| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
+ |
#include <cmath> |
| 44 |
|
#include "primitives/Atom.hpp" |
| 45 |
+ |
#include "types/FluctuatingChargeAdapter.hpp" |
| 46 |
+ |
|
| 47 |
|
namespace OpenMD { |
| 48 |
|
|
| 49 |
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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_ = INFINITY; |
| 57 |
+ |
} |
| 58 |
|
} |
| 59 |
|
|
| 60 |
|
Mat3x3d Atom::getI() { |
