--- trunk/src/brains/ForceManager.cpp	2013/07/02 20:02:31	1896
+++ trunk/src/brains/ForceManager.cpp	2014/04/17 19:07:31	1987
@@ -99,7 +99,7 @@ namespace OpenMD {
    *      Use the maximum suggested value that was found.
    *
    * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE, TAYLOR_SHIFTED, 
-   *                        or SHIFTED_POTENTIAL)
+   *                        SHIFTED_POTENTIAL, or EWALD_FULL)
    *      If cutoffMethod was explicitly set, use that choice.
    *      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
    *
@@ -172,6 +172,7 @@ namespace OpenMD {
     stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;    
     stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
     stringToCutoffMethod["TAYLOR_SHIFTED"] = TAYLOR_SHIFTED;
+    stringToCutoffMethod["EWALD_FULL"] = EWALD_FULL;
   
     if (simParams_->haveCutoffMethod()) {
       string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
@@ -182,7 +183,7 @@ namespace OpenMD {
                 "ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
                 "\tShould be one of: "
                 "HARD, SWITCHED, SHIFTED_POTENTIAL, TAYLOR_SHIFTED,\n"
-                "\tor SHIFTED_FORCE\n",
+                "\tSHIFTED_FORCE, or EWALD_FULL\n",
                 cutMeth.c_str());
         painCave.isFatal = 1;
         painCave.severity = OPENMD_ERROR;
@@ -228,13 +229,15 @@ namespace OpenMD {
             cutoffMethod_ = SHIFTED_FORCE;
           } else if (myMethod == "TAYLOR_SHIFTED") {
             cutoffMethod_ = TAYLOR_SHIFTED;
+          } else if (myMethod == "EWALD_FULL") {
+            cutoffMethod_ = EWALD_FULL;
           }
         
           if (simParams_->haveSwitchingRadius()) 
             rSwitch_ = simParams_->getSwitchingRadius();
 
           if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE" ||
-              myMethod == "TAYLOR_SHIFTED") {
+              myMethod == "TAYLOR_SHIFTED" || myMethod == "EWALD_FULL") {
             if (simParams_->haveSwitchingRadius()){
               sprintf(painCave.errMsg,
                       "ForceManager::setupCutoffs : DEPRECATED ERROR MESSAGE\n"
@@ -634,14 +637,15 @@ namespace OpenMD {
     // Collect from all nodes.  This should eventually be moved into a
     // SystemDecomposition, but this is a better place than in
     // Thermo to do the collection.
-    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bondPotential, 1, MPI::REALTYPE, 
-                              MPI::SUM);
-    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bendPotential, 1, MPI::REALTYPE, 
-                              MPI::SUM);
-    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &torsionPotential, 1, 
-                              MPI::REALTYPE, MPI::SUM);
-    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &inversionPotential, 1, 
-                              MPI::REALTYPE, MPI::SUM);
+
+    MPI_Allreduce(MPI_IN_PLACE, &bondPotential, 1, MPI_REALTYPE, 
+                  MPI_SUM, MPI_COMM_WORLD);
+    MPI_Allreduce(MPI_IN_PLACE, &bendPotential, 1, MPI_REALTYPE, 
+                  MPI_SUM, MPI_COMM_WORLD);
+    MPI_Allreduce(MPI_IN_PLACE, &torsionPotential, 1, 
+                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
+    MPI_Allreduce(MPI_IN_PLACE, &inversionPotential, 1, 
+                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
 #endif
 
     Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
@@ -663,6 +667,7 @@ namespace OpenMD {
     DataStorage* config = &(curSnapshot->atomData);
     DataStorage* cgConfig = &(curSnapshot->cgData);
 
+
     //calculate the center of mass of cutoff group
 
     SimInfo::MoleculeIterator mi;
@@ -706,6 +711,7 @@ namespace OpenMD {
     RealType dVdFQ1(0.0);
     RealType dVdFQ2(0.0);
     potVec longRangePotential(0.0);
+    RealType reciprocalPotential(0.0);
     potVec workPot(0.0);
     potVec exPot(0.0);
     Vector3d eField1(0.0);
@@ -766,7 +772,6 @@ namespace OpenMD {
         rgrpsq = d_grp.lengthSquare();
 
         if (rgrpsq < rCutSq) {
-
           if (iLoop == PAIR_LOOP) {
             vij = 0.0;
             fij.zero();
@@ -823,7 +828,7 @@ namespace OpenMD {
                
                 r = sqrt( *(idat.r2) );
                 idat.rij = &r;
-               
+
                 if (iLoop == PREPAIR_LOOP) {
                   interactionMan_->doPrePair(idat);
                 } else {
@@ -922,6 +927,11 @@ namespace OpenMD {
     
     // collects pairwise information
     fDecomp_->collectData();
+    if (cutoffMethod_ == EWALD_FULL) {
+      interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
+
+      curSnapshot->setReciprocalPotential(reciprocalPotential);
+    }
         
     if (info_->requiresSelfCorrection()) {
       for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) { 
@@ -943,7 +953,6 @@ namespace OpenMD {
 
   }
 
-  
   void ForceManager::postCalculation() {
 
     vector<Perturbation*>::iterator pi;
@@ -969,8 +978,8 @@ namespace OpenMD {
     }
     
 #ifdef IS_MPI
-    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9, 
-                              MPI::REALTYPE, MPI::SUM);
+    MPI_Allreduce(MPI_IN_PLACE, stressTensor.getArrayPointer(), 9, 
+                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
 #endif
     curSnapshot->setStressTensor(stressTensor);