--- trunk/OOPSE/libmdtools/Integrator.hpp	2004/04/28 23:09:32	1141
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2004/06/04 03:15:31	1234
@@ -13,6 +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
@@ -21,6 +22,7 @@ template<typename T = BaseIntegrator> class Integrator
 const int maxIteration = 300;
 const double tol = 1.0e-6;
 
+class RattleFramework;
 template<typename T = BaseIntegrator> class Integrator : public T {
 
 public:
@@ -33,11 +35,11 @@ template<typename T = BaseIntegrator> class Integrator
 protected:
 
   virtual void integrateStep( int calcPot, int calcStress );
-  virtual void preMove( void );
+  //virtual void preMove( void );
   virtual void moveA( void );
   virtual void moveB( void );
-  virtual void constrainA( void );
-  virtual void constrainB( void );
+  //virtual void constrainA( void );
+  //virtual void constrainB( void );
   virtual int  readyCheck( void ) { return 1; }
 
   virtual void resetIntegrator( void ) { }
@@ -49,7 +51,7 @@ template<typename T = BaseIntegrator> class Integrator
 
   virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
 
-  void checkConstraints( void );
+  //void checkConstraints( void );
   void rotate( int axes1, int axes2, double angle, double j[3],
          double A[3][3] );
 
@@ -63,16 +65,17 @@ template<typename T = BaseIntegrator> class Integrator
   Molecule* molecules;
   int nMols;
 
-  int isConstrained; // boolean to know whether the systems contains
-         // constraints.
-  int nConstrained;  // counter for number of constraints
-  int *constrainedA; // the i of a constraint pair
-  int *constrainedB; // the j of a constraint pair
-  double *constrainedDsqr; // the square of the constraint distance
+  RattleFramework* rattle;
 
-  int* moving; // tells whether we are moving atom i
-  int* moved;  // tells whether we have moved atom i
-  double* oldPos; // pre constrained positions
+  //int isConstrained; // boolean to know whether the systems contains constraints.
+  //int nConstrained;  // counter for number of constraints
+  //int *constrainedA; // the i of a constraint pair
+  //int *constrainedB; // the j of a constraint pair
+  //double *constrainedDsqr; // the square of the constraint distance
+
+  //int* moving; // tells whether we are moving atom i
+  //int* moved;  // tells whether we have moved atom i
+  //double* oldPos; // pre constrained positions
 
   short isFirst; /*boolean for the first time integrate is called */
 
@@ -86,6 +89,9 @@ typedef Integrator<BaseIntegrator> RealIntegrator;
 };
 
 typedef Integrator<BaseIntegrator> RealIntegrator;
+
+// ansi instantiation
+template class Integrator<BaseIntegrator>;
 
 template<typename T> class NVE : public T {
 
@@ -486,61 +492,4 @@ template<typename T> class ZConstraint : public T { (p
 
 };
 
-/*
-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 );  
-    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