| 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 |
|
#ifndef NONBONDED_SC_HPP |
| 44 |
|
#define NONBONDED_SC_HPP |
| 45 |
|
|
| 46 |
|
#include "nonbonded/NonBondedInteraction.hpp" |
| 47 |
< |
#include "UseTheForce/ForceField.hpp" |
| 47 |
> |
#include "brains/ForceField.hpp" |
| 48 |
|
#include "math/CubicSpline.hpp" |
| 49 |
+ |
#include "types/SuttonChenAdapter.hpp" |
| 50 |
|
|
| 51 |
|
namespace OpenMD { |
| 52 |
|
|
| 75 |
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|
| 76 |
|
public: |
| 77 |
|
SC(); |
| 78 |
+ |
~SC(); |
| 79 |
|
void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 80 |
|
void addType(AtomType* atomType); |
| 81 |
|
void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType epsilon, RealType m, RealType n, RealType alpha); |
| 82 |
< |
void calcDensity(DensityData ddat); |
| 83 |
< |
void calcFunctional(FunctionalData fdat); |
| 84 |
< |
void calcForce(InteractionData idat); |
| 82 |
> |
void calcDensity(InteractionData &idat); |
| 83 |
> |
void calcFunctional(SelfData &sdat); |
| 84 |
> |
void calcForce(InteractionData &idat); |
| 85 |
|
virtual string getName() {return name_;} |
| 86 |
< |
virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2); |
| 86 |
> |
virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes); |
| 87 |
|
|
| 88 |
|
private: |
| 89 |
|
void initialize(); |
| 87 |
– |
SCParam getSCParam(AtomType* atomType); |
| 88 |
– |
RealType getC(AtomType* atomType); |
| 89 |
– |
RealType getM(AtomType* atomType); |
| 90 |
– |
RealType getN(AtomType* atomType); |
| 91 |
– |
RealType getAlpha(AtomType* atomType); |
| 92 |
– |
RealType getEpsilon(AtomType* atomType); |
| 90 |
|
RealType getAlpha(AtomType* atomType1, AtomType* atomType2); |
| 91 |
|
RealType getEpsilon(AtomType* atomType1, AtomType* atomType2); |
| 92 |
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RealType getM(AtomType* atomType1, AtomType* atomType2); |
