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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 3172 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 3173 by gezelter, Fri Jul 13 18:10:52 2007 UTC

# Line 56 | Line 56 | namespace oopse {
56   #include "types/TorsionType.hpp"
57   #include "types/PolynomialTorsionType.hpp"
58   namespace oopse {
59 <
59 >  
60    struct CharmmTorsionParameter {
61      RealType kchi;
62      int n;
# Line 65 | Line 65 | namespace oopse {
65  
66    class LessThanPeriodicityFunctor {
67    public:
68 <    bool operator()(const CharmmTorsionParameter& p1, const CharmmTorsionParameter& p2) {
68 >    bool operator()(const CharmmTorsionParameter& p1,
69 >                    const CharmmTorsionParameter& p2) {
70        return p1.n < p2.n;
71      }
72    };
73 +
74    /**
75     * @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp"
76     */
77    class CharmmTorsionType : public TorsionType{
78    public:
79      CharmmTorsionType(std::vector<CharmmTorsionParameter>& parameters);
80 <            
81 <    virtual void calcForce(RealType cosPhi, RealType& V, RealType& dVdCosPhi) { torsionType_->calcForce(cosPhi, V, dVdCosPhi);}
82 <
80 >    
81 >    virtual void calcForce(RealType cosPhi, RealType& V, RealType& dVdCosPhi){
82 >      torsionType_->calcForce(cosPhi, V, dVdCosPhi);
83 >    }
84 >    
85    private:    
86      PolynomialTorsionType* torsionType_;
87    };

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