--- trunk/OOPSE/libmdtools/Integrator.cpp	2004/05/13 21:08:05	1178
+++ trunk/OOPSE/libmdtools/Integrator.cpp	2004/06/02 14:56:18	1221
@@ -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 +45,7 @@ template<typename T> Integrator<T>::Integrator(SimInfo
   nConstrained = 0;
 
   checkConstraints();
+
 }
 
 template<typename T> Integrator<T>::~Integrator(){
@@ -182,6 +183,11 @@ 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->useSolidThermInt && !info->useLiquidThermInt) {
+    myFF->initRestraints();
+  }
 
   // initialize the forces before the first step
 
@@ -271,6 +277,11 @@ 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->useSolidThermInt && !info->useLiquidThermInt)
+    myFF->dumpzAngle();
+  
+
   delete dumpOut;
   delete statOut;
 }
@@ -305,9 +316,7 @@ template<typename T> void Integrator<T>::integrateStep
   MPIcheckPoint();
 #endif // is_mpi
 
-
   // calc forces
-
   calcForce(calcPot, calcStress);
 
 #ifdef IS_MPI
@@ -342,6 +351,7 @@ template<typename T> void Integrator<T>::moveA(void){
   double Tb[3], ji[3];
   double vel[3], pos[3], frc[3];
   double mass;
+  double omega;
  
   for (i = 0; i < integrableObjects.size() ; i++){
     integrableObjects[i]->getVel(vel);
@@ -725,6 +735,7 @@ template<typename T> void Integrator<T>::rotationPropa
     
     // rotate about the z-axis
     angle = dt * ji[2] / I[2][2];
+    sd->addZangle(angle);
     this->rotate( 0, 1, angle, ji, A);
     
     // rotate about the y-axis