--- trunk/OOPSE/libmdtools/Thermo.cpp	2004/04/20 16:56:40	1127
+++ trunk/OOPSE/libmdtools/Thermo.cpp	2004/06/07 14:09:02	1251
@@ -10,12 +10,17 @@ using namespace std;
 #include "SRI.hpp"
 #include "Integrator.hpp"
 #include "simError.h"
+#include "MatVec3.h"
 
 #ifdef IS_MPI
 #define __C
 #include "mpiSimulation.hpp"
 #endif // is_mpi
 
+inline double roundMe( double x ){
+	  return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
+}
+
 Thermo::Thermo( SimInfo* the_info ) { 
   info = the_info;
   int baseSeed = the_info->getSeed();
@@ -197,22 +202,23 @@ void Thermo::getPressureTensor(double press[3][3]){
   double molmass, volume;
   double vcom[3];
   double p_local[9], p_global[9];
-  int i, j, k, nMols;
-  Molecule* molecules;
+  int i, j, k;
 
-  nMols = info->n_mol;
-  molecules = info->molecules;
-  //tau = info->tau;
 
-  // use velocities of molecular centers of mass and molecular masses:
+
   for (i=0; i < 9; i++) {    
     p_local[i] = 0.0;
     p_global[i] = 0.0;
   }
 
-  for (i=0; i < nMols; i++) {
-    molmass = molecules[i].getCOMvel(vcom);
+  // use velocities of integrableObjects and their masses:  
 
+  for (i=0; i < info->integrableObjects.size(); i++) {
+
+    molmass = info->integrableObjects[i]->getMass();
+    
+    info->integrableObjects[i]->getVel(vcom);
+    
     p_local[0] += molmass * (vcom[0] * vcom[0]); 
     p_local[1] += molmass * (vcom[0] * vcom[1]); 
     p_local[2] += molmass * (vcom[0] * vcom[2]); 
@@ -222,10 +228,11 @@ void Thermo::getPressureTensor(double press[3][3]){
     p_local[6] += molmass * (vcom[2] * vcom[0]); 
     p_local[7] += molmass * (vcom[2] * vcom[1]); 
     p_local[8] += molmass * (vcom[2] * vcom[2]); 
+    
   }
 
   // Get total for entire system from MPI.
-
+  
 #ifdef IS_MPI
   MPI_Allreduce(p_local,p_global,9,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
 #else
@@ -240,7 +247,6 @@ void Thermo::getPressureTensor(double press[3][3]){
     for (j = 0; j < 3; j++) {
       k = 3*i + j;
       press[i][j] = (p_global[k] + info->tau[k]*e_convert) / volume;
-
     }
   }
 }
@@ -431,4 +437,4 @@ void Thermo::removeCOMdrift() {
         
     info->integrableObjects[vd]->setVel( aVel );
   }
-}
\ No newline at end of file
+}