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* @todo document |
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*/ |
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class CubicBondType : public BondType { |
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public: |
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CubicBondType(RealType r0, RealType k3, RealType k2, RealType k1, RealType k0) |
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: BondType(r0), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ |
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} |
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> |
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CubicBondType(RealType r0, RealType k3, RealType k2, RealType k1, |
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RealType k0) : BondType(r0), k3_(k3), k2_(k2), k1_(k1), |
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k0_(k0){ |
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} |
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void setForceConstant(RealType k3, RealType k2, RealType k1, RealType k0) { |
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k3_ = k3; |
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k2_ = k2; |
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k1_ = k1; |
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k0_ = k0; |
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} |
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void getForceConstant(RealType& k3, RealType& k2, RealType& k1, RealType& k0) { |
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void getForceConstant(RealType& k3, RealType& k2, RealType& k1, |
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RealType& k0) { |
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k3 = k3_; |
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k2 = k2_; |
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k2 = k2_; |
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k1 = k1_; |
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k0 = k0_; |
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} |
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virtual void calcForce(RealType r, RealType& V, RealType& dVdr) { |
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RealType dr = r- r0; |
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RealType dr2 = dr * dr; |
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RealType dr3 = dr2 * dr; |
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V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3; |
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dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2; |
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} |
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private: |
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RealType k3_; |
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RealType k2_; |
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RealType k1_; |
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RealType k0_; |
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}; |
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}//end namespace oopse |
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#endif //TYPES_CUBICBONDTYPE_HPP |
