m")?-1:1,c=!0);a=JS.SymmetryOperation.getMatrixFromString(this,a,this.linearRotTrans,c);if(null==a)return!1;this.setMatrix(d);this.xyz=d?JS.SymmetryOperation.getXYZFromMatrix(this,!0,!1,!1):a;0!=this.timeReversal&&(this.xyz+=1==this.timeReversal?",m":",-m");JU.Logger.debugging&&JU.Logger.debug(""+this);return!0},"~S,~N,~B");e(c$,"setModDim",function(a){this.modDim=a;0<a&&(this.myLabels=JS.SymmetryOperation.labelsXn);this.linearRotTrans=H((a+4)*(a+4),0)},"~N");e(c$,
"setMatrix",function(a){16<this.linearRotTrans.length?this.setGamma(a):(this.setA(this.linearRotTrans),a&&(a=JU.P3.new3(this.m03,this.m13,this.m23),this.invert(),this.rotate(a),a.scale(-1),this.setTranslation(a)))},"~B");e(c$,"setFromMatrix",function(a,b){var c=0,d=0;this.myLabels=0==this.modDim?JS.SymmetryOperation.labelsXYZ:JS.SymmetryOperation.labelsXn;for(var h=0,e=3+this.modDim,f=0;h<e;f++){if(Float.isNaN(this.linearRotTrans[f]))return!1;c=this.linearRotTrans[f];1E-5>Math.abs(c)&&(c=0);0==(f+
1)%(e+1)&&(null!=a&&(c/=12,d<a.length&&(c+=a[d++])),c=JS.SymmetryOperation.normalizeTwelfths((0>c?-1:1)*Math.abs(12*c)/12,this.doNormalize),h++);this.linearRotTrans[f]=c}this.linearRotTrans[this.linearRotTrans.length-1]=1;this.setMatrix(b);this.isFinalized=null==a;this.xyz=JS.SymmetryOperation.getXYZFromMatrix(this,!0,!1,!1);return!0},"~A,~B");c$.getMatrixFromString=e(c$,"getMatrixFromString",function(a,b,c,d){var e=!1,g=!1,f=!1,r=null==a?0:a.modDim,j=4+r,l=null!=a&&a.doNormalize,p=0<r?3:0;c[c.length-
1]=1;var k=b.indexOf(";")+1;0!=k&&(d=!0,k==b.length&&(b+="0,0,0"));var v=-1;a=null==a||0==r?null:a.myLabels;null==a&&(a=JS.SymmetryOperation.labelsXYZ);b=b.toLowerCase()+",";0<r&&(b=JS.SymmetryOperation.replaceXn(b,r+3));for(var q=0,t=0,s=0,x,u=0,A=1,B="",w="",D=0;D<b.length;D++){switch(x=b.charAt(D)){case ";":break;case "'":case " ":case "{":case "}":case "!":continue;case "-":f=!0;continue;case "+":f=!1;continue;case "/":e=!0;continue;case "x":case "y":case "z":case "a":case "b":case "c":case "d":case "e":case "f":case "g":case "h":t=
s*j;e="x"<=x?x.charCodeAt(0)-120:x.charCodeAt(0)-97+p;q=t+e;f=f?-1:1;d&&0!=u?(c[q]=u,f=n(u),u=0):c[q]=f;B+=JS.SymmetryOperation.plusMinus(B,f,a[e]);break;case ",":if(0!=k){if(0<k){v=D;D=k-1;k=-D;u=0;continue}k=D+1;D=v}u=JS.SymmetryOperation.normalizeTwelfths(u,l);c[t+j-1]=u;B+=JS.SymmetryOperation.xyzFraction(u,!1,!0);w+=(""===w?"":",")+B;if(s==j-2)return w;u=0;B="";if(2<s++&&0==r)return JU.Logger.warn("Symmetry Operation? "+b),null;break;case ".":g=!0;A=1;continue;case "0":if(!g&&(e||!d))continue;
default:var z=x.charCodeAt(0)-48;if(g&&0<=z&&9>=z){A/=10;0>u&&(f=!0);u+=A*z*(f?-1:1);continue}0<=z&&9>=z?e?0==u?c[q]/=z:u/=z:u=10*u+(f?-1:1)*z:JU.Logger.warn("symmetry character?"+x)}g=e=f=!1}return null},"JS.SymmetryOperation,~S,~A,~B");c$.replaceXn=e(c$,"replaceXn",function(a,b){for(var c=b;0<=--c;)a=JU.PT.rep(a,JS.SymmetryOperation.labelsXn[c],JS.SymmetryOperation.labelsXnSub[c]);return a},"~S,~N");c$.xyzFraction=e(c$,"xyzFraction",function(a,b,c){if(b)for(;0>a;)a+=12;else if(c){for(;6<a;)a-=12;
for(;-6>a;)a+=12}b=JS.SymmetryOperation.twelfthsOf(a);return"0"==b.charAt(0)?"":0<a?"+"+b:b},"~N,~B,~B");c$.twelfthsOf=e(c$,"twelfthsOf",function(a){var b="";0>a&&(a=-a,b="-");var c=12,d=Math.round(a);if(0.01<Math.abs(d-a)){a/=12;for(c=5;20>c;c++){var e=a*c,d=Math.round(e);if(0.01>Math.abs(d-e))break}if(20==c)return b+a}else{if(12==d)return b+"1";if(12>d)return b+JS.SymmetryOperation.twelfths[d%12];switch(d%12){case 0:return""+r(d/12);case 2:case 10:c=6;break;case 3:case 9:c=4;break;case 4:case 8:c=
3;break;case 6:c=2}d=r(d*c/12)}return b+d+"/"+c},"~N");c$.plusMinus=e(c$,"plusMinus",function(a,b,c){return 0==b?"":(0>b?"-":0==a.length?"":"+")+(1==b||-1==b?"":""+n(Math.abs(b)))+c},"~S,~N,~S");c$.normalizeTwelfths=e(c$,"normalizeTwelfths",function(a,b){a*=12;if(b){for(;6<a;)a-=12;for(;-6>=a;)a+=12}return a},"~N,~B");c$.getXYZFromMatrix=e(c$,"getXYZFromMatrix",function(a,b,c,d){var e="",g=M(a,JS.SymmetryOperation)?a:null;if(null!=g&&0<g.modDim)return JS.SymmetryOperation.getXYZFromRsVs(g.rsvs.getRotation(),
g.rsvs.getTranslation(),b);for(var g=H(4,0),f=0;3>f;f++){var n=3>f?0:3;a.getRow(f,g);for(var j="",l=0;3>l;l++)0!=g[l]&&(j+=JS.SymmetryOperation.plusMinus(j,g[l],JS.SymmetryOperation.labelsXYZ[l+n]));j+=JS.SymmetryOperation.xyzFraction(b?g[3]:12*g[3],c,d);e+=","+j}return e.substring(1)},"JU.M4,~B,~B,~B");e(c$,"setOffset",function(a,b,c){var d=b+c,e=0,g=0,f=0;null==this.atomTest&&(this.atomTest=new JU.P3);for(;b<d;b++)this.newPoint(a[b],this.atomTest,0,0,0),e+=this.atomTest.x,g+=this.atomTest.y,f+=
this.atomTest.z;for(;-0.001>e||e>=c+0.001;)this.m03+=0>e?1:-1,e+=0>e?c:-c;for(;-0.001>g||g>=c+0.001;)this.m13+=0>g?1:-1,g+=0>g?c:-c;for(;-0.001>f||f>=c+0.001;)this.m23+=0>f?1:-1,f+=0>f?c:-c},"~A,~N,~N");e(c$,"rotateAxes",function(a,b,c,d){var e=Array(3);this.getRotationScale(d);for(var g=a.length;0<=--g;)c.setT(a[g]),b.toFractional(c,!0),d.rotate(c),b.toCartesian(c,!0),e[g]=JU.V3.newV(c);return e},"~A,JS.UnitCell,JU.P3,JU.M3");c$.fcoord=e(c$,"fcoord",function(a){return JS.SymmetryOperation.fc(a.x)+
" "+JS.SymmetryOperation.fc(a.y)+" "+JS.SymmetryOperation.fc(a.z)},"JU.T3");c$.fc=e(c$,"fc",function(a){var b=Math.abs(a),b=n(JS.SymmetryOperation.approxF(24*b));a=0>a?"-":"";return 0!=b%8?a+JS.SymmetryOperation.twelfthsOf(b>>1):0==b?"0":24==b?a+"1":a+r(b/8)+"/3"},"~N");c$.approxF=e(c$,"approxF",function(a){return JU.PT.approx(a,100)},"~N");c$.normalizeTranslation=e(c$,"normalizeTranslation",function(a){a.m03=(n(a.m03)+12)%12;a.m13=(n(a.m13)+12)%12;a.m23=(n(a.m23)+12)%12},"JU.M4");c$.getXYZFromRsVs=
