--- trunk/OOPSE-3.0/src/types/OplsTorsionType.hpp 2005/01/12 22:41:40 1930 +++ trunk/OOPSE-3.0/src/types/OplsTorsionType.hpp 2005/04/15 22:04:00 2204 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -54,48 +54,48 @@ namespace oopse { namespace oopse { -/** - * @class OplsTorsionType OplsTorsionType.hpp "types/OplsTorsionType.hpp" - * @todo documentation - */ -class OplsTorsionType : public PolynomialTorsionType{ + /** + * @class OplsTorsionType OplsTorsionType.hpp "types/OplsTorsionType.hpp" + * @todo documentation + */ + class OplsTorsionType : public PolynomialTorsionType{ - public: + public: - OplsTorsionType(double v0, double v1, double v2, double v3) : PolynomialTorsionType(){ + OplsTorsionType(double v0, double v1, double v2, double v3) : PolynomialTorsionType(){ - //convert OPLS Torsion Type to Polynomial Torsion type - double c0 = v0 + v2 + 0.5*(v1 + v3); - double c1 = 0.5 *(3*v3- v1); - double c2 = -v2; - double c3 = -2.0* v3; + //convert OPLS Torsion Type to Polynomial Torsion type + double c0 = v0 + v2 + 0.5*(v1 + v3); + double c1 = 0.5 *(3*v3- v1); + double c2 = -v2; + double c3 = -2.0* v3; - setCoefficient(0, c0); - setCoefficient(1, c1); - setCoefficient(2, c2); - setCoefficient(3, c3); - } + setCoefficient(0, c0); + setCoefficient(1, c1); + setCoefficient(2, c2); + setCoefficient(3, c3); + } - friend std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott); + friend std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott); - private: + private: - double v0_; - double v1_; - double v2_; - double v3_; + double v0_; + double v1_; + double v2_; + double v3_; -}; + }; -std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott) { + std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott) { os << "This OplsTorsionType has below form:" << std::endl; os << ott.v0_ << " + " - << ott.v1_ << "/2*(1+cos(Omega))" << " + " - << ott.v2_ << "/2*(1-cos(2*Omega))" << " + " - << ott.v3_ << "/2*(1+cos(3*Omega))" << std::endl; + << ott.v1_ << "/2*(1+cos(Omega))" << " + " + << ott.v2_ << "/2*(1-cos(2*Omega))" << " + " + << ott.v3_ << "/2*(1+cos(3*Omega))" << std::endl; return os; -} + } } //end namespace oopse