79 |
|
polynomial_ = p; |
80 |
|
} |
81 |
|
|
82 |
< |
virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi) { |
82 |
> |
virtual void calcForce(double cosPhi, double& V, double& dVdCosPhi) { |
83 |
|
V = polynomial_.evaluate(cosPhi); |
84 |
< |
double dVdcosPhi = polynomial_.evaluateDerivative(cosPhi); |
85 |
< |
dVdPhi = - dVdcosPhi * sinPhi; |
84 |
> |
dVdCosPhi = polynomial_.evaluateDerivative(cosPhi); |
85 |
|
} |
86 |
|
|
87 |
|
friend std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& pbt); |
91 |
|
DoublePolynomial polynomial_; |
92 |
|
}; |
93 |
|
|
94 |
+ |
/* |
95 |
|
std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& ptt) { |
96 |
|
DoublePolynomial::const_iterator i; |
97 |
|
|
121 |
|
return os; |
122 |
|
} |
123 |
|
|
124 |
< |
|
124 |
> |
*/ |
125 |
|
} //end namespace oopse |
126 |
|
#endif //TYPES_POLYNOMIALBONDTYPE_HPP |
127 |
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