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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 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2759 by tim, Wed May 17 21:51:42 2006 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 54 | Line 54 | namespace oopse {
54   #include <vector>
55  
56   #include "types/TorsionType.hpp"
57 + #include "types/PolynomialTorsionType.hpp"
58   namespace oopse {
59  
60 < struct CharmmTorsionParameter {
61 <    double kchi;
60 >  struct CharmmTorsionParameter {
61 >    RealType kchi;
62      int n;
63 <    double delta;
64 < };
63 >    RealType delta;
64 >  };
65  
66 < class SamePeriodicityFunctor {
67 <    public:
68 <        SamePeriodicityFunctor(int n) : n_(n) {}
69 <        bool operator()(CharmmTorsionParameter p) {
70 <            return p.n == n_;
71 <        }
72 <        
73 <   private:
74 <        int n_;
75 < };
76 < /**
77 < * @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp"
78 < */
79 < class CharmmTorsionType : public TorsionType{
79 <    public:
66 >  class LessThanPeriodicityFunctor {
67 >  public:
68 >    bool operator()(const CharmmTorsionParameter& p1, const CharmmTorsionParameter& p2) {
69 >      return p1.n < p2.n;
70 >    }
71 >  };
72 >  /**
73 >   * @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp"
74 >   */
75 >  class CharmmTorsionType : public TorsionType{
76 >  public:
77 >    CharmmTorsionType(std::vector<CharmmTorsionParameter>& parameters);
78 >            
79 >    virtual void calcForce(RealType cosPhi, RealType& V, RealType& dVdCosPhi) { torsionType_->calcForce(cosPhi, V, dVdCosPhi);}
80  
81 <        void setCharmmTorsionParameter(CharmmTorsionParameter param) {
82 <
83 <            assert(param.n >= 0 && param.n < 6);
84 <
85 <            std::vector<CharmmTorsionParameter>::iterator i ;
86 <            i = std::find_if(parameter_.begin(), parameter_.end(), SamePeriodicityFunctor(param.n));
87 <
88 <            if (i != parameter_.end()) {
89 <                std::cerr << "a parameter set with " << param.n <<" is already there" << std::endl;
90 <            } else {
91 <                parameter_.push_back(param);
92 <            }            
93 <        }
94 <
95 <        void setCharmmTorsionParameter(double kchi, int n, double delta) {
96 <            CharmmTorsionParameter param;
97 <            param.kchi = kchi;
98 <            param.n = n;
99 <            param.delta = delta;
100 <            setCharmmTorsionParameter(param);
101 <        }
102 <        
103 <        virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi);
104 <
105 <    private:
106 <        std::vector<CharmmTorsionParameter> parameter_;
107 < };
81 >  private:    
82 >    PolynomialTorsionType* torsionType_;
83 >  };
84    
85   } //end namespace oopse
86   #endif //TYPES_CHARMMTORSIONTYPE_HPP

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