--- trunk/src/brains/ForceManager.cpp	2013/07/01 21:09:37	1895
+++ trunk/src/brains/ForceManager.cpp	2013/08/07 15:24:16	1925
@@ -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"
@@ -662,6 +665,7 @@ namespace OpenMD {
     Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
     DataStorage* config = &(curSnapshot->atomData);
     DataStorage* cgConfig = &(curSnapshot->cgData);
+
 
     //calculate the center of mass of cutoff group
 
@@ -695,7 +699,7 @@ 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;
@@ -706,6 +710,7 @@ 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);
@@ -714,6 +719,7 @@ namespace OpenMD {
 
     int loopStart, loopEnd;
     
+    idat.rcut = &rCut;
     idat.vdwMult = &vdwMult;
     idat.electroMult = &electroMult;
     idat.pot = &workPot;
@@ -756,17 +762,15 @@ namespace OpenMD {
         cg1 = (*it).first;
         cg2 = (*it).second;
         
-        cuts = fDecomp_->getGroupCutoffs(cg1, cg2);
+        fDecomp_->getGroupCutoffs(cg1, cg2, rCut, rCutSq, rListSq);
 
         d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
 
         // already wrapped in the getIntergroupVector call:
         // curSnapshot->wrapVector(d_grp);        
         rgrpsq = d_grp.lengthSquare();
-        rCutSq = cuts.second;
 
         if (rgrpsq < rCutSq) {
-          idat.rcut = &cuts.first;
           if (iLoop == PAIR_LOOP) {
             vij = 0.0;
             fij.zero();
@@ -823,7 +827,7 @@ namespace OpenMD {
                
                 r = sqrt( *(idat.r2) );
                 idat.rij = &r;
-               
+
                 if (iLoop == PREPAIR_LOOP) {
                   interactionMan_->doPrePair(idat);
                 } else {
@@ -922,6 +926,11 @@ 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 +952,6 @@ namespace OpenMD {
 
   }
 
-  
   void ForceManager::postCalculation() {
 
     vector<Perturbation*>::iterator pi;