| 74 |
|
public: |
| 75 |
|
EAM(); |
| 76 |
|
void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 77 |
+ |
void setSimulatedAtomTypes(set<AtomType*> &simtypes) {simTypes_ = simtypes;}; |
| 78 |
|
void addType(AtomType* atomType); |
| 79 |
|
void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB); |
| 80 |
|
void calcDensity(InteractionData &idat); |
| 81 |
|
void calcFunctional(SelfData &sdat); |
| 82 |
|
void calcForce(InteractionData &idat); |
| 83 |
|
virtual string getName() { return name_; } |
| 84 |
+ |
virtual int getHash() { return EAM_PAIR; } |
| 85 |
|
virtual RealType getSuggestedCutoffRadius(pair<AtomType*,AtomType*> atypes); |
| 86 |
|
void setCutoffRadius( RealType rCut ); |
| 87 |
|
|
| 92 |
|
|
| 93 |
|
bool initialized_; |
| 94 |
|
bool haveCutoffRadius_; |
| 95 |
< |
std::map<int, AtomType*> EAMlist; |
| 96 |
< |
std::map<AtomType*, EAMAtomData> EAMMap; |
| 97 |
< |
std::map<std::pair<AtomType*, AtomType*>, EAMInteractionData> MixingMap; |
| 95 |
> |
set<int> EAMtypes; /**< The set of AtomType idents that are EAM types */ |
| 96 |
> |
vector<int> EAMtids; /**< The mapping from AtomType ident -> EAM type ident */ |
| 97 |
> |
vector<EAMAtomData> EAMdata; /**< The EAM atomic data indexed by EAM type ident */ |
| 98 |
> |
vector<vector<EAMInteractionData> > MixingMap; /**< The mixing parameters between two EAM types */ |
| 99 |
> |
int nEAM_; |
| 100 |
> |
|
| 101 |
|
ForceField* forceField_; |
| 102 |
+ |
set<AtomType*> simTypes_; |
| 103 |
|
RealType eamRcut_; |
| 104 |
|
EAMMixingMethod mixMeth_; |
| 105 |
|
string name_; |
