| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
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* [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_STICKY_HPP |
| 44 |
|
#define NONBONDED_STICKY_HPP |
| 45 |
|
|
| 46 |
|
#include "nonbonded/NonBondedInteraction.hpp" |
| 47 |
< |
#include "types/DirectionalAtomType.hpp" |
| 47 |
> |
#include "types/StickyAdapter.hpp" |
| 48 |
|
#include "UseTheForce/ForceField.hpp" |
| 49 |
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#include "math/SquareMatrix3.hpp" |
| 50 |
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#include "math/CubicSpline.hpp" |
| 72 |
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Sticky(); |
| 73 |
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void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 74 |
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void addType(AtomType* atomType); |
| 75 |
< |
virtual void calcForce(InteractionData idat); |
| 75 |
> |
virtual void calcForce(InteractionData &idat); |
| 76 |
|
virtual string getName() { return name_; } |
| 77 |
< |
|
| 77 |
> |
virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes); |
| 78 |
> |
|
| 79 |
|
private: |
| 80 |
|
void initialize(); |
| 79 |
– |
StickyParam getStickyParam(AtomType* atomType); |
| 80 |
– |
|
| 81 |
|
bool initialized_; |
| 82 |
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map<int, AtomType*> StickyMap; |
| 83 |
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map<pair<AtomType*, AtomType*>, StickyInteractionData> MixingMap; |
