--- branches/development/src/parallel/ForceDecomposition.cpp	2012/06/14 01:58:35	1755
+++ trunk/src/parallel/ForceDecomposition.cpp	2014/02/26 14:14:50	1969
@@ -35,16 +35,18 @@
  *                                                                      
  * [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).
  */
-#include "parallel/ForceDecomposition.hpp"
-#include "math/Vector3.hpp"
+
 #ifdef IS_MPI
 #include <mpi.h>
 #endif
 
+#include "parallel/ForceDecomposition.hpp"
+#include "math/Vector3.hpp"
+
 using namespace std;
 namespace OpenMD {
 
@@ -55,6 +57,8 @@ namespace OpenMD {
     ff_ = info_->getForceField();
     userChoseCutoff_ = false;
 
+    usePeriodicBoundaryConditions_ = info->getSimParams()->getUsePeriodicBoundaryConditions();
+
     Globals* simParams_ = info_->getSimParams();    
     if (simParams_->havePrintHeatFlux()) {
       if (simParams_->getPrintHeatFlux()) {
@@ -96,14 +100,20 @@ namespace OpenMD {
 
   void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) {
 
-    sdat.atype = atypesLocal[atom1];
+    //sdat.atype = atypesLocal[atom1];
+    sdat.atid = idents[atom1];
 
     sdat.pot = &embeddingPot;
+    sdat.excludedPot = &excludedSelfPot;
 
-    if (storageLayout_ & DataStorage::dslElectroFrame) {
-      sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
+    if (storageLayout_ & DataStorage::dslDipole) {
+      sdat.dipole = &(snap_->atomData.dipole[atom1]);
     }
-    
+
+    if (storageLayout_ & DataStorage::dslQuadrupole) {
+      sdat.quadrupole = &(snap_->atomData.quadrupole[atom1]);
+    }
+
     if (storageLayout_ & DataStorage::dslTorque) {
       sdat.t = &(snap_->atomData.torque[atom1]);
     }
@@ -133,7 +143,7 @@ namespace OpenMD {
     }
     
     if (storageLayout_ & DataStorage::dslFlucQForce) {
-      sdat.dVdFQ = &(snap_->atomData.flucQFrc[atom1]);
+      sdat.flucQfrc = &(snap_->atomData.flucQFrc[atom1]);
     }
   }
 
@@ -158,7 +168,7 @@ namespace OpenMD {
     }
 
 #ifdef IS_MPI
-    MPI::COMM_WORLD.Allreduce(&dispmax, &dispmax, 1, MPI::REALTYPE, MPI::MAX);
+    MPI_Allreduce(&dispmax, &dispmax, 1, MPI_REALTYPE, MPI_MAX, MPI_COMM_WORLD);
 #endif
 
     // a conservative test of list skin crossings