--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/08/20 14:34:04	701
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/09/05 21:28:52	747
@@ -39,6 +39,8 @@ template<typename T = BaseIntegrator> class Integrator
   virtual void constrainB( void );
   virtual int  readyCheck( void ) { return 1; }
 
+  virtual void resetIntegrator( void ) { }
+
   virtual void calcForce( int calcPot, int calcStress );  
   virtual void thermalize();
   
@@ -105,6 +107,8 @@ template<typename T> class NVT : public T { (protected
 
   virtual int readyCheck();
 
+  virtual void resetIntegrator( void );
+
   // chi is a propagated degree of freedom.
 
   double chi;
@@ -144,6 +148,8 @@ template<typename T> class NPTi : public T{ (protected
 
   virtual int readyCheck();
 
+  virtual void resetIntegrator( void );
+
   // chi and eta are the propagated degrees of freedom
 
   double chi;
@@ -187,6 +193,8 @@ template<typename T> class NPTim : public T{ (protecte
 
   virtual int readyCheck();
 
+  virtual void resetIntegrator( void );
+
   Molecule* myMolecules;
   Atom** myAtoms;
 
@@ -230,6 +238,8 @@ template<typename T> class NPTf : public T{ (protected
 
   virtual void  moveA( void );
   virtual void moveB( void );
+
+  virtual void resetIntegrator( void );
 
   virtual int readyCheck();
 
@@ -274,6 +284,8 @@ template<typename T> class NPTfm : public T{ (protecte
   virtual void  moveA( void );
   virtual void moveB( void );
 
+  virtual void resetIntegrator( void );
+
   virtual int readyCheck();
 
   Molecule* myMolecules;
@@ -298,12 +310,59 @@ template<typename T> class ZConstraint : public T {
 
 };
 
+
+template<typename T> class NPTpr : public T{
+
+public:
+
+  NPTpr ( SimInfo *theInfo, ForceFields* the_ff);
+  virtual ~NPTpr() {};
+
+  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 );
+
+  // 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;
+
+  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: 
-  class ForceSubstractionPolicy{
+  class ForceSubtractionPolicy{
     public:
-      ForceSubstractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
+      ForceSubtractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
 
       virtual void update() = 0;    
       virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
@@ -315,9 +374,10 @@ template<typename T> class ZConstraint : public T {
      ZConstraint<T>* zconsIntegrator;;
   };
 
-  class PolicyByNumber : ForceSubstractionPolicy{
+  class PolicyByNumber : public ForceSubtractionPolicy{
+
     public:
-      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {}    
+      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}    
       virtual void update();    
       virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
       virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
@@ -328,9 +388,10 @@ template<typename T> class ZConstraint : public T {
     int totNumOfMovingAtoms;
   };
 
-  class PolicyByMass :ForceSubstractionPolicy{
+  class PolicyByMass : public ForceSubtractionPolicy{
+
     public:
-      PolicyByMass(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {}  
+      PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}  
       
       virtual void update();    
       virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
@@ -422,8 +483,8 @@ template<typename T> class ZConstraint : public T {
   double calcSysCOMVel();
   double calcTotalForce();
   
-  ForceSubstractionPolicy* forcePolicy; //force substration policy
-  friend class ForceSubstractionPolicy;
+  ForceSubtractionPolicy* forcePolicy; //force subtraction policy
+  friend class ForceSubtractionPolicy;
 
 };