e(c$,"getXYZFromRsVs",function(a,b,c){a=a.getArray();b=b.getArray();for(var d=a.length,e="",g=0;g<d;g++){for(var e=e+",",f=0;f<d;f++){var n=a[g][f];0!=n&&(e+=(0>n?"-":e.endsWith(",")?"":"+")+(1==Math.abs(n)?"":""+r(Math.abs(n)))+"x"+(f+1))}e+=JS.SymmetryOperation.xyzFraction(r(b[g][0]*(c?1:12)),!1,!0)}return JU.PT.rep(e.substring(1),",+",",")},"JU.Matrix,JU.Matrix,~B");e(c$,"toString",function(){return null==this.rsvs?Q(this,JS.SymmetryOperation,"toString",[]):Q(this,JS.SymmetryOperation,"toString",
[])+" "+this.rsvs.toString()});e(c$,"getSpinOp",function(){3.4028235E38==this.magOp&&(this.magOp=this.determinant3()*this.timeReversal);return this.magOp});e(c$,"setTimeReversal",function(a){this.timeReversal=a;0<=this.xyz.indexOf("m")&&(this.xyz=this.xyz.substring(0,this.xyz.indexOf("m")));this.xyz+=1==a?",m":-1==a?",-m":""},"~N");c$.getPrettyMatrix=e(c$,"getPrettyMatrix",function(a,b){a.append("[ ");for(var c=H(4,0),d=0;3>d;d++)b.getRow(d,c),a.append("[ ").appendI(n(c[0])).appendC(" ").appendI(n(c[1])).appendC(" ").appendI(n(c[2])).appendC(" "),
a.append(JS.SymmetryOperation.twelfthsOf(12*c[3])).append(" ]");return a.append(" ]").toString()},"JU.SB,JU.M4");e(c$,"setCentering",function(a,b){null==this.centering&&!this.unCentered&&(0==this.modDim&&1<this.index&&1==this.m00&&1==this.m11&&1==this.m22&&0==this.m01&&0==this.m02&&0==this.m10&&0==this.m12&&0==this.m20&&0==this.m21?(this.centering=JU.V3.new3(this.m03,this.m13,this.m23),0==this.centering.lengthSquared()?(this.unCentered=!0,this.centering=null):b||this.centering.scale(0.083333336),
this.isCenteringOp=!0):this.centering=a);return this.centering},"JU.V3,~B");L(c$,"twelfths","0 1/12 1/6 1/4 1/3 5/12 1/2 7/12 2/3 3/4 5/6 11/12".split(" "));c$.labelsXYZ=c$.prototype.labelsXYZ=["x","y","z"];c$.labelsXn=c$.prototype.labelsXn="x1 x2 x3 x4 x5 x6 x7 x8 x9 x10 x11 x12 x13".split(" ");c$.labelsXnSub=c$.prototype.labelsXnSub="xyzabcdefghij".split("")});E("JS");v(null,"JS.SymmetryInfo",["JU.Lst","$.PT","JU.SimpleUnitCell"],function(){c$=x(function(){this.isMultiCell=this.coordinatesAreFractional=
!1;this.centerings=this.periodicOriginXyz=this.cellRange=this.infoStr=this.symmetryOperations=this.sgName=null;A(this,arguments)},JS,"SymmetryInfo");e(c$,"isPeriodic",function(){return null!=this.periodicOriginXyz});z(c$,function(){});e(c$,"setSymmetryInfo",function(a,b){this.cellRange=a.get("unitCellRange");this.periodicOriginXyz=a.get("periodicOriginXyz");this.sgName=a.get("spaceGroup");if(null==this.sgName||""===this.sgName)this.sgName="spacegroup unspecified";var c=a.containsKey("symmetryCount")?
