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root/group/trunk/OOPSE-3.0/src/types/CharmmTorsionType.hpp
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Comparing trunk/OOPSE-3.0/src/types/CharmmTorsionType.hpp (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 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 56 | Line 56 | struct CharmmTorsionParameter {
56   #include "types/TorsionType.hpp"
57   namespace oopse {
58  
59 < struct CharmmTorsionParameter {
59 >  struct CharmmTorsionParameter {
60      double kchi;
61      int n;
62      double delta;
63 < };
63 >  };
64  
65 < class SamePeriodicityFunctor {
66 <    public:
67 <        SamePeriodicityFunctor(int n) : n_(n) {}
68 <        bool operator()(CharmmTorsionParameter p) {
69 <            return p.n == n_;
70 <        }
65 >  class SamePeriodicityFunctor {
66 >  public:
67 >    SamePeriodicityFunctor(int n) : n_(n) {}
68 >    bool operator()(CharmmTorsionParameter p) {
69 >      return p.n == n_;
70 >    }
71          
72 <   private:
73 <        int n_;
74 < };
75 < /**
76 < * @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp"
77 < */
78 < class CharmmTorsionType : public TorsionType{
79 <    public:
72 >  private:
73 >    int n_;
74 >  };
75 >  /**
76 >   * @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp"
77 >   */
78 >  class CharmmTorsionType : public TorsionType{
79 >  public:
80  
81 <        void setCharmmTorsionParameter(CharmmTorsionParameter param) {
81 >    void setCharmmTorsionParameter(CharmmTorsionParameter param) {
82  
83 <            assert(param.n >= 0 && param.n < 6);
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));
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 <        }
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 <        }
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);
103 >    virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi);
104  
105 <    private:
106 <        std::vector<CharmmTorsionParameter> parameter_;
107 < };
105 >  private:
106 >    std::vector<CharmmTorsionParameter> parameter_;
107 >  };
108    
109   } //end namespace oopse
110   #endif //TYPES_CHARMMTORSIONTYPE_HPP

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