--- trunk/src/brains/ForceManager.cpp 2014/09/22 19:18:35 2020 +++ trunk/src/brains/ForceManager.cpp 2014/10/31 18:40:40 2031 @@ -843,6 +843,20 @@ namespace OpenMD { } else { interactionMan_->doPair(idat); fDecomp_->unpackInteractionData(idat, atom1, atom2); + /* + if(atom1 == 971){ + cerr << "972: " << *(idat.dVdFQ1) << "\n"; + } + if(atom2 == 971){ + cerr << "972: " << *(idat.dVdFQ2) << "\n"; + } + if(atom1 == 766){ + cerr << "767: " << *(idat.dVdFQ1) << "\n"; + } + if(atom2 == 766){ + cerr << "767: " << *(idat.dVdFQ2) << "\n"; + } + */ vij += vpair; fij += f1; stressTensor -= outProduct( *(idat.d), f1); @@ -945,7 +959,17 @@ namespace OpenMD { if (info_->requiresSelfCorrection()) { for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) { fDecomp_->fillSelfData(sdat, atom1); + /* + if(atom1 == 971 || atom1 == 766 || atom1 == 898){ + cout << "atom id: " << atom1 << "\tsdat.dVdFQ: " << *(sdat.dVdFQ) << "\n"; + } + */ interactionMan_->doSelfCorrection(sdat); + /* + if(atom1 == 971 || atom1 == 766 || atom1 == 898){ + cout << "\tsdat.dVdFQ: " << *(sdat.dVdFQ) << "\n"; + } + */ } }