| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 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 |
|
*/ |
| 42 |
|
#ifndef BRAINS_BLOCKSNAPSHOTMANAGER_HPP |
| 43 |
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#define BRAINS_BLOCKSNAPSHOTMANAGER_HPP |
| 58 |
|
class BlockSnapshotManager : public SnapshotManager{ |
| 59 |
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|
| 60 |
|
public: |
| 61 |
< |
BlockSnapshotManager(SimInfo* info, const std::string& filename, int storageLayout, int blockCapacity = 2); |
| 61 |
> |
BlockSnapshotManager(SimInfo* info, const std::string& filename, int storageLayout, long long int memSize, int blockCapacity = 2); |
| 62 |
|
~BlockSnapshotManager(); |
| 63 |
|
|
| 64 |
|
virtual Snapshot* getSnapshot(int id); |
| 110 |
|
|
| 111 |
|
SimInfo* info_; |
| 112 |
|
int blockCapacity_; |
| 113 |
+ |
long long int memSize_; |
| 114 |
|
|
| 115 |
|
std::vector<Snapshot*> snapshots_; |
| 116 |
|
std::vector<SnapshotBlock> blocks_; |
| 119 |
|
|
| 120 |
|
int nAtoms_; |
| 121 |
|
int nRigidBodies_; |
| 122 |
+ |
int nCutoffGroups_; |
| 123 |
|
|
| 124 |
|
DumpReader* reader_; |
| 125 |
|
int nframes_; |