--- trunk/OOPSE/libmdtools/ExtendedSystem.cpp	2003/04/08 21:35:49	481
+++ trunk/OOPSE/libmdtools/ExtendedSystem.cpp	2003/04/09 04:06:43	483
@@ -84,7 +84,7 @@ void ExtendedSystem::NoseHooverAndersonNPT( double dt,
 
 void ExtendedSystem::NoseHooverAndersonNPT( double dt, 
                                             double ke, 
-                                            double p_int ) {
+                                            double p_tensor[9] ) {
 
   // Basic barostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697 
   // Hoover, Phys.Rev.A, 1986, Vol.34 (3) 2499-2500
@@ -106,21 +106,22 @@ void ExtendedSystem::NoseHooverAndersonNPT( double dt,
     atoms = entry_plug->atoms;
     
     p_ext = targetPressure * p_units;
-    p_mol = p_int * p_units;
-    
+    p_mol = (p_tensor[0] + p_tensor[4] + p_tensor[8])/3.0;
+   
     entry_plug->getBox(oldBox);
     volume = oldBox[0]*oldBox[1]*oldBox[2];
     
     ke_temp = ke * e_convert;
     NkBT = (double)entry_plug->ndf * kB * targetTemp;
     
-    // propogate the strain rate
+    // propagate the strain rate
     
     epsilonDot +=  dt * ((p_mol - p_ext) * volume / 
                          (tauBarostat*tauBarostat * kB * targetTemp) );
     
     // determine the change in cell volume
     scale = pow( (1.0 + dt * 3.0 * epsilonDot), (1.0 / 3.0));
+    std::cerr << "pmol = " << p_mol << " p_ext = " << p_ext << " scale = " << scale << "\n"; 
     
     newBox[0] = oldBox[0] * scale;
     newBox[1] = oldBox[1] * scale;
@@ -251,7 +252,7 @@ short int ExtendedSystem::NVTready() {
     }
   }
 
-  return 0;
+  return 1;
 }
 
 short int ExtendedSystem::NPTready() {
@@ -299,6 +300,6 @@ short int ExtendedSystem::NPTready() {
       simError();
     }  
   }
-  return 0;
+  return 1;
 }