--- trunk/OOPSE/libmdtools/Integrator.hpp	2003/07/31 15:35:07	658
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2003/08/11 19:41:36	677
@@ -38,12 +38,14 @@ template<typename T = BaseIntegrator> class Integrator
   virtual void constrainA( void );
   virtual void constrainB( void );
   virtual int  readyCheck( void ) { return 1; }
+
+  virtual void calcForce( int calcPot, int calcStress );  
+  virtual void thermalize();
   
   void checkConstraints( void );
   void rotate( int axes1, int axes2, double angle, double j[3], 
 	       double A[3][3] );
-
-
+	       
   ForceFields* myFF;
 
   SimInfo *info; // all the info we'll ever need
@@ -302,10 +304,7 @@ template<typename T> class ZConstraint : public T { (p
 
   ZConstraint( SimInfo *theInfo, ForceFields* the_ff);
   ~ZConstraint();
-
-  virtual void integrateStep( int calcPot, int calcStress );
-  
-  
+    
   void setZConsTime(double time)                  {this->zconsTime = time;}
   void getZConsTime()                             {return zconsTime;}
   
@@ -314,6 +313,9 @@ template<typename T> class ZConstraint : public T { (p
   
   void setZConsOutput(const char * fileName)      {zconsOutput = fileName;}
   string getZConsOutput()                         {return zconsOutput;}
+  
+  virtual void integrate();
+  
 
 #ifdef IS_MPI
   virtual void update(); //which is called to indicate the molecules' migration
@@ -321,30 +323,55 @@ template<typename T> class ZConstraint : public T { (p
 
 protected:
 
-  double zconsTime;
+  enum ZConsState {zcsMoving, zcsFixed};
+
+
+ 
+  virtual void calcForce( int calcPot, int calcStress ); 
+  virtual void thermalize(void);
   
-  void resetZ(void);
+  void zeroOutVel();
+  void doZconstraintForce();
+  bool checkZConsState();
+
+  bool haveFixedZMols();
+  bool haveMovingZMols();
+
+  double calcZSys();
+
+  int isZConstraintMol(Molecule* mol);
+
+
+  double zconsTime;
+  double ztol;
   
   vector<Molecule*> zconsMols;
   vector<double> massOfZConsMols;
+  vector<double> zconsPos;
+  vector<double> kz;
+  vector<ZConsState> states; 
+  vector<double> ZPos;
   
+  
   vector<Molecule*> unconsMols;
   vector<double> massOfUnconsMols;
   double totalMassOfUncons;
-
-  vector<double> allRefZ;    
-  vector<double> refZ;
   
   vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
-  int* indexOfZConsMols;               //index of local Z-Constraint Molecules
-    
+
+  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules  
   double* fz;
   
-private:
+  int totNumOfUnconsAtoms;
 
-  int isZConstraintMol(Molecule* mol);
+  int whichDirection;                           //constraint direction 
+  
+private:
+  
   string zconsOutput;
   ZConsWriter* fzOut;
+
+
 };
 
 #endif