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Comparing branches/development/src/brains/ForceManager.cpp (file contents):
Revision 1780 by jmarr, Mon Aug 20 18:28:22 2012 UTC vs.
Revision 1849 by gezelter, Wed Feb 20 13:52:51 2013 UTC

# Line 44 | Line 44
44   * @file ForceManager.cpp
45   * @author tlin
46   * @date 11/09/2004
47 – * @time 10:39am
47   * @version 1.0
48   */
49  
# Line 118 | Line 117 | namespace OpenMD {
117      else
118        mdFileVersion = 0;
119    
120 +    // We need the list of simulated atom types to figure out cutoffs
121 +    // as well as long range corrections.
122 +
123 +    set<AtomType*>::iterator i;
124 +    set<AtomType*> atomTypes_;
125 +    atomTypes_ = info_->getSimulatedAtomTypes();
126 +
127      if (simParams_->haveCutoffRadius()) {
128        rCut_ = simParams_->getCutoffRadius();
129      } else {      
# Line 132 | Line 138 | namespace OpenMD {
138          rCut_ = 12.0;
139        } else {
140          RealType thisCut;
141 <        set<AtomType*>::iterator i;
136 <        set<AtomType*> atomTypes;
137 <        atomTypes = info_->getSimulatedAtomTypes();        
138 <        for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
141 >        for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
142            thisCut = interactionMan_->getSuggestedCutoffRadius((*i));
143            rCut_ = max(thisCut, rCut_);
144          }
# Line 370 | Line 373 | namespace OpenMD {
373      }
374      switcher_->setSwitchType(sft_);
375      switcher_->setSwitch(rSwitch_, rCut_);
373 –    interactionMan_->setSwitchingRadius(rSwitch_);
376    }
377  
378  
# Line 394 | Line 396 | namespace OpenMD {
396        doParticlePot_ = info_->getSimParams()->getOutputParticlePotential();
397        doHeatFlux_ = info_->getSimParams()->getPrintHeatFlux();
398        if (doHeatFlux_) doParticlePot_ = true;
399 +
400 +      doElectricField_ = info_->getSimParams()->getOutputElectricField();
401    
402      }
403  
# Line 687 | Line 691 | namespace OpenMD {
691      potVec longRangePotential(0.0);
692      potVec workPot(0.0);
693      potVec exPot(0.0);
694 +    Vector3d eField1(0.0);
695 +    Vector3d eField2(0.0);
696      vector<int>::iterator ia, jb;
697  
698      int loopStart, loopEnd;
# Line 700 | Line 706 | namespace OpenMD {
706      idat.vpair = &vpair;
707      idat.dVdFQ1 = &dVdFQ1;
708      idat.dVdFQ2 = &dVdFQ2;
709 +    idat.eField1 = &eField1;
710 +    idat.eField2 = &eField2;  
711      idat.f1 = &f1;
712      idat.sw = &sw;
713      idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
714      idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false;
715      idat.doParticlePot = doParticlePot_;
716 +    idat.doElectricField = doElectricField_;
717      sdat.doParticlePot = doParticlePot_;
718      
719      loopEnd = PAIR_LOOP;
# Line 740 | Line 749 | namespace OpenMD {
749            if (iLoop == PAIR_LOOP) {
750              vij = 0.0;
751              fij = V3Zero;
752 +            eField1 = V3Zero;
753 +            eField2 = V3Zero;
754            }
755            
756            in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
# Line 814 | Line 825 | namespace OpenMD {
825                fij += fg;
826  
827                if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
828 <                stressTensor -= outProduct( *(idat.d), fg);
829 <                if (doHeatFlux_)
830 <                  fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2));
831 <                
828 >                if (!fDecomp_->skipAtomPair(atomListRow[0],
829 >                                            atomListColumn[0],
830 >                                            cg1, cg2)) {
831 >                  stressTensor -= outProduct( *(idat.d), fg);
832 >                  if (doHeatFlux_)
833 >                    fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2));
834 >                }                
835                }
836            
837                for (ia = atomListRow.begin();
# Line 938 | Line 952 | namespace OpenMD {
952                                MPI::REALTYPE, MPI::SUM);
953   #endif
954      curSnapshot->setStressTensor(stressTensor);
955 +    
956 +    if (info_->getSimParams()->getUseLongRangeCorrections()) {
957 +      /*
958 +      RealType vol = curSnapshot->getVolume();
959 +      RealType Elrc(0.0);
960 +      RealType Wlrc(0.0);
961 +
962 +      set<AtomType*>::iterator i;
963 +      set<AtomType*>::iterator j;
964      
965 +      RealType n_i, n_j;
966 +      RealType rho_i, rho_j;
967 +      pair<RealType, RealType> LRI;
968 +      
969 +      for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
970 +        n_i = RealType(info_->getGlobalCountOfType(*i));
971 +        rho_i = n_i /  vol;
972 +        for (j = atomTypes_.begin(); j != atomTypes_.end(); ++j) {
973 +          n_j = RealType(info_->getGlobalCountOfType(*j));
974 +          rho_j = n_j / vol;
975 +          
976 +          LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) );
977 +
978 +          Elrc += n_i   * rho_j * LRI.first;
979 +          Wlrc -= rho_i * rho_j * LRI.second;
980 +        }
981 +      }
982 +      Elrc *= 2.0 * NumericConstant::PI;
983 +      Wlrc *= 2.0 * NumericConstant::PI;
984 +
985 +      RealType lrp = curSnapshot->getLongRangePotential();
986 +      curSnapshot->setLongRangePotential(lrp + Elrc);
987 +      stressTensor += Wlrc * SquareMatrix3<RealType>::identity();
988 +      curSnapshot->setStressTensor(stressTensor);
989 +      */
990 +    
991 +    }
992    }
993 < } //end namespace OpenMD
993 > }

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