--- branches/development/src/brains/Thermo.cpp	2012/07/03 18:32:27	1764
+++ branches/development/src/brains/Thermo.cpp	2013/02/20 15:39:39	1850
@@ -35,7 +35,7 @@
  *                                                                      
  * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
  * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
- * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
  * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
  * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
@@ -54,8 +54,10 @@
 #include "types/FixedChargeAdapter.hpp"
 #include "types/FluctuatingChargeAdapter.hpp"
 #include "types/MultipoleAdapter.hpp"
+#ifdef HAVE_QHULL
 #include "math/ConvexHull.hpp"
 #include "math/AlphaHull.hpp"
+#endif
 
 using namespace std;
 namespace OpenMD {
@@ -322,7 +324,6 @@ namespace OpenMD {
       Molecule* mol;
       Atom* atom;
       RealType charge;
-      RealType moment(0.0);
       Vector3d ri(0.0);
       Vector3d dipoleVector(0.0);
       Vector3d nPos(0.0);
@@ -370,12 +371,8 @@ namespace OpenMD {
             pCount++;
           }
           
-          MultipoleAdapter ma = MultipoleAdapter(atom->getAtomType());
-          if (ma.isDipole() ) {
-            Vector3d u_i = atom->getElectroFrame().getColumn(2);
-            moment = ma.getDipoleMoment();
-            moment *= debyeToCm;
-            dipoleVector += u_i * moment;
+          if (atom->isDipole()) {
+            dipoleVector += atom->getDipole() * debyeToCm;
           }
         }
       }
@@ -442,7 +439,6 @@ namespace OpenMD {
     RealType kinetic;
     RealType potential;
     RealType eatom;
-    RealType AvgE_a_ = 0;
     // Convective portion of the heat flux
     Vector3d heatFluxJc = V3Zero;
 
@@ -830,9 +826,9 @@ namespace OpenMD {
           data[0] = pos1.x();
           data[1] = pos1.y();
           data[2] = pos1.z();          
-          MPI_Bcast(data, 3, MPI_REALTYPE, proc1, MPI_COMM_WORLD);
+          MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc1);
         } else {
-          MPI_Bcast(data, 3, MPI_REALTYPE, proc1, MPI_COMM_WORLD);
+          MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc1);
           pos1 = Vector3d(data);
         }
 
@@ -841,10 +837,10 @@ namespace OpenMD {
           pos2 = sd2->getPos();
           data[0] = pos2.x();
           data[1] = pos2.y();
-          data[2] = pos2.z();          
-          MPI_Bcast(data, 3, MPI_REALTYPE, proc2, MPI_COMM_WORLD);
+          data[2] = pos2.z();  
+          MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc2);
         } else {
-          MPI_Bcast(data, 3, MPI_REALTYPE, proc2, MPI_COMM_WORLD);
+          MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc2);
           pos2 = Vector3d(data);
         }
 #else
@@ -864,9 +860,9 @@ namespace OpenMD {
 
   RealType Thermo::getHullVolume(){
     Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot();
-    
-    if (!snap->hasHullVolume) {
 
+#ifdef HAVE_QHULL    
+    if (!snap->hasHullVolume) {
       Hull* surfaceMesh_;
 
       Globals* simParams = info_->getSimParams();
@@ -902,5 +898,8 @@ namespace OpenMD {
       snap->setHullVolume(surfaceMesh_->getVolume());
     }
     return snap->getHullVolume();
-  }  
+#else
+    return 0.0;
+#endif
+  }
 }