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

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 747 by gezelter, Fri Sep 5 21:28:52 2003 UTC vs.
Revision 755 by mmeineke, Tue Sep 9 20:35:25 2003 UTC

+  NPTim ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NPTim() {};
-+
-+
+  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;}
-+
-+
+protected:
-+
-+
+  virtual void moveA( void );
-+
+  virtual void moveB( void );
-+
-+
+  virtual int readyCheck();
-+
-+
+  virtual void resetIntegrator( void );
-+
-+
+  Molecule* myMolecules;
-+
+  Atom** myAtoms;
-+
-+
+  // chi and eta are the propagated degrees of freedom
-+
-+
+  double chi;
-+
+  double eta;
-+
+  double NkBT;
-+
+  // targetTemp, targetPressure, and tauBarostat must be set.
-+
+  // One of qmass or tauThermostat must be set;
-+
-+
+  double targetTemp;
-+
+  double targetPressure;
-+
+  double tauThermostat;
-+
+  double tauBarostat;
-+
-+
+  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
-+
+  short int have_target_pressure;
-+
-+
+};
-+
-+
+template<typename T> class NPTzm : public T{
-+
-+
+public:
-+
-+
+  NPTzm ( SimInfo *theInfo, ForceFields* the_ff);
-+
+  virtual ~NPTzm() {};
-+
+  virtual void integrateStep( int calcPot, int calcStress ){
+    calcStress = 1;
+    T::integrateStep( calcPot, calcStress );
+  double chi;
+  double eta;
-+
+  double etaZ;
+  double NkBT;
+  // targetTemp, targetPressure, and tauBarostat must be set.
+  double chi;
+  double eta[3][3];
-+
+  double NkBT;
-+
-+
+  // targetTemp, targetPressure, and tauBarostat must be set.
-+
+  // One of qmass or tauThermostat must be set;
-+
-+
+  double targetTemp;
-+
+  double targetPressure;
-+
+  double tauThermostat;
-+
+  double tauBarostat;
-+
-+
+  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
-+
+  short int have_target_pressure;
-+
-+
+};
-+
-+
+template<typename T> class NPTxym : public T{
-+
-+
+public:
-+
-+
+  NPTxym ( SimInfo *theInfo, ForceFields* the_ff);
-+
+  virtual ~NPTxym() {};
-+
-+
+  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;}
-+
-+
+protected:
-+
-+
+  virtual void moveA( void );
-+
+  virtual void moveB( void );
-+
-+
+  virtual int readyCheck();
-+
-+
+  virtual void resetIntegrator( void );
-+
-+
+  Molecule* myMolecules;
-+
+  Atom** myAtoms;
-+
-+
+  // chi and eta are the propagated degrees of freedom
-+
-+
+  double chi;
-+
+  double eta;
-+
+  double etaX;
-+
+  double etaY;
+  double NkBT;
+  // targetTemp, targetPressure, and tauBarostat must be set.
+};
-+
+template<typename T> class NPTfm : public T{
+public:

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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents): Revision 747 by gezelter, Fri Sep 5 21:28:52 2003 UTC vs. Revision 755 by mmeineke, Tue Sep 9 20:35:25 2003 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 747 by gezelter, Fri Sep 5 21:28:52 2003 UTC vs.
Revision 755 by mmeineke, Tue Sep 9 20:35:25 2003 UTC