| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [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). |
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*/ |
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#ifndef NONBONDED_LJ_HPP |
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#define NONBONDED_LJ_HPP |
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#include "nonbonded/NonBondedInteraction.hpp" |
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#include "types/AtomType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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#include "math/Vector3.hpp" |
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using namespace std; |
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namespace OpenMD { |
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struct LJInteractionData { |
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bool explicitlySet; |
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}; |
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class LJ { |
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> |
class LJ : public VanDerWaalsInteraction { |
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public: |
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static LJ* Instance(); |
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static void setForceField(ForceField *ff) {forceField_ = ff;}; |
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static void initialize(); |
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static void addType(AtomType* atomType); |
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static void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon); |
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static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType rcut, const RealType sw, const RealType vdwMult, RealType &vpair, RealType &pot, Vector3d &f1); |
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static RealType getSigma(AtomType* atomType); |
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static RealType getEpsilon(AtomType* atomType); |
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< |
|
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// Fortran support routines; |
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static RealType getSigma(int atid); |
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static RealType getEpsilon(int atid); |
| 73 |
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static void do_lj_pair(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2, RealType *rcut, RealType *sw, RealType *vdwMult, RealType *vpair, RealType *pot, RealType *f1); |
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static void setLJDefaultCutoff(RealType *thisRcut, int *sP, int *sF); |
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< |
|
| 64 |
> |
LJ(); |
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> |
void setForceField(ForceField *ff) {forceField_ = ff;}; |
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> |
void addType(AtomType* atomType); |
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> |
void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon); |
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> |
RealType getSigma(AtomType* atomType); |
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> |
RealType getEpsilon(AtomType* atomType); |
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> |
virtual void calcForce(InteractionData &idat); |
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> |
virtual string getName() {return name_;} |
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> |
virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes); |
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> |
|
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private: |
| 75 |
< |
virtual ~LJ() { } |
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// singleton pattern, prevent reconstruction |
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< |
LJ() { } |
| 78 |
< |
LJ(LJ const &) {}; |
| 81 |
< |
LJ& operator=(LJ const&) {}; |
| 82 |
< |
static LJ* _instance; |
| 83 |
< |
|
| 84 |
< |
static LJParam getLJParam(AtomType* atomType); |
| 85 |
< |
static RealType getSigma(AtomType* atomType1, AtomType* atomType2); |
| 86 |
< |
static RealType getEpsilon(AtomType* atomType1, AtomType* atomType2); |
| 75 |
> |
void initialize(); |
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> |
LJParam getLJParam(AtomType* atomType); |
| 77 |
> |
RealType getSigma(AtomType* atomType1, AtomType* atomType2); |
| 78 |
> |
RealType getEpsilon(AtomType* atomType1, AtomType* atomType2); |
| 79 |
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|
| 80 |
< |
static void getLJfunc(const RealType r, RealType &pot, RealType &deriv); |
| 89 |
< |
|
| 90 |
< |
static bool initialized_; |
| 91 |
< |
// LJMap will be used for providing access from Fortran. |
| 92 |
< |
// All of the C++ native classes should use AtomType*, but the |
| 93 |
< |
// fortran calls use int, so we need to look these up first before |
| 94 |
< |
// we can do anything else; |
| 95 |
< |
static std::map<int, AtomType*> LJMap; |
| 96 |
< |
static std::map<std::pair<AtomType*, AtomType*>, LJInteractionData> MixingMap; |
| 97 |
< |
static bool shiftedPot_; |
| 98 |
< |
static bool shiftedFrc_; |
| 99 |
< |
static ForceField* forceField_; |
| 80 |
> |
void getLJfunc(const RealType r, RealType &pot, RealType &deriv); |
| 81 |
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|
| 82 |
+ |
bool initialized_; |
| 83 |
+ |
|
| 84 |
+ |
map<int, AtomType*> LJMap; |
| 85 |
+ |
map<pair<AtomType*, AtomType*>, LJInteractionData> MixingMap; |
| 86 |
+ |
ForceField* forceField_; |
| 87 |
+ |
string name_; |
| 88 |
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}; |
| 89 |
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} |
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|
