--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/09/29 21:16:11	790
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/10/22 21:17:32	812
@@ -253,61 +253,41 @@ template<typename T> class NPTzm : public T{
   double eta, oldEta, prevEta;
 };
 
-template<typename T> class NPTzm : public T{
+template<typename T> class NPTf : public T{
 
 public:
 
-  NPTzm ( SimInfo *theInfo, ForceFields* the_ff);
-  virtual ~NPTzm() {};
-
-  virtual void integrateStep( int calcPot, int calcStress ){
-    calcStress = 1;
-    T::integrateStep( calcPot, calcStress );
-  }
+  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NPTf();
 
-  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;}
+  virtual double getConservedQuantity(void);
+  virtual void resetIntegrator(void);
 
 protected:
 
-  virtual void moveA( void );
-  virtual void moveB( void );
+  virtual void evolveEtaA(void);
+  virtual void evolveEtaB(void);
 
-  virtual int readyCheck();
+  virtual bool etaConverged( void );
 
-  virtual void resetIntegrator( void );
+  virtual void scaleSimBox( void );
 
-  Molecule* myMolecules;
-  Atom** myAtoms;
+  virtual void getVelScaleA( double sc[3], double vel[3] );
+  virtual void getVelScaleB( double sc[3], int index );
+  virtual void getPosScale(double pos[3], double COM[3], 
+			   int index, double sc[3]);
 
-  // chi and eta are the propagated degrees of freedom
-
-  double chi;
-  double eta;
-  double etaZ;
-  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;
-
+  double eta[3][3];
+  double oldEta[3][3];
+  double prevEta[3][3];
 };
 
-template<typename T> class NPTf : public T{
+template<typename T> class NPTxyz : public T{
 
 public:
 
-  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
-  virtual ~NPTf();
+  NPTxyz ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NPTxyz();
 
   virtual double getConservedQuantity(void);
   virtual void resetIntegrator(void);
@@ -331,56 +311,7 @@ template<typename T> class NPTxym : public T{
   double prevEta[3][3];
 };
 
-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.  
-  // 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 ZConstraint : public T {
   
   public: