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#ifndef NONBONDED_SHAPES_HPP |
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#define NONBONDED_SHAPES_HPP |
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#include "nonbonded/NonBondedInteraction.hpp" |
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#include "types/ShapeAtomType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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#include "math/SquareMatrix3.hpp" |
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using namespace std; |
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namespace OpenMD { |
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class SHAPES { |
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class SHAPES : public VanDerWaalsInteraction { |
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public: |
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static SHAPES* 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 calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType sw, RealType &vpair, RealType &pot, const RotMat3x3d A1, const RotMat3x3d A2, Vector3d &f1, Vector3d &t1, Vector3d &t2); |
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// Fortran support routines; |
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static RealType getShapeCut(int atid); |
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static void do_shape_pair(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2, RealType *sw, RealType *vpair, RealType *pot, RealType *A1, RealType *A2, RealType *f1, RealType *t1, RealType *t2); |
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SHAPES(); |
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void setForceField(ForceField *ff) {forceField_ = ff;}; |
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void addType(AtomType* atomType); |
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void calcForce(InteractionData idat); |
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private: |
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virtual ~SHAPES() { } |
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// singleton pattern, prevent reconstruction |
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SHAPES() { } |
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SHAPES(SHAPES const &) {}; |
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SHAPES& operator=(SHAPES const&) {}; |
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static SHAPES* _instance; |
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void initialize(); |
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ShapesParam getShapesParam(AtomType* atomType); |
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LJParam getLJParam(AtomType* atomType); |
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RealType getLJSigma(AtomType* atomType); |
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RealType getLJEpsilon(AtomType* atomType); |
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static bool initialized_; |
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static map<int, AtomType*> ShapesMap; |
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static map<pair<AtomType*, AtomType*>, SHAPESInteractionData> MixingMap; |
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static ForceField* forceField_; |
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static int lMax_; |
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static int mMax_; |
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bool initialized_; |
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map<int, AtomType*> ShapesMap; |
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map<pair<AtomType*, AtomType*>, SHAPESInteractionData> MixingMap; |
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ForceField* forceField_; |
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int lMax_; |
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int mMax_; |
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}; |
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} |
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