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Comparing branches/development/src/brains/ForceManager.cpp (file contents):
Revision 1618 by gezelter, Mon Sep 12 17:09:26 2011 UTC vs.
Revision 1711 by gezelter, Sat May 19 02:58:35 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 200 | Line 201 | namespace OpenMD {
201          // electrostaticSummationMethod keyword.
202          
203          if (simParams_->haveElectrostaticSummationMethod()) {
204 <          std::string myMethod = simParams_->getElectrostaticSummationMethod();
204 >          string myMethod = simParams_->getElectrostaticSummationMethod();
205            toUpper(myMethod);
206          
207            if (myMethod == "SHIFTED_POTENTIAL") {
# Line 255 | Line 256 | namespace OpenMD {
256      stringToCutoffPolicy["MAX"] = MAX;
257      stringToCutoffPolicy["TRADITIONAL"] = TRADITIONAL;    
258  
259 <    std::string cutPolicy;
259 >    string cutPolicy;
260      if (forceFieldOptions_.haveCutoffPolicy()){
261        cutPolicy = forceFieldOptions_.getCutoffPolicy();
262      }else if (simParams_->haveCutoffPolicy()) {
# Line 387 | Line 388 | namespace OpenMD {
388        setupCutoffs();
389  
390        info_->prepareTopology();      
391 +
392 +      doParticlePot_ = info_->getSimParams()->getOutputParticlePotential();
393 +      cerr << "dPP = " << doParticlePot_ << "\n";
394 +  
395      }
396  
397      ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
# Line 649 | Line 654 | namespace OpenMD {
654      idat.sw = &sw;
655      idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
656      idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false;
657 +    idat.doParticlePot = doParticlePot_;
658 +    sdat.doParticlePot = doParticlePot_;
659      
660      loopEnd = PAIR_LOOP;
661      if (info_->requiresPrepair() ) {
# Line 853 | Line 860 | namespace OpenMD {
860      MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
861                    9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
862   #endif
863 <    curSnapshot->statData.setTau(tau);
863 >    curSnapshot->setTau(tau);
864    }
865  
866   } //end namespace OpenMD

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