--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/09/05 21:28:52	747
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/09/09 20:35:25	755
@@ -175,7 +175,55 @@ template<typename T> class NPTim : public T{ (public)
 
   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 );
@@ -202,6 +250,7 @@ template<typename T> class NPTim : public T{ (public)
 
   double chi;
   double eta;
+  double etaZ;
   double NkBT;
 
   // targetTemp, targetPressure, and tauBarostat must be set.  
@@ -247,6 +296,56 @@ template<typename T> class NPTf : public T{ (protected
 
   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.  
@@ -262,6 +361,7 @@ template<typename T> class NPTfm : public T{
 
 };
 
+
 template<typename T> class NPTfm : public T{
 
 public: