--- trunk/OOPSE/libmdtools/Integrator.hpp	2004/07/16 16:29:44	1330
+++ trunk/OOPSE/libmdtools/Integrator.hpp	2004/08/23 15:11:36	1452
@@ -14,6 +14,8 @@
 #include "ReadWrite.hpp"
 #include "ZConsWriter.hpp"
 #include "Restraints.hpp"
+#include "Quaternion.hpp"
+#include "Mat4x4d.hpp"
 
 using namespace std;
 const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
@@ -54,6 +56,9 @@ template<typename T = BaseIntegrator> class Integrator
   //void checkConstraints( void );
   void rotate( int axes1, int axes2, double angle, double j[3],
          double A[3][3] );
+
+  void printQuaternion(StuntDouble* sd);
+  Mat4x4d getS(const Quaternion& q);
 
   ForceFields* myFF;
 
@@ -501,11 +506,20 @@ template<typename T> class SQSIntegrator : public T{
 //116(20), 8649, J. Chem. Phys. (2002)
 template<typename T> class SQSIntegrator : public T{
   public:
+    SQSIntegrator( SimInfo *theInfo, ForceFields* the_ff );
     virtual void moveA();
     virtual void moveB();
   protected:
-    void freeRotor();
-    void rotate(int k, double dt);
-    
+    void freeRotor(double dt, Quaternion& q, Vector4d& qdot, Vector3d& I);
+    void rotate(int k, double dt,  Quaternion& q,  Vector4d& qdot, double Ik);
+  private:
+    Quaternion getPk(int i, const Vector4d& q);
+    Mat4x4d getS(const Quaternion& q);
+    vector<Quaternion> q;
+    vector<Vector4d> p_qua;
+    vector<double> I0;
+
+		Vector4d p2j(const Vector4d& p, Mat4x4d& m);    
+		Vector4d j2p(const Vector4d& j, Mat4x4d& m);
 };
 #endif