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root/group/trunk/OOPSE-3.0/src/types/CubicBondType.hpp
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Comparing trunk/OOPSE-3.0/src/types/CubicBondType.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/BondType.hpp"
53  
54   namespace oopse {
55 < /**
56 < * @class CubicBondType
57 < * @todo document
58 < */
59 < class CubicBondType : public BondType {
55 >  /**
56 >   * @class CubicBondType
57 >   * @todo document
58 >   */
59 >  class CubicBondType : public BondType {
60  
61 <    public:
61 >  public:
62  
63 <        CubicBondType(double r0, double k3, double k2, double k1, double k0)
64 <            : BondType(r0), k3_(k3), k2_(k2),  k1_(k1), k0_(k0){
65 <        }
63 >    CubicBondType(double r0, double k3, double k2, double k1, double k0)
64 >      : BondType(r0), 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;
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 <        }
73 >    }
74  
75 <        void getForceConstant(double& k3, double& k2, double& k1, double& k0) {
76 <            k3 = k3_;
77 <            k2  = k2_;
78 <            k1 = k1_;
79 <            k0 = k0_;
80 <        }
75 >    void getForceConstant(double& k3, double& k2, double& k1, double& k0) {
76 >      k3 = k3_;
77 >      k2  = k2_;
78 >      k1 = k1_;
79 >      k0 = k0_;
80 >    }
81  
82 <        virtual void calcForce(double r, double& V, double& dVdr) {
83 <            double dr =  r- r0;
84 <            double dr2 = dr * dr;
85 <            double dr3 = dr2 * dr;
82 >    virtual void calcForce(double r, double& V, double& dVdr) {
83 >      double dr =  r- r0;
84 >      double dr2 = dr * dr;
85 >      double dr3 = dr2 * dr;
86              
87 <            V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3;
88 <            dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2;            
89 <        }
87 >      V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3;
88 >      dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2;            
89 >    }
90          
91 <    private:
91 >  private:
92  
93 <        double k3_;
94 <        double k2_;
95 <        double k1_;
96 <        double k0_;
93 >    double k3_;
94 >    double k2_;
95 >    double k1_;
96 >    double k0_;
97  
98 < };
98 >  };
99  
100   }//end namespace oopse
101   #endif //TYPES_CUBICBONDTYPE_HPP

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