--- trunk/OOPSE/libmdtools/Thermo.hpp 2003/04/08 22:38:43 482 +++ trunk/OOPSE/libmdtools/Thermo.hpp 2003/04/09 04:06:43 483 @@ -21,7 +21,10 @@ 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; + void getPressureTensor(double pressure_tensor[9]); // gives the pressure + // tensor in + // amu*fs^-2*Ang^-1 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