| 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 |
|
*/ |
| 76 |
|
// number of frames in each block given the need to hold multiple blocks |
| 77 |
|
// in memory at the same time: |
| 78 |
|
nSnapshotPerBlock_ = int(frameCapacity) / blockCapacity_; |
| 79 |
+ |
if (nSnapshotPerBlock_ <= 0) { |
| 80 |
+ |
std::cerr << "not enough memory to hold two configs!" << std::endl; |
| 81 |
+ |
} |
| 82 |
|
reader_ = new DumpReader(info, filename); |
| 83 |
|
nframes_ = reader_->getNFrames(); |
| 84 |
|
int nblocks = nframes_ / nSnapshotPerBlock_; |
| 228 |
|
} |
| 229 |
|
|
| 230 |
|
Snapshot* BlockSnapshotManager::loadFrame(int frame){ |
| 231 |
< |
Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, getStorageLayout()); |
| 231 |
> |
Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, |
| 232 |
> |
getStorageLayout()); |
| 233 |
|
snapshot->setID(frame); |
| 234 |
|
snapshot->clearDerivedProperties(); |
| 235 |
|
|
| 232 |
– |
/** @todo fixed me */ |
| 233 |
– |
Snapshot* oldSnapshot = currentSnapshot_; |
| 236 |
|
currentSnapshot_ = snapshot; |
| 237 |
|
reader_->readFrame(frame); |
| 238 |
|
|
| 237 |
– |
// What was this for? It doesn't make sense! |
| 238 |
– |
//currentSnapshot_ = oldSnapshot; |
| 239 |
– |
|
| 239 |
|
return snapshot; |
| 240 |
|
} |
| 241 |
|
|
