OpenMD 3.0
Molecular Dynamics in the Open
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SimSnapshotManager.hpp
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34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45/**
46 * @file SimSnapshotManager.hpp
47 * @author tlin
48 * @date 10/20/2004
49 * @version 1.0
50 */
51
52#ifndef BRAINS_SIMSNAPSHOTMANAGER_HPP
53#define BRAINS_SIMSNAPSHOTMANAGER_HPP
54
55#include "brains/Snapshot.hpp"
57
58namespace OpenMD {
59
60 // forward declaration
61 class SimInfo;
62 /**
63 * @class SimSnapshotManager SimSnapshotManager.hpp
64 * "brains/SimSnapshotManager.hpp"
65 * @brief SimSnapshotManager class is the concrete snapshot manager for actual
66 * simulation SimSnapshotManager only maintains two snapshots.
67 * @see PropSimSnapshotManager
68 */
70 public:
71 SimSnapshotManager(SimInfo* info, int atomStorageLayout = 0,
72 int rigidBodyStorageLayout = 0,
73 int cutoffGroupStorageLayout = 0);
75 virtual bool advance();
76 virtual bool resetToPrevious();
77
78 virtual Snapshot* getSnapshot(int id);
79
80 virtual int getCapacity();
81
82 virtual void setCapacity(int);
83
84 private:
85 SimInfo* info_ {nullptr};
86 };
87} // namespace OpenMD
88
89#endif // BRAINS_SIMSNAPSHOTMANAGER_HPP
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:93
"brains/SimSnapshotManager.hpp"
The Snapshot class is a repository storing dynamic data during a Simulation.
Definition Snapshot.hpp:147
SnapshotManager class is an abstract class which maintains a series of snapshots.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.