--- trunk/OOPSE/libmdtools/Integrator.cpp	2004/05/14 15:50:27	1179
+++ trunk/OOPSE/libmdtools/Integrator.cpp	2004/05/20 20:24:07	1180
@@ -32,7 +32,7 @@ template<typename T> Integrator<T>::Integrator(SimInfo
 
   nAtoms = info->n_atoms;
   integrableObjects = info->integrableObjects;
-
+ 
   // check for constraints
 
   constrainedA = NULL;
@@ -45,6 +45,9 @@ template<typename T> Integrator<T>::Integrator(SimInfo
   nConstrained = 0;
 
   checkConstraints();
+
+  for (i=0; i<nMols; i++)
+    zAngle[i] = 0.0;
 }
 
 template<typename T> Integrator<T>::~Integrator(){
@@ -182,6 +185,11 @@ template<typename T> void Integrator<T>::integrate(voi
   // remove center of mass drift velocity (in case we passed in a configuration
   // that was drifting
   tStats->removeCOMdrift();
+
+  // initialize the retraints if necessary
+  if (info->useThermInt) {
+    myFF->initRestraints();
+  }
 
   // initialize the forces before the first step
 
@@ -249,6 +257,7 @@ template<typename T> void Integrator<T>::integrate(voi
 
     if (info->getTime() >= currStatus){
       statOut->writeStat(info->getTime());
+      statOut->writeRaw(info->getTime());
       calcPot = 0;
       calcStress = 0;
       currStatus += statusTime;
@@ -271,6 +280,11 @@ template<typename T> void Integrator<T>::integrate(voi
 #endif // is_mpi
   }
 
+  // dump out a file containing the omega values for the final configuration
+  if (info->useThermInt)
+    myFF->dumpzAngle();
+  
+
   delete dumpOut;
   delete statOut;
 }