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

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 701 by tim, Wed Aug 20 14:34:04 2003 UTC vs.
Revision 718 by gezelter, Mon Aug 25 21:51:30 2003 UTC

+  short int have_target_pressure;
+};
-+
-+
-+
+template<typename T> class NPTpr : public T{
-+
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+public:
-+
-+
+  NPTpr ( SimInfo *theInfo, ForceFields* the_ff);
-+
+  virtual ~NPTpr() {};
-+
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+  virtual void integrateStep( int calcPot, int calcStress ){
-+
+    calcStress = 1;
-+
+    T::integrateStep( calcPot, calcStress );
-+
+  }
-+
+  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 );
-+
+  virtual void moveB( void );
-+
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+  virtual int readyCheck();
-+
-+
+  // chi and eta are the propagated degrees of freedom
-+
-+
+  double chi;
-+
+  double eta[3][3];
-+
+  double NkBT;
-+
-+
+  // targetTemp, targetPressure, and tauBarostat must be set.
-+
+  // One of qmass or tauThermostat must be set;
-+
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+  double targetTemp;
-+
+  double targetPressure;
-+
+  double tauThermostat;
-+
+  double tauBarostat;
-+
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+  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
-+
+  short int have_target_pressure;
-+
-+
+};
-+
-+
+template<typename T> class ZConstraint : public T {
+  public:

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