| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
#include <algorithm> |
| 43 |
|
#include "brains/BlockSnapshotManager.hpp" |
| 71 |
|
|
| 72 |
|
// total number of frames that can fit in memory |
| 73 |
|
//RealType frameCapacity = avaliablePhysMem / bytesPerFrame; |
| 74 |
< |
RealType frameCapacity = memSize_ / bytesPerFrame; |
| 74 |
> |
RealType frameCapacity = (RealType) memSize_ / (RealType) bytesPerFrame; |
| 75 |
|
|
| 76 |
|
// number of frames in each block given the need to hold multiple blocks |
| 77 |
|
// in memory at the same time: |
| 151 |
|
//if number of active blocks is less than the block capacity, just load it |
| 152 |
|
internalLoad(block); |
| 153 |
|
loadSuccess = true; |
| 154 |
< |
} else if (hasZeroRefBlock() > 0) { |
| 154 |
> |
} else if ( hasZeroRefBlock() ) { |
| 155 |
|
//if already reach the block capacity, need to unload a block with 0 reference |
| 156 |
|
int zeroRefBlock = getFirstZeroRefBlock(); |
| 157 |
|
assert(zeroRefBlock != -1); |
| 227 |
|
Snapshot* BlockSnapshotManager::loadFrame(int frame){ |
| 228 |
|
Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, getStorageLayout()); |
| 229 |
|
snapshot->setID(frame); |
| 230 |
+ |
snapshot->clearDerivedProperties(); |
| 231 |
|
|
| 232 |
|
/** @todo fixed me */ |
| 233 |
|
Snapshot* oldSnapshot = currentSnapshot_; |
