--- trunk/src/flucq/FluctuatingChargeObjectiveFunction.cpp 2013/08/14 20:19:19 1927 +++ trunk/src/flucq/FluctuatingChargeObjectiveFunction.cpp 2013/08/19 13:12:00 1929 @@ -54,12 +54,10 @@ namespace OpenMD{ forceMan_->calcForces(); Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); - //potVec pot = curSnapshot->getLongRangePotentials(); - RealType lrPot = curSnapshot->getLongRangePotential(); + potVec pot = curSnapshot->getLongRangePotentials(); potVec exPot = curSnapshot->getExcludedPotentials(); - //return pot[ELECTROSTATIC_FAMILY] + exPot[ELECTROSTATIC_FAMILY]; - return lrPot + exPot[ELECTROSTATIC_FAMILY]; + return pot[ELECTROSTATIC_FAMILY] + exPot[ELECTROSTATIC_FAMILY]; } void FluctuatingChargeObjectiveFunction::gradient(DynamicVector& grad, const DynamicVector& x) {