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root/group/trunk/OOPSE-3.0/src/types/QuarticTorsionType.hpp
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Comparing trunk/OOPSE-3.0/src/types/QuarticTorsionType.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 QuarticTorsionType
57 < * @todo document
58 < */
59 < class QuarticTorsionType : public TorsionType {
55 >  /**
56 >   * @class QuarticTorsionType
57 >   * @todo document
58 >   */
59 >  class QuarticTorsionType : public TorsionType {
60  
61 <    public:
61 >  public:
62          
63          
64 <        QuarticTorsionType(double k4, double k3, double k2, double k1, double k0)
65 <            : k4_(k4), k3_(k3), k2_(k2),  k1_(k1), k0_(k0){
66 <        }
64 >    QuarticTorsionType(double k4, double k3, double k2, double k1, double k0)
65 >      : k4_(k4), k3_(k3), k2_(k2),  k1_(k1), k0_(k0){
66 >      }
67  
68 <        void setForceConstant(double k4, double k3, double k2, double k1, double k0) {
69 <            k4_ = k4;
70 <            k3_ = k3;
71 <            k2_ = k2;
72 <            k1_ = k1;
73 <            k0_ = k0;
68 >    void setForceConstant(double k4, double k3, double k2, double k1, double k0) {
69 >      k4_ = k4;
70 >      k3_ = k3;
71 >      k2_ = k2;
72 >      k1_ = k1;
73 >      k0_ = k0;
74  
75 <        }
75 >    }
76  
77 <        void getForceConstant(double& k4, double& k3, double& k2, double& k1, double& k0) {
78 <            k4 = k4_;
79 <            k3 = k3_;
80 <            k2  = k2_;
81 <            k1 = k1_;
82 <            k0 = k0_;
83 <        }
77 >    void getForceConstant(double& k4, double& k3, double& k2, double& k1, double& k0) {
78 >      k4 = k4_;
79 >      k3 = k3_;
80 >      k2  = k2_;
81 >      k1 = k1_;
82 >      k0 = k0_;
83 >    }
84  
85 <        virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi){
86 <            double cosPhi2 = cosPhi * cosPhi;
87 <            double cosPhi3 = cosPhi2 * cosPhi;
88 <            double cosPhi4 = cosPhi3 * cosPhi;
85 >    virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi){
86 >      double cosPhi2 = cosPhi * cosPhi;
87 >      double cosPhi3 = cosPhi2 * cosPhi;
88 >      double cosPhi4 = cosPhi3 * cosPhi;
89              
90 <            V =k0_ + k1_ * cosPhi + k2_*cosPhi2 + k3_*cosPhi3 + k4_*cosPhi4;
91 <            dVdPhi = k1_ + 2.0*k2_ * cosPhi + 3.0 * k3_*cosPhi2 + 4.0*k4_*cosPhi3;            
92 <        }        
90 >      V =k0_ + k1_ * cosPhi + k2_*cosPhi2 + k3_*cosPhi3 + k4_*cosPhi4;
91 >      dVdPhi = k1_ + 2.0*k2_ * cosPhi + 3.0 * k3_*cosPhi2 + 4.0*k4_*cosPhi3;            
92 >    }        
93          
94 <    private:
95 <        double k4_;
96 <        double k3_;
97 <        double k2_;
98 <        double k1_;
99 <        double k0_;
94 >  private:
95 >    double k4_;
96 >    double k3_;
97 >    double k2_;
98 >    double k1_;
99 >    double k0_;
100  
101 < };
101 >  };
102  
103   }//end namespace oopse
104   #endif //TYPES_QUADRATICTORSIONTYPE_HPP

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