| 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 |
|
/** |
| 51 |
|
#define PRIMITIVES_DIRECTIONALATOM_HPP |
| 52 |
|
|
| 53 |
|
#include "primitives/Atom.hpp" |
| 54 |
< |
#include "types/DirectionalAtomType.hpp" |
| 54 |
> |
#include "types/AtomType.hpp" |
| 55 |
|
namespace OpenMD{ |
| 56 |
|
class DirectionalAtom : public Atom { |
| 57 |
|
public: |
| 58 |
< |
DirectionalAtom(DirectionalAtomType* dAtomType); |
| 58 |
> |
DirectionalAtom(AtomType* dAtomType); |
| 59 |
|
/** |
| 60 |
|
* Returns the inertia tensor of this stuntdouble |
| 61 |
|
* @return the inertia tensor of this stuntdouble |
| 95 |
|
virtual std::vector<RealType> getGrad(); |
| 96 |
|
|
| 97 |
|
virtual void accept(BaseVisitor* v); |
| 98 |
< |
|
| 99 |
< |
protected: |
| 100 |
< |
RotMat3x3d electroBodyFrame_; // body fixed standard eletrostatic frame |
| 98 |
> |
|
| 99 |
> |
private: |
| 100 |
> |
Mat3x3d I_; |
| 101 |
> |
Vector3d dipole_; // body fixed dipole vector |
| 102 |
> |
Mat3x3d quadrupole_; // body fixed quadrupole tensor |
| 103 |
|
}; |
| 104 |
|
}//namespace OpenMD |
| 105 |
|
#endif //PRIMITIVES_DIRECTIONALATOM_HPP |
