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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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// Fortran support routines; |
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static RealType getSigma(int atid); |
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static RealType getEpsilon(int atid); |
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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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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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private: |
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virtual ~LJ() { } |
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// singleton pattern, prevent reconstruction |
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LJ() { } |
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LJ(LJ const &) {}; |
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LJ& operator=(LJ const&) {}; |
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static LJ* _instance; |
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static LJParam getLJParam(AtomType* atomType); |
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static RealType getSigma(AtomType* atomType1, AtomType* atomType2); |
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static RealType getEpsilon(AtomType* atomType1, AtomType* atomType2); |
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void initialize(); |
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LJParam getLJParam(AtomType* atomType); |
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RealType getSigma(AtomType* atomType1, AtomType* atomType2); |
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RealType getEpsilon(AtomType* atomType1, AtomType* atomType2); |
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static void getLJfunc(const RealType r, RealType &pot, RealType &deriv); |
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static bool initialized_; |
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// LJMap will be used for providing access from Fortran. |
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// All of the C++ native classes should use AtomType*, but the |
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// fortran calls use int, so we need to look these up first before |
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// we can do anything else; |
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static std::map<int, AtomType*> LJMap; |
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static std::map<std::pair<AtomType*, AtomType*>, LJInteractionData> MixingMap; |
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static bool shiftedPot_; |
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static bool shiftedFrc_; |
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static ForceField* forceField_; |
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void getLJfunc(const RealType r, RealType &pot, RealType &deriv); |
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bool initialized_; |
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map<int, AtomType*> LJMap; |
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map<pair<AtomType*, AtomType*>, LJInteractionData> MixingMap; |
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bool shiftedPot_; |
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bool shiftedFrc_; |
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ForceField* forceField_; |
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string name_; |
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}; |
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} |
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