35 |
|
* |
36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
225 |
|
} |
226 |
|
|
227 |
|
Snapshot* BlockSnapshotManager::loadFrame(int frame){ |
228 |
< |
Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, |
228 |
> |
Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, |
229 |
|
getStorageLayout()); |
230 |
|
snapshot->setID(frame); |
231 |
|
snapshot->clearDerivedProperties(); |
232 |
|
|
233 |
– |
/** @todo fixed me */ |
233 |
|
currentSnapshot_ = snapshot; |
234 |
|
reader_->readFrame(frame); |
235 |
|
|