| 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_LJ_HPP |
| 44 |
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#define NONBONDED_LJ_HPP |
| 45 |
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|
| 46 |
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#include "nonbonded/NonBondedInteraction.hpp" |
| 46 |
– |
#include "types/AtomType.hpp" |
| 47 |
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#include "UseTheForce/ForceField.hpp" |
| 48 |
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#include "math/Vector3.hpp" |
| 49 |
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|
| 64 |
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void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 65 |
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void addType(AtomType* atomType); |
| 66 |
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void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon); |
| 67 |
< |
RealType getSigma(AtomType* atomType); |
| 68 |
< |
RealType getEpsilon(AtomType* atomType); |
| 69 |
< |
virtual void calcForce(InteractionData idat); |
| 67 |
> |
virtual void calcForce(InteractionData &idat); |
| 68 |
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virtual string getName() {return name_;} |
| 69 |
+ |
virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes); |
| 70 |
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|
| 71 |
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private: |
| 72 |
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void initialize(); |
| 74 |
– |
LJParam getLJParam(AtomType* atomType); |
| 73 |
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RealType getSigma(AtomType* atomType1, AtomType* atomType2); |
| 74 |
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RealType getEpsilon(AtomType* atomType1, AtomType* atomType2); |
| 75 |
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|
| 79 |
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|
| 80 |
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map<int, AtomType*> LJMap; |
| 81 |
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map<pair<AtomType*, AtomType*>, LJInteractionData> MixingMap; |
| 84 |
– |
bool shiftedPot_; |
| 85 |
– |
bool shiftedFrc_; |
| 82 |
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ForceField* forceField_; |
| 83 |
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string name_; |
| 84 |
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}; |