a.get("symmetryCount").intValue():0;this.symmetryOperations=a.remove("symmetryOps");this.infoStr="Spacegroup: "+this.sgName;if(null==this.symmetryOperations)this.infoStr+="\nNumber of symmetry operations: ?\nSymmetry Operations: unspecified\n";else{this.centerings=new JU.Lst;for(var d="",e="\nNumber of symmetry operations: "+(0==c?1:c)+"\nSymmetry Operations:",g=0;g<c;g++){var f=this.symmetryOperations[g],e=e+("\n"+f.xyz);f.isCenteringOp&&(this.centerings.addLast(f.centering),f=JU.PT.replaceAllCharacters(f.xyz,
"xyz","0"),d+=" ("+JU.PT.rep(f,"0+","")+")")}0<d.length&&(this.infoStr+="\nCentering: "+d);this.infoStr+=e}this.infoStr+="\n";null==b&&(b=a.get("notionalUnitcell"));if(!JU.SimpleUnitCell.isValid(b))return null;this.isMultiCell=(this.coordinatesAreFractional=a.containsKey("coordinatesAreFractional")?a.get("coordinatesAreFractional").booleanValue():!1)&&null!=this.symmetryOperations;return b},"java.util.Map,~A")});E("JS");v(["JU.SimpleUnitCell","JU.P3","JV.JC"],"JS.UnitCell","java.lang.Float JU.M4 $.Quat $.T4 $.V3 J.api.Interface JU.BoxInfo $.Escape".split(" "),
function(){c$=x(function(){this.fractionalOffset=this.cartesianOffset=this.vertices=null;this.allFractionalRelative=!1;this.moreInfo=this.unitCellMultiplier=null;this.name="";A(this,arguments)},JS,"UnitCell",JU.SimpleUnitCell);I(c$,function(){this.cartesianOffset=new JU.P3});z(c$,function(){T(this,JS.UnitCell,[])});c$.newP=e(c$,"newP",function(a,b){var c=new JS.UnitCell;c.init([-1,0,0,0,0,0,a[1].x,a[1].y,a[1].z,a[2].x,a[2].y,a[2].z,a[3].x,a[3].y,a[3].z]);c.allFractionalRelative=b;c.initUnitcellVertices();
c.setCartesianOffset(a[0]);return c},"~A,~B");c$.newA=e(c$,"newA",function(a,b){var c=new JS.UnitCell;c.init(a);c.initUnitcellVertices();c.allFractionalRelative=b;return c},"~A,~B");e(c$,"initOrientation",function(a){if(null!=a){var b=new JU.M4;b.setToM3(a);this.matrixFractionalToCartesian.mul2(b,this.matrixFractionalToCartesian);this.matrixCartesianToFractional.setM4(this.matrixFractionalToCartesian).invert();this.initUnitcellVertices()}},"JU.M3");e(c$,"toUnitCell",function(a,b){null!=this.matrixCartesianToFractional&&
(null==b?(this.matrixCartesianToFractional.rotTrans(a),this.unitize(a),this.matrixFractionalToCartesian.rotTrans(a)):(this.matrixCtoFANoOffset.rotTrans(a),this.unitize(a),a.add(b),this.matrixFtoCNoOffset.rotTrans(a)))},"JU.P3,JU.P3");e(c$,"unitize",function(a){switch(this.dimension){case 3:a.z=JS.UnitCell.toFractionalX(a.z);case 2:a.y=JS.UnitCell.toFractionalX(a.y);case 1:a.x=JS.UnitCell.toFractionalX(a.x)}},"JU.P3");e(c$,"reset",function(){this.unitCellMultiplier=null;this.setOffset(JU.P3.new3(0,
0,0))});e(c$,"setOffset",function(a){if(null!=a){var b=M(a,JU.T4)?a:null;if(null!=b?0>=b.w:100<=a.x||100<=a.y)if(this.unitCellMultiplier=0==a.z&&a.x==a.y?null:JU.P3.newP(a),null==b||0==b.w)return;if(this.hasOffset()||0<a.lengthSquared())this.fractionalOffset=new JU.P3,this.fractionalOffset.setT(a);this.matrixCartesianToFractional.m03=-a.x;this.matrixCartesianToFractional.m13=-a.y;this.matrixCartesianToFractional.m23=-a.z;this.cartesianOffset.setT(a);this.matrixFractionalToCartesian.m03=0;this.matrixFractionalToCartesian.m13=
