--- trunk/src/brains/SimSnapshotManager.cpp 2005/02/13 06:57:48 318 +++ branches/development/src/brains/SimSnapshotManager.cpp 2010/07/09 23:08:25 1465 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -6,19 +6,10 @@ * redistribute this software in source and binary code form, provided * that the following conditions are met: * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright + * 1. Redistributions of source code must retain the above copyright * notice, this list of conditions and the following disclaimer. * - * 3. Redistributions in binary form must reproduce the above copyright + * 2. Redistributions in binary form must reproduce the above copyright * notice, this list of conditions and the following disclaimer in the * documentation and/or other materials provided with the * distribution. @@ -37,57 +28,66 @@ * arising out of the use of or inability to use software, even if the * University of Notre Dame has been advised of the possibility of * such damages. + * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). + * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [4] Vardeman & Gezelter, in progress (2009). */ #include "brains/SimInfo.hpp" #include "brains/SimSnapshotManager.hpp" #include "utils/simError.h" -namespace oopse { +namespace OpenMD { -SimSnapshotManager::SimSnapshotManager(SimInfo* info, int storageLayout = 255) + SimSnapshotManager::SimSnapshotManager(SimInfo* info, int storageLayout) : SnapshotManager(storageLayout), info_(info){ - int nAtoms = info_->getNAtoms(); - int nRigidBodies = info_->getNRigidBodies(); + int nAtoms = info_->getNAtoms(); + int nRigidBodies = info_->getNRigidBodies(); - //allocate memory for snapshots - previousSnapshot_ = new Snapshot(nAtoms, nRigidBodies, storageLayout); - currentSnapshot_ = new Snapshot(nAtoms, nRigidBodies, storageLayout); -} + //allocate memory for snapshots + previousSnapshot_ = new Snapshot(nAtoms, nRigidBodies, storageLayout); + currentSnapshot_ = new Snapshot(nAtoms, nRigidBodies, storageLayout); + } -SimSnapshotManager::~SimSnapshotManager(){ + SimSnapshotManager::~SimSnapshotManager(){ delete previousSnapshot_; delete currentSnapshot_; previousSnapshot_ = NULL; currentSnapshot_ = NULL; -} -bool SimSnapshotManager::advance() { + } + bool SimSnapshotManager::advance() { *previousSnapshot_ = *currentSnapshot_; currentSnapshot_->setID(currentSnapshot_->getID() + 1); return true; -} + } -Snapshot* SimSnapshotManager::getSnapshot(int id) { + Snapshot* SimSnapshotManager::getSnapshot(int id) { if (currentSnapshot_ != NULL && currentSnapshot_->getID() == id) { - return currentSnapshot_; + return currentSnapshot_; } else if (previousSnapshot_!= NULL && previousSnapshot_->getID() == id) { - return previousSnapshot_; + return previousSnapshot_; } else { - return NULL; + return NULL; } -} + } -int SimSnapshotManager::getCapacity() { + int SimSnapshotManager::getCapacity() { return 2; -} + } -void SimSnapshotManager::setCapacity(int capacity) { + void SimSnapshotManager::setCapacity(int capacity) { //give warning message sprintf( painCave.errMsg, - "SimSnapshotManager error: can not set capacity for SimSnapshotManager.\n" ); + "SimSnapshotManager error: can not set capacity for SimSnapshotManager.\n" ); painCave.isFatal = 0; simError(); -} + } -} //namespace oopse +} //namespace OpenMD