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root/group/trunk/OOPSE/libmdtools/Thermo.hpp
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Comparing trunk/OOPSE/libmdtools/Thermo.hpp (file contents):
Revision 755 by mmeineke, Tue Sep 9 20:35:25 2003 UTC vs.
Revision 799 by mmeineke, Fri Oct 3 22:11:53 2003 UTC

# Line 30 | Line 30 | class Thermo{ (public)
30                                                  // tensor in
31                                                  // amu*fs^-2*Ang^-1
32    double getVolume();   // gives the volume in Ang^3
33 –  double getEnthalpy(); // gives the enthalpy in kcal/mol
33  
34    int getNDF();    // get the number of degrees of freedom in the system
35    int getNDFraw(); // get the number of raw degrees of freedom in the system
# Line 39 | Line 38 | class Thermo{ (public)
38    void velocitize(); // set the temperature to the target temp in SimInfo
39                       // NOTE: srand48 should be seeded before calling.
40    void getCOMVel(double vdrift[3]);
41 +  void getCOM(double COM[3]);
42  
43   private:
44    SimInfo* info;

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