--- trunk/OOPSE/libmdtools/Thermo.hpp	2003/04/07 16:56:38	468
+++ trunk/OOPSE/libmdtools/Thermo.hpp	2003/10/03 22:11:53	799
@@ -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
@@ -21,8 +20,17 @@ class Thermo{ (public)
   double getTotalE(); // gets the total energy
 
   double getTemperature(); // gives the instant temp. in K
-  double getPressure(); // gives the instant pressure in amu*fs^-2*Ang^-1
 
+  double getPressure(); // gives the instant pressure in atm;
+  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 
+
   int getNDF();    // get the number of degrees of freedom in the system
   int getNDFraw(); // get the number of raw degrees of freedom in the system
                    // i.e. don't subtract constraints or system COM.
@@ -30,9 +38,10 @@ 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;
   
 };