--- trunk/OOPSE/libmdtools/Integrator.cpp	2004/06/21 18:52:21	1284
+++ trunk/OOPSE/libmdtools/Integrator.cpp	2004/08/23 15:11:36	1452
@@ -34,7 +34,7 @@ template<typename T> Integrator<T>::Integrator(SimInfo
   nAtoms = info->n_atoms;
   integrableObjects = info->integrableObjects;
 
-  consFramework = new RattleFramework(info);
+  consFramework = new RollFramework(info);
 
   if(consFramework == NULL){
     sprintf(painCave.errMsg,
@@ -199,7 +199,8 @@ template<typename T> void Integrator<T>::integrate(voi
   // remove center of mass drift velocity (in case we passed in a configuration
   // that was drifting
   tStats->removeCOMdrift();
-
+  //tStats->removeAngularMomentum();
+  
   // initialize the retraints if necessary
   if (info->useSolidThermInt && !info->useLiquidThermInt) {
     myFF->initRestraints();
@@ -346,6 +347,8 @@ template<typename T> void Integrator<T>::integrateStep
   startProfile( pro6 );
 #endif //profile
 
+  consFramework->doPreConstraint();
+
   // finish the velocity  half step
 
   moveB();
@@ -403,6 +406,7 @@ template<typename T> void Integrator<T>::moveA(void){
       this->rotationPropagation( integrableObjects[i], ji );
 
       integrableObjects[i]->setJ(ji);
+
     }
   }
 
@@ -445,6 +449,7 @@ template<typename T> void Integrator<T>::moveB(void){
 
       integrableObjects[i]->setJ(ji);
     }
+
   }
 
   consFramework->doConstrainB();
@@ -862,4 +867,83 @@ template<typename T> string Integrator<T>::getAddition
   //The reason we use string instead of char* is that if we use char*, we will
   //return a pointer point to local variable which might cause problem
   return string();
+}
+
+
+template<typename T>  void Integrator<T>::printQuaternion(StuntDouble* sd){
+  Mat4x4d S;
+  double I[3][3];
+  Vector4d j4;
+  Vector3d j;
+  Vector3d tempJ;
+  Vector4d qdot;
+  Vector4d omega4;
+  Mat4x4d I4;
+  Quaternion q;
+  double I0;
+  Vector4d p_qua;
+  
+  if (sd->isDirectional()){
+    sd->getQ(q.vec);
+    sd->getI(I);
+    sd->getJ(j.vec);
+
+    //omega4[0] = 0.0;
+    //omega4[1] = j[0]/I[0][0];
+    //omega4[2] = j[1]/I[1][1];
+    //omega4[3] = j[2]/I[2][2];
+
+    //S = getS(q);
+    //qdot = 0.5 * S * omega4;
+
+    //I0 = (qdot[1] * q[1] * I[0][0] + qdot[2] * q[2] * I[1][1] + qdot[3] * q[3] * I[2][2])/(qdot[1] * q[1]+ qdot[2] * q[2] + qdot[3] * q[3]);
+
+    //I4.element[0][0] = I0;
+    //I4.element[1][1] = I[0][0];
+    //I4.element[2][2] = I[1][1];
+    //I4.element[3][3] = I[2][2];
+
+    S = getS(q);
+    j4[0] = 0.0;
+    j4[1] = j[0];
+    j4[2] = j[1];
+    j4[3] = j[2];
+    
+    p_qua = 2 * S * j4;
+
+    j4 = 0.5 * S.transpose() * p_qua;
+    //cout << "q0^2 + q1^2 + q2^2 + q3^2 = " << q[0]*q[0] + q[1]*q[1] + q[2]*q[2] + q[3]*q[3] << endl; 
+    //cout << "q0*q0dot + q1*q1dot + q2 *q2dot + q3*q3dot = " <<q[0]*qdot[0] + q[1]*qdot[1] + q[2]*qdot[2] + q[3]*qdot[3] << endl;
+    //cout << "q1*q1dot* Ixx + q2*q2dot* Iyy + q3 *q3dot* Izz = " << qdot[1] * q[1] * I[0][0] + qdot[2] * q[2] * I[1][1] + qdot[3] * q[3] * I[2][2] << endl;
+    //cout << "q1*q1dot + q2 *q2dot + q3*q3dot = "  << qdot[1] * q[1]+ qdot[2] * q[2] + qdot[3] * q[3] << endl;
+    //cout << "I0 = " << I0 << endl;
+    cout << "p_qua[0] = " << p_qua[0] << endl;
+  }    
 }
+
+template<typename T> Mat4x4d Integrator<T>::getS(const Quaternion& q){
+  Mat4x4d result;
+
+  result.element[0][0] = q.x;
+  result.element[0][1] = -q.y;
+  result.element[0][2] = -q.z;
+  result.element[0][3] = -q.w;
+
+  result.element[1][0] = q.y;
+  result.element[1][1] = q.x;
+  result.element[1][2] = -q.w;
+  result.element[1][3] = q.z;
+
+  result.element[2][0] = q.z;
+  result.element[2][1] = q.w;
+  result.element[2][2] = q.x;
+  result.element[2][3] = -q.y;
+
+  result.element[3][0] = q.w;
+  result.element[3][1] = -q.z;
+  result.element[3][2] = q.y;
+  result.element[3][3] = q.x;
+
+  return result;  
+}
+