35 |
|
double cos_phi = dot(A, B) ; |
36 |
|
double sin_phi = dot(C, B); |
37 |
|
|
38 |
– |
double phi = -atan2(sin_phi, cos_phi); |
39 |
– |
|
38 |
|
double dVdPhi; |
39 |
< |
torsionType_->calcForce(phi, potential_, dVdPhi); |
39 |
> |
torsionType_->calcForce(cos_phi, sin_phi, potential_, dVdPhi); |
40 |
|
|
41 |
|
Vector3d f1; |
42 |
|
Vector3d f2; |
66 |
|
Vector3d dsindB = (sin_phi * B - C) /rB; |
67 |
|
Vector3d dsindC = (sin_phi * C - B) /rC; |
68 |
|
|
69 |
< |
f1.x = dVdsinPhi*((r23.y*r23.y + r23.z*r23.z)*dsindC.x - r23.x*r23.y*dsindC.y - r23.x*r23.z*dsindC.z); |
69 |
> |
f1.x() = dVdsinPhi*((r23.y()*r23.y() + r23.z()*r23.z())*dsindC.x() - r23.x()*r23.y()*dsindC.y() - r23.x()*r23.z()*dsindC.z()); |
70 |
|
|
71 |
< |
f1.y = dVdsinPhi*((r23.z*r23.z + r23.x*r23.x)*dsindC.y - r23.y*r23.z*dsindC.z - r23.y*r23.x*dsindC.x); |
71 |
> |
f1.y() = dVdsinPhi*((r23.z()*r23.z() + r23.x()*r23.x())*dsindC.y() - r23.y()*r23.z()*dsindC.z() - r23.y()*r23.x()*dsindC.x()); |
72 |
|
|
73 |
< |
f1.z = dVdsinPhi*((r23.x*r23.x + r23.y*r23.y)*dsindC.z - r23.z*r23.x*dsindC.x - r23.z*r23.y*dsindC.y); |
73 |
> |
f1.z() = dVdsinPhi*((r23.x()*r23.x() + r23.y()*r23.y())*dsindC.z() - r23.z()*r23.x()*dsindC.x() - r23.z()*r23.y()*dsindC.y()); |
74 |
|
|
75 |
< |
f2.x = dVdsinPhi*(-(r23.y*r12.y + r23.z*r12.z)*dsindC.x + (2.0*r23.x*r12.y - r12.x*r23.y)*dsindC.y |
76 |
< |
+ (2.0*r23.x*r12.z - r12.x*r23.z)*dsindC.z + dsindB.z*r34.y - dsindB.y*r34.z); |
75 |
> |
f2.x() = dVdsinPhi*(-(r23.y()*r12.y() + r23.z()*r12.z())*dsindC.x() + (2.0*r23.x()*r12.y() - r12.x()*r23.y())*dsindC.y() |
76 |
> |
+ (2.0*r23.x()*r12.z() - r12.x()*r23.z())*dsindC.z() + dsindB.z()*r34.y() - dsindB.y()*r34.z()); |
77 |
|
|
78 |
< |
f2.y = dVdsinPhi*(-(r23.z*r12.z + r23.x*r12.x)*dsindC.y + (2.0*r23.y*r12.z - r12.y*r23.z)*dsindC.z |
79 |
< |
+ (2.0*r23.y*r12.x - r12.y*r23.x)*dsindC.x + dsindB.x*r34.z - dsindB.z*r34.x); |
78 |
> |
f2.y() = dVdsinPhi*(-(r23.z()*r12.z() + r23.x()*r12.x())*dsindC.y() + (2.0*r23.y()*r12.z() - r12.y()*r23.z())*dsindC.z() |
79 |
> |
+ (2.0*r23.y()*r12.x() - r12.y()*r23.x())*dsindC.x() + dsindB.x()*r34.z() - dsindB.z()*r34.x()); |
80 |
|
|
81 |
< |
f2.z = dVdsinPhi*(-(r23.x*r12.x + r23.y*r12.y)*dsindC.z + (2.0*r23.z*r12.x - r12.z*r23.x)*dsindC.x |
82 |
< |
+(2.0*r23.z*r12.y - r12.z*r23.y)*dsindC.y + dsindB.y*r34.x - dsindB.x*r34.y); |
81 |
> |
f2.z() = dVdsinPhi*(-(r23.x()*r12.x() + r23.y()*r12.y())*dsindC.z() + (2.0*r23.z()*r12.x() - r12.z()*r23.x())*dsindC.x() |
82 |
> |
+(2.0*r23.z()*r12.y() - r12.z()*r23.y())*dsindC.y() + dsindB.y()*r34.x() - dsindB.x()*r34.y()); |
83 |
|
|
84 |
|
f3 = dVdsinPhi * cross(dsindB, r23); |
85 |
|
|