| 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 |
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*/ |
| 42 |
|
|
| 43 |
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#ifndef NONBONDED_EAM_HPP |
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#define NONBONDED_EAM_HPP |
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|
| 46 |
< |
#include "types/AtomType.hpp" |
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< |
#include "UseTheForce/ForceField.hpp" |
| 46 |
> |
#include "nonbonded/NonBondedInteraction.hpp" |
| 47 |
> |
#include "types/EAMAdapter.hpp" |
| 48 |
> |
#include "brains/ForceField.hpp" |
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#include "math/Vector3.hpp" |
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#include "math/CubicSpline.hpp" |
| 51 |
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|
| 69 |
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eamUnknown |
| 70 |
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}; |
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|
| 72 |
< |
class EAM { |
| 72 |
> |
class EAM : public MetallicInteraction { |
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|
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public: |
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< |
static EAM* Instance(); |
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< |
static void setForceField(ForceField *ff) {forceField_ = ff;}; |
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< |
static void initialize(); |
| 78 |
< |
static void addType(AtomType* atomType); |
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< |
static void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB); |
| 80 |
< |
|
| 81 |
< |
static void calcDensity(AtomType* at1, AtomType* at2, const RealType rij, RealType &rho_i_at_j, RealType &rho_j_at_i); |
| 75 |
> |
EAM(); |
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> |
void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 77 |
> |
void addType(AtomType* atomType); |
| 78 |
> |
void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB); |
| 79 |
> |
void calcDensity(InteractionData &idat); |
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> |
void calcFunctional(SelfData &sdat); |
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> |
void calcForce(InteractionData &idat); |
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> |
virtual string getName() { return name_; } |
| 83 |
> |
virtual RealType getSuggestedCutoffRadius(pair<AtomType*,AtomType*> atypes); |
| 84 |
> |
void setCutoffRadius( RealType rCut ); |
| 85 |
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|
| 81 |
– |
static void calcFunctional(AtomType* at1, const RealType rho, RealType &frho, RealType &dfrhodrho); |
| 86 |
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|
| 83 |
– |
static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType sw, RealType &vpair, RealType &pot, Vector3d &f1, const RealType rho1, const RealType rho2, const RealType dfrho1, const RealType dfrho2, RealType &fshift1, RealType &fshift2); |
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– |
|
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– |
// Fortran support routines; |
| 86 |
– |
static void calc_eam_prepair_rho(int *atid1, int *atid2, RealType *rij, RealType* rho_i_at_j, RealType* rho_j_at_i); |
| 87 |
– |
static void calc_eam_preforce_Frho(int *atid1, RealType* rho, RealType* frho, RealType* dfrhodrho); |
| 88 |
– |
static void do_eam_pair(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2, RealType *sw, RealType *vpair, RealType *pot, RealType *f1, RealType* rho1, RealType* rho2, RealType* dfrho1, RealType* dfrho2, RealType* fshift1, RealType* fshift2); |
| 89 |
– |
static void setCutoffEAM(RealType *thisRcut); |
| 90 |
– |
static RealType getEAMcut(int *atid1); |
| 91 |
– |
|
| 87 |
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private: |
| 88 |
< |
virtual ~EAM() { } |
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< |
// singleton pattern, prevent reconstruction |
| 95 |
< |
EAM() { } |
| 96 |
< |
EAM(EAM const &) {}; |
| 97 |
< |
EAM& operator=(EAM const&) {}; |
| 98 |
< |
static EAM* _instance; |
| 99 |
< |
|
| 100 |
< |
static EAMParam getEAMParam(AtomType* atomType); |
| 101 |
< |
static CubicSpline* getZ(AtomType* atomType); |
| 102 |
< |
static CubicSpline* getRho(AtomType* atomType); |
| 103 |
< |
static CubicSpline* getF(AtomType* atomType); |
| 104 |
< |
static RealType getRcut(AtomType* atomType); |
| 105 |
< |
static CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2); |
| 88 |
> |
void initialize(); |
| 89 |
> |
CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2); |
| 90 |
|
|
| 91 |
< |
static bool initialized_; |
| 92 |
< |
static std::map<int, AtomType*> EAMlist; |
| 93 |
< |
static std::map<AtomType*, EAMAtomData> EAMMap; |
| 94 |
< |
static std::map<std::pair<AtomType*, AtomType*>, EAMInteractionData> MixingMap; |
| 95 |
< |
static ForceField* forceField_; |
| 96 |
< |
static RealType eamRcut_; |
| 97 |
< |
static EAMMixingMethod mixMeth_; |
| 91 |
> |
bool initialized_; |
| 92 |
> |
bool haveCutoffRadius_; |
| 93 |
> |
std::map<int, AtomType*> EAMlist; |
| 94 |
> |
std::map<AtomType*, EAMAtomData> EAMMap; |
| 95 |
> |
std::map<std::pair<AtomType*, AtomType*>, EAMInteractionData> MixingMap; |
| 96 |
> |
ForceField* forceField_; |
| 97 |
> |
RealType eamRcut_; |
| 98 |
> |
EAMMixingMethod mixMeth_; |
| 99 |
> |
string name_; |
| 100 |
|
|
| 101 |
|
}; |
| 102 |
|
} |
