--- trunk/src/brains/ForceManager.cpp	2013/06/17 18:28:30	1880
+++ trunk/src/brains/ForceManager.cpp	2013/07/29 17:55:17	1915
@@ -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"
@@ -695,7 +698,7 @@ namespace OpenMD {
     RealType vij;
     Vector3d fij, fg, f1;
     tuple3<RealType, RealType, RealType> cuts;
-    RealType rCutSq;
+    RealType rCut, rCutSq, rListSq;
     bool in_switching_region;
     RealType sw, dswdr, swderiv;
     vector<int> atomListColumn, atomListRow;
@@ -713,7 +716,8 @@ namespace OpenMD {
     vector<int>::iterator ia, jb;
 
     int loopStart, loopEnd;
-
+    
+    idat.rcut = &rCut;
     idat.vdwMult = &vdwMult;
     idat.electroMult = &electroMult;
     idat.pot = &workPot;
@@ -746,26 +750,26 @@ namespace OpenMD {
         if (update_nlist) {
           if (!usePeriodicBoundaryConditions_)
             Mat3x3d bbox = thermo->getBoundingBox();
-          neighborList = fDecomp_->buildNeighborList();
+          fDecomp_->buildNeighborList(neighborList_);
         }
       }
 
-      for (vector<pair<int, int> >::iterator it = neighborList.begin(); 
-             it != neighborList.end(); ++it) {
+      for (vector<pair<int, int> >::iterator it = neighborList_.begin(); 
+             it != neighborList_.end(); ++it) {
                 
         cg1 = (*it).first;
         cg2 = (*it).second;
         
-        cuts = fDecomp_->getGroupCutoffs(cg1, cg2);
+        fDecomp_->getGroupCutoffs(cg1, cg2, rCut, rCutSq, rListSq);
 
         d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
 
-        curSnapshot->wrapVector(d_grp);        
-        rgrpsq = d_grp.lengthSquare();
-        rCutSq = cuts.second;
+        // already wrapped in the getIntergroupVector call:
+        // curSnapshot->wrapVector(d_grp);        
+        rgrpsq = d_grp.lengthSquare();
 
         if (rgrpsq < rCutSq) {
-          idat.rcut = &cuts.first;
+
           if (iLoop == PAIR_LOOP) {
             vij = 0.0;
             fij.zero();
@@ -921,6 +925,9 @@ namespace OpenMD {
     
     // collects pairwise information
     fDecomp_->collectData();
+    if (cutoffMethod_ == EWALD_FULL) {
+      interactionMan_->doReciprocalSpaceSum();
+    }
         
     if (info_->requiresSelfCorrection()) {
       for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {