--- trunk/OOPSE/libmdtools/Integrator.hpp	2004/02/17 19:23:44	1057
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2004/03/17 14:22:59	1093
@@ -418,7 +418,7 @@ template<typename T> class ZConstraint : public T { (p
 
   void zeroOutVel();
   void doZconstraintForce();
-  void doHarmonic();
+  void doHarmonic(vector<double>& resPos);
   bool checkZConsState();
 
   bool haveFixedZMols();
@@ -448,13 +448,20 @@ template<typename T> class ZConstraint : public T { (p
   vector<ZConsParaItem>* parameters; //
 
   vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
-
-  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules
-  double* fz;
-  double* curZPos;
 
+  vector<int> indexOfZConsMols;                   //index of local Z-Constraint Molecules
+  vector<double> fz;
+  vector<double> curZPos;
 
+  bool usingSMD;
+  vector<double> cantPos;
+  vector<double> cantVel;
 
+  double zconsFixTime;  
+  double zconsGap;
+  bool hasZConsGap;
+  vector<double> endFixTime;
+  
   int whichDirection;                           //constraint direction
 
 private:
@@ -467,35 +474,23 @@ template<typename T> class ZConstraint : public T { (p
   double calcMovingMolsCOMVel();
   double calcSysCOMVel();
   double calcTotalForce();
-
+  void updateZPos();
+  void updateCantPos();
+  
   ForceSubtractionPolicy* forcePolicy; //force subtraction policy
   friend class ForceSubtractionPolicy;
 
 };
 
-class OOPSEMinimizerBase : public RealIntegrator {
+/*
+//Steered Molecular Dynamics
+ template<typename T> class SMD : public T{
   public:
-
-    OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff );
-    virtual ~OOPSEMinimizerBase();
-    
-    double calcGradient(vector<double>& x, vector<double>& grad);
-    void setCoor(vector<double>& x);
-    vector<double> getCoor();
-    void output(vector<double>& x, int iteration);
-    int getDim() {return dim;}
-    void constraintMove();
-    void shakeF();
-    void shakeR();
-  protected:
-    
-    int dim;
-    void calcDim();
-};
-
-//template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{
-//  public:
-//    void writeOutput();
-//};
+    SMD( SimInfo *theInfo, ForceFields* the_ff);
+    ~SMD();
   
+   virtual void integrate();
+  virtual void calcForce( int calcPot, int calcStress );   
+};
+*/
 #endif