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); |
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 |
|
|