--- trunk/src/brains/Thermo.cpp	2006/05/17 21:51:42	963
+++ trunk/src/brains/Thermo.cpp	2008/09/12 20:51:22	1292
@@ -64,6 +64,7 @@ namespace oopse {
     int i;
     int j;
     int k;
+    RealType mass;
     RealType kinetic = 0.0;
     RealType kinetic_global = 0.0;
     
@@ -71,8 +72,8 @@ namespace oopse {
       for (integrableObject = mol->beginIntegrableObject(iiter); integrableObject != NULL; 
 	   integrableObject = mol->nextIntegrableObject(iiter)) {
         
-	RealType mass = integrableObject->getMass();
-	Vector3d vel = integrableObject->getVel();
+	mass = integrableObject->getMass();
+	vel = integrableObject->getVel();
         
 	kinetic += mass * (vel[0]*vel[0] + vel[1]*vel[1] + vel[2]*vel[2]);
         
@@ -177,8 +178,6 @@ namespace oopse {
     return pressure;
   }
 
-
-
   Mat3x3d Thermo::getPressureTensor() {
     // returns pressure tensor in units amu*fs^-2*Ang^-1
     // routine derived via viral theorem description in:
@@ -212,10 +211,11 @@ namespace oopse {
     Mat3x3d tau = curSnapshot->statData.getTau();
 
     pressureTensor =  (p_global + OOPSEConstant::energyConvert* tau)/volume;
-
+    
     return pressureTensor;
   }
 
+
   void Thermo::saveStat(){
     Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
     Stats& stat = currSnapshot->statData;
@@ -228,11 +228,71 @@ namespace oopse {
     stat[Stats::VOLUME] = getVolume();      
 
     Mat3x3d tensor =getPressureTensor();
-    stat[Stats::PRESSURE_TENSOR_X] = tensor(0, 0);      
-    stat[Stats::PRESSURE_TENSOR_Y] = tensor(1, 1);      
-    stat[Stats::PRESSURE_TENSOR_Z] = tensor(2, 2);      
+    stat[Stats::PRESSURE_TENSOR_XX] = tensor(0, 0);      
+    stat[Stats::PRESSURE_TENSOR_XY] = tensor(0, 1);      
+    stat[Stats::PRESSURE_TENSOR_XZ] = tensor(0, 2);      
+    stat[Stats::PRESSURE_TENSOR_YX] = tensor(1, 0);      
+    stat[Stats::PRESSURE_TENSOR_YY] = tensor(1, 1);      
+    stat[Stats::PRESSURE_TENSOR_YZ] = tensor(1, 2);      
+    stat[Stats::PRESSURE_TENSOR_ZX] = tensor(2, 0);      
+    stat[Stats::PRESSURE_TENSOR_ZY] = tensor(2, 1);      
+    stat[Stats::PRESSURE_TENSOR_ZZ] = tensor(2, 2);      
+
+
+    Globals* simParams = info_->getSimParams();
+
+    if (simParams->haveTaggedAtomPair() && 
+        simParams->havePrintTaggedPairDistance()) {
+      if ( simParams->getPrintTaggedPairDistance()) {
+        
+        std::pair<int, int> tap = simParams->getTaggedAtomPair();
+        Vector3d pos1, pos2, rab;
+
+#ifdef IS_MPI        
+
+	int mol1 = info_->getGlobalMolMembership(tap.first);
+	int mol2 = info_->getGlobalMolMembership(tap.second);
+        
+        int proc1 = info_->getMolToProc(mol1);
+        int proc2 = info_->getMolToProc(mol2);
 
+	RealType data[3];
+        if (proc1 == worldRank) {
+          StuntDouble* sd1 = info_->getIOIndexToIntegrableObject(tap.first);
+          pos1 = sd1->getPos();
+          data[0] = pos1.x();
+          data[1] = pos1.y();
+          data[2] = pos1.z();          
+          MPI_Bcast(data, 3, MPI_REALTYPE, proc1, MPI_COMM_WORLD);
+        } else {
+          MPI_Bcast(data, 3, MPI_REALTYPE, proc1, MPI_COMM_WORLD);
+          pos1 = Vector3d(data);
+        }
 
+
+        if (proc2 == worldRank) {
+          StuntDouble* sd2 = info_->getIOIndexToIntegrableObject(tap.second);
+          pos2 = sd2->getPos();
+          data[0] = pos2.x();
+          data[1] = pos2.y();
+          data[2] = pos2.z();          
+          MPI_Bcast(data, 3, MPI_REALTYPE, proc2, MPI_COMM_WORLD);
+        } else {
+          MPI_Bcast(data, 3, MPI_REALTYPE, proc2, MPI_COMM_WORLD);
+          pos2 = Vector3d(data);
+        }
+#else
+        StuntDouble* at1 = info_->getIOIndexToIntegrableObject(tap.first);
+        StuntDouble* at2 = info_->getIOIndexToIntegrableObject(tap.second);
+        pos1 = at1->getPos();
+        pos2 = at2->getPos();
+#endif        
+        rab = pos2 - pos1;
+        currSnapshot->wrapVector(rab);
+        stat[Stats::TAGGED_PAIR_DISTANCE] =  rab.length();
+      }
+    }
+      
     /**@todo need refactorying*/
     //Conserved Quantity is set by integrator and time is set by setTime