| 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). |
| 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 "primitives/DirectionalAtom.hpp" |
| 44 |
+ |
#include "types/DirectionalAdapter.hpp" |
| 45 |
+ |
#include "types/MultipoleAdapter.hpp" |
| 46 |
|
#include "utils/simError.h" |
| 47 |
|
namespace OpenMD { |
| 48 |
|
|
| 49 |
< |
DirectionalAtom::DirectionalAtom(DirectionalAtomType* dAtomType) |
| 50 |
< |
: Atom(dAtomType){ |
| 49 |
> |
DirectionalAtom::DirectionalAtom(AtomType* dAtomType) |
| 50 |
> |
: Atom(dAtomType) { |
| 51 |
|
objType_= otDAtom; |
| 52 |
< |
if (dAtomType->isMultipole()) { |
| 53 |
< |
electroBodyFrame_ = dAtomType->getElectroBodyFrame(); |
| 52 |
> |
|
| 53 |
> |
DirectionalAdapter da = DirectionalAdapter(dAtomType); |
| 54 |
> |
I_ = da.getI(); |
| 55 |
> |
|
| 56 |
> |
MultipoleAdapter ma = MultipoleAdapter(dAtomType); |
| 57 |
> |
if (ma.isMultipole()) { |
| 58 |
> |
electroBodyFrame_ = ma.getElectroBodyFrame(); |
| 59 |
|
} |
| 60 |
< |
|
| 60 |
> |
|
| 61 |
|
// Check if one of the diagonal inertia tensor of this directional |
| 62 |
|
// atom is zero: |
| 63 |
|
int nLinearAxis = 0; |
| 81 |
|
} |
| 82 |
|
|
| 83 |
|
Mat3x3d DirectionalAtom::getI() { |
| 84 |
< |
return static_cast<DirectionalAtomType*>(getAtomType())->getI(); |
| 84 |
> |
return I_; |
| 85 |
|
} |
| 86 |
|
|
| 87 |
|
void DirectionalAtom::setPrevA(const RotMat3x3d& a) { |
