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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 |
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< |
* 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 |
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> |
* 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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RealType avaliablePhysMem = physMem - rssMem; |
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+ |
|
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|
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int bytesPerStuntDouble = DataStorage::getBytesPerStuntDouble(storageLayout); |
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|
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int bytesPerFrame = (nRigidBodies_ + nAtoms_) * bytesPerStuntDouble; |
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|
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< |
int frameCapacity = int (avaliablePhysMem / bytesPerFrame); |
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|
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< |
nSnapshotPerBlock_ = frameCapacity /blockCapacity_ ; |
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> |
// total number of frames that can fit in memory |
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> |
RealType frameCapacity = avaliablePhysMem / bytesPerFrame; |
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> |
|
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> |
// number of frames in each block given the need to hold multiple blocks |
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> |
// in memory at the same time: |
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> |
nSnapshotPerBlock_ = int(frameCapacity) / blockCapacity_; |
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reader_ = new DumpReader(info, filename); |
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nframes_ = reader_->getNFrames(); |
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– |
|
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int nblocks = nframes_ / nSnapshotPerBlock_; |
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< |
if (nframes_ % nSnapshotPerBlock_ != 0) { |
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> |
if (nframes_ % int(nSnapshotPerBlock_) != 0) { |
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++nblocks; |
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} |
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|
| 86 |
|
|
| 87 |
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snapshots_.insert(snapshots_.begin(), nframes_, static_cast<Snapshot*>(NULL)); |
| 88 |
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|
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< |
// std::cout << "physmem = " << int(physMem) << "\trssMem = "<< int(rssMem) << "\t availablePhysMem = " << int(avaliablePhysMem) <<std::endl; |
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// std::cout << "nSnapshotPerBlock = " << nSnapshotPerBlock_ << "\t total block = " << nblocks << std::endl; |
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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; |
| 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; |
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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; |
| 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 |
> |
std::cout << "-----------------------------------------------------"<<std::endl; |
| 102 |
|
|
| 103 |
|
} |
| 104 |
|
|
| 117 |
|
} |
| 118 |
|
} |
| 119 |
|
|
| 120 |
+ |
Snapshot* BlockSnapshotManager::getSnapshot(int id) { |
| 121 |
+ |
currentSnapshot_ = snapshots_[id]; |
| 122 |
+ |
return snapshots_[id]; |
| 123 |
+ |
} |
| 124 |
+ |
|
| 125 |
|
int BlockSnapshotManager::getNActiveBlocks() { |
| 126 |
|
#ifdef __RWSTD |
| 127 |
|
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 |
|
|
| 225 |
|
/** @todo fixed me */ |
| 226 |
|
Snapshot* oldSnapshot = currentSnapshot_; |
| 227 |
|
currentSnapshot_ = snapshot; |
| 228 |
|
reader_->readFrame(frame); |
| 229 |
< |
currentSnapshot_ = oldSnapshot; |
| 229 |
> |
|
| 230 |
> |
// What was this for? It doesn't make sense! |
| 231 |
> |
//currentSnapshot_ = oldSnapshot; |
| 232 |
> |
|
| 233 |
|
return snapshot; |
| 234 |
|
} |
| 235 |
|
|
| 237 |
|
return reader_->getNFrames(); |
| 238 |
|
} |
| 239 |
|
|
| 240 |
+ |
void BlockSnapshotManager::needCOMprops(bool ncp) { |
| 241 |
+ |
reader_->setNeedCOMprops(ncp); |
| 242 |
+ |
} |
| 243 |
+ |
|
| 244 |
|
} |
