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root/group/trunk/OOPSE-4/src/types/CharmmTorsionType.hpp
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Comparing trunk/OOPSE-4/src/types/CharmmTorsionType.hpp (file contents):
Revision 3173 by gezelter, Fri Jul 13 18:10:52 2007 UTC vs.
Revision 3286 by cpuglis, Thu Dec 6 20:04:02 2007 UTC

# Line 55 | Line 55 | namespace oopse {
55  
56   #include "types/TorsionType.hpp"
57   #include "types/PolynomialTorsionType.hpp"
58 +
59   namespace oopse {
60    
61    struct CharmmTorsionParameter {
# Line 66 | Line 67 | namespace oopse {
67    class LessThanPeriodicityFunctor {
68    public:
69      bool operator()(const CharmmTorsionParameter& p1,
70 <                    const CharmmTorsionParameter& p2) {
70 >                    const CharmmTorsionParameter& p2) {
71        return p1.n < p2.n;
72      }
73    };
# Line 74 | Line 75 | namespace oopse {
75    /**
76     * @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp"
77     */
78 <  class CharmmTorsionType : public TorsionType{
78 >  class CharmmTorsionType : public PolynomialTorsionType {
79    public:
80 <    CharmmTorsionType(std::vector<CharmmTorsionParameter>& parameters);
80 <    
81 <    virtual void calcForce(RealType cosPhi, RealType& V, RealType& dVdCosPhi){
82 <      torsionType_->calcForce(cosPhi, V, dVdCosPhi);
83 <    }
84 <    
85 <  private:    
86 <    PolynomialTorsionType* torsionType_;
80 >    CharmmTorsionType(std::vector<CharmmTorsionParameter>& parameters);    
81    };
82    
83   } //end namespace oopse

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