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root/group/trunk/OOPSE-3.0/src/types/PolynomialTorsionType.hpp
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Comparing trunk/OOPSE-3.0/src/types/PolynomialTorsionType.hpp (file contents):
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 2448 by tim, Wed Nov 16 23:10:02 2005 UTC

# Line 79 | Line 79 | namespace oopse {
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);
# Line 92 | Line 91 | namespace oopse {
91      DoublePolynomial polynomial_;
92    };
93  
94 + /*  
95    std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& ptt) {
96      DoublePolynomial::const_iterator i;
97  
# Line 121 | Line 121 | namespace oopse {
121      return os;
122    }
123  
124 <
124 > */
125   } //end namespace oopse
126   #endif //TYPES_POLYNOMIALBONDTYPE_HPP
127  

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