--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/09/16 20:02:11	767
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/09/19 20:00:27	778
@@ -30,7 +30,7 @@ template<typename T = BaseIntegrator> class Integrator
   virtual double  getConservedQuantity(void);
 
 protected:
-  
+
   virtual void integrateStep( int calcPot, int calcStress );
   virtual void preMove( void );
   virtual void moveA( void );
@@ -44,6 +44,8 @@ template<typename T = BaseIntegrator> class Integrator
   virtual void calcForce( int calcPot, int calcStress );  
   virtual void thermalize();
   
+  virtual void rotationPropagation( DirectionalAtom* dAtom, double ji[3] );
+
   void checkConstraints( void );
   void rotate( int axes1, int axes2, double angle, double j[3], 
          double A[3][3] );
@@ -135,20 +137,19 @@ template<typename T> class NPTi : public T{
 
 
 
-template<typename T> class NPTi : public T{
+template<typename T> class NPT : public T{
 
 public:
 
-  NPTi ( SimInfo *theInfo, ForceFields* the_ff);
-  virtual ~NPTi();
+  NPT ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NPT();
   
   virtual void integrateStep( int calcPot, int calcStress ){
     calcStress = 1;
     T::integrateStep( calcPot, calcStress );
-    /* accIntegralOfChidt(); */
   }
 
-  virtual double getConservedQuantity(void);
+  virtual double getConservedQuantity(void) = 0;
 
   void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
   void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
@@ -167,15 +168,34 @@ template<typename T> class NPTi : public T{ (protected
 
   virtual void resetIntegrator( void );
 
+  virtual void getVelScaleA( double sc[3], double vel[3] ) = 0;
+  virtual void getVelScaleB( double sc[3], int index ) = 0;
+  virtual void getPosScale(double pos[3], double COM[3], 
+			   int index, double sc[3]) = 0;
+
+  virtual bool chiConverged( void );
+  virtual bool etaConverged( void ) = 0;
+  
+  virtual void evolveChiA( void );
+  virtual void evolveEtaA( void ) = 0;
+  virtual void evolveChiB( void );
+  virtual void evolveEtaB( void ) = 0;
+
+  virtual void scaleSimBox( void ) = 0;
+
   void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
 
   // chi and eta are the propagated degrees of freedom
 
+  double oldChi;
+  double prevChi;
   double chi;
-  double eta;
   double NkBT;
   double fkBT;
 
+  double tt2, tb2;
+  double instaTemp, instaPress, instaVol;
+
   int Nparticles;
 
   double integralOfChidt;
@@ -204,6 +224,35 @@ template<typename T> class NPTim : public T{
 
 };
 
+template<typename T> class NPTi : public T{
+  
+public:
+  NPTi( SimInfo *theInfo, ForceFields* the_ff);
+  ~NPTi();
+
+  virtual double getConservedQuantity(void);
+  virtual void resetIntegrator(void);
+
+protected:
+
+ 
+
+  virtual void evolveEtaA(void);
+  virtual void evolveEtaB(void);
+
+  virtual bool etaConverged( void );
+
+  virtual void scaleSimBox( void );
+
+  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]);
+
+  double eta, oldEta, prevEta;
+};
+
+
 template<typename T> class NPTim : public T{
 
 public: