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root/group/trunk/OOPSE-4/src/types/OplsTorsionType.hpp
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Comparing trunk/OOPSE-4/src/types/OplsTorsionType.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 62 | Line 62 | namespace oopse {
62  
63    public:
64  
65 <    OplsTorsionType(double v0, double v1, double v2, double v3) :  PolynomialTorsionType(){
65 >    OplsTorsionType(RealType v0, RealType v1, RealType v2, RealType v3) :  PolynomialTorsionType(){
66  
67        //convert OPLS Torsion Type to Polynomial Torsion type
68 <      double c0 = v0 + v2 + 0.5*(v1 + v3);
69 <      double c1 = 0.5 *(3*v3- v1);
70 <      double c2 = -v2;
71 <      double c3 = -2.0* v3;
68 >      RealType c0 = v0 + v2 + 0.5*(v1 + v3);
69 >      RealType c1 = 0.5 *(3*v3- v1);
70 >      RealType c2 = -v2;
71 >      RealType c3 = -2.0* v3;
72  
73        setCoefficient(0, c0);
74        setCoefficient(1, c1);
# Line 80 | Line 80 | namespace oopse {
80  
81    private:
82          
83 <    double v0_;
84 <    double v1_;
85 <    double v2_;
86 <    double v3_;
83 >    RealType v0_;
84 >    RealType v1_;
85 >    RealType v2_;
86 >    RealType v3_;
87          
88    };
89  

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