43 |
|
// to do that, we first need to figure out whether the |
44 |
|
// sin or cos form will be more stable. For this, |
45 |
|
// just look at the value of phi |
46 |
< |
if (fabs(sin_phi) > 0.1) { |
46 |
> |
//if (fabs(sin_phi) > 0.1) { |
47 |
|
// use the sin version to avoid 1/cos terms |
48 |
|
|
49 |
|
Vector3d dcosdA = (cos_phi * A - B) /rA; |
53 |
|
|
54 |
|
f1 = dVdcosPhi * cross(r32, dcosdA); |
55 |
|
f2 = dVdcosPhi * ( cross(r43, dcosdB) - cross(r21, dcosdA)); |
56 |
< |
f3 = dVdcosPhi * cross(r32, dcosdB); |
56 |
> |
f3 = dVdcosPhi * cross(dcosdB, r32); |
57 |
|
|
58 |
< |
} else { |
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; |
63 |
< |
Vector3d dsindB = (sin_phi * B - C) /rB; |
64 |
< |
Vector3d dsindC = (sin_phi * C - B) /rC; |
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*((r32.y()*r32.y() + r32.z()*r32.z())*dsindC.x() - r32.x()*r32.y()*dsindC.y() - r32.x()*r32.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*((r32.z()*r32.z() + r32.x()*r32.x())*dsindC.y() - r32.y()*r32.z()*dsindC.z() - r32.y()*r32.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*((r32.x()*r32.x() + r32.y()*r32.y())*dsindC.z() - r32.z()*r32.x()*dsindC.x() - r32.z()*r32.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*(-(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()); |
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*(-(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()); |
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*(-(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()); |
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, r32); |
81 |
> |
//f3 = dVdsinPhi * cross(r32, dsindB); |
82 |
|
|
83 |
< |
} |
83 |
> |
//} |
84 |
|
|
85 |
|
atom1_->addFrc(f1); |
86 |
|
atom2_->addFrc(f2 - f1); |