--- trunk/OOPSE/libmdtools/Thermo.cpp	2003/04/09 04:06:43	483
+++ trunk/OOPSE/libmdtools/Thermo.cpp	2003/04/09 13:59:35	484
@@ -134,6 +134,29 @@ double Thermo::getPressure() {
   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[9];
+
+  u = this->getTotalE();
+
+  this->getPressureTensor(press);
+  p = (press[0] + press[4] + press[8]) / 3.0;
+
+  v = this->getVolume();
+
+  return (u + (p*v)/e_convert);
+}
+
+double Thermo::getVolume() {
+  double theBox[3];
+
+  entry_plug->getBox(theBox);
+  return (theBox[0] * theBox[1] * theBox[2]);
+}
+
 double Thermo::getPressure() {
   // returns the pressure in units of atm
   // Relies on the calculation of the full molecular pressure tensor