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* @todo document |
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*/ |
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class CubicTorsionType : public TorsionType { |
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public: |
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CubicTorsionType(RealType k3, RealType k2, RealType k1, RealType k0) |
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: k3_(k3), k2_(k2), k1_(k1), k0_(k0){ |
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} |
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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 cosPhi, RealType& V, RealType& dVdCosPhi){ |
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RealType cosPhi2 = cosPhi * cosPhi; |
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RealType cosPhi3 = cosPhi2 * cosPhi; |
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V =k0_ + k1_ * cosPhi + k2_*cosPhi2 + k3_*cosPhi3; |
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dVdCosPhi = k1_ + 2.0*k2_ * cosPhi + 3.0 * k3_*cosPhi2; |
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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_CUBICTORSIONTYPE_HPP |
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