--- trunk/OOPSE/libmdtools/Integrator.hpp	2004/03/17 14:22:59	1093
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2004/05/22 18:16:18	1187
@@ -4,6 +4,7 @@
 #include <string>
 #include <vector>
 #include "Atom.hpp"
+#include "StuntDouble.hpp"
 #include "Molecule.hpp"
 #include "SRI.hpp"
 #include "AbstractClasses.hpp"
@@ -12,6 +13,7 @@
 #include "Thermo.hpp"
 #include "ReadWrite.hpp"
 #include "ZConsWriter.hpp"
+#include "Restraints.hpp"
 
 using namespace std;
 const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
@@ -20,7 +22,6 @@ const double tol = 1.0e-6;
 const int maxIteration = 300;
 const double tol = 1.0e-6;
 
-
 template<typename T = BaseIntegrator> class Integrator : public T {
 
 public:
@@ -45,8 +46,10 @@ template<typename T = BaseIntegrator> class Integrator
   virtual void calcForce( int calcPot, int calcStress );
   virtual void thermalize();
 
-  virtual void rotationPropagation( DirectionalAtom* dAtom, double ji[3] );
+  virtual bool stopIntegrator() {return false;}
 
+  virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
+
   void checkConstraints( void );
   void rotate( int axes1, int axes2, double angle, double j[3],
          double A[3][3] );
@@ -54,6 +57,7 @@ template<typename T = BaseIntegrator> class Integrator
   ForceFields* myFF;
 
   SimInfo *info; // all the info we'll ever need
+  vector<StuntDouble*> integrableObjects;
   int nAtoms;  /* the number of atoms */
   int oldAtoms;
   Atom **atoms; /* array of atom pointers */
@@ -84,6 +88,9 @@ template<typename T> class NVE : public T {
 
 typedef Integrator<BaseIntegrator> RealIntegrator;
 
+// ansi instantiation
+template class Integrator<BaseIntegrator>;
+
 template<typename T> class NVE : public T {
 
 public:
@@ -454,6 +461,7 @@ template<typename T> class ZConstraint : public T { (p
   vector<double> curZPos;
 
   bool usingSMD;
+  vector<double> prevCantPos;
   vector<double> cantPos;
   vector<double> cantVel;
 
@@ -483,14 +491,60 @@ template<typename T> class ZConstraint : public T { (p
 };
 
 /*
-//Steered Molecular Dynamics
+template<typename T> class SingleZConstrain : public T{
+
+
+};
+*/
+
+template<typename T> class NonEquMD : public T {
+  public:
+    
+
+
+};
+
+
+//
+template<typename T> class SingleZConstraint : public T{
+  public:
+    SingleZConstraint(SimInfo *theInfo, ForceFields* the_ff);
+    ~SingleZConstraint();
+    
+    bool stopIntegrator();
+    
+  protected:
+    
+};
+
+//Steered Molecular Dynamics, curret implement only support one steered molecule
  template<typename T> class SMD : public T{
   public:
     SMD( SimInfo *theInfo, ForceFields* the_ff);
     ~SMD();
   
-   virtual void integrate();
-  virtual void calcForce( int calcPot, int calcStress );   
+    virtual void integrate();
+    virtual void calcForce( int calcPot, int calcStress );  
+    bool stopIntegrator();
+  private:
+    
 };
-*/
+
+//By using state pattern, Coordinate Drive is responsible for switching back and forth between
+//Driven Molecular Dynamics and ZConstraint Method. 
+template<typename T> class CoordinateDriver : public T {
+  public:
+    typedef T ParentIntegrator;
+
+    CoordinateDriver(SimInfo*, ForceFields*, BaseIntegrator*, BaseIntegrator*);
+    ~CoordinateDriver();
+    
+    virtual void integrate();
+
+  private:    
+    BaseIntegrator* zconsIntegrator;
+    BaseIntegrator* drivenIntegrator;
+    
+};
+
 #endif