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root/OpenMD/trunk/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 1983 by gezelter, Tue Apr 15 20:36:19 2014 UTC vs.
Revision 2022 by gezelter, Fri Sep 26 22:22:28 2014 UTC

# Line 78 | Line 78 | namespace OpenMD {
78      nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nInversions_(0),
79      nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0),
80      nConstraints_(0), nFluctuatingCharges_(0), sman_(NULL),
81 <    topologyDone_(false), calcBoxDipole_(false), useAtomicVirial_(true),
82 <    hasNGlobalConstraints_(false) {    
81 >    topologyDone_(false), calcBoxDipole_(false), calcBoxQuadrupole_(false),
82 >    useAtomicVirial_(true), hasNGlobalConstraints_(false) {    
83      
84      MoleculeStamp* molStamp;
85      int nMolWithSameStamp;
# Line 751 | Line 751 | namespace OpenMD {
751  
752      int nproc;
753      MPI_Comm_size( MPI_COMM_WORLD, &nproc);
754 –    // int nproc = MPI::COMM_WORLD.Get_size();
754  
755      // we need arrays to hold the counts and displacement vectors for
756      // all processors
# Line 761 | Line 760 | namespace OpenMD {
760      // fill the counts array
761      MPI_Allgather(&count_local, 1, MPI_INT, &counts[0],
762                    1, MPI_INT, MPI_COMM_WORLD);
764 –    // MPI::COMM_WORLD.Allgather(&count_local, 1, MPI::INT, &counts[0],
765 –    //                           1, MPI::INT);
763    
764      // use the processor counts to compute the displacement array
765      disps[0] = 0;    
# Line 779 | Line 776 | namespace OpenMD {
776      MPI_Allgatherv(&foundTypes[0], count_local, MPI_INT,
777                     &ftGlobal[0], &counts[0], &disps[0],
778                     MPI_INT, MPI_COMM_WORLD);
782 –    // MPI::COMM_WORLD.Allgatherv(&foundTypes[0], count_local, MPI::INT,
783 –    //                            &ftGlobal[0], &counts[0], &disps[0],
784 –    //                            MPI::INT);
779  
780      vector<int>::iterator j;
781  
# Line 827 | Line 821 | namespace OpenMD {
821      if ( simParams_->haveAccumulateBoxDipole() )
822        if ( simParams_->getAccumulateBoxDipole() ) {
823          calcBoxDipole_ = true;      
824 +      }
825 +    // we only call setAccumulateBoxQuadrupole if the accumulateBoxQuadrupole
826 +    // parameter is true
827 +    calcBoxQuadrupole_ = false;
828 +    if ( simParams_->haveAccumulateBoxQuadrupole() )
829 +      if ( simParams_->getAccumulateBoxQuadrupole() ) {
830 +        calcBoxQuadrupole_ = true;      
831        }
832      
833      set<AtomType*>::iterator i;

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