OpenMD 3.0
Molecular Dynamics in the Open
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SnapshotManager.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 SnapshotManager.hpp
47 * @author tlin
48 * @date 10/20/2004
49 * @version 1.0
50 */
51
52#ifndef BRAINS_SNAPSHOTMANAGER_HPP
53#define BRAINS_SNAPSHOTMANAGER_HPP
54
55#include "brains/Snapshot.hpp"
56
57namespace OpenMD {
58
59 /**
60 * @class SnapshotManager SnapshotManager.hpp "brains/SnapshotManager.hpp"
61 * @brief SnapshotManager class is an abstract class which maintains
62 * a series of snapshots.
63 *
64 * @see SimSnapshotManager
65 * @see PropSnapshotManager
66 */
68 public:
69 virtual ~SnapshotManager() {
70 delete currentSnapshot_;
71 delete previousSnapshot_;
72 }
73
74 virtual bool advance() { return true; }
75 virtual bool resetToPrevious() { return true; }
76
77 virtual Snapshot* getSnapshot(int id) = 0;
78
79 /**
80 * Returns the pointer of previous snapshot
81 * @return the pointer of previous snapshot
82 */
83 Snapshot* getPrevSnapshot() { return previousSnapshot_; }
84
85 /**
86 * Returns the pointer of current snapshot
87 * @return the pointer of current snapshot
88 */
89 Snapshot* getCurrentSnapshot() { return currentSnapshot_; }
90
91 int getAtomStorageLayout() { return atomStorageLayout_; }
92 int getRigidBodyStorageLayout() { return rigidBodyStorageLayout_; }
93 int getCutoffGroupStorageLayout() { return cutoffGroupStorageLayout_; }
94
95 private:
96 int atomStorageLayout_;
97 int rigidBodyStorageLayout_;
98 int cutoffGroupStorageLayout_;
99
100 protected:
101 SnapshotManager(int atomStorageLayout, int rigidBodyStorageLayout,
102 int cutoffGroupStorageLayout) :
103 atomStorageLayout_(atomStorageLayout),
104 rigidBodyStorageLayout_(rigidBodyStorageLayout),
105 cutoffGroupStorageLayout_(cutoffGroupStorageLayout),
106 currentSnapshot_(NULL), previousSnapshot_(NULL) {}
107
108 Snapshot* currentSnapshot_;
109 Snapshot* previousSnapshot_;
110 };
111} // namespace OpenMD
112
113#endif // BRAINS_SNAPSHOTMANAGER_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.
Snapshot * getPrevSnapshot()
Returns the pointer of previous snapshot.
Snapshot * getCurrentSnapshot()
Returns the pointer of current snapshot.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.