| 48 |
|
|
| 49 |
|
/**@todo still a lot left to improve*/ |
| 50 |
|
void Bend::calcForce(RealType& angle, bool doParticlePot) { |
| 51 |
< |
Vector3d pos1 = atom1_->getPos(); |
| 52 |
< |
Vector3d pos2 = atom2_->getPos(); |
| 53 |
< |
Vector3d pos3 = atom3_->getPos(); |
| 51 |
> |
Vector3d pos1 = atoms_[0]->getPos(); |
| 52 |
> |
Vector3d pos2 = atoms_[1]->getPos(); |
| 53 |
> |
Vector3d pos3 = atoms_[2]->getPos(); |
| 54 |
|
|
| 55 |
|
Vector3d r21 = pos1 - pos2; |
| 56 |
|
RealType d21 = r21.length(); |
| 93 |
|
Vector3d force2 = force1 + force3; |
| 94 |
|
force2 *= -1.0; |
| 95 |
|
|
| 96 |
< |
atom1_->addFrc(force1); |
| 97 |
< |
atom2_->addFrc(force2); |
| 98 |
< |
atom3_->addFrc(force3); |
| 96 |
> |
atoms_[0]->addFrc(force1); |
| 97 |
> |
atoms_[1]->addFrc(force2); |
| 98 |
> |
atoms_[2]->addFrc(force3); |
| 99 |
|
|
| 100 |
|
if (doParticlePot) { |
| 101 |
< |
atom1_->addParticlePot(potential_); |
| 102 |
< |
atom2_->addParticlePot(potential_); |
| 103 |
< |
atom3_->addParticlePot(potential_); |
| 101 |
> |
atoms_[0]->addParticlePot(potential_); |
| 102 |
> |
atoms_[1]->addParticlePot(potential_); |
| 103 |
> |
atoms_[2]->addParticlePot(potential_); |
| 104 |
|
} |
| 105 |
|
|
| 106 |
|
angle = theta /M_PI * 180.0; |
