--- trunk/src/flucq/FluctuatingChargePropagator.cpp 2013/07/31 19:30:46 1920 +++ trunk/src/flucq/FluctuatingChargePropagator.cpp 2014/02/26 14:14:50 1969 @@ -63,7 +63,6 @@ namespace OpenMD { } FluctuatingChargePropagator::~FluctuatingChargePropagator() { - if (fqConstraints_ != NULL) delete fqConstraints_; } void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) { @@ -93,8 +92,9 @@ namespace OpenMD { mol = info_->nextMolecule(i)) { for (atom = mol->beginFluctuatingCharge(j); atom != NULL; atom = mol->nextFluctuatingCharge(j)) { - atom->setFlucQPos(0.0); - atom->setFlucQVel(0.0); + cerr << " starts with = " << atom->getFlucQPos() << "\n"; + //atom->setFlucQPos(0.0); + //atom->setFlucQVel(0.0); } } @@ -112,6 +112,7 @@ namespace OpenMD { DumpStatusFunction dsf(info_); // we want a dump file written // every iteration minim->minimize(problem, endCriteria); + cerr << "back from minim\n"; initialized_ = true; }