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root/group/trunk/OOPSE-2.0/src/types/CubicTorsionType.hpp
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Comparing trunk/OOPSE-2.0/src/types/CubicTorsionType.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 52 | Line 52 | namespace oopse {
52   #include "types/TorsionType.hpp"
53  
54   namespace oopse {
55 < /**
56 < * @class CubicTorsionType
57 < * @todo document
58 < */
59 < class CubicTorsionType : public TorsionType {
55 >  /**
56 >   * @class CubicTorsionType
57 >   * @todo document
58 >   */
59 >  class CubicTorsionType : public TorsionType {
60  
61 <    public:
61 >  public:
62  
63 <        CubicTorsionType(double k3, double k2, double k1, double k0)
64 <            : k3_(k3), k2_(k2),  k1_(k1), k0_(k0){
65 <        }
63 >    CubicTorsionType(double k3, double k2, double k1, double k0)
64 >      : k3_(k3), k2_(k2),  k1_(k1), k0_(k0){
65 >      }
66  
67 <        void setForceConstant(double k3, double k2, double k1, double k0) {
68 <            k3_ = k3;
69 <            k2_ = k2;
70 <            k1_ = k1;
71 <            k0_ = k0;
72 <        }
67 >    void setForceConstant(double k3, double k2, double k1, double k0) {
68 >      k3_ = k3;
69 >      k2_ = k2;
70 >      k1_ = k1;
71 >      k0_ = k0;
72 >    }
73  
74 <        void getForceConstant(double& k3, double& k2, double& k1, double& k0) {
75 <            k3 = k3_;
76 <            k2  = k2_;
77 <            k1 = k1_;
78 <            k0 = k0_;
79 <        }
74 >    void getForceConstant(double& k3, double& k2, double& k1, double& k0) {
75 >      k3 = k3_;
76 >      k2  = k2_;
77 >      k1 = k1_;
78 >      k0 = k0_;
79 >    }
80  
81 <        virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi){
82 <            double cosPhi2 = cosPhi * cosPhi;
83 <            double cosPhi3 = cosPhi2 * cosPhi;
81 >    virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi){
82 >      double cosPhi2 = cosPhi * cosPhi;
83 >      double cosPhi3 = cosPhi2 * cosPhi;
84              
85 <            V =k0_ + k1_ * cosPhi + k2_*cosPhi2 + k3_*cosPhi3;
86 <            dVdPhi = k1_ + 2.0*k2_ * cosPhi + 3.0 * k3_*cosPhi2;    
87 <            dVdPhi *= -sinPhi;
88 <        }
85 >      V =k0_ + k1_ * cosPhi + k2_*cosPhi2 + k3_*cosPhi3;
86 >      dVdPhi = k1_ + 2.0*k2_ * cosPhi + 3.0 * k3_*cosPhi2;    
87 >      dVdPhi *= -sinPhi;
88 >    }
89          
90 <    private:
90 >  private:
91  
92 <        double k3_;
93 <        double k2_;
94 <        double k1_;
95 <        double k0_;
92 >    double k3_;
93 >    double k2_;
94 >    double k1_;
95 >    double k0_;
96  
97 < };
97 >  };
98  
99   }//end namespace oopse
100   #endif //TYPES_CUBICTORSIONTYPE_HPP

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