--- trunk/OOPSE/libmdtools/SimState.cpp	2004/04/27 16:26:44	1136
+++ trunk/OOPSE/libmdtools/SimState.cpp	2004/08/23 15:11:36	1452
@@ -56,8 +56,7 @@ void SimState::createArrays (int the_nElements) {
   Amat = new double[nElements*9];
   mu   = new double[nElements];
   ul   = new double[nElements*3];
-  rc = new double[nElements*3];
-  massRatio = new double[nElements];
+  quat = new double[nElements*4];
   
   // init directional values to zero
   
@@ -86,6 +85,12 @@ void SimState::createArrays (int the_nElements) {
     ul[index3+0] = 1.0;
     ul[index3+1] = 0.0;
     ul[index3+2] = 0.0;
+
+    quat[i*4] = 1.0;
+    quat[i*4+1] = 0.0;
+    quat[i*4+2] = 0.0;
+    quat[i*4+3] = 0.0;
+    
   }
 
   arraysAllocated = true;
@@ -100,8 +105,6 @@ void SimState::destroyArrays( void ){
   if(Amat != NULL) delete[] Amat;
   if(mu   != NULL) delete[] mu;
   if(ul   != NULL) delete[] ul;  
-  if(rc != NULL) delete[] rc;
-  if(massRatio != NULL) delete[] massRatio;
 
   pos  = NULL;
   vel  = NULL;
@@ -110,9 +113,9 @@ void SimState::destroyArrays( void ){
   Amat = NULL;
   mu   = NULL;
   ul   = NULL;
-  rc = NULL;
-  massRatio = NULL;
+  quat = NULL;
 
+
   arraysAllocated = false;
   nElements = 0;
 }
@@ -124,9 +127,8 @@ void SimState::getAtomPointers( int index,
 				double** the_trq,
 				double** the_Amat,
 				double** the_mu, 
-				double** the_ul, 
-				double** the_rc,
-				double** the_massRatio){
+				double** the_ul,
+				double** the_quat){
   int index3, index9;
 
   if( arraysAllocated ){
@@ -141,8 +143,7 @@ void SimState::getAtomPointers( int index,
     *the_Amat = &(Amat[index9]);
     *the_mu   = &(mu[index]); 
     *the_ul   = &(ul[index3]);
-    *the_rc = &(rc[index3]);
-    *the_massRatio = &(massRatio[index]);
+    *the_quat = &(quat[index*4]);
   }
   else{