| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
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* [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_SC_HPP |
| 77 |
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void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 78 |
|
void addType(AtomType* atomType); |
| 79 |
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void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType epsilon, RealType m, RealType n, RealType alpha); |
| 80 |
< |
void calcDensity(DensityData ddat); |
| 81 |
< |
void calcFunctional(FunctionalData fdat); |
| 82 |
< |
void calcForce(InteractionData idat); |
| 80 |
> |
void calcDensity(InteractionData &idat); |
| 81 |
> |
void calcFunctional(SelfData &sdat); |
| 82 |
> |
void calcForce(InteractionData &idat); |
| 83 |
|
virtual string getName() {return name_;} |
| 84 |
< |
virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2); |
| 84 |
> |
virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes); |
| 85 |
|
|
| 86 |
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private: |
| 87 |
|
void initialize(); |
