| 157 |
|
|
| 158 |
|
removeComDrift(); |
| 159 |
|
// Remove angular drift if we are not using periodic boundary conditions. |
| 160 |
< |
if(simParams->getPBC()) removeAngularDrift(); |
| 160 |
> |
if(!simParams->getUsePeriodicBoundaryConditions()) removeAngularDrift(); |
| 161 |
|
|
| 162 |
|
} |
| 163 |
|
|
| 202 |
|
|
| 203 |
|
info_->getInertiaTensor(inertiaTensor,angularMomentum); |
| 204 |
|
// We now need the inverse of the inertia tensor. |
| 205 |
< |
|
| 205 |
> |
/* |
| 206 |
|
std::cerr << "Angular Momentum before is " |
| 207 |
< |
<< angularMomentum << std::endl; |
| 208 |
< |
|
| 207 |
> |
<< angularMomentum << std::endl; |
| 208 |
> |
std::cerr << "Inertia Tensor before is " |
| 209 |
> |
<< inertiaTensor << std::endl; |
| 210 |
> |
*/ |
| 211 |
|
|
| 212 |
< |
inertiaTensor.inverse(); |
| 213 |
< |
|
| 214 |
< |
|
| 212 |
> |
inertiaTensor =inertiaTensor.inverse(); |
| 213 |
> |
/* |
| 214 |
> |
std::cerr << "Inertia Tensor after inverse is " |
| 215 |
> |
<< inertiaTensor << std::endl; |
| 216 |
> |
*/ |
| 217 |
|
omega = inertiaTensor*angularMomentum; |
| 218 |
|
|
| 219 |
|
SimInfo::MoleculeIterator i; |
| 235 |
|
} |
| 236 |
|
|
| 237 |
|
angularMomentum = info_->getAngularMomentum(); |
| 238 |
+ |
/* |
| 239 |
|
std::cerr << "Angular Momentum after is " |
| 240 |
|
<< angularMomentum << std::endl; |
| 241 |
< |
|
| 241 |
> |
*/ |
| 242 |
|
|
| 243 |
|
} |
| 244 |
|
|