0;this.matrixFractionalToCartesian.m23=0;this.matrixFractionalToCartesian.rotTrans(this.cartesianOffset);this.matrixFractionalToCartesian.m03=this.cartesianOffset.x;this.matrixFractionalToCartesian.m13=this.cartesianOffset.y;this.matrixFractionalToCartesian.m23=this.cartesianOffset.z;this.allFractionalRelative&&(this.matrixCtoFANoOffset.setM4(this.matrixCartesianToFractional),this.matrixFtoCNoOffset.setM4(this.matrixFractionalToCartesian))}},"JU.T3");e(c$,"setCartesianOffset",function(a){this.cartesianOffset.setT(a);
this.matrixFractionalToCartesian.m03=this.cartesianOffset.x;this.matrixFractionalToCartesian.m13=this.cartesianOffset.y;this.matrixFractionalToCartesian.m23=this.cartesianOffset.z;a=this.hasOffset();this.fractionalOffset=new JU.P3;this.fractionalOffset.setT(this.cartesianOffset);this.matrixCartesianToFractional.m03=0;this.matrixCartesianToFractional.m13=0;this.matrixCartesianToFractional.m23=0;this.matrixCartesianToFractional.rotTrans(this.fractionalOffset);this.matrixCartesianToFractional.m03=-this.fractionalOffset.x;
this.matrixCartesianToFractional.m13=-this.fractionalOffset.y;this.matrixCartesianToFractional.m23=-this.fractionalOffset.z;this.allFractionalRelative&&(this.matrixCtoFANoOffset.setM4(this.matrixCartesianToFractional),this.matrixFtoCNoOffset.setM4(this.matrixFractionalToCartesian));!a&&0==this.fractionalOffset.lengthSquared()&&(this.fractionalOffset=null)},"JU.T3");e(c$,"setMinMaxLatticeParameters",function(a,b){if(b.x<=b.y&&555<=b.y){var c=new JU.P3;JU.SimpleUnitCell.ijkToPoint3f(b.x,c,0);a.x=n(c.x);
a.y=n(c.y);a.z=n(c.z);JU.SimpleUnitCell.ijkToPoint3f(b.y,c,1);b.x=n(c.x);b.y=n(c.y);b.z=n(c.z)}switch(this.dimension){case 1:a.y=0,b.y=1;case 2:a.z=0,b.z=1}},"JU.P3i,JU.P3i");e(c$,"dumpInfo",function(a){return"a="+this.a+", b="+this.b+", c="+this.c+", alpha="+this.alpha+", beta="+this.beta+", gamma="+this.gamma+"\n"+JU.Escape.eAP(this.getUnitCellVectors())+"\nvolume="+this.volume+(a?"\nfractional to cartesian: "+this.matrixFractionalToCartesian+"\ncartesian to fractional: "+this.matrixCartesianToFractional:
"")},"~B");e(c$,"getVertices",function(){return this.vertices});e(c$,"getCartesianOffset",function(){return this.cartesianOffset});e(c$,"getFractionalOffset",function(){return this.fractionalOffset});e(c$,"getTensor",function(a,b){var c=J.api.Interface.getUtil("Tensor",a,"file");if(0==b[0]&&0==b[1]&&0==b[2]){var d=b[7];return c.setFromEigenVectors(JS.UnitCell.unitVectors,[d,d,d],"iso","Uiso="+d,null)}c.parBorU=b;var d=R(6,0),e=n(b[6]);if(12==e)d[0]=19.739208802178716*b[0],d[1]=19.739208802178716*
b[1],d[2]=19.739208802178716*b[2],d[3]=39.47841760435743*b[3],d[4]=39.47841760435743*b[4],d[5]=39.47841760435743*b[5],b[7]=(b[0]+b[1]+b[3])/3;else{var g=4==e||5==e||8==e||9==e,f=2-e%2,r=8==e||9==e||10==e?19.739208802178716:4==e||5==e?0.25:2==e||3==e?Math.log(2):1,e=b[0]*r*(g?this.a_*this.a_:1),j=b[1]*r*(g?this.b_*this.b_:1),l=b[2]*r*(g?this.c_*this.c_:1),p=b[3]*r*(g?this.a_*this.b_:1)*f,k=b[4]*r*(g?this.a_*this.c_:1)*f,g=b[5]*r*(g?this.b_*this.c_:1)*f;b[7]=Math.pow(e/19.739208802178716/this.a_/this.a_*
