--- branches/development/src/parallel/ForceDecomposition.cpp	2012/05/24 20:59:54	1723
+++ trunk/src/parallel/ForceDecomposition.cpp	2014/02/28 13:25:13	1971
@@ -35,25 +35,30 @@
  *                                                                      
  * [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 {
 
   ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan), needVelocities_(false) {
+
     sman_ = info_->getSnapshotManager();
     storageLayout_ = sman_->getStorageLayout();
     ff_ = info_->getForceField();
     userChoseCutoff_ = false;
 
+    usePeriodicBoundaryConditions_ = info->getSimParams()->getUsePeriodicBoundaryConditions();
+
     Globals* simParams_ = info_->getSimParams();    
     if (simParams_->havePrintHeatFlux()) {
       if (simParams_->getPrintHeatFlux()) {
@@ -95,14 +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]);
     }
@@ -126,6 +137,14 @@ namespace OpenMD {
     if (storageLayout_ & DataStorage::dslParticlePot) {
       sdat.particlePot = &(snap_->atomData.particlePot[atom1]);
     }
+    
+    if (storageLayout_ & DataStorage::dslFlucQPosition) {
+      sdat.flucQ = &(snap_->atomData.flucQPos[atom1]);
+    }
+    
+    if (storageLayout_ & DataStorage::dslFlucQForce) {
+      sdat.flucQfrc = &(snap_->atomData.flucQFrc[atom1]);
+    }
   }
 
   bool ForceDecomposition::checkNeighborList() {
@@ -149,7 +168,8 @@ namespace OpenMD {
     }
 
 #ifdef IS_MPI
-    MPI::COMM_WORLD.Allreduce(&dispmax, &dispmax, 1, MPI::REALTYPE, MPI::MAX);
+    MPI_Allreduce(MPI_IN_PLACE, &dispmax, 1, MPI_REALTYPE, MPI_MAX, 
+                  MPI_COMM_WORLD);
 #endif
 
     // a conservative test of list skin crossings
@@ -163,10 +183,12 @@ namespace OpenMD {
   }
 
   void ForceDecomposition::addToHeatFlux(Vector3d hf) {
-    snap_->frameData.conductiveHeatFlux += hf;
+    Vector3d chf = snap_->getConductiveHeatFlux();
+    chf += hf;
+    snap_->setConductiveHeatFlux(chf);
   }
   void ForceDecomposition::setHeatFlux(Vector3d hf) {
-    snap_->frameData.conductiveHeatFlux = hf;
+    snap_->setConductiveHeatFlux(hf);
   }
 
 }