[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Integrator.hpp

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 574 by gezelter, Tue Jul 8 20:56:10 2003 UTC vs.
Revision 576 by gezelter, Tue Jul 8 21:10:16 2003 UTC

+};
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+class NPTf : public Integrator{
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+public:
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+  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
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+  virtual ~NPTf() {};
-+
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+  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
-+
+  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
-+
+  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
-+
+  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
-+
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+protected:
-+
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+  virtual void  moveA( void );
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+  virtual void moveB( void );
-+
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+  virtual int readyCheck();
-+
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+  // chi and eta are the propagated degrees of freedom
-+
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+  double chi;
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+  double eta[9];
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+  double NkBT;
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+  // targetTemp, targetPressure, and tauBarostat must be set.
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+  // One of qmass or tauThermostat must be set;
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+  double targetTemp;
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+  double targetPressure;
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+  double tauThermostat;
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+  double tauBarostat;
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+  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
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+  short int have_target_pressure;
-+
-+
+};
-+
+#endif

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