| 73 |
|
|
| 74 |
|
RealType firstDerivative; |
| 75 |
|
|
| 76 |
< |
bendType_->calcForce(theta, firstDerivative, potential_); |
| 76 |
> |
bendType_->calcForce(theta, potential_, firstDerivative); |
| 77 |
|
|
| 78 |
|
RealType sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
| 79 |
|
|
| 89 |
|
atom1_->addFrc(force1); |
| 90 |
|
ghostAtom->addFrc(-force1); |
| 91 |
|
/**@todo test correctness */ |
| 92 |
< |
ghostAtom->addTrq(cross(r32, force3) ); |
| 93 |
< |
|
| 92 |
> |
ghostAtom->addTrq(cross(r32, force3) ); |
| 93 |
> |
|
| 94 |
> |
atom1_->addParticlePot(potential_); |
| 95 |
> |
ghostAtom->addParticlePot(potential_); |
| 96 |
> |
|
| 97 |
|
angle = theta /M_PI * 180.0; |
| 98 |
|
|
| 99 |
|
} |