--- trunk/OOPSE/libmdtools/Thermo.cpp	2003/04/03 20:21:54	447
+++ trunk/OOPSE/libmdtools/Thermo.cpp	2003/07/10 22:15:53	590
@@ -129,29 +129,104 @@ double Thermo::getTemperature(){
 
   const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K)
   double temperature;
-  int ndf_local, ndf;
   
-  ndf_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented
-    - entry_plug->n_constraints;
+  temperature = ( 2.0 * this->getKinetic() ) / ((double)entry_plug->ndf * kb );
+  return temperature;
+}
 
-#ifdef IS_MPI
-  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
-#else
-  ndf = ndf_local;
-#endif
+double Thermo::getEnthalpy() {
 
-  ndf = ndf - 3;
+  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() {
+
+  return entry_plug->boxVol;
+}
+
+double Thermo::getPressure() {
+
+  // Relies on the calculation of the full molecular pressure tensor
   
-  temperature = ( 2.0 * this->getKinetic() ) / ( ndf * kb );
-  return temperature;
+  const double p_convert = 1.63882576e8;
+  double press[3][3];
+  double pressure;
+
+  this->getPressureTensor(press);
+
+  pressure = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0;
+
+  return pressure;
 }
 
-double Thermo::getPressure(){
-  // returns pressure in units amu*fs^-2*Ang^-1
+
+void Thermo::getPressureTensor(double press[3][3]){
+  // returns pressure tensor 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
 
-  return 0.0;
+  const double e_convert = 4.184e-4;
+
+  double molmass, volume;
+  double vcom[3];
+  double p_local[9], p_global[9];
+  int i, j, k, l, nMols;
+  Molecule* molecules;
+
+  nMols = entry_plug->n_mol;
+  molecules = entry_plug->molecules;
+  //tau = entry_plug->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);
+
+    p_local[0] += molmass * (vcom[0] * vcom[0]); 
+    p_local[1] += molmass * (vcom[0] * vcom[1]); 
+    p_local[2] += molmass * (vcom[0] * vcom[2]); 
+    p_local[3] += molmass * (vcom[1] * vcom[0]); 
+    p_local[4] += molmass * (vcom[1] * vcom[1]); 
+    p_local[5] += molmass * (vcom[1] * vcom[2]); 
+    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
+  for (i=0; i<9; i++) {
+    p_global[i] = p_local[i]; 
+  }
+#endif // is_mpi
+
+  volume = entry_plug->boxVol;
+
+  for(i = 0; i < 3; i++) {
+    for (j = 0; j < 3; j++) {
+      k = 3*i + j;
+      l = 3*j + i;
+      press[i][j] = (p_global[k] - entry_plug->tau[l]*e_convert) / volume;
+    }
+  }
 }
 
 void Thermo::velocitize() {
@@ -165,8 +240,6 @@ void Thermo::velocitize() {
   const double kb = 8.31451e-7; // kb in amu, angstroms, fs, etc.
   double av2;
   double kebar;
-  int ndf, ndf_local; // number of degrees of freedom
-  int ndfRaw, ndfRaw_local; // the raw number of degrees of freedom
   int n_atoms;
   Atom** atoms;
   DirectionalAtom* dAtom;
@@ -180,24 +253,9 @@ void Thermo::velocitize() {
   n_oriented    = entry_plug->n_oriented;
   n_constraints = entry_plug->n_constraints;
   
-  // Raw degrees of freedom that we have to set
-  ndfRaw_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented;
-
-  // Degrees of freedom that can contain kinetic energy
-  ndf_local = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented
-    - entry_plug->n_constraints;
+  kebar = kb * temperature * (double)entry_plug->ndf / 
+    ( 2.0 * (double)entry_plug->ndfRaw );
   
-#ifdef IS_MPI
-  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;
-#endif
-  ndf = ndf - 3;
-
-  kebar = kb * temperature * (double)ndf / ( 2.0 * (double)ndfRaw );
-  
   for(vr = 0; vr < n_atoms; vr++){
     
     // uses equipartition theory to solve for vbar in angstrom/fs
@@ -253,7 +311,7 @@ void Thermo::velocitize() {
 
 	vbar = sqrt( 2.0 * kebar * dAtom->getIyy() );
 	jy = vbar * gaussStream->getGaussian();
-
+        
 	vbar = sqrt( 2.0 * kebar * dAtom->getIzz() );
 	jz = vbar * gaussStream->getGaussian();