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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
| 9 |
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* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
| 11 |
< |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
< |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
< |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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< |
* |
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* 2. Redistributions of source code must retain the above copyright |
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> |
* 1. Redistributions of source code must retain the above copyright |
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|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
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* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
| 14 |
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* documentation and/or other materials provided with the |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
| 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, 234107 (2008). |
| 39 |
+ |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#ifndef BRAINS_BLOCKSNAPSHOTMANAGER_HPP |
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#define BRAINS_BLOCKSNAPSHOTMANAGER_HPP |
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#include <vector> |
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|
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#include "brains/SnapshotManager.hpp" |
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namespace oopse { |
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> |
namespace OpenMD { |
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|
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class SimInfo; |
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class DumpReader; |
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class BlockSnapshotManager : public SnapshotManager{ |
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|
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public: |
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BlockSnapshotManager(SimInfo* info, const std::string& filename, int storageLayout, int blockCapacity = 2); |
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> |
BlockSnapshotManager(SimInfo* info, const std::string& filename, int storageLayout, long long int memSize, int blockCapacity = 2); |
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~BlockSnapshotManager(); |
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|
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virtual Snapshot* getSnapshot(int id) { return snapshots_[id]; } |
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> |
virtual Snapshot* getSnapshot(int id); |
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|
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|
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/** Returns number of snapshot blocks in this BlockSnapshotManager*/ |
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|
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|
SimInfo* info_; |
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int blockCapacity_; |
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+ |
long long int memSize_; |
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|
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std::vector<Snapshot*> snapshots_; |
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std::vector<SnapshotBlock> blocks_; |
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|
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int nAtoms_; |
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int nRigidBodies_; |
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+ |
int nCutoffGroups_; |
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|
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DumpReader* reader_; |
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|
int nframes_; |
