--- trunk/OOPSE-3.0/src/types/CharmmTorsionType.hpp 2005/01/12 22:41:40 1930 +++ trunk/OOPSE-3.0/src/types/CharmmTorsionType.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 @@ -56,55 +56,55 @@ struct CharmmTorsionParameter { #include "types/TorsionType.hpp" namespace oopse { -struct CharmmTorsionParameter { + struct CharmmTorsionParameter { double kchi; int n; double delta; -}; + }; -class SamePeriodicityFunctor { - public: - SamePeriodicityFunctor(int n) : n_(n) {} - bool operator()(CharmmTorsionParameter p) { - return p.n == n_; - } + class SamePeriodicityFunctor { + public: + SamePeriodicityFunctor(int n) : n_(n) {} + bool operator()(CharmmTorsionParameter p) { + return p.n == n_; + } - private: - int n_; -}; -/** - * @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp" - */ -class CharmmTorsionType : public TorsionType{ - public: + private: + int n_; + }; + /** + * @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp" + */ + class CharmmTorsionType : public TorsionType{ + public: - void setCharmmTorsionParameter(CharmmTorsionParameter param) { + void setCharmmTorsionParameter(CharmmTorsionParameter param) { - assert(param.n >= 0 && param.n < 6); + assert(param.n >= 0 && param.n < 6); - std::vector::iterator i ; - i = std::find_if(parameter_.begin(), parameter_.end(), SamePeriodicityFunctor(param.n)); + std::vector::iterator i ; + i = std::find_if(parameter_.begin(), parameter_.end(), SamePeriodicityFunctor(param.n)); - if (i != parameter_.end()) { - std::cerr << "a parameter set with " << param.n <<" is already there" << std::endl; - } else { - parameter_.push_back(param); - } - } + if (i != parameter_.end()) { + std::cerr << "a parameter set with " << param.n <<" is already there" << std::endl; + } else { + parameter_.push_back(param); + } + } - void setCharmmTorsionParameter(double kchi, int n, double delta) { - CharmmTorsionParameter param; - param.kchi = kchi; - param.n = n; - param.delta = delta; - setCharmmTorsionParameter(param); - } + void setCharmmTorsionParameter(double kchi, int n, double delta) { + CharmmTorsionParameter param; + param.kchi = kchi; + param.n = n; + param.delta = delta; + setCharmmTorsionParameter(param); + } - virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi); + virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi); - private: - std::vector parameter_; -}; + private: + std::vector parameter_; + }; } //end namespace oopse #endif //TYPES_CHARMMTORSIONTYPE_HPP