12 |
|
Vector3d pos3 = atom3_->getPos(); |
13 |
|
Vector3d pos4 = atom4_->getPos(); |
14 |
|
|
15 |
< |
Vector3d r12 = pos1 - pos2; |
16 |
< |
Vector3d r23 = pos2 - pos3; |
17 |
< |
Vector3d r34 = pos3 - pos4; |
15 |
> |
Vector3d r21 = pos1 - pos2; |
16 |
> |
Vector3d r32 = pos2 - pos3; |
17 |
> |
Vector3d r43 = pos3 - pos4; |
18 |
|
|
19 |
|
// Calculate the cross products and distances |
20 |
< |
Vector3d A = cross(r12, r23); |
20 |
> |
Vector3d A = cross(r21, r32); |
21 |
|
double rA = A.length(); |
22 |
< |
Vector3d B = cross(r23, r34); |
22 |
> |
Vector3d B = cross(r32, r43); |
23 |
|
double rB = B.length(); |
24 |
< |
Vector3d C = cross(r23, A); |
24 |
> |
Vector3d C = cross(r32, A); |
25 |
|
double rC = C.length(); |
26 |
|
|
27 |
|
A.normalize(); |
49 |
|
Vector3d dcosdA = (cos_phi * A - B) /rA; |
50 |
|
Vector3d dcosdB = (cos_phi * B - A) /rB; |
51 |
|
|
52 |
< |
double dVdcosPhi = dVdPhi / sin_phi; |
52 |
> |
double dVdcosPhi = -dVdPhi / sin_phi; |
53 |
|
|
54 |
< |
f1 = dVdcosPhi * cross(r23, dcosdA); |
55 |
< |
f2 = dVdcosPhi * ( cross(r34, dcosdB) - cross(r12, dcosdA)); |
56 |
< |
f3 = dVdcosPhi * cross(r23, dcosdB); |
54 |
> |
f1 = dVdcosPhi * cross(r32, dcosdA); |
55 |
> |
f2 = dVdcosPhi * ( cross(r43, dcosdB) - cross(r21, dcosdA)); |
56 |
> |
f3 = dVdcosPhi * cross(r32, dcosdB); |
57 |
|
|
58 |
|
} else { |
59 |
|
// This angle is closer to 0 or 180 than it is to |
60 |
|
// 90, so use the cos version to avoid 1/sin terms |
61 |
|
|
62 |
< |
double dVdsinPhi = -dVdPhi /cos_phi; |
62 |
> |
double dVdsinPhi = dVdPhi /cos_phi; |
63 |
|
Vector3d dsindB = (sin_phi * B - C) /rB; |
64 |
|
Vector3d dsindC = (sin_phi * C - B) /rC; |
65 |
|
|
66 |
< |
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()); |
66 |
> |
f1.x() = dVdsinPhi*((r32.y()*r32.y() + r32.z()*r32.z())*dsindC.x() - r32.x()*r32.y()*dsindC.y() - r32.x()*r32.z()*dsindC.z()); |
67 |
|
|
68 |
< |
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()); |
68 |
> |
f1.y() = dVdsinPhi*((r32.z()*r32.z() + r32.x()*r32.x())*dsindC.y() - r32.y()*r32.z()*dsindC.z() - r32.y()*r32.x()*dsindC.x()); |
69 |
|
|
70 |
< |
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()); |
70 |
> |
f1.z() = dVdsinPhi*((r32.x()*r32.x() + r32.y()*r32.y())*dsindC.z() - r32.z()*r32.x()*dsindC.x() - r32.z()*r32.y()*dsindC.y()); |
71 |
|
|
72 |
< |
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() |
73 |
< |
+ (2.0*r23.x()*r12.z() - r12.x()*r23.z())*dsindC.z() + dsindB.z()*r34.y() - dsindB.y()*r34.z()); |
72 |
> |
f2.x() = dVdsinPhi*(-(r32.y()*r21.y() + r32.z()*r21.z())*dsindC.x() + (2.0*r32.x()*r21.y() - r21.x()*r32.y())*dsindC.y() |
73 |
> |
+ (2.0*r32.x()*r21.z() - r21.x()*r32.z())*dsindC.z() + dsindB.z()*r43.y() - dsindB.y()*r43.z()); |
74 |
|
|
75 |
< |
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() |
76 |
< |
+ (2.0*r23.y()*r12.x() - r12.y()*r23.x())*dsindC.x() + dsindB.x()*r34.z() - dsindB.z()*r34.x()); |
75 |
> |
f2.y() = dVdsinPhi*(-(r32.z()*r21.z() + r32.x()*r21.x())*dsindC.y() + (2.0*r32.y()*r21.z() - r21.y()*r32.z())*dsindC.z() |
76 |
> |
+ (2.0*r32.y()*r21.x() - r21.y()*r32.x())*dsindC.x() + dsindB.x()*r43.z() - dsindB.z()*r43.x()); |
77 |
|
|
78 |
< |
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() |
79 |
< |
+(2.0*r23.z()*r12.y() - r12.z()*r23.y())*dsindC.y() + dsindB.y()*r34.x() - dsindB.x()*r34.y()); |
78 |
> |
f2.z() = dVdsinPhi*(-(r32.x()*r21.x() + r32.y()*r21.y())*dsindC.z() + (2.0*r32.z()*r21.x() - r21.z()*r32.x())*dsindC.x() |
79 |
> |
+(2.0*r32.z()*r21.y() - r21.z()*r32.y())*dsindC.y() + dsindB.y()*r43.x() - dsindB.x()*r43.y()); |
80 |
|
|
81 |
< |
f3 = dVdsinPhi * cross(dsindB, r23); |
81 |
> |
f3 = dVdsinPhi * cross(dsindB, r32); |
82 |
|
|
83 |
|
} |
84 |
|
|