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 |
|
} |