--- trunk/OOPSE-3.0/src/types/PolynomialTorsionType.hpp 2005/04/15 22:04:00 2204 +++ trunk/OOPSE-3.0/src/types/PolynomialTorsionType.hpp 2005/11/16 23:10:02 2448 @@ -79,10 +79,9 @@ namespace oopse { polynomial_ = p; } - virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi) { + virtual void calcForce(double cosPhi, double& V, double& dVdCosPhi) { V = polynomial_.evaluate(cosPhi); - double dVdcosPhi = polynomial_.evaluateDerivative(cosPhi); - dVdPhi = - dVdcosPhi * sinPhi; + dVdCosPhi = polynomial_.evaluateDerivative(cosPhi); } friend std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& pbt); @@ -92,6 +91,7 @@ namespace oopse { DoublePolynomial polynomial_; }; +/* std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& ptt) { DoublePolynomial::const_iterator i; @@ -121,7 +121,7 @@ namespace oopse { return os; } - +*/ } //end namespace oopse #endif //TYPES_POLYNOMIALBONDTYPE_HPP