j/19.739208802178716/this.b_/this.b_*l/19.739208802178716/this.c_/this.c_,0.3333);d[0]=this.a*this.a*e+this.b*this.b*this.cosGamma*this.cosGamma*j+this.c*this.c*this.cosBeta*this.cosBeta*l+this.a*this.b*this.cosGamma*p+this.b*this.c*this.cosGamma*this.cosBeta*g+this.a*this.c*this.cosBeta*k;d[1]=this.b*this.b*this.sinGamma*this.sinGamma*j+this.c*this.c*this.cA_*this.cA_*l+this.b*this.c*this.cA_*this.sinGamma*g;d[2]=this.c*this.c*this.cB_*this.cB_*l;d[3]=2*this.b*this.b*this.cosGamma*this.sinGamma*
j+2*this.c*this.c*this.cA_*this.cosBeta*l+this.a*this.b*this.sinGamma*p+this.b*this.c*(this.cA_*this.cosGamma+this.sinGamma*this.cosBeta)*g+this.a*this.c*this.cA_*k;d[4]=2*this.c*this.c*this.cB_*this.cosBeta*l+this.b*this.c*this.cosGamma*g+this.a*this.c*this.cB_*k;d[5]=2*this.c*this.c*this.cA_*this.cB_*l+this.b*this.c*this.cB_*this.sinGamma*g}return c.setFromThermalEquation(d,JU.Escape.eAF(b))},"JV.Viewer,~A");e(c$,"getCanonicalCopy",function(a,b){var c=Array(8),d=null,e=null;b&&null!=this.unitCellMultiplier&&
(d=new JU.P3,e=new JU.P3,JU.SimpleUnitCell.ijkToPoint3f(n(this.unitCellMultiplier.x),d,0),JU.SimpleUnitCell.ijkToPoint3f(n(this.unitCellMultiplier.y),e,0),e.sub(d));for(var g=0;8>g;g++){var f=c[g]=JU.P3.newP(JU.BoxInfo.unitCubePoints[g]);null!=d&&(a*=0==this.unitCellMultiplier.z?1:this.unitCellMultiplier.z,c[g].add3(d.x+e.x*f.x,d.y+e.y*f.y,d.z+e.z*f.z));this.matrixFractionalToCartesian.rotTrans(f);b||f.sub(this.cartesianOffset)}return JU.BoxInfo.getCanonicalCopy(c,a)},"~N,~B");c$.toFractionalX=e(c$,
"toFractionalX",function(a){a-=Math.floor(a);if(0.9999<a||1E-4>a)a=0;return a},"~N");e(c$,"initUnitcellVertices",function(){if(null!=this.matrixFractionalToCartesian){this.matrixCtoFANoOffset=JU.M4.newM4(this.matrixCartesianToFractional);this.matrixFtoCNoOffset=JU.M4.newM4(this.matrixFractionalToCartesian);this.vertices=Array(8);for(var a=8;0<=--a;)this.vertices[a]=this.matrixFractionalToCartesian.rotTrans2(JU.BoxInfo.unitCubePoints[a],new JU.P3)}});e(c$,"checkDistance",function(a,b,c,d,e,g,f,n){a=
JU.P3.newP(a);this.toCartesian(a,!0);for(var j=-e;j<=e;j++)for(var l=-g;l<=g;l++)for(var p=-f;p<=f;p++){n.set(b.x+j,b.y+l,b.z+p);this.toCartesian(n,!0);var k=a.distance(n);if(0<d?Math.abs(k-c)<=d:k<=c&&0.1<k)return n.set(j,l,p),!0}return!1},"JU.P3,JU.P3,~N,~N,~N,~N,~N,JU.P3");e(c$,"getUnitCellMultiplier",function(){return this.unitCellMultiplier});e(c$,"getUnitCellVectors",function(){var a=this.matrixFractionalToCartesian;return[JU.V3.newV(this.cartesianOffset),JU.V3.new3(this.fix(a.m00),this.fix(a.m10),
this.fix(a.m20)),JU.V3.new3(this.fix(a.m01),this.fix(a.m11),this.fix(a.m21)),JU.V3.new3(this.fix(a.m02),this.fix(a.m12),this.fix(a.m22))]});e(c$,"fix",function(a){return 0.001>Math.abs(a)?0:a},"~N");e(c$,"isSameAs",function(a){if(a.notionalUnitcell.length!=this.notionalUnitcell.length)return!1;for(var b=this.notionalUnitcell.length;0<=--b;)if(this.notionalUnitcell[b]!=a.notionalUnitcell[b]&&(!Float.isNaN(this.notionalUnitcell[b])||!Float.isNaN(a.notionalUnitcell[b])))return!1;return null==this.fractionalOffset?
