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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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namespace oopse { |
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/** |
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* @class OplsTorsionType OplsTorsionType.hpp "types/OplsTorsionType.hpp" |
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* @todo documentation |
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*/ |
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class OplsTorsionType : public PolynomialTorsionType{ |
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public: |
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OplsTorsionType(double v0, double v1, double v2, double v3) : PolynomialTorsionType(){ |
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//convert OPLS Torsion Type to Polynomial Torsion type |
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double c0 = v0 + v2 + 0.5*(v1 + v3); |
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double c1 = 0.5 *(3*v3- v1); |
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double c2 = -v2; |
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double c3 = -2.0* v3; |
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setCoefficient(0, c0); |
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setCoefficient(1, c1); |
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setCoefficient(2, c2); |
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setCoefficient(3, c3); |
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} |
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friend std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott); |
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private: |
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double v0_; |
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double v1_; |
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double v2_; |
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double v3_; |
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}; |
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std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott) { |
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/** |
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* @class OplsTorsionType OplsTorsionType.hpp "types/OplsTorsionType.hpp" |
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* @todo documentation |
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*/ |
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class OplsTorsionType : public PolynomialTorsionType{ |
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public: |
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OplsTorsionType(RealType v0, RealType v1, RealType v2, RealType v3) : |
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PolynomialTorsionType(){ |
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//convert OPLS Torsion Type to Polynomial Torsion type |
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RealType c0 = v0 + v2 + 0.5*(v1 + v3); |
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RealType c1 = 0.5 *(3*v3- v1); |
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RealType c2 = -v2; |
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RealType c3 = -2.0* v3; |
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setCoefficient(0, c0); |
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setCoefficient(1, c1); |
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setCoefficient(2, c2); |
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setCoefficient(3, c3); |
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} |
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friend std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott); |
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private: |
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RealType v0_; |
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RealType v1_; |
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RealType v2_; |
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RealType v3_; |
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}; |
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std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott) { |
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os << "This OplsTorsionType has below form:" << std::endl; |
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os << ott.v0_ << " + " |
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<< ott.v1_ << "/2*(1+cos(Omega))" << " + " |
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<< ott.v2_ << "/2*(1-cos(2*Omega))" << " + " |
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<< ott.v3_ << "/2*(1+cos(3*Omega))" << std::endl; |
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<< ott.v1_ << "/2*(1+cos(Omega))" << " + " |
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<< ott.v2_ << "/2*(1-cos(2*Omega))" << " + " |
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<< ott.v3_ << "/2*(1+cos(3*Omega))" << std::endl; |
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return os; |
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} |
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} |
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} //end namespace oopse |
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#endif //TYPES_POLYNOMIALBONDTYPE_HPP |
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