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root/OpenMD/branches/development/src/brains/ForceManager.cpp
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Comparing branches/development/src/brains/ForceManager.cpp (file contents):
Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC vs.
Revision 1877 by gezelter, Thu Jun 6 15:43:35 2013 UTC

# Line 98 | Line 98 | namespace OpenMD {
98     *      simulation for suggested cutoff values (e.g. 2.5 * sigma).
99     *      Use the maximum suggested value that was found.
100     *
101 <   * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE,
101 >   * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE, TAYLOR_SHIFTED,
102     *                        or SHIFTED_POTENTIAL)
103     *      If cutoffMethod was explicitly set, use that choice.
104     *      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
# Line 171 | Line 171 | namespace OpenMD {
171      stringToCutoffMethod["SWITCHED"] = SWITCHED;
172      stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;    
173      stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
174 +    stringToCutoffMethod["TAYLOR_SHIFTED"] = TAYLOR_SHIFTED;
175    
176      if (simParams_->haveCutoffMethod()) {
177        string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
# Line 180 | Line 181 | namespace OpenMD {
181          sprintf(painCave.errMsg,
182                  "ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
183                  "\tShould be one of: "
184 <                "HARD, SWITCHED, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n",
184 >                "HARD, SWITCHED, SHIFTED_POTENTIAL, TAYLOR_SHIFTED,\n"
185 >                "\tor SHIFTED_FORCE\n",
186                  cutMeth.c_str());
187          painCave.isFatal = 1;
188          painCave.severity = OPENMD_ERROR;
# Line 224 | Line 226 | namespace OpenMD {
226              cutoffMethod_ = SHIFTED_POTENTIAL;
227            } else if (myMethod == "SHIFTED_FORCE") {
228              cutoffMethod_ = SHIFTED_FORCE;
229 +          } else if (myMethod == "TAYLOR_SHIFTED") {
230 +            cutoffMethod_ = TAYLOR_SHIFTED;
231            }
232          
233            if (simParams_->haveSwitchingRadius())
234              rSwitch_ = simParams_->getSwitchingRadius();
235  
236 <          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
236 >          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE" ||
237 >              myMethod == "TAYLOR_SHIFTED") {
238              if (simParams_->haveSwitchingRadius()){
239                sprintf(painCave.errMsg,
240                        "ForceManager::setupCutoffs : DEPRECATED ERROR MESSAGE\n"
# Line 654 | Line 659 | namespace OpenMD {
659    
660    void ForceManager::longRangeInteractions() {
661  
657 –
662      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
663      DataStorage* config = &(curSnapshot->atomData);
664      DataStorage* cgConfig = &(curSnapshot->cgData);
# Line 724 | Line 728 | namespace OpenMD {
728      idat.f1 = &f1;
729      idat.sw = &sw;
730      idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
731 <    idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false;
731 >    idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE || cutoffMethod_ == TAYLOR_SHIFTED) ? true : false;
732      idat.doParticlePot = doParticlePot_;
733      idat.doElectricField = doElectricField_;
734      sdat.doParticlePot = doParticlePot_;
# Line 764 | Line 768 | namespace OpenMD {
768            idat.rcut = &cuts.first;
769            if (iLoop == PAIR_LOOP) {
770              vij = 0.0;
771 <            fij = V3Zero;
772 <            eField1 = V3Zero;
773 <            eField2 = V3Zero;
771 >            fij.zero();
772 >            eField1.zero();
773 >            eField2.zero();
774            }
775            
776            in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
# Line 791 | Line 795 | namespace OpenMD {
795                  vpair = 0.0;
796                  workPot = 0.0;
797                  exPot = 0.0;
798 <                f1 = V3Zero;
798 >                f1.zero();
799                  dVdFQ1 = 0.0;
800                  dVdFQ2 = 0.0;
801  

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