--- trunk/OOPSE/libmdtools/Integrator.cpp	2004/04/20 16:56:40	1127
+++ trunk/OOPSE/libmdtools/Integrator.cpp	2004/05/27 20:06:38	1207
@@ -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(){
@@ -160,7 +161,7 @@ template<typename T> void Integrator<T>::integrate(voi
   double thermalTime = info->thermalTime;
   double resetTime = info->resetTime;
 
-
+  double difference;
   double currSample;
   double currThermal;
   double currStatus;
@@ -183,6 +184,11 @@ template<typename T> void Integrator<T>::integrate(voi
   // that was drifting
   tStats->removeCOMdrift();
 
+  // initialize the retraints if necessary
+  if (info->useThermInt) {
+    myFF->initRestraints();
+  }
+
   // initialize the forces before the first step
 
   calcForce(1, 1);
@@ -215,7 +221,8 @@ template<typename T> void Integrator<T>::integrate(voi
 #endif // is_mpi
 
   while (info->getTime() < runTime && !stopIntegrator()){
-    if ((info->getTime() + dt) >= currStatus){
+    difference = info->getTime() + dt - currStatus;
+    if (difference > 0 || fabs(difference) < 1e-4 ){
       calcPot = 1;
       calcStress = 1;
     }
@@ -248,6 +255,8 @@ template<typename T> void Integrator<T>::integrate(voi
 
     if (info->getTime() >= currStatus){
       statOut->writeStat(info->getTime());
+      if (info->useThermInt)
+	statOut->writeRaw(info->getTime());
       calcPot = 0;
       calcStress = 0;
       currStatus += statusTime;
@@ -270,6 +279,11 @@ 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;
 }
@@ -304,9 +318,7 @@ template<typename T> void Integrator<T>::integrateStep
   MPIcheckPoint();
 #endif // is_mpi
 
-
   // calc forces
-
   calcForce(calcPot, calcStress);
 
 #ifdef IS_MPI
@@ -341,6 +353,7 @@ 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);
@@ -724,6 +737,7 @@ 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