--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/08/07 00:47:33	669
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/09/15 16:52:02	763
@@ -26,16 +26,20 @@ SimInfo::SimInfo(){
 SimInfo::SimInfo(){
   excludes = NULL;
   n_constraints = 0;
+  nZconstraints = 0;
   n_oriented = 0;
   n_dipoles = 0;
   ndf = 0;
   ndfRaw = 0;
+  nZconstraints = 0;
   the_integrator = NULL;
   setTemp = 0;
   thermalTime = 0.0;
   currentTime = 0.0;
   rCut = 0.0;
+  origRcut = -1.0;
   ecr = 0.0;
+  origEcr = -1.0;
   est = 0.0;
   oldEcr = 0.0;
   oldRcut = 0.0;
@@ -54,17 +58,21 @@ SimInfo::SimInfo(){
   useGB = 0;
   useEAM = 0;
 
+  myConfiguration = new SimState();
+
   wrapMeSimInfo( this );
 }
 
+
 SimInfo::~SimInfo(){
 
+  delete myConfiguration;
+
   map<string, GenericData*>::iterator i;
   
   for(i = properties.begin(); i != properties.end(); i++)
     delete (*i).second;
-
-  
+    
 }
 
 void SimInfo::setBox(double newBox[3]) {
@@ -358,7 +366,7 @@ int SimInfo::getNDF(){
   ndf = ndf_local;
 #endif
 
-  ndf = ndf - 3;
+  ndf = ndf - 3 - nZconstraints;
 
   return ndf;
 }
@@ -591,4 +599,9 @@ vector<GenericData*> SimInfo::getProperties(){
   return result;
 }
 
+double SimInfo::matTrace3(double m[3][3]){
+  double trace;
+  trace = m[0][0] + m[1][1] + m[2][2];
 
+  return trace;
+}