--- branches/development/src/primitives/Atom.cpp 2010/07/09 23:08:25 1465 +++ branches/development/src/primitives/Atom.cpp 2012/05/22 21:55:31 1715 @@ -36,15 +36,25 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ +#include #include "primitives/Atom.hpp" +#include "types/FluctuatingChargeAdapter.hpp" + namespace OpenMD { Atom::Atom(AtomType* at) : StuntDouble(otAtom, &Snapshot::atomData), atomType_(at) { mass_ = at->getMass(); + if (at->isFluctuatingCharge()) { + FluctuatingChargeAdapter fca = FluctuatingChargeAdapter(at); + chargeMass_ = fca.getChargeMass(); + } else { + chargeMass_ = INFINITY; + } } Mat3x3d Atom::getI() {