--- branches/development/src/flucq/FluctuatingChargePropagator.cpp 2012/06/21 19:26:46 1760 +++ branches/development/src/flucq/FluctuatingChargePropagator.cpp 2012/07/07 03:59:27 1768 @@ -48,8 +48,6 @@ #include "optimization/StatusFunction.hpp" #include "optimization/OptimizationFactory.hpp" - - #ifdef IS_MPI #include #endif @@ -62,7 +60,6 @@ namespace OpenMD { Globals* simParams = info_->getSimParams(); fqParams_ = simParams->getFluctuatingChargeParameters(); - } void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) { @@ -93,8 +90,6 @@ namespace OpenMD { atom->setFlucQVel(0.0); } } - - std::cerr << "doing a minimization\n"; fqConstraints_ = new FluctuatingChargeConstraints(info_); FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_); @@ -106,20 +101,10 @@ namespace OpenMD { DumpStatusFunction dsf(info_); // we want a dump file written every iteration minim->minimize(problem, endCriteria); - cerr << "Finished minimization\n"; - for (mol = info_->beginMolecule(i); mol != NULL; - mol = info_->nextMolecule(i)) { - for (atom = mol->beginFluctuatingCharge(j); atom != NULL; - atom = mol->nextFluctuatingCharge(j)) { - cerr << atom->getType() << "\tQ Pos: " << atom->getFlucQPos() << "\n"; - } - } } - void FluctuatingChargePropagator::applyConstraints() { if (!hasFlucQ_) return; - fqConstraints_->applyConstraints(); } }