--- trunk/src/brains/ForceManager.cpp 2013/08/05 16:13:46 1923 +++ trunk/src/brains/ForceManager.cpp 2013/08/07 15:24:16 1925 @@ -666,6 +666,7 @@ namespace OpenMD { DataStorage* config = &(curSnapshot->atomData); DataStorage* cgConfig = &(curSnapshot->cgData); + //calculate the center of mass of cutoff group SimInfo::MoleculeIterator mi; @@ -709,7 +710,7 @@ namespace OpenMD { RealType dVdFQ1(0.0); RealType dVdFQ2(0.0); potVec longRangePotential(0.0); - potVec reciprocalPotential(0.0); + RealType reciprocalPotential(0.0); potVec workPot(0.0); potVec exPot(0.0); Vector3d eField1(0.0); @@ -770,7 +771,6 @@ namespace OpenMD { rgrpsq = d_grp.lengthSquare(); if (rgrpsq < rCutSq) { - if (iLoop == PAIR_LOOP) { vij = 0.0; fij.zero(); @@ -827,7 +827,7 @@ namespace OpenMD { r = sqrt( *(idat.r2) ); idat.rij = &r; - + if (iLoop == PREPAIR_LOOP) { interactionMan_->doPrePair(idat); } else { @@ -928,6 +928,8 @@ namespace OpenMD { fDecomp_->collectData(); if (cutoffMethod_ == EWALD_FULL) { interactionMan_->doReciprocalSpaceSum(reciprocalPotential); + + curSnapshot->setReciprocalPotential(reciprocalPotential); } if (info_->requiresSelfCorrection()) { @@ -941,7 +943,7 @@ namespace OpenMD { fDecomp_->collectSelfData(); longRangePotential = *(fDecomp_->getEmbeddingPotential()) + - *(fDecomp_->getPairwisePotential()) + reciprocalPotential; + *(fDecomp_->getPairwisePotential()); curSnapshot->setLongRangePotential(longRangePotential);