OpenMD 3.0
Molecular Dynamics in the Open
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InversionType.hpp
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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 InversionType.hpp
47 * @author tlin
48 * @date 11/01/2004
49 * @version 1.0
50 */
51
52#ifndef TYPES_INVERSIONTYPE_HPP
53#define TYPES_INVERSIONTYPE_HPP
54
55#include <config.h>
56
57namespace OpenMD {
58
59 enum InversionKey {
60 itAngle,
61 itCosAngle
62 // itHeight,
63 // itUmbrella
64 };
65
66 /**
67 * @class InversionType InversionType.hpp "types/InversionType.hpp"
68 */
70 public:
71 virtual ~InversionType() {}
72
73 virtual void calcForce(RealType cosPhi, RealType& V,
74 RealType& dVdCosPhi) = 0;
75 virtual InversionKey getKey() = 0;
76 };
77} // namespace OpenMD
78
79#endif // TYPES_INVERSIONTYPE_HPP
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.