--- trunk/OOPSE/libmdtools/Thermo.cpp	2003/03/31 21:50:59	438
+++ trunk/OOPSE/libmdtools/Thermo.cpp	2003/04/03 20:21:54	447
@@ -4,7 +4,6 @@ using namespace std;
 
 #ifdef IS_MPI
 #include <mpi.h>
-#include <mpi++.h>
 #endif //is_mpi
 
 #include "Thermo.hpp"
@@ -73,7 +72,8 @@ double Thermo::getKinetic(){
     }
   }
 #ifdef IS_MPI
-  MPI::COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM);
+  MPI_Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,
+		MPI_SUM, MPI_COMM_WORLD);
   kinetic = kinetic_global;
 #endif //is_mpi
 
@@ -100,17 +100,10 @@ double Thermo::getPotential(){
     potential_local += molecules[el].getPotential();
   }
 
-#ifdef IS_MPI
-  /*
-  std::cerr << "node " << worldRank << ": before LONG RANGE pot = " << entry_plug->lrPot 
-	    << "; pot_local = " << potential_local 
-	    << "; pot = " << potential << "\n";
-  */
-#endif
-
   // Get total potential for entire system from MPI.
 #ifdef IS_MPI
-  MPI::COMM_WORLD.Allreduce(&potential_local,&potential,1,MPI_DOUBLE,MPI_SUM);
+  MPI_Allreduce(&potential_local,&potential,1,MPI_DOUBLE,
+		MPI_SUM, MPI_COMM_WORLD);
 #else
   potential = potential_local; 
 #endif // is_mpi
@@ -142,7 +135,7 @@ double Thermo::getTemperature(){
     - entry_plug->n_constraints;
 
 #ifdef IS_MPI
-  MPI::COMM_WORLD.Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM);
+  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
 #else
   ndf = ndf_local;
 #endif
@@ -154,11 +147,10 @@ double Thermo::getPressure(){
 }
 
 double Thermo::getPressure(){
+  // returns pressure in units amu*fs^-2*Ang^-1
+  // routine derived via viral theorem description in:
+  // Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322
 
-//  const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm
-// const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa
-//  const double conv_A_m = 1.0E-10; //convert A -> m
-
   return 0.0;
 }
 
@@ -196,8 +188,8 @@ void Thermo::velocitize() {
     - entry_plug->n_constraints;
   
 #ifdef IS_MPI
-  MPI::COMM_WORLD.Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM);
-  MPI::COMM_WORLD.Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM);
+  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
+  MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
 #else
   ndfRaw = ndfRaw_local;
   ndf = ndf_local;
@@ -212,7 +204,7 @@ void Thermo::velocitize() {
 
     av2 = 2.0 * kebar / atoms[vr]->getMass();
     vbar = sqrt( av2 );
-
+ 
 //     vbar = sqrt( 8.31451e-7 * temperature / atoms[vr]->getMass() );
     
     // picks random velocities from a gaussian distribution
@@ -301,8 +293,8 @@ void Thermo::getCOMVel(double vdrift[3]){
   }
 
 #ifdef IS_MPI
-  MPI::COMM_WORLD.Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM);
-  MPI::COMM_WORLD.Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM);
+  MPI_Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
+  MPI_Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
 #else
   mtot = mtot_local;
   for(vd = 0; vd < 3; vd++) {