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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 1780 by jmarr, Mon Aug 20 18:28:22 2012 UTC vs.
Revision 1794 by gezelter, Thu Sep 6 19:44:06 2012 UTC

# Line 370 | Line 370 | namespace OpenMD {
370      }
371      switcher_->setSwitchType(sft_);
372      switcher_->setSwitch(rSwitch_, rCut_);
373 –    interactionMan_->setSwitchingRadius(rSwitch_);
373    }
374  
375  
# Line 394 | Line 393 | namespace OpenMD {
393        doParticlePot_ = info_->getSimParams()->getOutputParticlePotential();
394        doHeatFlux_ = info_->getSimParams()->getPrintHeatFlux();
395        if (doHeatFlux_) doParticlePot_ = true;
396 +
397 +      doElectricField_ = info_->getSimParams()->getOutputElectricField();
398    
399      }
400  
# Line 687 | Line 688 | namespace OpenMD {
688      potVec longRangePotential(0.0);
689      potVec workPot(0.0);
690      potVec exPot(0.0);
691 +    Vector3d eField1(0.0);
692 +    Vector3d eField2(0.0);
693      vector<int>::iterator ia, jb;
694  
695      int loopStart, loopEnd;
# Line 700 | Line 703 | namespace OpenMD {
703      idat.vpair = &vpair;
704      idat.dVdFQ1 = &dVdFQ1;
705      idat.dVdFQ2 = &dVdFQ2;
706 +    idat.eField1 = &eField1;
707 +    idat.eField2 = &eField2;  
708      idat.f1 = &f1;
709      idat.sw = &sw;
710      idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
711      idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false;
712      idat.doParticlePot = doParticlePot_;
713 +    idat.doElectricField = doElectricField_;
714      sdat.doParticlePot = doParticlePot_;
715      
716      loopEnd = PAIR_LOOP;
# Line 902 | Line 908 | namespace OpenMD {
908        *(fDecomp_->getPairwisePotential());
909  
910      curSnapshot->setLongRangePotential(longRangePotential);
911 +
912 +    // collects single-atom information
913 +    fDecomp_->collectSelfData();
914 +
915 +    longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
916 +      *(fDecomp_->getPairwisePotential());
917 +
918 +    curSnapshot->setLongRangePotential(longRangePotential);
919      
920      curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) +
921                                           *(fDecomp_->getExcludedPotential()));

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