| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
+ |
#include "utils/NumericConstant.hpp" |
| 44 |
|
#include "primitives/Atom.hpp" |
| 45 |
+ |
#include "types/FluctuatingChargeAdapter.hpp" |
| 46 |
+ |
|
| 47 |
|
namespace OpenMD { |
| 48 |
|
|
| 49 |
|
Atom::Atom(AtomType* at) : StuntDouble(otAtom, &Snapshot::atomData), |
| 50 |
|
atomType_(at) { |
| 51 |
|
mass_ = at->getMass(); |
| 52 |
+ |
if (at->isFluctuatingCharge()) { |
| 53 |
+ |
FluctuatingChargeAdapter fca = FluctuatingChargeAdapter(at); |
| 54 |
+ |
chargeMass_ = fca.getChargeMass(); |
| 55 |
+ |
} else { |
| 56 |
+ |
chargeMass_ = NumericConstant::infinity; |
| 57 |
+ |
} |
| 58 |
|
} |
| 59 |
|
|
| 60 |
|
Mat3x3d Atom::getI() { |