!a.hasOffset():null==a.fractionalOffset?!this.hasOffset():0==this.fractionalOffset.distanceSquared(a.fractionalOffset)},"JS.UnitCell");e(c$,"hasOffset",function(){return null!=this.fractionalOffset&&0!=this.fractionalOffset.lengthSquared()});e(c$,"getState",function(){var a="";null!=this.fractionalOffset&&0!=this.fractionalOffset.lengthSquared()&&(a+="  unitcell offset "+JU.Escape.eP(this.fractionalOffset)+";\n");null!=this.unitCellMultiplier&&(a+="  unitcell range "+JU.Escape.eP(this.unitCellMultiplier)+
";\n");return a});e(c$,"getQuaternionRotation",function(a){var b=JU.V3.newVsub(this.vertices[4],this.vertices[0]),c=JU.V3.newVsub(this.vertices[2],this.vertices[0]),d=JU.V3.newVsub(this.vertices[1],this.vertices[0]),e=new JU.V3,g=new JU.V3;switch("abc".indexOf(a)){case 0:e.cross(b,d);g.cross(e,b);break;case 1:e.cross(c,b);g.cross(e,c);break;case 2:e.cross(d,c);g.cross(e,d);break;default:return null}return JU.Quat.getQuaternionFrame(null,g,e).inv()},"~S");L(c$,"twoP2",19.739208802178716);c$.unitVectors=
c$.prototype.unitVectors=[JV.JC.axisX,JV.JC.axisY,JV.JC.axisZ]})})(Clazz,Clazz.newLongArray,Clazz.doubleToByte,Clazz.doubleToInt,Clazz.doubleToLong,Clazz.declarePackage,Clazz.instanceOf,Clazz.load,Clazz.instantialize,Clazz.decorateAsClass,Clazz.floatToInt,Clazz.floatToLong,Clazz.makeConstructor,Clazz.defineEnumConstant,Clazz.exceptionOf,Clazz.newIntArray,Clazz.defineStatics,Clazz.newFloatArray,Clazz.declareType,Clazz.prepareFields,Clazz.superConstructor,Clazz.newByteArray,Clazz.declareInterface,Clazz.p0p,
Clazz.pu$h,Clazz.newShortArray,Clazz.innerTypeInstance,Clazz.isClassDefined,Clazz.prepareCallback,Clazz.newArray,Clazz.castNullAs,Clazz.floatToShort,Clazz.superCall,Clazz.decorateAsType,Clazz.newBooleanArray,Clazz.newCharArray,Clazz.implementOf,Clazz.newDoubleArray,Clazz.overrideConstructor,Clazz.clone,Clazz.doubleToShort,Clazz.getInheritedLevel,Clazz.getParamsType,Clazz.isAF,Clazz.isAI,Clazz.isAS,Clazz.isASS,Clazz.isAP,Clazz.isAFloat,Clazz.isAII,Clazz.isAFF,Clazz.isAFFF,Clazz.tryToSearchAndExecute,
Clazz.getStackTrace,Clazz.inheritArgs,Clazz.alert,Clazz.defineMethod,Clazz.overrideMethod,Clazz.declareAnonymous,Clazz.cloneFinals);
