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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 2031 by jmichalk, Fri Oct 31 18:40:40 2014 UTC vs.
Revision 2033 by gezelter, Sat Nov 1 14:12:16 2014 UTC

# Line 394 | Line 394 | namespace OpenMD {
394      switcher_->setSwitch(rSwitch_, rCut_);
395    }
396  
397 –
398 –
399 –  
397    void ForceManager::initialize() {
398  
399      if (!info_->isTopologyDone()) {
# Line 741 | Line 738 | namespace OpenMD {
738      idat.f1 = &f1;
739      idat.sw = &sw;
740      idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
741 <    idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE || cutoffMethod_ == TAYLOR_SHIFTED) ? true : false;
741 >    idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE ||
742 >                         cutoffMethod_ == TAYLOR_SHIFTED) ? true : false;
743      idat.doParticlePot = doParticlePot_;
744      idat.doElectricField = doElectricField_;
745      idat.doSitePotential = doSitePotential_;
# Line 765 | Line 763 | namespace OpenMD {
763        }
764  
765        for (vector<pair<int, int> >::iterator it = neighborList_.begin();
766 <             it != neighborList_.end(); ++it) {
766 >           it != neighborList_.end(); ++it) {
767                  
768          cg1 = (*it).first;
769          cg2 = (*it).second;
# Line 843 | Line 841 | namespace OpenMD {
841                  } else {
842                    interactionMan_->doPair(idat);
843                    fDecomp_->unpackInteractionData(idat, atom1, atom2);
846 –                  /*
847 –                  if(atom1 == 971){
848 –                    cerr << "972: " << *(idat.dVdFQ1) << "\n";
849 –                  }
850 –                  if(atom2 == 971){
851 –                    cerr << "972: " << *(idat.dVdFQ2) << "\n";
852 –                  }
853 –                  if(atom1 == 766){
854 –                    cerr << "767: " << *(idat.dVdFQ1) << "\n";
855 –                  }
856 –                  if(atom2 == 766){
857 –                    cerr << "767: " << *(idat.dVdFQ2) << "\n";
858 –                  }
859 –                  */
844                    vij += vpair;
845                    fij += f1;
846                    stressTensor -= outProduct( *(idat.d), f1);
# Line 959 | Line 943 | namespace OpenMD {
943      if (info_->requiresSelfCorrection()) {
944        for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
945          fDecomp_->fillSelfData(sdat, atom1);
962 –        /*      
963 –        if(atom1 == 971 || atom1 == 766 || atom1 == 898){
964 –          cout << "atom id: " << atom1 << "\tsdat.dVdFQ: " << *(sdat.dVdFQ) << "\n";
965 –        }
966 –        */
946          interactionMan_->doSelfCorrection(sdat);
968 –        /*
969 –        if(atom1 == 971 || atom1 == 766 || atom1 == 898){
970 –          cout << "\tsdat.dVdFQ: " << *(sdat.dVdFQ) << "\n";
971 –        }
972 –        */
947        }
948      }
949  
# Line 982 | Line 956 | namespace OpenMD {
956      curSnapshot->setLongRangePotential(longRangePotential);
957      
958      curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) +
959 <                                         *(fDecomp_->getExcludedPotential()));
959 >                                       *(fDecomp_->getExcludedPotential()));
960  
961    }
962  
# Line 1018 | Line 992 | namespace OpenMD {
992      
993      if (info_->getSimParams()->getUseLongRangeCorrections()) {
994        /*
995 <      RealType vol = curSnapshot->getVolume();
996 <      RealType Elrc(0.0);
997 <      RealType Wlrc(0.0);
995 >        RealType vol = curSnapshot->getVolume();
996 >        RealType Elrc(0.0);
997 >        RealType Wlrc(0.0);
998  
999 <      set<AtomType*>::iterator i;
1000 <      set<AtomType*>::iterator j;
999 >        set<AtomType*>::iterator i;
1000 >        set<AtomType*>::iterator j;
1001      
1002 <      RealType n_i, n_j;
1003 <      RealType rho_i, rho_j;
1004 <      pair<RealType, RealType> LRI;
1002 >        RealType n_i, n_j;
1003 >        RealType rho_i, rho_j;
1004 >        pair<RealType, RealType> LRI;
1005        
1006 <      for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
1006 >        for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
1007          n_i = RealType(info_->getGlobalCountOfType(*i));
1008          rho_i = n_i /  vol;
1009          for (j = atomTypes_.begin(); j != atomTypes_.end(); ++j) {
1010 <          n_j = RealType(info_->getGlobalCountOfType(*j));
1011 <          rho_j = n_j / vol;
1010 >        n_j = RealType(info_->getGlobalCountOfType(*j));
1011 >        rho_j = n_j / vol;
1012            
1013 <          LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) );
1013 >        LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) );
1014  
1015 <          Elrc += n_i   * rho_j * LRI.first;
1016 <          Wlrc -= rho_i * rho_j * LRI.second;
1015 >        Elrc += n_i   * rho_j * LRI.first;
1016 >        Wlrc -= rho_i * rho_j * LRI.second;
1017          }
1018 <      }
1019 <      Elrc *= 2.0 * NumericConstant::PI;
1020 <      Wlrc *= 2.0 * NumericConstant::PI;
1018 >        }
1019 >        Elrc *= 2.0 * NumericConstant::PI;
1020 >        Wlrc *= 2.0 * NumericConstant::PI;
1021  
1022 <      RealType lrp = curSnapshot->getLongRangePotential();
1023 <      curSnapshot->setLongRangePotential(lrp + Elrc);
1024 <      stressTensor += Wlrc * SquareMatrix3<RealType>::identity();
1025 <      curSnapshot->setStressTensor(stressTensor);
1022 >        RealType lrp = curSnapshot->getLongRangePotential();
1023 >        curSnapshot->setLongRangePotential(lrp + Elrc);
1024 >        stressTensor += Wlrc * SquareMatrix3<RealType>::identity();
1025 >        curSnapshot->setStressTensor(stressTensor);
1026        */
1027      
1028      }

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