--- trunk/OOPSE/libmdtools/Thermo.hpp	2003/04/09 13:59:35	484
+++ trunk/OOPSE/libmdtools/Thermo.hpp	2003/09/15 16:52:02	763
@@ -3,7 +3,6 @@
 
 #include "Atom.hpp"
 #include "SRI.hpp"
-#include "Integrator.hpp"
 #include "SimInfo.hpp"
 #include "randomSPRNG.hpp"
 
@@ -11,7 +10,7 @@ class Thermo{ (public)
 
 public:
   
-  Thermo( SimInfo* the_entry_plug );
+  Thermo( SimInfo* the_info );
   ~Thermo();
 
   // note: all the following energies are in kcal/mol
@@ -21,10 +20,15 @@ class Thermo{ (public)
   double getTotalE(); // gets the total energy
 
   double getTemperature(); // gives the instant temp. in K
+
   double getPressure(); // gives the instant pressure in atm;
-  void   getPressureTensor(double pressure_tensor[9]); // gives the pressure 
-                                                       // tensor in 
-                                                       // amu*fs^-2*Ang^-1
+  double getPressureX(); // gives the instant pressure in atm;
+  double getPressureY(); // gives the instant pressure in atm;
+  double getPressureZ(); // gives the instant pressure in atm;
+
+  void   getPressureTensor(double press[3][3]); // gives the pressure 
+                                                // tensor in 
+                                                // amu*fs^-2*Ang^-1
   double getVolume();   // gives the volume in Ang^3 
   double getEnthalpy(); // gives the enthalpy in kcal/mol
 
@@ -35,9 +39,10 @@ class Thermo{ (public)
   void velocitize(); // set the temperature to the target temp in SimInfo
                      // NOTE: srand48 should be seeded before calling.
   void getCOMVel(double vdrift[3]);
+  void getCOM(double COM[3]);
 
 private:
-  SimInfo* entry_plug;
+  SimInfo* info;
   gaussianSPRNG *gaussStream;
   
 };