--- trunk/src/brains/SimInfo.cpp	2014/04/15 20:36:19	1983
+++ trunk/src/brains/SimInfo.cpp	2015/03/07 21:41:51	2071
@@ -70,16 +70,17 @@ namespace OpenMD {
   
   SimInfo::SimInfo(ForceField* ff, Globals* simParams) : 
     forceField_(ff), simParams_(simParams), 
-    ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
+    nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nInversions_(0), 
+    nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0), 
+    nConstraints_(0), nFluctuatingCharges_(0),     
     nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0), 
     nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), 
     nGlobalFluctuatingCharges_(0), nGlobalBonds_(0), nGlobalBends_(0), 
     nGlobalTorsions_(0), nGlobalInversions_(0), nGlobalConstraints_(0),
-    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) {    
+    hasNGlobalConstraints_(false),
+    ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
+    sman_(NULL), topologyDone_(false), calcBoxDipole_(false), 
+    calcBoxQuadrupole_(false), useAtomicVirial_(true) {    
     
     MoleculeStamp* molStamp;
     int nMolWithSameStamp;
@@ -751,7 +752,6 @@ 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 +761,6 @@ 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 +777,6 @@ 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;
 
@@ -828,6 +823,13 @@ namespace OpenMD {
       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;
     set<AtomType*> atomTypes;