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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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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 |
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* 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 |
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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] 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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#include "brains/SimInfo.hpp" |
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#include "brains/SimSnapshotManager.hpp" |
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#include "utils/simError.h" |
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namespace oopse { |
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namespace OpenMD { |
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SimSnapshotManager::SimSnapshotManager(SimInfo* info, int storageLayout = 255) |
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SimSnapshotManager::SimSnapshotManager(SimInfo* info, int storageLayout) |
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: SnapshotManager(storageLayout), info_(info){ |
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|
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int nAtoms = info_->getNAtoms(); |
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int nRigidBodies = info_->getNRigidBodies(); |
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|
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//allocate memory for snapshots |
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previousSnapshot_ = new Snapshot(nAtoms, nRigidBodies, storageLayout); |
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currentSnapshot_ = new Snapshot(nAtoms, nRigidBodies, storageLayout); |
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} |
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int nAtoms = info_->getNAtoms(); |
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int nRigidBodies = info_->getNRigidBodies(); |
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int nCutoffGroups = info_->getNCutoffGroups(); |
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|
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//allocate memory for snapshots |
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previousSnapshot_ = new Snapshot(nAtoms, nRigidBodies, nCutoffGroups, storageLayout); |
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currentSnapshot_ = new Snapshot(nAtoms, nRigidBodies, nCutoffGroups, storageLayout); |
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} |
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SimSnapshotManager::~SimSnapshotManager(){ |
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SimSnapshotManager::~SimSnapshotManager(){ |
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delete previousSnapshot_; |
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delete currentSnapshot_; |
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previousSnapshot_ = NULL; |
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currentSnapshot_ = NULL; |
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} |
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bool SimSnapshotManager::advance() { |
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} |
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bool SimSnapshotManager::advance() { |
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*previousSnapshot_ = *currentSnapshot_; |
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currentSnapshot_->setID(currentSnapshot_->getID() + 1); |
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currentSnapshot_->clearDerivedProperties(); |
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return true; |
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} |
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} |
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Snapshot* SimSnapshotManager::getSnapshot(int id) { |
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Snapshot* SimSnapshotManager::getSnapshot(int id) { |
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if (currentSnapshot_ != NULL && currentSnapshot_->getID() == id) { |
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return currentSnapshot_; |
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return currentSnapshot_; |
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} else if (previousSnapshot_!= NULL && previousSnapshot_->getID() == id) { |
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return previousSnapshot_; |
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return previousSnapshot_; |
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} else { |
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return NULL; |
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return NULL; |
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} |
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} |
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} |
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int SimSnapshotManager::getCapacity() { |
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int SimSnapshotManager::getCapacity() { |
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return 2; |
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} |
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} |
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void SimSnapshotManager::setCapacity(int capacity) { |
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void SimSnapshotManager::setCapacity(int capacity) { |
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//give warning message |
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sprintf( painCave.errMsg, |
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"SimSnapshotManager error: can not set capacity for SimSnapshotManager.\n" ); |
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"SimSnapshotManager error: can not set capacity for SimSnapshotManager.\n" ); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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} |
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} //namespace oopse |
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} //namespace OpenMD |
