--- trunk/OOPSE/libmdtools/Thermo.cpp	2003/09/25 19:27:15	787
+++ trunk/OOPSE/libmdtools/Thermo.cpp	2003/11/06 19:11:38	853
@@ -1,4 +1,4 @@
-#include <cmath>
+#include <math.h>
 #include <iostream>
 using namespace std;
 
@@ -104,12 +104,6 @@ double Thermo::getPotential(){
   potential = potential_local; 
 #endif // is_mpi
 
-#ifdef IS_MPI
-  /*
-  std::cerr << "node " << worldRank << ": after pot = " << potential << "\n";
-  */
-#endif
-
   return potential;
 }
 
@@ -128,22 +122,6 @@ double Thermo::getTemperature(){
   
   temperature = ( 2.0 * this->getKinetic() ) / ((double)info->ndf * kb );
   return temperature;
-}
-
-double Thermo::getEnthalpy() {
-
-  const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2
-  double u, p, v;
-  double press[3][3];
-
-  u = this->getTotalE();
-
-  this->getPressureTensor(press);
-  p = (press[0][0] + press[1][1] + press[2][2]) / 3.0;
-
-  v = this->getVolume();
-
-  return (u + (p*v)/e_convert);
 }
 
 double Thermo::getVolume() {
@@ -301,9 +279,7 @@ 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
     // centered on vbar