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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 2020 by gezelter, Mon Sep 22 19:18:35 2014 UTC vs.
Revision 2047 by gezelter, Thu Dec 11 16:16:43 2014 UTC

# Line 58 | Line 58
58   #include "primitives/Inversion.hpp"
59   #include "nonbonded/NonBondedInteraction.hpp"
60   #include "perturbations/UniformField.hpp"
61 + #include "perturbations/UniformGradient.hpp"
62   #include "parallel/ForceMatrixDecomposition.hpp"
63  
64   #include <cstdio>
# Line 393 | Line 394 | namespace OpenMD {
394      switcher_->setSwitchType(sft_);
395      switcher_->setSwitch(rSwitch_, rCut_);
396    }
396 –
397 –
397  
399 –  
398    void ForceManager::initialize() {
399  
400      if (!info_->isTopologyDone()) {
# Line 452 | Line 450 | namespace OpenMD {
450        UniformField* eField = new UniformField(info_);
451        perturbations_.push_back(eField);
452      }
453 <
453 >    if (info_->getSimParams()->haveUniformGradientStrength() ||
454 >        info_->getSimParams()->haveUniformGradientDirection1() ||
455 >        info_->getSimParams()->haveUniformGradientDirection2() ) {
456 >      UniformGradient* eGrad = new UniformGradient(info_);
457 >      perturbations_.push_back(eGrad);
458 >    }
459 >    
460      usePeriodicBoundaryConditions_ = info_->getSimParams()->getUsePeriodicBoundaryConditions();
461      
462      fDecomp_->distributeInitialData();
# Line 741 | Line 745 | namespace OpenMD {
745      idat.f1 = &f1;
746      idat.sw = &sw;
747      idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
748 <    idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE || cutoffMethod_ == TAYLOR_SHIFTED) ? true : false;
748 >    idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE ||
749 >                         cutoffMethod_ == TAYLOR_SHIFTED) ? true : false;
750      idat.doParticlePot = doParticlePot_;
751      idat.doElectricField = doElectricField_;
752      idat.doSitePotential = doSitePotential_;
# Line 765 | Line 770 | namespace OpenMD {
770        }
771  
772        for (vector<pair<int, int> >::iterator it = neighborList_.begin();
773 <             it != neighborList_.end(); ++it) {
773 >           it != neighborList_.end(); ++it) {
774                  
775          cg1 = (*it).first;
776          cg2 = (*it).second;
# Line 958 | Line 963 | namespace OpenMD {
963      curSnapshot->setLongRangePotential(longRangePotential);
964      
965      curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) +
966 <                                         *(fDecomp_->getExcludedPotential()));
966 >                                       *(fDecomp_->getExcludedPotential()));
967  
968    }
969  
# Line 994 | Line 999 | namespace OpenMD {
999      
1000      if (info_->getSimParams()->getUseLongRangeCorrections()) {
1001        /*
1002 <      RealType vol = curSnapshot->getVolume();
1003 <      RealType Elrc(0.0);
1004 <      RealType Wlrc(0.0);
1002 >        RealType vol = curSnapshot->getVolume();
1003 >        RealType Elrc(0.0);
1004 >        RealType Wlrc(0.0);
1005  
1006 <      set<AtomType*>::iterator i;
1007 <      set<AtomType*>::iterator j;
1006 >        set<AtomType*>::iterator i;
1007 >        set<AtomType*>::iterator j;
1008      
1009 <      RealType n_i, n_j;
1010 <      RealType rho_i, rho_j;
1011 <      pair<RealType, RealType> LRI;
1009 >        RealType n_i, n_j;
1010 >        RealType rho_i, rho_j;
1011 >        pair<RealType, RealType> LRI;
1012        
1013 <      for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
1013 >        for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
1014          n_i = RealType(info_->getGlobalCountOfType(*i));
1015          rho_i = n_i /  vol;
1016          for (j = atomTypes_.begin(); j != atomTypes_.end(); ++j) {
1017 <          n_j = RealType(info_->getGlobalCountOfType(*j));
1018 <          rho_j = n_j / vol;
1017 >        n_j = RealType(info_->getGlobalCountOfType(*j));
1018 >        rho_j = n_j / vol;
1019            
1020 <          LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) );
1020 >        LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) );
1021  
1022 <          Elrc += n_i   * rho_j * LRI.first;
1023 <          Wlrc -= rho_i * rho_j * LRI.second;
1022 >        Elrc += n_i   * rho_j * LRI.first;
1023 >        Wlrc -= rho_i * rho_j * LRI.second;
1024          }
1025 <      }
1026 <      Elrc *= 2.0 * NumericConstant::PI;
1027 <      Wlrc *= 2.0 * NumericConstant::PI;
1025 >        }
1026 >        Elrc *= 2.0 * NumericConstant::PI;
1027 >        Wlrc *= 2.0 * NumericConstant::PI;
1028  
1029 <      RealType lrp = curSnapshot->getLongRangePotential();
1030 <      curSnapshot->setLongRangePotential(lrp + Elrc);
1031 <      stressTensor += Wlrc * SquareMatrix3<RealType>::identity();
1032 <      curSnapshot->setStressTensor(stressTensor);
1029 >        RealType lrp = curSnapshot->getLongRangePotential();
1030 >        curSnapshot->setLongRangePotential(lrp + Elrc);
1031 >        stressTensor += Wlrc * SquareMatrix3<RealType>::identity();
1032 >        curSnapshot->setStressTensor(stressTensor);
1033        */
1034      
1035      }

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