--- trunk/OOPSE-2.0/src/types/CubicBondType.hpp 2005/01/12 22:41:40 1930 +++ trunk/OOPSE-2.0/src/types/CubicBondType.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 @@ -52,50 +52,50 @@ namespace oopse { #include "types/BondType.hpp" namespace oopse { -/** - * @class CubicBondType - * @todo document - */ -class CubicBondType : public BondType { + /** + * @class CubicBondType + * @todo document + */ + class CubicBondType : public BondType { - public: + public: - CubicBondType(double r0, double k3, double k2, double k1, double k0) - : BondType(r0), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ - } + CubicBondType(double r0, double k3, double k2, double k1, double k0) + : BondType(r0), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ + } - void setForceConstant(double k3, double k2, double k1, double k0) { - k3_ = k3; - k2_ = k2; - k1_ = k1; - k0_ = k0; + void setForceConstant(double k3, double k2, double k1, double k0) { + k3_ = k3; + k2_ = k2; + k1_ = k1; + k0_ = k0; - } + } - void getForceConstant(double& k3, double& k2, double& k1, double& k0) { - k3 = k3_; - k2 = k2_; - k1 = k1_; - k0 = k0_; - } + void getForceConstant(double& k3, double& k2, double& k1, double& k0) { + k3 = k3_; + k2 = k2_; + k1 = k1_; + k0 = k0_; + } - virtual void calcForce(double r, double& V, double& dVdr) { - double dr = r- r0; - double dr2 = dr * dr; - double dr3 = dr2 * dr; + virtual void calcForce(double r, double& V, double& dVdr) { + double dr = r- r0; + double dr2 = dr * dr; + double dr3 = dr2 * dr; - V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3; - dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2; - } + V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3; + dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2; + } - private: + private: - double k3_; - double k2_; - double k1_; - double k0_; + double k3_; + double k2_; + double k1_; + double k0_; -}; + }; }//end namespace oopse #endif //TYPES_CUBICBONDTYPE_HPP