| 46 |
|
GhostTorsion::GhostTorsion(Atom *atom1, Atom *atom2, DirectionalAtom* ghostAtom, |
| 47 |
|
TorsionType *tt) : Torsion(atom1, atom2, ghostAtom, ghostAtom, tt) {} |
| 48 |
|
|
| 49 |
< |
void GhostTorsion::calcForce(double& angle) { |
| 49 |
> |
void GhostTorsion::calcForce(RealType& angle) { |
| 50 |
|
DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom3_); |
| 51 |
|
|
| 52 |
|
Vector3d pos1 = atom1_->getPos(); |
| 59 |
|
|
| 60 |
|
// Calculate the cross products and distances |
| 61 |
|
Vector3d A = cross(r21, r32); |
| 62 |
< |
double rA = A.length(); |
| 62 |
> |
RealType rA = A.length(); |
| 63 |
|
Vector3d B = cross(r32, r43); |
| 64 |
< |
double rB = B.length(); |
| 64 |
> |
RealType rB = B.length(); |
| 65 |
|
Vector3d C = cross(r32, A); |
| 66 |
< |
double rC = C.length(); |
| 66 |
> |
RealType rC = C.length(); |
| 67 |
|
|
| 68 |
|
A.normalize(); |
| 69 |
|
B.normalize(); |
| 70 |
|
C.normalize(); |
| 71 |
|
|
| 72 |
|
// Calculate the sin and cos |
| 73 |
< |
double cos_phi = dot(A, B) ; |
| 73 |
> |
RealType cos_phi = dot(A, B) ; |
| 74 |
|
|
| 75 |
< |
double dVdcosPhi; |
| 75 |
> |
RealType dVdcosPhi; |
| 76 |
|
torsionType_->calcForce(cos_phi, potential_, dVdcosPhi); |
| 77 |
|
|
| 78 |
|
Vector3d dcosdA = (cos_phi * A - B) /rA; |
