--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/31 15:35:07	658
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/08/07 00:47:33	669
@@ -55,6 +55,16 @@ SimInfo::SimInfo(){
   useEAM = 0;
 
   wrapMeSimInfo( this );
+}
+
+SimInfo::~SimInfo(){
+
+  map<string, GenericData*>::iterator i;
+  
+  for(i = properties.begin(); i != properties.end(); i++)
+    delete (*i).second;
+
+  
 }
 
 void SimInfo::setBox(double newBox[3]) {
@@ -292,6 +302,8 @@ void SimInfo::calcBoxL( void ){
   dsq = dx*dx + dy*dy + dz*dz;
   boxL[2] = sqrt( dsq );
   if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
+  
+  checkCutOffs();
 
 }
 
@@ -458,11 +470,13 @@ void SimInfo::checkCutOffs( void ){
 
   int cutChanged = 0;
 
+
+
   if( boxIsInit ){
     
     //we need to check cutOffs against the box
-    
-    if( maxCutoff > rCut ){
+   
+    if(( maxCutoff > rCut )&&(usePBC)){
       if( rCut < origRcut ){
 	rCut = origRcut;
 	if (rCut > maxCutoff) rCut = maxCutoff;
@@ -491,7 +505,7 @@ void SimInfo::checkCutOffs( void ){
     }
 
 
-    if (rCut > maxCutoff) {
+    if ((rCut > maxCutoff)&&(usePBC)) {
       sprintf( painCave.errMsg,
                "New Box size is setting the long range cutoff radius "
 	       "to %lf\n",