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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1896 by gezelter, Tue Jul 2 20:02:31 2013 UTC vs.
Revision 1924 by gezelter, Mon Aug 5 21:46:11 2013 UTC

# Line 99 | Line 99 | namespace OpenMD {
99     *      Use the maximum suggested value that was found.
100     *
101     * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE, TAYLOR_SHIFTED,
102 <   *                        or SHIFTED_POTENTIAL)
102 >   *                        SHIFTED_POTENTIAL, or EWALD_FULL)
103     *      If cutoffMethod was explicitly set, use that choice.
104     *      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
105     *
# Line 172 | Line 172 | namespace OpenMD {
172      stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;    
173      stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
174      stringToCutoffMethod["TAYLOR_SHIFTED"] = TAYLOR_SHIFTED;
175 +    stringToCutoffMethod["EWALD_FULL"] = EWALD_FULL;
176    
177      if (simParams_->haveCutoffMethod()) {
178        string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
# Line 182 | Line 183 | namespace OpenMD {
183                  "ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
184                  "\tShould be one of: "
185                  "HARD, SWITCHED, SHIFTED_POTENTIAL, TAYLOR_SHIFTED,\n"
186 <                "\tor SHIFTED_FORCE\n",
186 >                "\tSHIFTED_FORCE, or EWALD_FULL\n",
187                  cutMeth.c_str());
188          painCave.isFatal = 1;
189          painCave.severity = OPENMD_ERROR;
# Line 228 | Line 229 | namespace OpenMD {
229              cutoffMethod_ = SHIFTED_FORCE;
230            } else if (myMethod == "TAYLOR_SHIFTED") {
231              cutoffMethod_ = TAYLOR_SHIFTED;
232 +          } else if (myMethod == "EWALD_FULL") {
233 +            cutoffMethod_ = EWALD_FULL;
234            }
235          
236            if (simParams_->haveSwitchingRadius())
237              rSwitch_ = simParams_->getSwitchingRadius();
238  
239            if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE" ||
240 <              myMethod == "TAYLOR_SHIFTED") {
240 >              myMethod == "TAYLOR_SHIFTED" || myMethod == "EWALD_FULL") {
241              if (simParams_->haveSwitchingRadius()){
242                sprintf(painCave.errMsg,
243                        "ForceManager::setupCutoffs : DEPRECATED ERROR MESSAGE\n"
# Line 662 | Line 665 | namespace OpenMD {
665      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
666      DataStorage* config = &(curSnapshot->atomData);
667      DataStorage* cgConfig = &(curSnapshot->cgData);
668 +
669  
670      //calculate the center of mass of cutoff group
671  
# Line 706 | Line 710 | namespace OpenMD {
710      RealType dVdFQ1(0.0);
711      RealType dVdFQ2(0.0);
712      potVec longRangePotential(0.0);
713 +    potVec reciprocalPotential(0.0);
714      potVec workPot(0.0);
715      potVec exPot(0.0);
716      Vector3d eField1(0.0);
# Line 766 | Line 771 | namespace OpenMD {
771          rgrpsq = d_grp.lengthSquare();
772  
773          if (rgrpsq < rCutSq) {
769 –
774            if (iLoop == PAIR_LOOP) {
775              vij = 0.0;
776              fij.zero();
# Line 823 | Line 827 | namespace OpenMD {
827                
828                  r = sqrt( *(idat.r2) );
829                  idat.rij = &r;
830 <              
830 >
831                  if (iLoop == PREPAIR_LOOP) {
832                    interactionMan_->doPrePair(idat);
833                  } else {
# Line 922 | Line 926 | namespace OpenMD {
926      
927      // collects pairwise information
928      fDecomp_->collectData();
929 +    if (cutoffMethod_ == EWALD_FULL) {
930 +      interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
931 +    }
932          
933      if (info_->requiresSelfCorrection()) {
934        for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
# Line 934 | Line 941 | namespace OpenMD {
941      fDecomp_->collectSelfData();
942  
943      longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
944 <      *(fDecomp_->getPairwisePotential());
944 >      *(fDecomp_->getPairwisePotential()) + reciprocalPotential;
945  
946      curSnapshot->setLongRangePotential(longRangePotential);
947      
# Line 943 | Line 950 | namespace OpenMD {
950  
951    }
952  
946 –  
953    void ForceManager::postCalculation() {
954  
955      vector<Perturbation*>::iterator pi;

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