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root/group/trunk/OOPSE/libmdtools/ExtendedSystem.hpp
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Comparing trunk/OOPSE/libmdtools/ExtendedSystem.hpp (file contents):
Revision 466 by gezelter, Mon Apr 7 14:30:36 2003 UTC vs.
Revision 488 by gezelter, Thu Apr 10 16:35:31 2003 UTC

# Line 13 | Line 13 | class ExtendedSystem{ (public)
13    ExtendedSystem(SimInfo* the_entry_plug);
14    virtual ~ExtendedSystem() {}
15  
16 <  void setQmass(double q) {qmass = q;}
17 <  void setTauRelax(double tr) {tauRelax = tr;}
18 <  void setTargetTemp(double tt) {targetTemp = tt;}
19 <  void setTargetPressure(double tp) {targetPressure = tp;}
16 >  void setQmass(double q) {qmass = q; have_qmass = 1;}
17 >  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
18 >  void setTauBarostat(double tt) {tauBarostat = tt; have_tau_barostat = 1;}
19 >  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
20 >  void setTargetPressure(double tp) {targetPressure=tp;have_target_pressure=1;}
21    
22    void NoseHooverNVT(double dt, double ke);
23 <  void NoseHooverAndersonNPT(double dt, double ke, double p_mol);
23 >  void NoseHooverAndersonNPT(double dt, double ke, double p_tensor[9]);
24 >  void ConstantStress(double dt, double ke, double p_tensor[9]);
25    void AffineTransform(double oldBox[3], double newBox[3]);
26  
27   protected:
28  
29    SimInfo* entry_plug;
30  
31 +  short int NVTready();
32 +  short int NPTready();
33 +
34    //
35    int nAtoms;
36    int nMols;
# Line 38 | Line 43 | class ExtendedSystem{ (public)
43    // zeta and epsilonDot are propagated
44    double zeta;
45    double epsilonDot;
46 +  double epsilonDotX;
47 +  double epsilonDotY;
48 +  double epsilonDotZ;
49  
50    // qmass, tauRelax, targetTemp, and targetPressure are parameters that
51    // must be set
52    double qmass;
53    double targetTemp;
54    double targetPressure;
55 <  double tauRelax;
55 >  double tauThermostat;
56 >  double tauBarostat;
57  
58 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
59 +  short int have_target_pressure, have_qmass;
60 +
61   };
62   #endif

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