--- trunk/src/brains/SimInfo.cpp	2014/04/15 20:36:19	1983
+++ trunk/src/brains/SimInfo.cpp	2014/09/26 22:22:28	2022
@@ -78,8 +78,8 @@ namespace OpenMD {
     nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nInversions_(0), 
     nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0), 
     nConstraints_(0), nFluctuatingCharges_(0), sman_(NULL), 
-    topologyDone_(false), calcBoxDipole_(false), useAtomicVirial_(true),
-    hasNGlobalConstraints_(false) {    
+    topologyDone_(false), calcBoxDipole_(false), calcBoxQuadrupole_(false),
+    useAtomicVirial_(true), hasNGlobalConstraints_(false) {    
     
     MoleculeStamp* molStamp;
     int nMolWithSameStamp;
@@ -751,7 +751,6 @@ namespace OpenMD {
 
     int nproc;
     MPI_Comm_size( MPI_COMM_WORLD, &nproc);
-    // int nproc = MPI::COMM_WORLD.Get_size();
 
     // we need arrays to hold the counts and displacement vectors for
     // all processors
@@ -761,8 +760,6 @@ namespace OpenMD {
     // fill the counts array
     MPI_Allgather(&count_local, 1, MPI_INT, &counts[0],
                   1, MPI_INT, MPI_COMM_WORLD);
-    // MPI::COMM_WORLD.Allgather(&count_local, 1, MPI::INT, &counts[0],
-    //                           1, MPI::INT);
   
     // use the processor counts to compute the displacement array
     disps[0] = 0;    
@@ -779,9 +776,6 @@ namespace OpenMD {
     MPI_Allgatherv(&foundTypes[0], count_local, MPI_INT, 
                    &ftGlobal[0], &counts[0], &disps[0], 
                    MPI_INT, MPI_COMM_WORLD);
-    // MPI::COMM_WORLD.Allgatherv(&foundTypes[0], count_local, MPI::INT, 
-    //                            &ftGlobal[0], &counts[0], &disps[0], 
-    //                            MPI::INT);
 
     vector<int>::iterator j;
 
@@ -827,6 +821,13 @@ namespace OpenMD {
     if ( simParams_->haveAccumulateBoxDipole() ) 
       if ( simParams_->getAccumulateBoxDipole() ) {
 	calcBoxDipole_ = true;       
+      }
+    // we only call setAccumulateBoxQuadrupole if the accumulateBoxQuadrupole
+    // parameter is true
+    calcBoxQuadrupole_ = false;
+    if ( simParams_->haveAccumulateBoxQuadrupole() ) 
+      if ( simParams_->getAccumulateBoxQuadrupole() ) {
+	calcBoxQuadrupole_ = true;       
       }
     
     set<AtomType*>::iterator i;