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root/group/trunk/OOPSE-4/src/types/CubicTorsionType.hpp
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Comparing trunk/OOPSE-4/src/types/CubicTorsionType.hpp (file contents):
Revision 2448 by tim, Wed Nov 16 23:10:02 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 <    CubicTorsionType(double k3, double k2, double k1, double k0)
63 >    CubicTorsionType(RealType k3, RealType k2, RealType k1, RealType k0)
64        : 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;
71        k0_ = k0;
72      }
73  
74 <    void getForceConstant(double& k3, double& k2, double& k1, double& k0) {
74 >    void getForceConstant(RealType& k3, RealType& k2, RealType& k1, RealType& k0) {
75        k3 = k3_;
76        k2  = k2_;
77        k1 = k1_;
78        k0 = k0_;
79      }
80  
81 <    virtual void calcForce(double cosPhi, double& V, double& dVdCosPhi){
82 <      double cosPhi2 = cosPhi * cosPhi;
83 <      double cosPhi3 = cosPhi2 * cosPhi;
81 >    virtual void calcForce(RealType cosPhi, RealType& V, RealType& dVdCosPhi){
82 >      RealType cosPhi2 = cosPhi * cosPhi;
83 >      RealType cosPhi3 = cosPhi2 * cosPhi;
84              
85        V =k0_ + k1_ * cosPhi + k2_*cosPhi2 + k3_*cosPhi3;
86        dVdCosPhi = k1_ + 2.0*k2_ * cosPhi + 3.0 * k3_*cosPhi2;    
# Line 88 | Line 88 | namespace oopse {
88          
89    private:
90  
91 <    double k3_;
92 <    double k2_;
93 <    double k1_;
94 <    double k0_;
91 >    RealType k3_;
92 >    RealType k2_;
93 >    RealType k1_;
94 >    RealType k0_;
95  
96    };
97  

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