SimSnapshotManager.cpp

/*
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 *    this software without specific prior written permission.
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 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
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 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 * POSSIBILITY OF SUCH DAMAGE.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#include "brains/SimSnapshotManager.hpp"
 
#include "brains/SimInfo.hpp"
#include "utils/simError.h"
 
namespace OpenMD {
 
  SimSnapshotManager::SimSnapshotManager(SimInfo* info, int atomStorageLayout,
                                         int rigidBodyStorageLayout,
                                         int cutoffGroupStorageLayout) :
      SnapshotManager(atomStorageLayout, rigidBodyStorageLayout,
                      cutoffGroupStorageLayout),
      info_(info) {
    int nAtoms        = info_->getNAtoms();
    int nRigidBodies  = info_->getNRigidBodies();
    int nCutoffGroups = info_->getNCutoffGroups();
    bool usePBC = info_->getSimParams()->getUsePeriodicBoundaryConditions();
 
    // allocate memory for snapshots
    previousSnapshot_ =
        new Snapshot(nAtoms, nRigidBodies, nCutoffGroups, atomStorageLayout,
                     rigidBodyStorageLayout, cutoffGroupStorageLayout, usePBC);
    currentSnapshot_ =
        new Snapshot(nAtoms, nRigidBodies, nCutoffGroups, atomStorageLayout,
                     rigidBodyStorageLayout, cutoffGroupStorageLayout, usePBC);
  }
 
  SimSnapshotManager::~SimSnapshotManager() {
    delete previousSnapshot_;
    delete currentSnapshot_;
    previousSnapshot_ = NULL;
    currentSnapshot_  = NULL;
  }
 
  bool SimSnapshotManager::advance() {
    *previousSnapshot_ = *currentSnapshot_;
    currentSnapshot_->setID(currentSnapshot_->getID() + 1);
    currentSnapshot_->clearDerivedProperties();
    return true;
  }
 
  bool SimSnapshotManager::resetToPrevious() {
    int prevID        = previousSnapshot_->getID();
    *currentSnapshot_ = *previousSnapshot_;
    currentSnapshot_->setID(prevID);
    return true;
  }
 
  Snapshot* SimSnapshotManager::getSnapshot(int id) {
    if (currentSnapshot_ != NULL && currentSnapshot_->getID() == id) {
      return currentSnapshot_;
    } else if (previousSnapshot_ != NULL && previousSnapshot_->getID() == id) {
      return previousSnapshot_;
    } else {
      return NULL;
    }
  }
 
  int SimSnapshotManager::getCapacity() { return 2; }
 
  void SimSnapshotManager::setCapacity(int) {
    // give warning message
    snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
             "SimSnapshotManager error: can not set capacity for "
             "SimSnapshotManager.\n");
    painCave.isFatal = 0;
    simError();
  }
 
}  // namespace OpenMD