--- trunk/OOPSE/libmdtools/Integrator.cpp	2003/09/17 14:22:15	768
+++ trunk/OOPSE/libmdtools/Integrator.cpp	2003/09/19 20:00:27	778
@@ -290,8 +290,6 @@ template<typename T> void Integrator<T>::moveA(void){
   int i, j;
   DirectionalAtom* dAtom;
   double Tb[3], ji[3];
-  double A[3][3], I[3][3];
-  double angle;
   double vel[3], pos[3], frc[3];
   double mass;
 
@@ -326,35 +324,10 @@ template<typename T> void Integrator<T>::moveA(void){
 
       for (j = 0; j < 3; j++)
         ji[j] += (dt2 * Tb[j]) * eConvert;
-
-      // use the angular velocities to propagate the rotation matrix a
-      // full time step
-
-      dAtom->getA(A);
-      dAtom->getI(I);
-
-      // rotate about the x-axis      
-      angle = dt2 * ji[0] / I[0][0];
-      this->rotate(1, 2, angle, ji, A); 
-
-      // rotate about the y-axis
-      angle = dt2 * ji[1] / I[1][1];
-      this->rotate(2, 0, angle, ji, A);
 
-      // rotate about the z-axis
-      angle = dt * ji[2] / I[2][2];
-      this->rotate(0, 1, angle, ji, A);
-
-      // rotate about the y-axis
-      angle = dt2 * ji[1] / I[1][1];
-      this->rotate(2, 0, angle, ji, A);
-
-      // rotate about the x-axis
-      angle = dt2 * ji[0] / I[0][0];
-      this->rotate(1, 2, angle, ji, A);
+      this->rotationPropagation( dAtom, ji );
 
       dAtom->setJ(ji);
-      dAtom->setA(A);
     }
   }
 
@@ -666,6 +639,41 @@ template<typename T> void Integrator<T>::constrainB(vo
     painCave.isFatal = 1;
     simError();
   }
+}
+
+template<typename T> void Integrator<T>::rotationPropagation
+( DirectionalAtom* dAtom, double ji[3] ){
+
+  double angle;
+  double A[3][3], I[3][3];
+
+  // use the angular velocities to propagate the rotation matrix a
+  // full time step
+
+  dAtom->getA(A);
+  dAtom->getI(I);
+  
+  // rotate about the x-axis      
+  angle = dt2 * ji[0] / I[0][0];
+  this->rotate( 1, 2, angle, ji, A ); 
+  
+  // rotate about the y-axis
+  angle = dt2 * ji[1] / I[1][1];
+  this->rotate( 2, 0, angle, ji, A );
+  
+  // rotate about the z-axis
+  angle = dt * ji[2] / I[2][2];
+  this->rotate( 0, 1, angle, ji, A);
+  
+  // rotate about the y-axis
+  angle = dt2 * ji[1] / I[1][1];
+  this->rotate( 2, 0, angle, ji, A );
+  
+  // rotate about the x-axis
+  angle = dt2 * ji[0] / I[0][0];
+  this->rotate( 1, 2, angle, ji, A );
+  
+  dAtom->setA( A  );    
 }
 
 template<typename T> void Integrator<T>::rotate(int axes1, int axes2,