--- trunk/OOPSE/libmdtools/SimState.cpp	2003/08/20 19:42:31	707
+++ trunk/OOPSE/libmdtools/SimState.cpp	2004/08/23 15:11:36	1452
@@ -1,7 +1,7 @@
 #include <iostream>
 
-#include <cstdlib>
-#include <cstdio>
+#include <stdlib.h>
+#include <stdio.h>
 
 #include "simError.h"
 #include "SimState.hpp"
@@ -56,6 +56,7 @@ void SimState::createArrays (int the_nElements) {
   Amat = new double[nElements*9];
   mu   = new double[nElements];
   ul   = new double[nElements*3];
+  quat = new double[nElements*4];
   
   // init directional values to zero
   
@@ -84,6 +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;
@@ -106,7 +113,9 @@ void SimState::destroyArrays( void ){
   Amat = NULL;
   mu   = NULL;
   ul   = NULL;
+  quat = NULL;
 
+
   arraysAllocated = false;
   nElements = 0;
 }
@@ -118,7 +127,8 @@ void SimState::getAtomPointers( int index,
 				double** the_trq,
 				double** the_Amat,
 				double** the_mu, 
-				double** the_ul ){
+				double** the_ul,
+				double** the_quat){
   int index3, index9;
 
   if( arraysAllocated ){
@@ -133,6 +143,7 @@ void SimState::getAtomPointers( int index,
     *the_Amat = &(Amat[index9]);
     *the_mu   = &(mu[index]); 
     *the_ul   = &(ul[index3]);
+    *the_quat = &(quat[index*4]);
   }
   else{