| 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 |
|
#ifndef NONBONDED_SHAPES_HPP |
| 56 |
|
public: |
| 57 |
|
SHAPES(); |
| 58 |
|
void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 59 |
< |
void addType(AtomType* atomType); |
| 59 |
< |
void calcForce(InteractionData idat); |
| 59 |
> |
virtual void calcForce(InteractionData &idat); |
| 60 |
|
|
| 61 |
|
private: |
| 62 |
|
void initialize(); |
| 63 |
< |
ShapesParam getShapesParam(AtomType* atomType); |
| 63 |
> |
void addShape(ShapeAtomType* atomType); |
| 64 |
> |
void addLJ(AtomType* atomType); |
| 65 |
|
LJParam getLJParam(AtomType* atomType); |
| 66 |
|
RealType getLJSigma(AtomType* atomType); |
| 67 |
|
RealType getLJEpsilon(AtomType* atomType); |
| 68 |
|
|
| 69 |
|
bool initialized_; |
| 70 |
< |
map<int, AtomType*> ShapesMap; |
| 71 |
< |
map<pair<AtomType*, AtomType*>, SHAPESInteractionData> MixingMap; |
| 70 |
> |
map<int, ShapeAtomType*> ShapesMap; |
| 71 |
> |
map<int, AtomType*> LJMap; |
| 72 |
> |
|
| 73 |
|
ForceField* forceField_; |
| 74 |
|
int lMax_; |
| 75 |
|
int mMax_; |
