--- branches/development/src/brains/Thermo.cpp	2010/10/02 19:54:41	1503
+++ branches/development/src/brains/Thermo.cpp	2012/05/22 21:55:31	1715
@@ -36,7 +36,8 @@
  * [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).          
- * [4]  Vardeman & Gezelter, in progress (2009).                        
+ * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
  
 #include <math.h>
@@ -50,6 +51,7 @@
 #include "primitives/Molecule.hpp"
 #include "utils/simError.h"
 #include "utils/PhysicalConstants.hpp"
+#include "types/MultipoleAdapter.hpp"
 
 namespace OpenMD {
 
@@ -143,6 +145,42 @@ namespace OpenMD {
     return temperature;
   }
 
+  RealType Thermo::getElectronicTemperature() {
+    SimInfo::MoleculeIterator miter;
+    std::vector<Atom*>::iterator iiter;
+    Molecule* mol;
+    Atom* atom;    
+    RealType cvel;
+    RealType cmass;
+    RealType kinetic = 0.0;
+    RealType kinetic_global = 0.0;
+    
+    for (mol = info_->beginMolecule(miter); mol != NULL; mol = info_->nextMolecule(miter)) {
+      for (atom = mol->beginFluctuatingCharge(iiter); atom != NULL; 
+	   atom = mol->nextFluctuatingCharge(iiter)) {
+        cmass = atom->getChargeMass();
+        cvel = atom->getFlucQVel();
+        
+        kinetic += cmass * cvel * cvel;
+        
+      }
+    }
+    
+#ifdef IS_MPI
+
+    MPI_Allreduce(&kinetic, &kinetic_global, 1, MPI_REALTYPE, MPI_SUM,
+                  MPI_COMM_WORLD);
+    kinetic = kinetic_global;
+
+#endif //is_mpi
+
+    kinetic = kinetic * 0.5 / PhysicalConstants::energyConvert;
+    return ( 2.0 * kinetic) / (info_->getNFluctuatingCharges()* PhysicalConstants::kb );    
+  }
+
+
+
+
   RealType Thermo::getVolume() { 
     Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
     return curSnapshot->getVolume();
@@ -208,7 +246,7 @@ namespace OpenMD {
 
     RealType volume = this->getVolume();
     Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
-    Mat3x3d tau = curSnapshot->statData.getTau();
+    Mat3x3d tau = curSnapshot->getTau();
 
     pressureTensor =  (p_global + PhysicalConstants::energyConvert* tau)/volume;
     
@@ -363,15 +401,12 @@ namespace OpenMD {
           }
         }
         
-        if (atom->isDipole() ) {
+        MultipoleAdapter ma = MultipoleAdapter(atom->getAtomType());
+        if (ma.isDipole() ) {
           Vector3d u_i = atom->getElectroFrame().getColumn(2);
-          GenericData* data = dynamic_cast<DirectionalAtomType*>(atom->getAtomType())->getPropertyByName("Dipole");
-          if (data != NULL) {
-            moment = (dynamic_cast<DoubleGenericData*>(data))->getData();
-            
-            moment *= debyeToCm;
-            dipoleVector += u_i * moment;
-          }
+          moment = ma.getDipoleMoment();
+          moment *= debyeToCm;
+          dipoleVector += u_i * moment;
         }
       }
     }