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root/group/trunk/OOPSE-4/src/types/CubicBondType.hpp
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Comparing trunk/OOPSE-4/src/types/CubicBondType.hpp (file contents):
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 2759 by tim, Wed May 17 21:51:42 2006 UTC

# Line 60 | Line 60 | namespace oopse {
60  
61    public:
62  
63 <    CubicBondType(double r0, double k3, double k2, double k1, double k0)
63 >    CubicBondType(RealType r0, RealType k3, RealType k2, RealType k1, RealType 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) {
67 >    void setForceConstant(RealType k3, RealType k2, RealType k1, RealType k0) {
68        k3_ = k3;
69        k2_ = k2;
70        k1_ = k1;
# Line 72 | Line 72 | namespace oopse {
72  
73      }
74  
75 <    void getForceConstant(double& k3, double& k2, double& k1, double& k0) {
75 >    void getForceConstant(RealType& k3, RealType& k2, RealType& k1, RealType& 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(RealType r, RealType& V, RealType& dVdr) {
83 >      RealType dr =  r- r0;
84 >      RealType dr2 = dr * dr;
85 >      RealType dr3 = dr2 * dr;
86              
87        V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3;
88        dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2;            
# Line 90 | Line 90 | namespace oopse {
90          
91    private:
92  
93 <    double k3_;
94 <    double k2_;
95 <    double k1_;
96 <    double k0_;
93 >    RealType k3_;
94 >    RealType k2_;
95 >    RealType k1_;
96 >    RealType k0_;
97  
98    };
99  

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