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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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* |
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< |
* 1. Acknowledgement of the program authors must be made in any |
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< |
* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
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< |
* 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," |
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< |
* 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. |
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* |
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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 |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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+ |
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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+ |
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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+ |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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#include <algorithm> |
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#include "brains/BlockSnapshotManager.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "io/DumpReader.hpp" |
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|
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< |
namespace oopse { |
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> |
namespace OpenMD { |
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BlockSnapshotManager::BlockSnapshotManager(SimInfo* info, const std::string& filename, |
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int storageLayout, int blockCapacity) |
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: SnapshotManager(storageLayout), info_(info), blockCapacity_(blockCapacity), |
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|
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nAtoms_ = info->getNGlobalAtoms(); |
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nRigidBodies_ = info->getNGlobalRigidBodies(); |
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+ |
nCutoffGroups_ = info->getNCutoffGroups(); |
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|
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RealType physMem = physmem_total(); |
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RealType rssMem = residentMem(); |
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std::cout << "-----------------------------------------------------"<<std::endl; |
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std::cout << "BlockSnapshotManager memory report:" << std::endl; |
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std::cout << "\n"; |
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< |
std::cout << " Physical Memory available:\t" << (unsigned long)physMem << " bytes" <<std::endl; |
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< |
std::cout << " Resident Memory in use:\t" << (unsigned long)rssMem << " bytes" <<std::endl; |
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< |
std::cout << "Memory available for OOPSE:\t" << (unsigned long)avaliablePhysMem << " bytes" <<std::endl; |
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< |
std::cout << " Bytes per StuntDouble:\t" << (unsigned long)bytesPerStuntDouble <<std::endl; |
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< |
std::cout << " Bytes per Frame:\t" << (unsigned long)bytesPerFrame <<std::endl; |
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< |
std::cout << " Frame Capacity:\t" << (unsigned long)frameCapacity <<std::endl; |
| 98 |
< |
std::cout << " Frames in trajectory:\t" << (unsigned long)nframes_ <<std::endl; |
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< |
std::cout << " Snapshots per Block:\t" << (unsigned long)nSnapshotPerBlock_ <<std::endl; |
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< |
std::cout << " Total number of Blocks:\t" << (unsigned long)nblocks << std::endl; |
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> |
std::cout << " Physical Memory available:\t" << (unsigned long)physMem << " bytes" <<std::endl; |
| 93 |
> |
std::cout << " Resident Memory in use:\t" << (unsigned long)rssMem << " bytes" <<std::endl; |
| 94 |
> |
std::cout << "Memory available for OpenMD:\t" << (unsigned long)avaliablePhysMem << " bytes" <<std::endl; |
| 95 |
> |
std::cout << " Bytes per StuntDouble:\t" << (unsigned long)bytesPerStuntDouble <<std::endl; |
| 96 |
> |
std::cout << " Bytes per Frame:\t" << (unsigned long)bytesPerFrame <<std::endl; |
| 97 |
> |
std::cout << " Frame Capacity:\t" << (unsigned long)frameCapacity <<std::endl; |
| 98 |
> |
std::cout << " Frames in trajectory:\t" << (unsigned long)nframes_ <<std::endl; |
| 99 |
> |
std::cout << " Snapshots per Block:\t" << (unsigned long)nSnapshotPerBlock_ <<std::endl; |
| 100 |
> |
std::cout << " Total number of Blocks:\t" << (unsigned long)nblocks << std::endl; |
| 101 |
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std::cout << "-----------------------------------------------------"<<std::endl; |
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|
| 103 |
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} |
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} |
| 118 |
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} |
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|
| 120 |
+ |
Snapshot* BlockSnapshotManager::getSnapshot(int id) { |
| 121 |
+ |
currentSnapshot_ = snapshots_[id]; |
| 122 |
+ |
return snapshots_[id]; |
| 123 |
+ |
} |
| 124 |
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|
| 120 |
– |
// virtual Snapshot* BlockSnapshotManager::getSnapshot(int id) { |
| 121 |
– |
// currentSnapshot_ = snapshots[id]; |
| 122 |
– |
// return snapshots_[id]; |
| 123 |
– |
//} |
| 124 |
– |
|
| 125 |
|
int BlockSnapshotManager::getNActiveBlocks() { |
| 126 |
|
#ifdef __RWSTD |
| 127 |
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int count = 0; |
| 213 |
|
|
| 214 |
|
std::vector<int> BlockSnapshotManager::getActiveBlocks() { |
| 215 |
|
std::vector<int> result; |
| 216 |
< |
oopse::copy_if(activeBlocks_.begin(), activeBlocks_.end(), std::back_inserter(result), |
| 216 |
> |
OpenMD::copy_if(activeBlocks_.begin(), activeBlocks_.end(), std::back_inserter(result), |
| 217 |
|
std::bind2nd(std::not_equal_to<int>(), -1)); |
| 218 |
|
return result; |
| 219 |
|
} |
| 220 |
|
|
| 221 |
|
Snapshot* BlockSnapshotManager::loadFrame(int frame){ |
| 222 |
< |
Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, getStorageLayout()); |
| 222 |
> |
Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, getStorageLayout()); |
| 223 |
|
snapshot->setID(frame); |
| 224 |
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|
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/** @todo fixed me */ |
