| 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); |
