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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 562 by gezelter, Fri Jun 20 20:50:17 2003 UTC vs.
Revision 565 by gezelter, Tue Jun 24 22:51:57 2003 UTC

# Line 92 | Line 92 | class NVT : public Integrator{ (public)
92    NVT ( SimInfo *theInfo, ForceFields* the_ff);
93    virtual ~NVT() {}
94  
95 –  void setQmass(double q) {qmass = q; have_qmass = 1;}
95    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
96    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
97  
# Line 103 | Line 102 | class NVT : public Integrator{ (public)
102  
103    virtual int readyCheck();
104  
105 <  // zeta is a propagated degree of freedom.
105 >  // chi is a propagated degree of freedom.
106  
107 <  double zeta;
107 >  double chi;
108  
109 <  // targetTemp must be set.  One of qmass or tauThermostat must be set;
109 >  // targetTemp must be set.  tauThermostat must also be set;
110  
112 –  double qmass;
111    double targetTemp;
112    double tauThermostat;
115 –
116 –  double NkBT;
113    
114 <  short int have_tau_thermostat, have_target_temp, have_qmass;
114 >  short int have_tau_thermostat, have_target_temp;
115  
116   };
117  
# Line 127 | Line 123 | class NPT : public Integrator{ (public)
123    NPT ( SimInfo *theInfo, ForceFields* the_ff);
124    virtual ~NPT() {};
125  
130 –  void setQmass(double q) {qmass = q; have_qmass = 1;}
126    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
127    void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
128    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
# Line 140 | Line 135 | class NPT : public Integrator{ (public)
135  
136    virtual int readyCheck();
137  
138 <  // zeta and epsilonDot are the propagated degrees of freedom.
138 >  // chi and eta are the propagated degrees of freedom
139  
140 <  double zeta;
141 <  double epsilonDot;
140 >  double chi;
141 >  double eta;
142  
143    // targetTemp, targetPressure, and tauBarostat must be set.  
144    // One of qmass or tauThermostat must be set;
145  
151 –  double qmass;
146    double targetTemp;
147    double targetPressure;
148    double tauThermostat;
149    double tauBarostat;
150  
151    short int have_tau_thermostat, have_tau_barostat, have_target_temp;
152 <  short int have_target_pressure, have_qmass;
152 >  short int have_target_pressure;
153  
154   };
155  

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