--- trunk/OOPSE/libmdtools/Integrator.hpp	2004/02/06 21:37:59	1035
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2004/05/11 21:44:05	1161
@@ -4,6 +4,7 @@
 #include <string>
 #include <vector>
 #include "Atom.hpp"
+#include "StuntDouble.hpp"
 #include "Molecule.hpp"
 #include "SRI.hpp"
 #include "AbstractClasses.hpp"
@@ -20,7 +21,6 @@ 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 +45,10 @@ 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 +56,7 @@ 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 +87,9 @@ 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:
@@ -418,7 +424,7 @@ template<typename T> class ZConstraint : public T { (p
 
   void zeroOutVel();
   void doZconstraintForce();
-  void doHarmonic();
+  void doHarmonic(vector<double>& resPos);
   bool checkZConsState();
 
   bool haveFixedZMols();
@@ -449,12 +455,20 @@ template<typename T> class ZConstraint : public T { (p
 
   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> prevCantPos;
+  vector<double> cantPos;
+  vector<double> cantVel;
 
-
+  double zconsFixTime;  
+  double zconsGap;
+  bool hasZConsGap;
+  vector<double> endFixTime;
+  
   int whichDirection;                           //constraint direction
 
 private:
@@ -467,32 +481,69 @@ 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 {
-  public:
+/*
+template<typename T> class SingleZConstrain : public T{
 
-    OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff );
-    virtual ~OOPSEMinimizerBase();
+
+};
+*/
+
+template<typename T> class NonEquMD : public T {
+  public:
     
-    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;}
+
+
+};
+
+
+//
+template<typename T> class SingleZConstraint : public T{
+  public:
+    SingleZConstraint(SimInfo *theInfo, ForceFields* the_ff);
+    ~SingleZConstraint();
+    
+    bool stopIntegrator();
+    
   protected:
     
-    int dim;
-    void calcDim();
 };
 
-//template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{
-//  public:
-//    void writeOutput();
-//};
+//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