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root/OpenMD/branches/development/src/brains/Thermo.cpp
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Comparing branches/development/src/brains/Thermo.cpp (file contents):
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC vs.
Revision 1798 by gezelter, Thu Sep 13 14:10:11 2012 UTC

# Line 54 | Line 54
54   #include "types/FixedChargeAdapter.hpp"
55   #include "types/FluctuatingChargeAdapter.hpp"
56   #include "types/MultipoleAdapter.hpp"
57 + #ifdef HAVE_QHULL
58   #include "math/ConvexHull.hpp"
59   #include "math/AlphaHull.hpp"
60 + #endif
61  
62   using namespace std;
63   namespace OpenMD {
# Line 370 | Line 372 | namespace OpenMD {
372              pCount++;
373            }
374            
375 <          MultipoleAdapter ma = MultipoleAdapter(atom->getAtomType());
376 <          if (ma.isDipole() ) {
375 <            Vector3d u_i = atom->getElectroFrame().getColumn(2);
376 <            moment = ma.getDipoleMoment();
377 <            moment *= debyeToCm;
378 <            dipoleVector += u_i * moment;
375 >          if (atom->isDipole()) {
376 >            dipoleVector += atom->getDipole() * debyeToCm;
377            }
378          }
379        }
# Line 830 | Line 828 | namespace OpenMD {
828            data[0] = pos1.x();
829            data[1] = pos1.y();
830            data[2] = pos1.z();          
831 <          MPI_Bcast(data, 3, MPI_REALTYPE, proc1, MPI_COMM_WORLD);
831 >          MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc1);
832          } else {
833 <          MPI_Bcast(data, 3, MPI_REALTYPE, proc1, MPI_COMM_WORLD);
833 >          MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc1);
834            pos1 = Vector3d(data);
835          }
836  
# Line 841 | Line 839 | namespace OpenMD {
839            pos2 = sd2->getPos();
840            data[0] = pos2.x();
841            data[1] = pos2.y();
842 <          data[2] = pos2.z();          
843 <          MPI_Bcast(data, 3, MPI_REALTYPE, proc2, MPI_COMM_WORLD);
842 >          data[2] = pos2.z();  
843 >          MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc2);
844          } else {
845 <          MPI_Bcast(data, 3, MPI_REALTYPE, proc2, MPI_COMM_WORLD);
845 >          MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc2);
846            pos2 = Vector3d(data);
847          }
848   #else
# Line 864 | Line 862 | namespace OpenMD {
862  
863    RealType Thermo::getHullVolume(){
864      Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot();
867 –    
868 –    if (!snap->hasHullVolume) {
865  
866 + #ifdef HAVE_QHULL    
867 +    if (!snap->hasHullVolume) {
868        Hull* surfaceMesh_;
869  
870        Globals* simParams = info_->getSimParams();
# Line 902 | Line 900 | namespace OpenMD {
900        snap->setHullVolume(surfaceMesh_->getVolume());
901      }
902      return snap->getHullVolume();
903 <  }  
903 > #else
904 >    return 0.0;
905 > #endif
906 >  }
907   }

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