--- trunk/OOPSE/libmdtools/Thermo.cpp	2003/08/20 22:23:34	708
+++ trunk/OOPSE/libmdtools/Thermo.cpp	2003/09/15 16:52:02	763
@@ -123,7 +123,7 @@ double Thermo::getTemperature(){
 
 double Thermo::getTemperature(){
 
-  const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K)
+  const double kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K)
   double temperature;
   
   temperature = ( 2.0 * this->getKinetic() ) / ((double)info->ndf * kb );
@@ -166,7 +166,52 @@ double Thermo::getPressure() {
   return pressure;
 }
 
+double Thermo::getPressureX() {
 
+  // Relies on the calculation of the full molecular pressure tensor
+  
+  const double p_convert = 1.63882576e8;
+  double press[3][3];
+  double pressureX;
+
+  this->getPressureTensor(press);
+
+  pressureX = p_convert * press[0][0];
+
+  return pressureX;
+}
+
+double Thermo::getPressureY() {
+
+  // Relies on the calculation of the full molecular pressure tensor
+  
+  const double p_convert = 1.63882576e8;
+  double press[3][3];
+  double pressureY;
+
+  this->getPressureTensor(press);
+
+  pressureY = p_convert * press[1][1];
+
+  return pressureY;
+}
+
+double Thermo::getPressureZ() {
+
+  // Relies on the calculation of the full molecular pressure tensor
+  
+  const double p_convert = 1.63882576e8;
+  double press[3][3];
+  double pressureZ;
+
+  this->getPressureTensor(press);
+
+  pressureZ = p_convert * press[2][2];
+
+  return pressureZ;
+}
+
+
 void Thermo::getPressureTensor(double press[3][3]){
   // returns pressure tensor in units amu*fs^-2*Ang^-1
   // routine derived via viral theorem description in:
@@ -248,8 +293,8 @@ void Thermo::velocitize() {
   n_oriented    = info->n_oriented;
   n_constraints = info->n_constraints;
   
-  kebar = kb * temperature * (double)info->ndf / 
-    ( 2.0 * (double)info->ndfRaw );
+  kebar = kb * temperature * (double)info->ndfRaw / 
+    ( 2.0 * (double)info->ndf );
   
   for(vr = 0; vr < n_atoms; vr++){
     
@@ -355,3 +400,47 @@ void Thermo::getCOMVel(double vdrift[3]){
   
 }
 
+void Thermo::getCOM(double COM[3]){
+
+  double mtot, mtot_local;
+  double aPos[3], amass;
+  double COM_local[3];
+  int i, n_atoms, j;
+  Atom** atoms;
+
+  // We are very careless here with the distinction between n_atoms and n_local
+  // We should really fix this before someone pokes an eye out.
+
+  n_atoms = info->n_atoms;  
+  atoms   = info->atoms;
+
+  mtot_local = 0.0;
+  COM_local[0] = 0.0;
+  COM_local[1] = 0.0;
+  COM_local[2] = 0.0;
+  
+  for(i = 0; i < n_atoms; i++){
+    
+    amass = atoms[i]->getMass();
+    atoms[i]->getPos( aPos );
+
+    for(j = 0; j < 3; j++) 
+      COM_local[j] += aPos[j] * amass;
+    
+    mtot_local += amass;
+  }
+
+#ifdef IS_MPI
+  MPI_Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
+  MPI_Allreduce(COM_local,COM,3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
+#else
+  mtot = mtot_local;
+  for(i = 0; i < 3; i++) {
+    COM[i] = COM_local[i];
+  }
+#endif
+    
+  for (i = 0; i < 3; i++) {
+    COM[i] = COM[i] / mtot;
+  }
+}